For BMRB entry 25530: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 32 (E): N 121.770 121.770 122.650 -0.880 RESID 32 (E): HA 4.272 4.272 4.240 0.032 RESID 32 (E): C 176.387 176.387 176.667 -0.280 RESID 32 (E): CA 56.858 56.858 57.613 -0.755 RESID 32 (E): CB 30.106 30.106 30.097 0.009 RESID 32 (E): H 8.340 8.340 8.633 -0.293 RESID 33 (K): N 122.091 122.091 120.349 1.742 RESID 33 (K): HA 4.345 4.345 4.345 -0.000 RESID 33 (K): C 176.344 176.344 176.071 0.273 RESID 33 (K): CA 56.067 56.067 56.333 -0.266 RESID 33 (K): CB 33.203 33.203 32.752 0.451 RESID 33 (K): H 8.244 8.244 8.230 0.014 RESID 34 (E): N 122.320 122.320 122.591 -0.271 RESID 34 (E): HA 4.339 4.339 4.526 -0.187 RESID 34 (E): C 176.279 176.279 175.650 0.629 RESID 34 (E): CA 56.133 56.133 55.346 0.787 RESID 34 (E): CB 30.501 30.501 32.358 -1.857 RESID 34 (E): H 8.355 8.355 8.525 -0.170 RESID 35 (E): N 122.961 122.961 121.645 1.316 RESID 35 (E): HA 4.347 4.347 4.549 -0.202 RESID 35 (E): CA 56.462 56.462 55.660 0.802 RESID 35 (E): CB 30.435 30.435 29.951 0.484 RESID 35 (E): H 8.434 8.434 8.775 -0.341 RESID 36 (K): N 123.420 123.420 127.175 -3.755 RESID 36 (K): HA 4.397 4.397 4.371 0.026 RESID 36 (K): C 176.107 176.107 175.911 0.196 RESID 36 (K): CA 56.528 56.528 55.953 0.575 RESID 36 (K): CB 32.873 32.873 31.367 1.506 RESID 36 (K): H 8.439 8.439 8.736 -0.297 RESID 37 (K): HA 4.493 4.493 4.577 -0.084 RESID 37 (K): C 175.632 175.632 175.091 0.541 RESID 37 (K): CA 56.067 56.067 55.422 0.645 RESID 37 (K): CB 33.269 33.269 34.228 -0.959 RESID 38 (V): N 122.379 122.379 118.200 4.179 RESID 38 (V): HA 4.626 4.626 4.588 0.038 RESID 38 (V): C 175.718 175.718 175.635 0.083 RESID 38 (V): CA 62.459 62.459 59.517 2.942 RESID 38 (V): CB 33.137 33.137 34.512 -1.375 RESID 38 (V): H 8.106 8.106 8.360 -0.254 RESID 39 (R): N 123.328 123.328 121.851 1.477 RESID 39 (R): HA 4.957 4.957 4.537 0.420 RESID 39 (R): C 174.336 174.336 175.558 -1.222 RESID 39 (R): CA 54.090 54.090 55.209 -1.119 RESID 39 (R): CB 33.071 33.071 30.631 2.440 RESID 39 (R): H 9.009 9.009 8.599 0.410 RESID 40 (E): N 118.231 118.231 120.013 -1.782 RESID 40 (E): HA 4.609 4.609 4.487 0.122 RESID 40 (E): C 177.618 177.618 176.069 1.549 RESID 40 (E): CA 56.528 56.528 56.003 0.525 RESID 40 (E): CB 30.633 30.633 30.460 0.173 RESID 40 (E): H 8.379 8.379 8.607 -0.228 RESID 41 (L): N 122.732 122.732 122.963 -0.231 RESID 41 (L): HA 4.504 4.504 4.638 -0.134 RESID 41 (L): C 178.611 178.611 176.335 2.276 RESID 41 (L): CA 56.462 56.462 53.910 2.552 RESID 41 (L): CB 41.509 41.509 40.370 1.139 RESID 41 (L): H 8.146 8.146 8.497 -0.351 RESID 42 (T): N 114.255 114.255 116.154 -1.899 RESID 42 (T): HA 4.666 4.666 4.770 -0.104 RESID 42 (T): C 173.883 173.883 174.133 -0.250 RESID 42 (T): CA 60.086 60.086 59.161 0.924 RESID 42 (T): CB 68.191 68.191 69.292 -1.101 RESID 42 (T): H 9.198 9.198 7.805 1.393 RESID 43 (P): HA 4.284 4.284 4.356 -0.072 RESID 43 (P): C 179.690 179.690 178.446 1.244 RESID 43 (P): CA 65.885 65.885 65.544 0.341 RESID 43 (P): CB 31.556 31.556 31.942 -0.386 RESID 44 (Q): N 116.307 116.307 117.569 -1.262 RESID 44 (Q): HA 4.036 4.036 4.352 -0.316 RESID 44 (Q): C 179.237 179.237 177.935 1.302 RESID 44 (Q): CA 59.559 59.559 58.806 0.752 RESID 44 (Q): CB 27.866 27.866 27.298 0.568 RESID 44 (Q): H 8.256 8.256 8.605 -0.349 RESID 45 (E): N 121.312 121.312 120.214 1.098 RESID 45 (E): HA 3.922 3.922 4.220 -0.298 RESID 45 (E): C 178.827 178.827 179.059 -0.232 RESID 45 (E): CA 59.230 59.230 58.924 0.306 RESID 45 (E): CB 30.567 30.567 28.898 1.669 RESID 45 (E): H 7.883 7.883 8.534 -0.651 RESID 46 (L): N 120.441 120.441 119.672 0.769 RESID 46 (L): HA 4.041 4.041 4.219 -0.178 RESID 46 (L): C 178.567 178.567 178.958 -0.391 RESID 46 (L): CA 57.846 57.846 57.100 0.746 RESID 46 (L): CB 41.044 41.044 41.311 -0.267 RESID 46 (L): H 8.649 8.649 7.897 0.752 RESID 47 (E): N 118.750 118.750 120.318 -1.568 RESID 47 (E): HA 3.926 3.926 3.943 -0.017 RESID 47 (E): C 179.129 179.129 179.106 0.023 RESID 47 (E): CA 59.493 59.493 60.165 -0.672 RESID 47 (E): CB 29.052 29.052 29.382 -0.330 RESID 47 (E): H 7.795 7.795 8.027 -0.232 RESID 48 (L): N 119.856 119.856 117.947 1.909 RESID 48 (L): HA 4.003 4.003 4.110 -0.107 RESID 48 (L): C 178.136 178.136 178.418 -0.282 RESID 48 (L): CA 58.373 58.373 58.184 0.189 RESID 48 (L): CB 41.703 41.703 41.546 0.157 RESID 48 (L): H 7.723 7.723 7.600 0.123 RESID 49 (F): N 119.456 119.456 120.584 -1.128 RESID 49 (F): HA 3.539 3.539 4.190 -0.651 RESID 49 (F): C 176.128 176.128 176.760 -0.632 RESID 49 (F): CA 62.590 62.590 61.484 1.106 RESID 49 (F): CB 39.331 39.331 39.725 -0.394 RESID 49 (F): H 8.539 8.539 7.842 0.697 RESID 50 (K): N 116.445 116.445 119.378 -2.933 RESID 50 (K): HA 3.260 3.260 3.841 -0.581 RESID 50 (K): C 178.287 178.287 178.778 -0.491 RESID 50 (K): CA 59.955 59.955 59.517 0.438 RESID 50 (K): CB 32.544 32.544 32.035 0.509 RESID 50 (K): H 8.370 8.370 8.505 -0.135 RESID 51 (R): N 117.793 117.793 119.427 -1.634 RESID 51 (R): HA 3.936 3.936 4.014 -0.078 RESID 51 (R): C 179.237 179.237 177.728 1.509 RESID 51 (R): CA 58.637 58.637 58.114 0.523 RESID 51 (R): CB 30.304 30.304 29.761 0.543 RESID 51 (R): H 7.827 7.827 8.447 -0.620 RESID 52 (A): N 121.083 121.083 120.686 0.397 RESID 52 (A): HA 3.553 3.553 4.084 -0.531 RESID 52 (A): C 178.460 178.460 178.688 -0.228 RESID 52 (A): CA 54.815 54.815 54.068 0.747 RESID 52 (A): CB 20.420 20.420 18.850 1.570 RESID 52 (A): H 8.445 8.445 7.061 1.384 RESID 53 (M): N 110.557 110.557 114.317 -3.760 RESID 53 (M): HA 4.064 4.064 4.049 0.015 RESID 53 (M): C 176.430 176.430 176.983 -0.553 RESID 53 (M): CA 53.168 53.168 54.956 -1.788 RESID 53 (M): CB 30.435 30.435 31.994 -1.559 RESID 53 (M): H 7.357 7.357 7.753 -0.396 RESID 54 (G): N 108.400 108.400 106.636 1.764 RESID 54 (G): C 174.595 174.595 174.753 -0.158 RESID 54 (G): CA 46.645 46.645 45.168 1.477 RESID 54 (G): H 7.365 7.365 7.391 -0.026 RESID 55 (I): N 120.881 120.881 121.466 -0.585 RESID 55 (I): HA 4.159 4.159 3.489 0.670 RESID 55 (I): C 175.826 175.826 176.001 -0.175 RESID 55 (I): CA 62.459 62.459 61.724 0.735 RESID 55 (I): CB 36.234 36.234 37.171 -0.937 RESID 55 (I): H 7.811 7.811 7.498 0.313 RESID 56 (T): N 124.199 124.199 120.015 4.184 RESID 56 (T): HA 4.931 4.931 4.901 0.030 RESID 56 (T): C 173.451 173.451 172.436 1.015 RESID 56 (T): CA 59.296 59.296 59.001 0.295 RESID 56 (T): CB 70.311 70.311 70.359 -0.048 RESID 56 (T): H 9.650 9.650 8.039 1.611 RESID 58 (H): HA 4.630 4.630 4.518 0.112 RESID 58 (H): C 176.776 176.776 174.869 1.907 RESID 58 (H): CA 58.044 58.044 59.334 -1.290 RESID 58 (H): CB 30.963 30.963 30.544 0.419 RESID 59 (N): N 115.116 115.116 114.508 0.608 RESID 59 (N): HA 5.147 5.147 4.441 0.706 RESID 59 (N): C 177.574 177.574 175.408 2.166 RESID 59 (N): CA 52.048 52.048 51.195 0.853 RESID 59 (N): CB 38.935 38.935 37.136 1.799 RESID 59 (N): H 7.727 7.727 8.240 -0.513 RESID 60 (Y): N 121.999 121.999 122.956 -0.957 RESID 60 (Y): HA 3.876 3.876 4.334 -0.458 RESID 60 (Y): C 177.143 177.143 177.414 -0.271 RESID 60 (Y): CA 63.513 63.513 62.893 0.620 RESID 60 (Y): CB 39.067 39.067 39.276 -0.209 RESID 60 (Y): H 7.874 7.874 7.474 0.400 RESID 61 (W): N 117.167 117.167 117.790 -0.623 RESID 61 (W): HA 4.468 4.468 4.387 0.081 RESID 61 (W): C 179.086 179.086 178.171 0.915 RESID 61 (W): CA 59.757 59.757 59.915 -0.158 RESID 61 (W): CB 27.866 27.866 28.444 -0.578 RESID 61 (W): H 8.573 8.573 8.405 0.168 RESID 62 (Q): N 122.412 122.412 120.252 2.160 RESID 62 (Q): HA 3.889 3.889 3.731 0.158 RESID 62 (Q): C 179.301 179.301 177.479 1.822 RESID 62 (Q): CA 58.900 58.900 58.256 0.644 RESID 62 (Q): CB 28.063 28.063 27.263 0.800 RESID 62 (Q): H 7.646 7.646 6.794 0.852 RESID 63 (W): N 120.685 120.685 120.520 0.165 RESID 63 (W): HA 3.967 3.967 4.125 -0.158 RESID 63 (W): C 179.323 179.323 178.589 0.734 RESID 63 (W): CA 61.338 61.338 60.607 0.731 RESID 63 (W): CB 29.447 29.447 29.124 0.323 RESID 63 (W): H 7.803 7.803 7.871 -0.068 RESID 64 (A): N 126.215 126.215 120.305 5.910 RESID 64 (A): HA 3.140 3.140 4.017 -0.877 RESID 64 (A): C 179.625 179.625 179.265 0.360 RESID 64 (A): CA 55.738 55.738 54.478 1.260 RESID 64 (A): CB 17.587 17.587 18.151 -0.563 RESID 64 (A): H 9.405 9.405 8.466 0.939 RESID 65 (S): N 112.913 112.913 113.542 -0.629 RESID 65 (S): HA 4.293 4.293 4.254 0.039 RESID 65 (S): C 177.359 177.359 176.389 0.970 RESID 65 (S): CA 61.207 61.207 60.834 0.373 RESID 65 (S): CB 62.459 62.459 63.080 -0.621 RESID 65 (S): H 7.708 7.708 7.621 0.087 RESID 66 (R): N 119.568 119.568 118.462 1.106 RESID 66 (R): HA 4.026 4.026 4.098 -0.072 RESID 66 (R): C 176.279 176.279 177.846 -1.567 RESID 66 (R): CA 58.241 58.241 58.067 0.174 RESID 66 (R): CB 31.424 31.424 30.232 1.192 RESID 66 (R): H 7.569 7.569 7.686 -0.117 RESID 67 (T): N 102.542 102.542 108.290 -5.748 RESID 67 (T): HA 4.628 4.628 4.218 0.410 RESID 67 (T): C 172.933 172.933 174.415 -1.482 RESID 67 (T): CA 59.889 59.889 62.152 -2.263 RESID 67 (T): CB 69.907 69.907 69.410 0.496 RESID 67 (T): H 7.219 7.219 7.834 -0.615 RESID 68 (N): N 119.752 119.752 120.588 -0.836 RESID 68 (N): HA 4.419 4.419 4.333 0.086 RESID 68 (N): C 174.790 174.790 174.689 0.101 RESID 68 (N): CA 53.893 53.893 53.940 -0.047 RESID 68 (N): CB 36.102 36.102 37.099 -0.997 RESID 68 (N): H 7.683 7.683 7.893 -0.210 RESID 69 (N): N 112.265 112.265 115.864 -3.599 RESID 69 (N): HA 3.884 3.884 4.512 -0.628 RESID 69 (N): C 174.120 174.120 174.741 -0.621 RESID 69 (N): CA 54.024 54.024 54.748 -0.724 RESID 69 (N): CB 36.366 36.366 37.446 -1.080 RESID 69 (N): H 9.491 9.491 8.695 0.796 RESID 70 (F): N 113.274 113.274 111.067 2.207 RESID 70 (F): HA 3.230 3.230 3.912 -0.682 RESID 70 (F): C 174.747 174.747 174.622 0.125 RESID 70 (F): CA 60.021 60.021 59.148 0.873 RESID 70 (F): CB 35.114 35.114 36.931 -1.817 RESID 70 (F): H 7.639 7.639 7.635 0.004 RESID 71 (K): N 125.023 125.023 122.497 2.526 RESID 71 (K): HA 4.611 4.611 4.444 0.167 RESID 71 (K): C 174.401 174.401 174.430 -0.029 RESID 71 (K): CA 55.079 55.079 55.577 -0.498 RESID 71 (K): CB 29.974 29.974 31.279 -1.304 RESID 71 (K): H 8.106 8.106 7.477 0.629 RESID 72 (L): N 121.587 121.587 123.852 -2.265 RESID 72 (L): HA 5.015 5.015 4.328 0.687 RESID 72 (L): C 176.107 176.107 175.240 0.867 RESID 72 (L): CA 52.707 52.707 53.520 -0.813 RESID 72 (L): CB 45.195 45.195 44.575 0.619 RESID 72 (L): H 7.281 7.281 7.404 -0.123 RESID 73 (L): N 123.878 123.878 119.978 3.900 RESID 73 (L): HA 4.683 4.683 4.575 0.108 RESID 73 (L): C 174.574 174.574 175.455 -0.881 RESID 73 (L): CA 52.707 52.707 54.161 -1.454 RESID 73 (L): CB 45.459 45.459 45.015 0.444 RESID 73 (L): H 8.790 8.790 7.827 0.963 RESID 74 (T): N 108.774 108.774 114.611 -5.837 RESID 74 (T): HA 5.283 5.283 4.510 0.773 RESID 74 (T): C 170.710 170.710 172.516 -1.806 RESID 74 (T): CA 58.769 58.769 61.534 -2.765 RESID 74 (T): CB 72.079 72.079 70.820 1.260 RESID 74 (T): H 8.798 8.798 8.166 0.632 RESID 75 (D): N 123.878 123.878 124.408 -0.530 RESID 75 (D): HA 5.542 5.542 4.929 0.613 RESID 75 (D): C 178.330 178.330 176.735 1.595 RESID 75 (D): CA 52.707 52.707 53.514 -0.807 RESID 75 (D): CB 42.297 42.297 42.481 -0.184 RESID 75 (D): H 8.368 8.368 8.549 -0.181 RESID 76 (G): N 109.407 109.407 111.570 -2.163 RESID 76 (G): C 173.430 173.430 174.541 -1.111 RESID 76 (G): CA 45.393 45.393 46.411 -1.018 RESID 76 (G): H 9.217 9.217 8.770 0.447 RESID 77 (E): N 122.228 122.228 117.337 4.891 RESID 77 (E): HA 4.896 4.896 4.852 0.044 RESID 77 (E): C 176.668 176.668 175.123 1.545 RESID 77 (E): CA 58.505 58.505 54.236 4.269 RESID 77 (E): CB 32.610 32.610 33.144 -0.534 RESID 77 (E): H 9.393 9.393 8.017 1.376 RESID 78 (W): N 124.818 124.818 118.729 6.089 RESID 78 (W): HA 5.032 5.032 4.855 0.177 RESID 78 (W): C 175.545 175.545 175.862 -0.317 RESID 78 (W): CA 57.714 57.714 55.017 2.697 RESID 78 (W): CB 32.544 32.544 29.759 2.784 RESID 78 (W): H 10.541 10.541 8.656 1.885 RESID 79 (V): N 125.756 125.756 120.177 5.579 RESID 79 (V): HA 5.248 5.248 3.915 1.333 RESID 79 (V): C 174.747 174.747 174.786 -0.039 RESID 79 (V): CA 60.765 60.765 62.050 -1.286 RESID 79 (V): CB 34.455 34.455 31.668 2.787 RESID 79 (V): H 9.838 9.838 8.182 1.656 RESID 80 (W): N 124.199 124.199 125.627 -1.428 RESID 80 (W): HA 5.679 5.679 4.592 1.087 RESID 80 (W): C 173.235 173.235 174.495 -1.260 RESID 80 (W): CA 57.055 57.055 54.443 2.612 RESID 80 (W): CB 32.478 32.478 30.505 1.974 RESID 80 (W): H 9.172 9.172 7.269 1.903 RESID 81 (V): N 120.547 120.547 120.483 0.064 RESID 81 (V): HA 4.208 4.208 4.067 0.141 RESID 81 (V): C 176.107 176.107 175.950 0.157 RESID 81 (V): CA 61.536 61.536 61.424 0.112 RESID 81 (V): CB 32.544 32.544 31.949 0.595 RESID 81 (V): H 8.228 8.228 8.178 0.050 RESID 82 (E): N 129.330 129.330 129.757 -0.427 RESID 82 (E): HA 4.071 4.071 4.131 -0.060 RESID 82 (E): C 176.128 176.128 177.467 -1.339 RESID 82 (E): CA 59.559 59.559 58.858 0.701 RESID 82 (E): CB 30.304 30.304 30.262 0.042 RESID 82 (E): H 8.592 8.592 7.882 0.710 RESID 83 (G): N 115.738 115.738 112.567 3.171 RESID 83 (G): C 176.236 176.236 174.702 1.534 RESID 83 (G): CA 45.195 45.195 45.578 -0.383 RESID 83 (G): H 9.123 9.123 8.756 0.367 RESID 84 (Y): N 120.121 120.121 120.413 -0.292 RESID 84 (Y): HA 4.389 4.389 4.641 -0.252 RESID 84 (Y): C 175.329 175.329 176.465 -1.136 RESID 84 (Y): CA 58.241 58.241 55.767 2.474 RESID 84 (Y): CB 36.234 36.234 37.482 -1.248 RESID 84 (Y): H 8.829 8.829 7.938 0.891 RESID 85 (E): N 121.404 121.404 120.935 0.469 RESID 85 (E): HA 2.983 2.983 3.875 -0.892 RESID 85 (E): C 178.848 178.848 178.545 0.303 RESID 85 (E): CA 60.416 60.416 59.216 1.200 RESID 85 (E): CB 27.536 27.536 28.634 -1.098 RESID 85 (E): H 9.141 9.141 8.693 0.448 RESID 86 (E): N 118.114 118.114 119.039 -0.925 RESID 86 (E): HA 3.927 3.927 4.072 -0.145 RESID 86 (E): C 176.776 176.776 177.615 -0.839 RESID 86 (E): CA 57.978 57.978 58.471 -0.493 RESID 86 (E): CB 29.249 29.249 29.407 -0.158 RESID 86 (E): H 8.604 8.604 8.504 0.100 RESID 87 (H): N 117.252 117.252 115.563 1.689 RESID 87 (H): HA 4.125 4.125 4.430 -0.305 RESID 87 (H): C 176.517 176.517 175.747 0.770 RESID 87 (H): CA 56.924 56.924 56.377 0.547 RESID 87 (H): CB 32.742 32.742 30.677 2.065 RESID 87 (H): H 8.084 8.084 8.017 0.067 RESID 88 (I): N 120.900 120.900 118.744 2.156 RESID 88 (I): HA 2.302 2.302 3.923 -1.621 RESID 88 (I): C 176.560 176.560 176.856 -0.296 RESID 88 (I): CA 64.040 64.040 62.893 1.147 RESID 88 (I): CB 37.222 37.222 38.323 -1.101 RESID 88 (I): H 7.186 7.186 7.438 -0.252 RESID 89 (G): C 173.646 173.646 174.160 -0.514 RESID 89 (G): CA 45.261 45.261 45.335 -0.074 RESID 90 (K): N 119.499 119.499 119.981 -0.482 RESID 90 (K): HA 4.373 4.373 4.550 -0.177 RESID 90 (K): C 175.567 175.567 175.740 -0.173 RESID 90 (K): CA 54.815 54.815 54.917 -0.102 RESID 90 (K): CB 33.730 33.730 34.189 -0.459 RESID 90 (K): H 7.124 7.124 7.739 -0.615 RESID 91 (Q): HA 4.465 4.465 4.459 0.006 RESID 91 (Q): C 174.876 174.876 175.254 -0.378 RESID 91 (Q): CA 55.210 55.210 55.532 -0.322 RESID 91 (Q): CB 27.997 27.997 27.947 0.050 RESID 92 (L): N 126.490 126.490 123.596 2.894 RESID 92 (L): HA 4.649 4.649 5.008 -0.359 RESID 92 (L): C 174.315 174.315 175.217 -0.902 RESID 92 (L): CA 52.443 52.443 51.425 1.018 RESID 92 (L): CB 43.087 43.087 41.601 1.486 RESID 92 (L): H 8.003 8.003 7.903 0.100 RESID 93 (P): HA 4.343 4.343 4.496 -0.153 RESID 93 (P): CB 31.556 31.556 32.460 -0.904 RESID 95 (N): HA 4.501 4.501 4.450 0.051 RESID 95 (N): C 175.480 175.480 176.041 -0.561 RESID 95 (N): CA 54.749 54.749 55.423 -0.674 RESID 95 (N): CB 37.156 37.156 38.485 -1.329 RESID 96 (Q): N 117.102 117.102 115.893 1.209 RESID 96 (Q): HA 4.358 4.358 4.426 -0.068 RESID 96 (Q): C 175.891 175.891 174.300 1.591 RESID 96 (Q): CA 55.738 55.738 54.489 1.250 RESID 96 (Q): CB 31.819 31.819 29.454 2.365 RESID 96 (Q): H 7.712 7.712 7.606 0.106 RESID 97 (A): N 121.724 121.724 123.886 -2.162 RESID 97 (A): HA 3.979 3.979 4.267 -0.288 RESID 97 (A): C 178.481 178.481 176.770 1.711 RESID 97 (A): CA 53.563 53.563 52.334 1.229 RESID 97 (A): CB 19.827 19.827 19.449 0.378 RESID 97 (A): H 7.499 7.499 7.371 0.128 RESID 98 (R): N 123.817 123.817 123.293 0.524 RESID 98 (R): HA 3.964 3.964 4.169 -0.205 RESID 98 (R): C 172.199 172.199 173.656 -1.457 RESID 98 (R): CA 53.959 53.959 55.168 -1.209 RESID 98 (R): CB 30.040 30.040 30.280 -0.240 RESID 98 (R): H 10.810 10.810 8.453 2.357 RESID 99 (A): N 115.496 115.496 120.669 -5.173 RESID 99 (A): HA 5.074 5.074 3.725 1.349 RESID 99 (A): C 175.740 175.740 174.164 1.576 RESID 99 (A): CA 51.586 51.586 51.125 0.461 RESID 99 (A): CB 23.780 23.780 20.991 2.789 RESID 99 (A): H 6.200 6.200 7.002 -0.802 RESID 100 (W): N 120.396 120.396 119.053 1.343 RESID 100 (W): HA 4.999 4.999 5.185 -0.186 RESID 100 (W): C 174.358 174.358 174.238 0.120 RESID 100 (W): CA 57.385 57.385 55.609 1.776 RESID 100 (W): CB 33.071 33.071 32.970 0.101 RESID 100 (W): H 9.944 9.944 8.921 1.023 RESID 101 (S): N 121.404 121.404 113.339 8.065 RESID 101 (S): HA 3.720 3.720 5.108 -1.388 RESID 101 (S): C 175.653 175.653 175.795 -0.142 RESID 101 (S): CA 57.319 57.319 56.739 0.580 RESID 101 (S): CB 62.913 62.913 65.492 -2.579 RESID 101 (S): H 8.584 8.584 8.746 -0.162 RESID 102 (W): N 121.358 121.358 123.390 -2.032 RESID 102 (W): HA 4.569 4.569 4.455 0.114 RESID 102 (W): C 178.891 178.891 178.122 0.769 RESID 102 (W): CA 61.207 61.207 61.353 -0.146 RESID 102 (W): CB 28.854 28.854 29.516 -0.662 RESID 102 (W): H 8.796 8.796 9.218 -0.422 RESID 103 (E): N 119.671 119.671 117.052 2.619 RESID 103 (E): HA 4.052 4.052 4.243 -0.191 RESID 103 (E): C 177.747 177.747 178.660 -0.913 RESID 103 (E): CA 59.691 59.691 58.881 0.810 RESID 103 (E): CB 29.645 29.645 28.884 0.761 RESID 103 (E): H 8.363 8.363 8.913 -0.550 RESID 104 (F): N 121.862 121.862 121.289 0.573 RESID 104 (F): HA 4.203 4.203 4.520 -0.317 RESID 104 (F): C 177.855 177.855 176.799 1.056 RESID 104 (F): CA 61.338 61.338 60.642 0.696 RESID 104 (F): CB 39.199 39.199 40.269 -1.070 RESID 104 (F): H 8.178 8.178 8.155 0.023 RESID 105 (I): N 120.351 120.351 120.726 -0.375 RESID 105 (I): HA 3.049 3.049 3.367 -0.318 RESID 105 (I): C 177.272 177.272 177.871 -0.599 RESID 105 (I): CA 65.557 65.557 65.608 -0.051 RESID 105 (I): CB 37.947 37.947 37.733 0.214 RESID 105 (I): H 8.084 8.084 8.509 -0.425 RESID 106 (K): N 117.443 117.443 118.337 -0.894 RESID 106 (K): HA 3.891 3.891 3.916 -0.025 RESID 106 (K): C 179.863 179.863 178.345 1.518 RESID 106 (K): CA 60.218 60.218 59.620 0.598 RESID 106 (K): CB 31.951 31.951 32.433 -0.482 RESID 106 (K): H 8.928 8.928 7.869 1.059 RESID 107 (N): N 119.372 119.372 118.218 1.154 RESID 107 (N): HA 4.476 4.476 4.384 0.092 RESID 107 (N): C 177.769 177.769 177.787 -0.018 RESID 107 (N): CA 56.067 56.067 55.705 0.363 RESID 107 (N): CB 37.947 37.947 37.905 0.042 RESID 107 (N): H 8.303 8.303 7.613 0.690 RESID 108 (R): N 121.312 121.312 120.282 1.030 RESID 108 (R): HA 3.883 3.883 3.904 -0.021 RESID 108 (R): C 178.567 178.567 178.486 0.081 RESID 108 (R): CA 58.439 58.439 58.432 0.007 RESID 108 (R): CB 29.381 29.381 29.680 -0.299 RESID 108 (R): H 7.851 7.851 7.450 0.401 RESID 109 (L): N 117.390 117.390 118.609 -1.219 RESID 109 (L): HA 3.893 3.893 3.951 -0.058 RESID 109 (L): C 178.870 178.870 179.377 -0.507 RESID 109 (L): CA 57.385 57.385 57.571 -0.186 RESID 109 (L): CB 41.439 41.439 41.586 -0.147 RESID 109 (L): H 7.625 7.625 7.365 0.260 RESID 110 (K): N 118.093 118.093 119.499 -1.406 RESID 110 (K): HA 4.097 4.097 3.991 0.106 RESID 110 (K): C 178.913 178.913 179.431 -0.518 RESID 110 (K): CA 58.505 58.505 59.528 -1.023 RESID 110 (K): CB 32.412 32.412 32.019 0.393 RESID 110 (K): H 7.481 7.481 7.714 -0.233 RESID 111 (E): N 118.819 118.819 118.956 -0.137 RESID 111 (E): HA 4.073 4.073 4.116 -0.043 RESID 111 (E): C 177.510 177.510 177.552 -0.042 RESID 111 (E): CA 57.846 57.846 58.917 -1.071 RESID 111 (E): CB 29.842 29.842 29.756 0.086 RESID 111 (E): H 7.855 7.855 7.665 0.190 RESID 112 (L): N 118.312 118.312 115.797 2.515 RESID 112 (L): HA 4.240 4.240 4.752 -0.512 RESID 112 (L): C 176.733 176.733 177.258 -0.525 RESID 112 (L): CA 55.210 55.210 53.530 1.680 RESID 112 (L): CB 42.362 42.362 41.281 1.081 RESID 112 (L): H 7.614 7.614 7.392 0.222 RESID 113 (N): HA 4.618 4.618 4.458 0.160 RESID 113 (N): C 173.883 173.883 175.357 -1.474 RESID 113 (N): CA 53.563 53.563 55.413 -1.850 RESID 113 (N): CB 38.145 38.145 38.933 -0.788 N HA C CA CB H RESID 33 (K): 1.742 -0.000 0.273 -0.266 0.451 0.014 RESID 34 (E): -0.271 -0.187 0.629 0.787 -1.857 -0.170 RESID 35 (E): 1.316 -0.202 ----- 0.802 0.484 -0.341 RESID 36 (K): -3.755 0.026 0.196 0.575 1.506 -0.297 RESID 37 (K): ----- -0.084 0.541 0.645 -0.959 ----- RESID 38 (V): 4.179 0.038 0.083 2.942 -1.375 -0.254 RESID 39 (R): 1.477 0.420 -1.222 -1.119 2.440 0.410 RESID 40 (E): -1.782 0.122 1.549 0.525 0.173 -0.228 RESID 41 (L): -0.231 -0.134 2.276 2.552 1.139 -0.351 RESID 42 (T): -1.899 -0.104 -0.250 0.924 -1.101 1.393 RESID 43 (P): ----- -0.072 1.244 0.341 -0.386 ----- RESID 44 (Q): -1.262 -0.316 1.302 0.752 0.568 -0.349 RESID 45 (E): 1.098 -0.298 -0.232 0.306 1.669 -0.651 RESID 46 (L): 0.769 -0.178 -0.391 0.746 -0.267 0.752 RESID 47 (E): -1.568 -0.017 0.023 -0.672 -0.330 -0.232 RESID 48 (L): 1.909 -0.107 -0.282 0.189 0.157 0.123 RESID 49 (F): -1.128 -0.651 -0.632 1.106 -0.394 0.697 RESID 50 (K): -2.933 -0.581 -0.491 0.438 0.509 -0.135 RESID 51 (R): -1.634 -0.078 1.509 0.523 0.543 -0.620 RESID 52 (A): 0.397 -0.531 -0.228 0.747 1.570 1.384 RESID 53 (M): -3.760 0.015 -0.553 -1.788 -1.559 -0.396 RESID 54 (G): 1.764 ----- -0.158 1.477 ----- -0.026 RESID 55 (I): -0.585 0.670 -0.175 0.735 -0.937 0.313 RESID 56 (T): 4.184 0.030 1.015 0.295 -0.048 1.611 RESID 58 (H): ----- 0.112 1.907 -1.290 0.419 ----- RESID 59 (N): 0.608 0.706 2.166 0.853 1.799 -0.513 RESID 60 (Y): -0.957 -0.458 -0.271 0.620 -0.209 0.400 RESID 61 (W): -0.623 0.081 0.915 -0.158 -0.578 0.168 RESID 62 (Q): 2.160 0.158 1.822 0.644 0.800 0.852 RESID 63 (W): 0.165 -0.158 0.734 0.731 0.323 -0.068 RESID 64 (A): 5.910 -0.877 0.360 1.260 -0.563 0.939 RESID 65 (S): -0.629 0.039 0.970 0.373 -0.621 0.087 RESID 66 (R): 1.106 -0.072 -1.567 0.174 1.192 -0.117 RESID 67 (T): -5.748 0.410 -1.482 -2.263 0.496 -0.615 RESID 68 (N): -0.836 0.086 0.101 -0.047 -0.997 -0.210 RESID 69 (N): -3.599 -0.628 -0.621 -0.724 -1.080 0.796 RESID 70 (F): 2.207 -0.682 0.125 0.873 -1.817 0.004 RESID 71 (K): 2.526 0.167 -0.029 -0.498 -1.304 0.629 RESID 72 (L): -2.265 0.687 0.867 -0.813 0.619 -0.123 RESID 73 (L): 3.900 0.108 -0.881 -1.454 0.444 0.963 RESID 74 (T): -5.837 0.773 -1.806 -2.765 1.260 0.632 RESID 75 (D): -0.530 0.613 1.595 -0.807 -0.184 -0.181 RESID 76 (G): -2.163 ----- -1.111 -1.018 ----- 0.447 RESID 77 (E): 4.891 0.044 1.545 4.269 -0.534 1.376 RESID 78 (W): 6.089 0.177 -0.317 2.697 2.784 1.885 RESID 79 (V): 5.579 1.333 -0.039 -1.286 2.787 1.656 RESID 80 (W): -1.428 1.087 -1.260 2.612 1.974 1.903 RESID 81 (V): 0.064 0.141 0.157 0.112 0.595 0.050 RESID 82 (E): -0.427 -0.060 -1.339 0.701 0.042 0.710 RESID 83 (G): 3.171 ----- 1.534 -0.383 ----- 0.367 RESID 84 (Y): -0.292 -0.252 -1.136 2.474 -1.248 0.891 RESID 85 (E): 0.469 -0.892 0.303 1.200 -1.098 0.448 RESID 86 (E): -0.925 -0.145 -0.839 -0.493 -0.158 0.100 RESID 87 (H): 1.689 -0.305 0.770 0.547 2.065 0.067 RESID 88 (I): 2.156 -1.621 -0.296 1.147 -1.101 -0.252 RESID 89 (G): ----- ----- -0.514 -0.074 ----- ----- RESID 90 (K): -0.482 -0.177 -0.173 -0.102 -0.459 -0.615 RESID 91 (Q): ----- 0.006 -0.378 -0.322 0.050 ----- RESID 92 (L): 2.894 -0.359 -0.902 1.018 1.486 0.100 RESID 93 (P): ----- -0.153 ----- ----- -0.904 ----- RESID 95 (N): ----- 0.051 -0.561 -0.674 -1.329 ----- RESID 96 (Q): 1.209 -0.068 1.591 1.250 2.365 0.106 RESID 97 (A): -2.162 -0.288 1.711 1.229 0.378 0.128 RESID 98 (R): 0.524 -0.205 -1.457 -1.209 -0.240 2.357 RESID 99 (A): -5.173 1.349 1.576 0.461 2.789 -0.802 RESID 100 (W): 1.343 -0.186 0.120 1.776 0.101 1.023 RESID 101 (S): 8.065 -1.388 -0.142 0.580 -2.579 -0.162 RESID 102 (W): -2.032 0.114 0.769 -0.146 -0.662 -0.422 RESID 103 (E): 2.619 -0.191 -0.913 0.810 0.761 -0.550 RESID 104 (F): 0.573 -0.317 1.056 0.696 -1.070 0.023 RESID 105 (I): -0.375 -0.318 -0.599 -0.051 0.214 -0.425 RESID 106 (K): -0.894 -0.025 1.518 0.598 -0.482 1.059 RESID 107 (N): 1.154 0.092 -0.018 0.363 0.042 0.690 RESID 108 (R): 1.030 -0.021 0.081 0.007 -0.299 0.401 RESID 109 (L): -1.219 -0.058 -0.507 -0.186 -0.147 0.260 RESID 110 (K): -1.406 0.106 -0.518 -1.023 0.393 -0.233 RESID 111 (E): -0.137 -0.043 -0.042 -1.071 0.086 0.190 RESID 112 (L): 2.515 -0.512 -0.525 1.680 1.081 0.222 RESID 113 (N): ----- 0.160 -1.474 -1.850 -0.788 ----- DATA CS_STAT_INFO N RMS: 2.661 ppm Count: 72 Average Difference: -0.300 +/- 2.663 ppm DATA CS_STAT_INFO HA RMS: 0.475 ppm Count: 84 Average Difference: 0.026 +/- 0.477 ppm DATA CS_STAT_INFO C RMS: 0.991 ppm Count: 78 Average Difference: -0.107 +/- 0.991 ppm DATA CS_STAT_INFO CA RMS: 1.225 ppm Count: 79 Average Difference: -0.302 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 1.157 ppm Count: 76 Average Difference: -0.117 +/- 1.159 ppm DATA CS_STAT_INFO HN RMS: 0.731 ppm Count: 72 Average Difference: -0.264 +/- 0.686 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 32 (E): N 121.770 121.770 120.358 1.412 RESID 32 (E): HA 4.272 4.272 4.335 -0.063 RESID 32 (E): C 176.387 176.387 176.066 0.321 RESID 32 (E): CA 56.858 56.858 56.746 0.112 RESID 32 (E): CB 30.106 30.106 30.441 -0.335 RESID 32 (E): H 8.340 8.340 8.291 0.049 RESID 33 (K): N 122.091 122.091 120.936 1.155 RESID 33 (K): HA 4.345 4.345 4.609 -0.264 RESID 33 (K): C 176.344 176.344 175.757 0.587 RESID 33 (K): CA 56.067 56.067 55.931 0.136 RESID 33 (K): CB 33.203 33.203 33.151 0.052 RESID 33 (K): H 8.244 8.244 8.381 -0.137 RESID 34 (E): N 122.320 122.320 123.155 -0.835 RESID 34 (E): HA 4.339 4.339 4.180 0.159 RESID 34 (E): C 176.279 176.279 176.184 0.095 RESID 34 (E): CA 56.133 56.133 57.503 -1.370 RESID 34 (E): CB 30.501 30.501 30.184 0.317 RESID 34 (E): H 8.355 8.355 8.721 -0.366 RESID 35 (E): N 122.961 122.961 118.323 4.638 RESID 35 (E): HA 4.347 4.347 4.521 -0.174 RESID 35 (E): CA 56.462 56.462 55.862 0.600 RESID 35 (E): CB 30.435 30.435 31.064 -0.628 RESID 35 (E): H 8.434 8.434 8.133 0.301 RESID 36 (K): N 123.420 123.420 121.297 2.123 RESID 36 (K): HA 4.397 4.397 4.579 -0.182 RESID 36 (K): C 176.107 176.107 176.174 -0.067 RESID 36 (K): CA 56.528 56.528 55.831 0.697 RESID 36 (K): CB 32.873 32.873 32.219 0.653 RESID 36 (K): H 8.439 8.439 8.469 -0.030 RESID 37 (K): HA 4.493 4.493 4.404 0.089 RESID 37 (K): C 175.632 175.632 175.638 -0.006 RESID 37 (K): CA 56.067 56.067 56.121 -0.054 RESID 37 (K): CB 33.269 33.269 33.397 -0.128 RESID 38 (V): N 122.379 122.379 116.960 5.419 RESID 38 (V): HA 4.626 4.626 4.535 0.091 RESID 38 (V): C 175.718 175.718 175.638 0.080 RESID 38 (V): CA 62.459 62.459 59.642 2.817 RESID 38 (V): CB 33.137 33.137 34.340 -1.203 RESID 38 (V): H 8.106 8.106 8.249 -0.143 RESID 39 (R): N 123.328 123.328 122.381 0.947 RESID 39 (R): HA 4.957 4.957 4.599 0.358 RESID 39 (R): C 174.336 174.336 175.591 -1.255 RESID 39 (R): CA 54.090 54.090 54.714 -0.624 RESID 39 (R): CB 33.071 33.071 30.579 2.492 RESID 39 (R): H 9.009 9.009 8.803 0.206 RESID 40 (E): N 118.231 118.231 119.849 -1.618 RESID 40 (E): HA 4.609 4.609 4.396 0.213 RESID 40 (E): C 177.618 177.618 175.530 2.088 RESID 40 (E): CA 56.528 56.528 56.024 0.504 RESID 40 (E): CB 30.633 30.633 30.323 0.310 RESID 40 (E): H 8.379 8.379 8.425 -0.046 RESID 41 (L): N 122.732 122.732 121.781 0.951 RESID 41 (L): HA 4.504 4.504 4.696 -0.192 RESID 41 (L): C 178.611 178.611 176.369 2.242 RESID 41 (L): CA 56.462 56.462 54.266 2.196 RESID 41 (L): CB 41.509 41.509 41.822 -0.313 RESID 41 (L): H 8.146 8.146 8.420 -0.274 RESID 42 (T): N 114.255 114.255 114.165 0.090 RESID 42 (T): HA 4.666 4.666 4.653 0.013 RESID 42 (T): C 173.883 173.883 174.356 -0.473 RESID 42 (T): CA 60.086 60.086 59.160 0.926 RESID 42 (T): CB 68.191 68.191 69.316 -1.125 RESID 42 (T): H 9.198 9.198 8.026 1.172 RESID 43 (P): HA 4.284 4.284 4.357 -0.073 RESID 43 (P): C 179.690 179.690 178.431 1.259 RESID 43 (P): CA 65.885 65.885 65.438 0.447 RESID 43 (P): CB 31.556 31.556 31.898 -0.341 RESID 44 (Q): N 116.307 116.307 117.396 -1.089 RESID 44 (Q): HA 4.036 4.036 4.455 -0.419 RESID 44 (Q): C 179.237 179.237 177.914 1.323 RESID 44 (Q): CA 59.559 59.559 58.712 0.847 RESID 44 (Q): CB 27.866 27.866 27.719 0.147 RESID 44 (Q): H 8.256 8.256 8.599 -0.343 RESID 45 (E): N 121.312 121.312 120.385 0.927 RESID 45 (E): HA 3.922 3.922 4.245 -0.323 RESID 45 (E): C 178.827 178.827 179.261 -0.434 RESID 45 (E): CA 59.230 59.230 58.666 0.564 RESID 45 (E): CB 30.567 30.567 29.350 1.217 RESID 45 (E): H 7.883 7.883 8.208 -0.325 RESID 46 (L): N 120.441 120.441 120.075 0.366 RESID 46 (L): HA 4.041 4.041 4.118 -0.077 RESID 46 (L): C 178.567 178.567 179.057 -0.490 RESID 46 (L): CA 57.846 57.846 57.716 0.130 RESID 46 (L): CB 41.044 41.044 41.021 0.023 RESID 46 (L): H 8.649 8.649 8.035 0.614 RESID 47 (E): N 118.750 118.750 119.188 -0.438 RESID 47 (E): HA 3.926 3.926 3.962 -0.036 RESID 47 (E): C 179.129 179.129 179.006 0.123 RESID 47 (E): CA 59.493 59.493 59.750 -0.257 RESID 47 (E): CB 29.052 29.052 29.351 -0.299 RESID 47 (E): H 7.795 7.795 7.735 0.060 RESID 48 (L): N 119.856 119.856 118.485 1.371 RESID 48 (L): HA 4.003 4.003 4.106 -0.103 RESID 48 (L): C 178.136 178.136 178.334 -0.198 RESID 48 (L): CA 58.373 58.373 58.135 0.238 RESID 48 (L): CB 41.703 41.703 41.415 0.288 RESID 48 (L): H 7.723 7.723 7.833 -0.110 RESID 49 (F): N 119.456 119.456 120.739 -1.283 RESID 49 (F): HA 3.539 3.539 4.145 -0.606 RESID 49 (F): C 176.128 176.128 176.730 -0.602 RESID 49 (F): CA 62.590 62.590 61.642 0.948 RESID 49 (F): CB 39.331 39.331 39.599 -0.268 RESID 49 (F): H 8.539 8.539 8.034 0.505 RESID 50 (K): N 116.445 116.445 119.135 -2.690 RESID 50 (K): HA 3.260 3.260 3.834 -0.574 RESID 50 (K): C 178.287 178.287 178.983 -0.696 RESID 50 (K): CA 59.955 59.955 59.447 0.508 RESID 50 (K): CB 32.544 32.544 31.999 0.545 RESID 50 (K): H 8.370 8.370 8.120 0.250 RESID 51 (R): N 117.793 117.793 119.320 -1.527 RESID 51 (R): HA 3.936 3.936 3.989 -0.053 RESID 51 (R): C 179.237 179.237 178.031 1.206 RESID 51 (R): CA 58.637 58.637 58.914 -0.277 RESID 51 (R): CB 30.304 30.304 30.267 0.037 RESID 51 (R): H 7.827 7.827 8.388 -0.561 RESID 52 (A): N 121.083 121.083 122.036 -0.953 RESID 52 (A): HA 3.553 3.553 4.173 -0.620 RESID 52 (A): C 178.460 178.460 179.499 -1.039 RESID 52 (A): CA 54.815 54.815 54.093 0.722 RESID 52 (A): CB 20.420 20.420 18.846 1.575 RESID 52 (A): H 8.445 8.445 7.398 1.047 RESID 53 (M): N 110.557 110.557 114.624 -4.067 RESID 53 (M): HA 4.064 4.064 4.088 -0.024 RESID 53 (M): C 176.430 176.430 177.284 -0.854 RESID 53 (M): CA 53.168 53.168 54.818 -1.650 RESID 53 (M): CB 30.435 30.435 31.694 -1.259 RESID 53 (M): H 7.357 7.357 8.041 -0.684 RESID 54 (G): N 108.400 108.400 107.412 0.988 RESID 54 (G): C 174.595 174.595 174.561 0.034 RESID 54 (G): CA 46.645 46.645 45.057 1.588 RESID 54 (G): H 7.365 7.365 7.484 -0.119 RESID 55 (I): N 120.881 120.881 120.152 0.729 RESID 55 (I): HA 4.159 4.159 3.591 0.568 RESID 55 (I): C 175.826 175.826 175.600 0.226 RESID 55 (I): CA 62.459 62.459 62.099 0.360 RESID 55 (I): CB 36.234 36.234 37.758 -1.524 RESID 55 (I): H 7.811 7.811 7.229 0.582 RESID 56 (T): N 124.199 124.199 118.838 5.361 RESID 56 (T): HA 4.931 4.931 4.747 0.184 RESID 56 (T): C 173.451 173.451 174.031 -0.580 RESID 56 (T): CA 59.296 59.296 58.512 0.784 RESID 56 (T): CB 70.311 70.311 69.772 0.539 RESID 56 (T): H 9.650 9.650 7.849 1.801 RESID 58 (H): HA 4.630 4.630 4.470 0.160 RESID 58 (H): C 176.776 176.776 175.092 1.684 RESID 58 (H): CA 58.044 58.044 58.103 -0.059 RESID 58 (H): CB 30.963 30.963 29.835 1.128 RESID 59 (N): N 115.116 115.116 116.452 -1.336 RESID 59 (N): HA 5.147 5.147 4.950 0.197 RESID 59 (N): C 177.574 177.574 174.714 2.860 RESID 59 (N): CA 52.048 52.048 52.247 -0.199 RESID 59 (N): CB 38.935 38.935 38.905 0.030 RESID 59 (N): H 7.727 7.727 8.222 -0.495 RESID 60 (Y): N 121.999 121.999 122.433 -0.434 RESID 60 (Y): HA 3.876 3.876 4.353 -0.477 RESID 60 (Y): C 177.143 177.143 176.965 0.178 RESID 60 (Y): CA 63.513 63.513 62.326 1.187 RESID 60 (Y): CB 39.067 39.067 38.598 0.469 RESID 60 (Y): H 7.874 7.874 7.273 0.601 RESID 61 (W): N 117.167 117.167 118.078 -0.911 RESID 61 (W): HA 4.468 4.468 4.348 0.120 RESID 61 (W): C 179.086 179.086 178.634 0.452 RESID 61 (W): CA 59.757 59.757 60.588 -0.831 RESID 61 (W): CB 27.866 27.866 29.091 -1.225 RESID 61 (W): H 8.573 8.573 8.239 0.334 RESID 62 (Q): N 122.412 122.412 118.953 3.459 RESID 62 (Q): HA 3.889 3.889 4.006 -0.117 RESID 62 (Q): C 179.301 179.301 178.026 1.275 RESID 62 (Q): CA 58.900 58.900 59.568 -0.668 RESID 62 (Q): CB 28.063 28.063 27.932 0.131 RESID 62 (Q): H 7.646 7.646 8.391 -0.745 RESID 63 (W): N 120.685 120.685 120.148 0.537 RESID 63 (W): HA 3.967 3.967 4.252 -0.285 RESID 63 (W): C 179.323 179.323 178.718 0.605 RESID 63 (W): CA 61.338 61.338 60.665 0.673 RESID 63 (W): CB 29.447 29.447 29.174 0.273 RESID 63 (W): H 7.803 7.803 8.004 -0.201 RESID 64 (A): N 126.215 126.215 120.925 5.290 RESID 64 (A): HA 3.140 3.140 4.250 -1.110 RESID 64 (A): C 179.625 179.625 179.267 0.358 RESID 64 (A): CA 55.738 55.738 54.559 1.179 RESID 64 (A): CB 17.587 17.587 18.048 -0.461 RESID 64 (A): H 9.405 9.405 8.263 1.142 RESID 65 (S): N 112.913 112.913 114.853 -1.940 RESID 65 (S): HA 4.293 4.293 4.309 -0.016 RESID 65 (S): C 177.359 177.359 176.629 0.730 RESID 65 (S): CA 61.207 61.207 62.145 -0.938 RESID 65 (S): CB 62.459 62.459 63.245 -0.786 RESID 65 (S): H 7.708 7.708 7.707 0.001 RESID 66 (R): N 119.568 119.568 119.173 0.395 RESID 66 (R): HA 4.026 4.026 4.149 -0.123 RESID 66 (R): C 176.279 176.279 178.471 -2.192 RESID 66 (R): CA 58.241 58.241 58.741 -0.500 RESID 66 (R): CB 31.424 31.424 29.772 1.652 RESID 66 (R): H 7.569 7.569 7.740 -0.171 RESID 67 (T): N 102.542 102.542 111.360 -8.818 RESID 67 (T): HA 4.628 4.628 4.109 0.519 RESID 67 (T): C 172.933 172.933 174.431 -1.498 RESID 67 (T): CA 59.889 59.889 62.874 -2.985 RESID 67 (T): CB 69.907 69.907 68.891 1.016 RESID 67 (T): H 7.219 7.219 8.167 -0.948 RESID 68 (N): N 119.752 119.752 120.851 -1.099 RESID 68 (N): HA 4.419 4.419 4.367 0.052 RESID 68 (N): C 174.790 174.790 174.533 0.257 RESID 68 (N): CA 53.893 53.893 54.051 -0.158 RESID 68 (N): CB 36.102 36.102 37.206 -1.104 RESID 68 (N): H 7.683 7.683 7.967 -0.284 RESID 69 (N): N 112.265 112.265 115.583 -3.318 RESID 69 (N): HA 3.884 3.884 4.545 -0.661 RESID 69 (N): C 174.120 174.120 174.678 -0.558 RESID 69 (N): CA 54.024 54.024 54.523 -0.499 RESID 69 (N): CB 36.366 36.366 37.284 -0.918 RESID 69 (N): H 9.491 9.491 8.598 0.893 RESID 70 (F): N 113.274 113.274 110.657 2.617 RESID 70 (F): HA 3.230 3.230 3.917 -0.687 RESID 70 (F): C 174.747 174.747 174.713 0.034 RESID 70 (F): CA 60.021 60.021 59.343 0.678 RESID 70 (F): CB 35.114 35.114 36.723 -1.609 RESID 70 (F): H 7.639 7.639 7.639 -0.000 RESID 71 (K): N 125.023 125.023 122.530 2.493 RESID 71 (K): HA 4.611 4.611 4.561 0.050 RESID 71 (K): C 174.401 174.401 174.227 0.174 RESID 71 (K): CA 55.079 55.079 55.453 -0.374 RESID 71 (K): CB 29.974 29.974 32.195 -2.221 RESID 71 (K): H 8.106 8.106 7.671 0.435 RESID 72 (L): N 121.587 121.587 123.750 -2.163 RESID 72 (L): HA 5.015 5.015 4.345 0.670 RESID 72 (L): C 176.107 176.107 175.536 0.571 RESID 72 (L): CA 52.707 52.707 53.594 -0.888 RESID 72 (L): CB 45.195 45.195 44.023 1.172 RESID 72 (L): H 7.281 7.281 7.485 -0.204 RESID 73 (L): N 123.878 123.878 122.479 1.399 RESID 73 (L): HA 4.683 4.683 4.544 0.139 RESID 73 (L): C 174.574 174.574 175.673 -1.099 RESID 73 (L): CA 52.707 52.707 53.801 -1.094 RESID 73 (L): CB 45.459 45.459 44.817 0.642 RESID 73 (L): H 8.790 8.790 7.795 0.995 RESID 74 (T): N 108.774 108.774 115.029 -6.255 RESID 74 (T): HA 5.283 5.283 4.436 0.847 RESID 74 (T): C 170.710 170.710 172.354 -1.644 RESID 74 (T): CA 58.769 58.769 61.423 -2.655 RESID 74 (T): CB 72.079 72.079 70.757 1.322 RESID 74 (T): H 8.798 8.798 8.237 0.561 RESID 75 (D): N 123.878 123.878 124.179 -0.301 RESID 75 (D): HA 5.542 5.542 4.923 0.619 RESID 75 (D): C 178.330 178.330 176.719 1.611 RESID 75 (D): CA 52.707 52.707 53.601 -0.894 RESID 75 (D): CB 42.297 42.297 42.482 -0.185 RESID 75 (D): H 8.368 8.368 8.520 -0.152 RESID 76 (G): N 109.407 109.407 111.557 -2.150 RESID 76 (G): C 173.430 173.430 174.585 -1.155 RESID 76 (G): CA 45.393 45.393 46.438 -1.045 RESID 76 (G): H 9.217 9.217 8.792 0.425 RESID 77 (E): N 122.228 122.228 117.373 4.855 RESID 77 (E): HA 4.896 4.896 4.828 0.068 RESID 77 (E): C 176.668 176.668 174.987 1.681 RESID 77 (E): CA 58.505 58.505 54.367 4.138 RESID 77 (E): CB 32.610 32.610 33.112 -0.502 RESID 77 (E): H 9.393 9.393 8.007 1.386 RESID 78 (W): N 124.818 124.818 118.424 6.394 RESID 78 (W): HA 5.032 5.032 4.866 0.166 RESID 78 (W): C 175.545 175.545 175.902 -0.357 RESID 78 (W): CA 57.714 57.714 54.778 2.936 RESID 78 (W): CB 32.544 32.544 29.626 2.918 RESID 78 (W): H 10.541 10.541 8.599 1.942 RESID 79 (V): N 125.756 125.756 120.078 5.678 RESID 79 (V): HA 5.248 5.248 3.942 1.306 RESID 79 (V): C 174.747 174.747 174.784 -0.037 RESID 79 (V): CA 60.765 60.765 62.035 -1.270 RESID 79 (V): CB 34.455 34.455 31.854 2.601 RESID 79 (V): H 9.838 9.838 8.163 1.675 RESID 80 (W): N 124.199 124.199 124.930 -0.731 RESID 80 (W): HA 5.679 5.679 4.524 1.155 RESID 80 (W): C 173.235 173.235 174.356 -1.121 RESID 80 (W): CA 57.055 57.055 54.667 2.388 RESID 80 (W): CB 32.478 32.478 30.586 1.892 RESID 80 (W): H 9.172 9.172 7.164 2.008 RESID 81 (V): N 120.547 120.547 119.614 0.933 RESID 81 (V): HA 4.208 4.208 4.098 0.110 RESID 81 (V): C 176.107 176.107 176.065 0.042 RESID 81 (V): CA 61.536 61.536 61.298 0.238 RESID 81 (V): CB 32.544 32.544 32.652 -0.108 RESID 81 (V): H 8.228 8.228 8.251 -0.023 RESID 82 (E): N 129.330 129.330 129.354 -0.024 RESID 82 (E): HA 4.071 4.071 4.108 -0.037 RESID 82 (E): C 176.128 176.128 177.577 -1.449 RESID 82 (E): CA 59.559 59.559 58.093 1.466 RESID 82 (E): CB 30.304 30.304 30.084 0.220 RESID 82 (E): H 8.592 8.592 8.347 0.245 RESID 83 (G): N 115.738 115.738 113.032 2.706 RESID 83 (G): C 176.236 176.236 175.111 1.125 RESID 83 (G): CA 45.195 45.195 45.615 -0.420 RESID 83 (G): H 9.123 9.123 8.957 0.166 RESID 84 (Y): N 120.121 120.121 120.079 0.042 RESID 84 (Y): HA 4.389 4.389 4.523 -0.134 RESID 84 (Y): C 175.329 175.329 176.567 -1.238 RESID 84 (Y): CA 58.241 58.241 56.326 1.915 RESID 84 (Y): CB 36.234 36.234 37.588 -1.354 RESID 84 (Y): H 8.829 8.829 8.260 0.569 RESID 85 (E): N 121.404 121.404 120.634 0.770 RESID 85 (E): HA 2.983 2.983 3.775 -0.792 RESID 85 (E): C 178.848 178.848 178.059 0.789 RESID 85 (E): CA 60.416 60.416 59.558 0.858 RESID 85 (E): CB 27.536 27.536 28.968 -1.432 RESID 85 (E): H 9.141 9.141 8.663 0.478 RESID 86 (E): N 118.114 118.114 116.816 1.298 RESID 86 (E): HA 3.927 3.927 4.181 -0.254 RESID 86 (E): C 176.776 176.776 176.839 -0.063 RESID 86 (E): CA 57.978 57.978 57.626 0.352 RESID 86 (E): CB 29.249 29.249 29.497 -0.248 RESID 86 (E): H 8.604 8.604 8.371 0.233 RESID 87 (H): N 117.252 117.252 118.090 -0.838 RESID 87 (H): HA 4.125 4.125 4.666 -0.541 RESID 87 (H): C 176.517 176.517 174.433 2.084 RESID 87 (H): CA 56.924 56.924 54.531 2.393 RESID 87 (H): CB 32.742 32.742 29.666 3.076 RESID 87 (H): H 8.084 8.084 7.636 0.448 RESID 88 (I): N 120.900 120.900 120.334 0.566 RESID 88 (I): HA 2.302 2.302 4.341 -2.039 RESID 88 (I): C 176.560 176.560 175.901 0.659 RESID 88 (I): CA 64.040 64.040 61.209 2.831 RESID 88 (I): CB 37.222 37.222 38.357 -1.135 RESID 88 (I): H 7.186 7.186 7.175 0.011 RESID 89 (G): C 173.646 173.646 174.468 -0.822 RESID 89 (G): CA 45.261 45.261 44.988 0.273 RESID 90 (K): N 119.499 119.499 120.117 -0.618 RESID 90 (K): HA 4.373 4.373 4.453 -0.080 RESID 90 (K): C 175.567 175.567 175.929 -0.362 RESID 90 (K): CA 54.815 54.815 55.159 -0.344 RESID 90 (K): CB 33.730 33.730 33.518 0.212 RESID 90 (K): H 7.124 7.124 8.091 -0.967 RESID 91 (Q): HA 4.465 4.465 4.599 -0.134 RESID 91 (Q): C 174.876 174.876 174.871 0.005 RESID 91 (Q): CA 55.210 55.210 55.295 -0.085 RESID 91 (Q): CB 27.997 27.997 27.619 0.378 RESID 92 (L): N 126.490 126.490 121.900 4.590 RESID 92 (L): HA 4.649 4.649 4.807 -0.158 RESID 92 (L): C 174.315 174.315 175.475 -1.160 RESID 92 (L): CA 52.443 52.443 51.354 1.089 RESID 92 (L): CB 43.087 43.087 40.788 2.299 RESID 92 (L): H 8.003 8.003 7.732 0.271 RESID 93 (P): HA 4.343 4.343 4.477 -0.134 RESID 93 (P): CB 31.556 31.556 32.581 -1.025 RESID 95 (N): HA 4.501 4.501 4.479 0.022 RESID 95 (N): C 175.480 175.480 176.314 -0.834 RESID 95 (N): CA 54.749 54.749 55.221 -0.472 RESID 95 (N): CB 37.156 37.156 38.375 -1.219 RESID 96 (Q): N 117.102 117.102 117.325 -0.223 RESID 96 (Q): HA 4.358 4.358 4.266 0.092 RESID 96 (Q): C 175.891 175.891 175.421 0.470 RESID 96 (Q): CA 55.738 55.738 55.342 0.396 RESID 96 (Q): CB 31.819 31.819 29.207 2.612 RESID 96 (Q): H 7.712 7.712 7.848 -0.136 RESID 97 (A): N 121.724 121.724 122.425 -0.701 RESID 97 (A): HA 3.979 3.979 4.089 -0.110 RESID 97 (A): C 178.481 178.481 176.534 1.947 RESID 97 (A): CA 53.563 53.563 52.963 0.600 RESID 97 (A): CB 19.827 19.827 19.122 0.705 RESID 97 (A): H 7.499 7.499 7.233 0.266 RESID 98 (R): N 123.817 123.817 125.336 -1.519 RESID 98 (R): HA 3.964 3.964 4.023 -0.059 RESID 98 (R): C 172.199 172.199 173.600 -1.401 RESID 98 (R): CA 53.959 53.959 55.258 -1.299 RESID 98 (R): CB 30.040 30.040 29.957 0.083 RESID 98 (R): H 10.810 10.810 8.501 2.309 RESID 99 (A): N 115.496 115.496 120.755 -5.259 RESID 99 (A): HA 5.074 5.074 3.465 1.609 RESID 99 (A): C 175.740 175.740 174.214 1.526 RESID 99 (A): CA 51.586 51.586 51.114 0.472 RESID 99 (A): CB 23.780 23.780 20.913 2.867 RESID 99 (A): H 6.200 6.200 7.191 -0.991 RESID 100 (W): N 120.396 120.396 118.656 1.740 RESID 100 (W): HA 4.999 4.999 5.140 -0.141 RESID 100 (W): C 174.358 174.358 174.278 0.080 RESID 100 (W): CA 57.385 57.385 55.509 1.876 RESID 100 (W): CB 33.071 33.071 32.916 0.155 RESID 100 (W): H 9.944 9.944 8.727 1.217 RESID 101 (S): N 121.404 121.404 113.596 7.808 RESID 101 (S): HA 3.720 3.720 5.117 -1.397 RESID 101 (S): C 175.653 175.653 175.857 -0.204 RESID 101 (S): CA 57.319 57.319 56.375 0.944 RESID 101 (S): CB 62.913 62.913 65.616 -2.703 RESID 101 (S): H 8.584 8.584 8.660 -0.076 RESID 102 (W): N 121.358 121.358 124.796 -3.438 RESID 102 (W): HA 4.569 4.569 4.455 0.114 RESID 102 (W): C 178.891 178.891 178.415 0.476 RESID 102 (W): CA 61.207 61.207 60.563 0.644 RESID 102 (W): CB 28.854 28.854 29.688 -0.834 RESID 102 (W): H 8.796 8.796 9.132 -0.336 RESID 103 (E): N 119.671 119.671 119.969 -0.298 RESID 103 (E): HA 4.052 4.052 4.260 -0.208 RESID 103 (E): C 177.747 177.747 178.414 -0.667 RESID 103 (E): CA 59.691 59.691 59.288 0.403 RESID 103 (E): CB 29.645 29.645 29.114 0.531 RESID 103 (E): H 8.363 8.363 8.714 -0.351 RESID 104 (F): N 121.862 121.862 120.715 1.147 RESID 104 (F): HA 4.203 4.203 4.431 -0.228 RESID 104 (F): C 177.855 177.855 177.053 0.802 RESID 104 (F): CA 61.338 61.338 61.147 0.191 RESID 104 (F): CB 39.199 39.199 39.917 -0.718 RESID 104 (F): H 8.178 8.178 7.690 0.488 RESID 105 (I): N 120.351 120.351 119.679 0.672 RESID 105 (I): HA 3.049 3.049 3.467 -0.418 RESID 105 (I): C 177.272 177.272 178.001 -0.729 RESID 105 (I): CA 65.557 65.557 65.523 0.034 RESID 105 (I): CB 37.947 37.947 37.673 0.274 RESID 105 (I): H 8.084 8.084 8.453 -0.369 RESID 106 (K): N 117.443 117.443 118.067 -0.624 RESID 106 (K): HA 3.891 3.891 3.990 -0.099 RESID 106 (K): C 179.863 179.863 178.377 1.486 RESID 106 (K): CA 60.218 60.218 59.461 0.757 RESID 106 (K): CB 31.951 31.951 32.012 -0.061 RESID 106 (K): H 8.928 8.928 7.773 1.155 RESID 107 (N): N 119.372 119.372 118.627 0.745 RESID 107 (N): HA 4.476 4.476 4.261 0.215 RESID 107 (N): C 177.769 177.769 177.223 0.546 RESID 107 (N): CA 56.067 56.067 56.287 -0.220 RESID 107 (N): CB 37.947 37.947 38.418 -0.471 RESID 107 (N): H 8.303 8.303 7.559 0.744 RESID 108 (R): N 121.312 121.312 119.849 1.463 RESID 108 (R): HA 3.883 3.883 3.871 0.012 RESID 108 (R): C 178.567 178.567 178.755 -0.188 RESID 108 (R): CA 58.439 58.439 58.276 0.163 RESID 108 (R): CB 29.381 29.381 29.641 -0.260 RESID 108 (R): H 7.851 7.851 7.465 0.386 RESID 109 (L): N 117.390 117.390 119.207 -1.817 RESID 109 (L): HA 3.893 3.893 3.918 -0.025 RESID 109 (L): C 178.870 178.870 179.403 -0.533 RESID 109 (L): CA 57.385 57.385 57.711 -0.326 RESID 109 (L): CB 41.439 41.439 41.615 -0.176 RESID 109 (L): H 7.625 7.625 7.417 0.208 RESID 110 (K): N 118.093 118.093 119.265 -1.172 RESID 110 (K): HA 4.097 4.097 3.978 0.119 RESID 110 (K): C 178.913 178.913 179.111 -0.198 RESID 110 (K): CA 58.505 58.505 59.562 -1.058 RESID 110 (K): CB 32.412 32.412 32.042 0.370 RESID 110 (K): H 7.481 7.481 7.751 -0.270 RESID 111 (E): N 118.819 118.819 118.431 0.388 RESID 111 (E): HA 4.073 4.073 4.101 -0.028 RESID 111 (E): C 177.510 177.510 177.741 -0.231 RESID 111 (E): CA 57.846 57.846 58.401 -0.555 RESID 111 (E): CB 29.842 29.842 28.567 1.274 RESID 111 (E): H 7.855 7.855 7.583 0.272 RESID 112 (L): N 118.312 118.312 117.034 1.278 RESID 112 (L): HA 4.240 4.240 4.212 0.028 RESID 112 (L): C 176.733 176.733 177.351 -0.618 RESID 112 (L): CA 55.210 55.210 55.057 0.153 RESID 112 (L): CB 42.362 42.362 42.009 0.353 RESID 112 (L): H 7.614 7.614 7.403 0.211 RESID 113 (N): HA 4.618 4.618 4.571 0.047 RESID 113 (N): C 173.883 173.883 174.067 -0.184 RESID 113 (N): CA 53.563 53.563 54.138 -0.575 RESID 113 (N): CB 38.145 38.145 39.069 -0.924 N HA C CA CB H RESID 33 (K): 1.155 -0.264 0.587 0.136 0.052 -0.137 RESID 34 (E): -0.835 0.159 0.095 -1.370 0.317 -0.366 RESID 35 (E): 4.638 -0.174 ----- 0.600 -0.628 0.301 RESID 36 (K): 2.123 -0.182 -0.067 0.697 0.653 -0.030 RESID 37 (K): ----- 0.089 -0.006 -0.054 -0.128 ----- RESID 38 (V): 5.419 0.091 0.080 2.817 -1.203 -0.143 RESID 39 (R): 0.947 0.358 -1.255 -0.624 2.492 0.206 RESID 40 (E): -1.618 0.213 2.088 0.504 0.310 -0.046 RESID 41 (L): 0.951 -0.192 2.242 2.196 -0.313 -0.274 RESID 42 (T): 0.090 0.013 -0.473 0.926 -1.125 1.172 RESID 43 (P): ----- -0.073 1.259 0.447 -0.341 ----- RESID 44 (Q): -1.089 -0.419 1.323 0.847 0.147 -0.343 RESID 45 (E): 0.927 -0.323 -0.434 0.564 1.217 -0.325 RESID 46 (L): 0.366 -0.077 -0.490 0.130 0.023 0.614 RESID 47 (E): -0.438 -0.036 0.123 -0.257 -0.299 0.060 RESID 48 (L): 1.371 -0.103 -0.198 0.238 0.288 -0.110 RESID 49 (F): -1.283 -0.606 -0.602 0.948 -0.268 0.505 RESID 50 (K): -2.690 -0.574 -0.696 0.508 0.545 0.250 RESID 51 (R): -1.527 -0.053 1.206 -0.277 0.037 -0.561 RESID 52 (A): -0.953 -0.620 -1.039 0.722 1.575 1.047 RESID 53 (M): -4.067 -0.024 -0.854 -1.650 -1.259 -0.684 RESID 54 (G): 0.988 ----- 0.034 1.588 ----- -0.119 RESID 55 (I): 0.729 0.568 0.226 0.360 -1.524 0.582 RESID 56 (T): 5.361 0.184 -0.580 0.784 0.539 1.801 RESID 58 (H): ----- 0.160 1.684 -0.059 1.128 ----- RESID 59 (N): -1.336 0.197 2.860 -0.199 0.030 -0.495 RESID 60 (Y): -0.434 -0.477 0.178 1.187 0.469 0.601 RESID 61 (W): -0.911 0.120 0.452 -0.831 -1.225 0.334 RESID 62 (Q): 3.459 -0.117 1.275 -0.668 0.131 -0.745 RESID 63 (W): 0.537 -0.285 0.605 0.673 0.273 -0.201 RESID 64 (A): 5.290 -1.110 0.358 1.179 -0.461 1.142 RESID 65 (S): -1.940 -0.016 0.730 -0.938 -0.786 0.001 RESID 66 (R): 0.395 -0.123 -2.192 -0.500 1.652 -0.171 RESID 67 (T): -8.818 0.519 -1.498 -2.985 1.016 -0.948 RESID 68 (N): -1.099 0.052 0.257 -0.158 -1.104 -0.284 RESID 69 (N): -3.318 -0.661 -0.558 -0.499 -0.918 0.893 RESID 70 (F): 2.617 -0.687 0.034 0.678 -1.609 -0.000 RESID 71 (K): 2.493 0.050 0.174 -0.374 -2.221 0.435 RESID 72 (L): -2.163 0.670 0.571 -0.888 1.172 -0.204 RESID 73 (L): 1.399 0.139 -1.099 -1.094 0.642 0.995 RESID 74 (T): -6.255 0.847 -1.644 -2.655 1.322 0.561 RESID 75 (D): -0.301 0.619 1.611 -0.894 -0.185 -0.152 RESID 76 (G): -2.150 ----- -1.155 -1.045 ----- 0.425 RESID 77 (E): 4.855 0.068 1.681 4.138 -0.502 1.386 RESID 78 (W): 6.394 0.166 -0.357 2.936 2.918 1.942 RESID 79 (V): 5.678 1.306 -0.037 -1.270 2.601 1.675 RESID 80 (W): -0.731 1.155 -1.121 2.388 1.892 2.008 RESID 81 (V): 0.933 0.110 0.042 0.238 -0.108 -0.023 RESID 82 (E): -0.024 -0.037 -1.449 1.466 0.220 0.245 RESID 83 (G): 2.706 ----- 1.125 -0.420 ----- 0.166 RESID 84 (Y): 0.042 -0.134 -1.238 1.915 -1.354 0.569 RESID 85 (E): 0.770 -0.792 0.789 0.858 -1.432 0.478 RESID 86 (E): 1.298 -0.254 -0.063 0.352 -0.248 0.233 RESID 87 (H): -0.838 -0.541 2.084 2.393 3.076 0.448 RESID 88 (I): 0.566 -2.039 0.659 2.831 -1.135 0.011 RESID 89 (G): ----- ----- -0.822 0.273 ----- ----- RESID 90 (K): -0.618 -0.080 -0.362 -0.344 0.212 -0.967 RESID 91 (Q): ----- -0.134 0.005 -0.085 0.378 ----- RESID 92 (L): 4.590 -0.158 -1.160 1.089 2.299 0.271 RESID 93 (P): ----- -0.134 ----- ----- -1.025 ----- RESID 95 (N): ----- 0.022 -0.834 -0.472 -1.219 ----- RESID 96 (Q): -0.223 0.092 0.470 0.396 2.612 -0.136 RESID 97 (A): -0.701 -0.110 1.947 0.600 0.705 0.266 RESID 98 (R): -1.519 -0.059 -1.401 -1.299 0.083 2.309 RESID 99 (A): -5.259 1.609 1.526 0.472 2.867 -0.991 RESID 100 (W): 1.740 -0.141 0.080 1.876 0.155 1.217 RESID 101 (S): 7.808 -1.397 -0.204 0.944 -2.703 -0.076 RESID 102 (W): -3.438 0.114 0.476 0.644 -0.834 -0.336 RESID 103 (E): -0.298 -0.208 -0.667 0.403 0.531 -0.351 RESID 104 (F): 1.147 -0.228 0.802 0.191 -0.718 0.488 RESID 105 (I): 0.672 -0.418 -0.729 0.034 0.274 -0.369 RESID 106 (K): -0.624 -0.099 1.486 0.757 -0.061 1.155 RESID 107 (N): 0.745 0.215 0.546 -0.220 -0.471 0.744 RESID 108 (R): 1.463 0.012 -0.188 0.163 -0.260 0.386 RESID 109 (L): -1.817 -0.025 -0.533 -0.326 -0.176 0.208 RESID 110 (K): -1.172 0.119 -0.198 -1.058 0.370 -0.270 RESID 111 (E): 0.388 -0.028 -0.231 -0.555 1.274 0.272 RESID 112 (L): 1.278 0.028 -0.618 0.153 0.353 0.211 RESID 113 (N): ----- 0.047 -0.184 -0.575 -0.924 ----- DATA CS_STAT_INFO N RMS: 2.827 ppm Count: 72 Average Difference: -0.351 +/- 2.825 ppm DATA CS_STAT_INFO HA RMS: 0.507 ppm Count: 84 Average Difference: 0.023 +/- 0.510 ppm DATA CS_STAT_INFO C RMS: 1.015 ppm Count: 78 Average Difference: -0.088 +/- 1.018 ppm DATA CS_STAT_INFO CA RMS: 1.221 ppm Count: 79 Average Difference: -0.275 +/- 1.197 ppm DATA CS_STAT_INFO CB RMS: 1.199 ppm Count: 76 Average Difference: -0.128 +/- 1.200 ppm DATA CS_STAT_INFO HN RMS: 0.741 ppm Count: 72 Average Difference: -0.261 +/- 0.698 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 32 (E): N 121.770 121.770 120.323 1.447 RESID 32 (E): HA 4.272 4.272 4.335 -0.063 RESID 32 (E): C 176.387 176.387 175.361 1.026 RESID 32 (E): CA 56.858 56.858 56.508 0.350 RESID 32 (E): CB 30.106 30.106 29.379 0.727 RESID 32 (E): H 8.340 8.340 7.854 0.486 RESID 33 (K): N 122.091 122.091 124.811 -2.720 RESID 33 (K): HA 4.345 4.345 4.623 -0.278 RESID 33 (K): C 176.344 176.344 175.112 1.232 RESID 33 (K): CA 56.067 56.067 56.405 -0.338 RESID 33 (K): CB 33.203 33.203 34.727 -1.524 RESID 33 (K): H 8.244 8.244 7.943 0.301 RESID 34 (E): N 122.320 122.320 124.074 -1.754 RESID 34 (E): HA 4.339 4.339 4.557 -0.218 RESID 34 (E): C 176.279 176.279 174.659 1.620 RESID 34 (E): CA 56.133 56.133 57.113 -0.980 RESID 34 (E): CB 30.501 30.501 31.288 -0.787 RESID 34 (E): H 8.355 8.355 8.563 -0.208 RESID 35 (E): N 122.961 122.961 125.705 -2.744 RESID 35 (E): HA 4.347 4.347 4.708 -0.361 RESID 35 (E): CA 56.462 56.462 55.746 0.716 RESID 35 (E): CB 30.435 30.435 32.008 -1.573 RESID 35 (E): H 8.434 8.434 8.739 -0.305 RESID 36 (K): N 123.420 123.420 122.421 0.999 RESID 36 (K): HA 4.397 4.397 4.207 0.190 RESID 36 (K): C 176.107 176.107 177.138 -1.031 RESID 36 (K): CA 56.528 56.528 57.263 -0.735 RESID 36 (K): CB 32.873 32.873 32.602 0.271 RESID 36 (K): H 8.439 8.439 8.487 -0.048 RESID 37 (K): HA 4.493 4.493 4.246 0.247 RESID 37 (K): C 175.632 175.632 175.515 0.117 RESID 37 (K): CA 56.067 56.067 56.969 -0.902 RESID 37 (K): CB 33.269 33.269 33.070 0.199 RESID 38 (V): N 122.379 122.379 116.713 5.666 RESID 38 (V): HA 4.626 4.626 4.559 0.067 RESID 38 (V): C 175.718 175.718 175.274 0.444 RESID 38 (V): CA 62.459 62.459 59.502 2.957 RESID 38 (V): CB 33.137 33.137 34.953 -1.816 RESID 38 (V): H 8.106 8.106 7.986 0.120 RESID 39 (R): N 123.328 123.328 121.931 1.397 RESID 39 (R): HA 4.957 4.957 4.575 0.382 RESID 39 (R): C 174.336 174.336 175.663 -1.327 RESID 39 (R): CA 54.090 54.090 54.840 -0.750 RESID 39 (R): CB 33.071 33.071 30.806 2.265 RESID 39 (R): H 9.009 9.009 8.548 0.461 RESID 40 (E): N 118.231 118.231 119.625 -1.394 RESID 40 (E): HA 4.609 4.609 4.371 0.238 RESID 40 (E): C 177.618 177.618 176.656 0.962 RESID 40 (E): CA 56.528 56.528 55.943 0.585 RESID 40 (E): CB 30.633 30.633 30.436 0.197 RESID 40 (E): H 8.379 8.379 8.518 -0.139 RESID 41 (L): N 122.732 122.732 124.058 -1.326 RESID 41 (L): HA 4.504 4.504 4.540 -0.036 RESID 41 (L): C 178.611 178.611 176.507 2.104 RESID 41 (L): CA 56.462 56.462 54.217 2.245 RESID 41 (L): CB 41.509 41.509 39.816 1.693 RESID 41 (L): H 8.146 8.146 8.666 -0.520 RESID 42 (T): N 114.255 114.255 116.893 -2.638 RESID 42 (T): HA 4.666 4.666 4.780 -0.114 RESID 42 (T): C 173.883 173.883 174.271 -0.388 RESID 42 (T): CA 60.086 60.086 59.128 0.958 RESID 42 (T): CB 68.191 68.191 68.895 -0.704 RESID 42 (T): H 9.198 9.198 7.787 1.411 RESID 43 (P): HA 4.284 4.284 4.375 -0.091 RESID 43 (P): C 179.690 179.690 178.314 1.376 RESID 43 (P): CA 65.885 65.885 65.312 0.573 RESID 43 (P): CB 31.556 31.556 31.872 -0.316 RESID 44 (Q): N 116.307 116.307 117.825 -1.518 RESID 44 (Q): HA 4.036 4.036 4.460 -0.424 RESID 44 (Q): C 179.237 179.237 178.086 1.151 RESID 44 (Q): CA 59.559 59.559 58.620 0.939 RESID 44 (Q): CB 27.866 27.866 27.637 0.228 RESID 44 (Q): H 8.256 8.256 8.588 -0.332 RESID 45 (E): N 121.312 121.312 120.179 1.133 RESID 45 (E): HA 3.922 3.922 4.254 -0.332 RESID 45 (E): C 178.827 178.827 178.800 0.027 RESID 45 (E): CA 59.230 59.230 58.918 0.312 RESID 45 (E): CB 30.567 30.567 28.983 1.584 RESID 45 (E): H 7.883 7.883 8.498 -0.615 RESID 46 (L): N 120.441 120.441 119.810 0.631 RESID 46 (L): HA 4.041 4.041 4.089 -0.048 RESID 46 (L): C 178.567 178.567 178.661 -0.094 RESID 46 (L): CA 57.846 57.846 57.583 0.263 RESID 46 (L): CB 41.044 41.044 41.962 -0.918 RESID 46 (L): H 8.649 8.649 7.760 0.889 RESID 47 (E): N 118.750 118.750 120.048 -1.298 RESID 47 (E): HA 3.926 3.926 3.937 -0.011 RESID 47 (E): C 179.129 179.129 178.992 0.137 RESID 47 (E): CA 59.493 59.493 60.099 -0.605 RESID 47 (E): CB 29.052 29.052 29.507 -0.455 RESID 47 (E): H 7.795 7.795 7.805 -0.010 RESID 48 (L): N 119.856 119.856 118.552 1.304 RESID 48 (L): HA 4.003 4.003 4.052 -0.049 RESID 48 (L): C 178.136 178.136 178.489 -0.353 RESID 48 (L): CA 58.373 58.373 58.155 0.218 RESID 48 (L): CB 41.703 41.703 41.406 0.297 RESID 48 (L): H 7.723 7.723 7.588 0.135 RESID 49 (F): N 119.456 119.456 120.697 -1.241 RESID 49 (F): HA 3.539 3.539 4.045 -0.506 RESID 49 (F): C 176.128 176.128 176.721 -0.593 RESID 49 (F): CA 62.590 62.590 61.616 0.974 RESID 49 (F): CB 39.331 39.331 39.385 -0.054 RESID 49 (F): H 8.539 8.539 7.489 1.050 RESID 50 (K): N 116.445 116.445 119.034 -2.589 RESID 50 (K): HA 3.260 3.260 3.774 -0.514 RESID 50 (K): C 178.287 178.287 178.772 -0.485 RESID 50 (K): CA 59.955 59.955 59.157 0.798 RESID 50 (K): CB 32.544 32.544 32.053 0.491 RESID 50 (K): H 8.370 8.370 7.970 0.400 RESID 51 (R): N 117.793 117.793 119.581 -1.788 RESID 51 (R): HA 3.936 3.936 4.000 -0.064 RESID 51 (R): C 179.237 179.237 178.059 1.178 RESID 51 (R): CA 58.637 58.637 58.187 0.450 RESID 51 (R): CB 30.304 30.304 29.729 0.575 RESID 51 (R): H 7.827 7.827 8.398 -0.571 RESID 52 (A): N 121.083 121.083 121.380 -0.297 RESID 52 (A): HA 3.553 3.553 4.087 -0.534 RESID 52 (A): C 178.460 178.460 179.154 -0.694 RESID 52 (A): CA 54.815 54.815 54.442 0.373 RESID 52 (A): CB 20.420 20.420 18.860 1.560 RESID 52 (A): H 8.445 8.445 7.397 1.048 RESID 53 (M): N 110.557 110.557 114.414 -3.857 RESID 53 (M): HA 4.064 4.064 4.038 0.026 RESID 53 (M): C 176.430 176.430 177.001 -0.571 RESID 53 (M): CA 53.168 53.168 55.063 -1.895 RESID 53 (M): CB 30.435 30.435 31.697 -1.262 RESID 53 (M): H 7.357 7.357 7.689 -0.332 RESID 54 (G): N 108.400 108.400 107.315 1.085 RESID 54 (G): C 174.595 174.595 174.506 0.089 RESID 54 (G): CA 46.645 46.645 45.343 1.302 RESID 54 (G): H 7.365 7.365 7.472 -0.107 RESID 55 (I): N 120.881 120.881 122.141 -1.260 RESID 55 (I): HA 4.159 4.159 3.488 0.671 RESID 55 (I): C 175.826 175.826 175.984 -0.158 RESID 55 (I): CA 62.459 62.459 62.158 0.301 RESID 55 (I): CB 36.234 36.234 37.059 -0.825 RESID 55 (I): H 7.811 7.811 7.308 0.503 RESID 56 (T): N 124.199 124.199 121.521 2.678 RESID 56 (T): HA 4.931 4.931 4.801 0.130 RESID 56 (T): C 173.451 173.451 174.336 -0.885 RESID 56 (T): CA 59.296 59.296 59.115 0.181 RESID 56 (T): CB 70.311 70.311 69.209 1.102 RESID 56 (T): H 9.650 9.650 7.982 1.668 RESID 58 (H): HA 4.630 4.630 4.505 0.125 RESID 58 (H): C 176.776 176.776 175.786 0.990 RESID 58 (H): CA 58.044 58.044 59.309 -1.265 RESID 58 (H): CB 30.963 30.963 29.772 1.191 RESID 59 (N): N 115.116 115.116 117.199 -2.083 RESID 59 (N): HA 5.147 5.147 4.986 0.161 RESID 59 (N): C 177.574 177.574 175.010 2.564 RESID 59 (N): CA 52.048 52.048 51.635 0.413 RESID 59 (N): CB 38.935 38.935 37.769 1.167 RESID 59 (N): H 7.727 7.727 8.203 -0.476 RESID 60 (Y): N 121.999 121.999 122.764 -0.765 RESID 60 (Y): HA 3.876 3.876 4.458 -0.582 RESID 60 (Y): C 177.143 177.143 176.985 0.158 RESID 60 (Y): CA 63.513 63.513 62.703 0.811 RESID 60 (Y): CB 39.067 39.067 38.769 0.298 RESID 60 (Y): H 7.874 7.874 7.431 0.443 RESID 61 (W): N 117.167 117.167 118.728 -1.561 RESID 61 (W): HA 4.468 4.468 4.446 0.022 RESID 61 (W): C 179.086 179.086 178.436 0.650 RESID 61 (W): CA 59.757 59.757 61.774 -2.017 RESID 61 (W): CB 27.866 27.866 29.304 -1.438 RESID 61 (W): H 8.573 8.573 8.563 0.010 RESID 62 (Q): N 122.412 122.412 118.726 3.686 RESID 62 (Q): HA 3.889 3.889 3.936 -0.047 RESID 62 (Q): C 179.301 179.301 178.525 0.776 RESID 62 (Q): CA 58.900 58.900 58.895 0.005 RESID 62 (Q): CB 28.063 28.063 28.377 -0.314 RESID 62 (Q): H 7.646 7.646 8.396 -0.750 RESID 63 (W): N 120.685 120.685 119.627 1.058 RESID 63 (W): HA 3.967 3.967 4.304 -0.337 RESID 63 (W): C 179.323 179.323 178.006 1.317 RESID 63 (W): CA 61.338 61.338 60.611 0.727 RESID 63 (W): CB 29.447 29.447 29.255 0.192 RESID 63 (W): H 7.803 7.803 8.110 -0.307 RESID 64 (A): N 126.215 126.215 123.196 3.019 RESID 64 (A): HA 3.140 3.140 3.083 0.057 RESID 64 (A): C 179.625 179.625 179.079 0.546 RESID 64 (A): CA 55.738 55.738 54.564 1.174 RESID 64 (A): CB 17.587 17.587 17.941 -0.354 RESID 64 (A): H 9.405 9.405 7.802 1.603 RESID 65 (S): N 112.913 112.913 113.013 -0.100 RESID 65 (S): HA 4.293 4.293 4.173 0.120 RESID 65 (S): C 177.359 177.359 177.011 0.348 RESID 65 (S): CA 61.207 61.207 60.392 0.815 RESID 65 (S): CB 62.459 62.459 62.951 -0.492 RESID 65 (S): H 7.708 7.708 8.089 -0.381 RESID 66 (R): N 119.568 119.568 122.007 -2.439 RESID 66 (R): HA 4.026 4.026 4.105 -0.079 RESID 66 (R): C 176.279 176.279 177.107 -0.828 RESID 66 (R): CA 58.241 58.241 57.753 0.488 RESID 66 (R): CB 31.424 31.424 29.959 1.465 RESID 66 (R): H 7.569 7.569 7.435 0.134 RESID 67 (T): N 102.542 102.542 109.151 -6.609 RESID 67 (T): HA 4.628 4.628 4.367 0.261 RESID 67 (T): C 172.933 172.933 173.914 -0.981 RESID 67 (T): CA 59.889 59.889 60.488 -0.599 RESID 67 (T): CB 69.907 69.907 68.686 1.221 RESID 67 (T): H 7.219 7.219 7.552 -0.333 RESID 68 (N): N 119.752 119.752 121.119 -1.367 RESID 68 (N): HA 4.419 4.419 4.273 0.146 RESID 68 (N): C 174.790 174.790 174.725 0.065 RESID 68 (N): CA 53.893 53.893 54.111 -0.218 RESID 68 (N): CB 36.102 36.102 37.342 -1.240 RESID 68 (N): H 7.683 7.683 7.606 0.077 RESID 69 (N): N 112.265 112.265 115.194 -2.929 RESID 69 (N): HA 3.884 3.884 4.295 -0.411 RESID 69 (N): C 174.120 174.120 174.544 -0.424 RESID 69 (N): CA 54.024 54.024 54.743 -0.719 RESID 69 (N): CB 36.366 36.366 37.632 -1.266 RESID 69 (N): H 9.491 9.491 8.558 0.933 RESID 70 (F): N 113.274 113.274 110.332 2.942 RESID 70 (F): HA 3.230 3.230 3.874 -0.644 RESID 70 (F): C 174.747 174.747 174.410 0.337 RESID 70 (F): CA 60.021 60.021 59.015 1.006 RESID 70 (F): CB 35.114 35.114 36.410 -1.296 RESID 70 (F): H 7.639 7.639 7.303 0.336 RESID 71 (K): N 125.023 125.023 122.492 2.531 RESID 71 (K): HA 4.611 4.611 4.577 0.034 RESID 71 (K): C 174.401 174.401 174.252 0.149 RESID 71 (K): CA 55.079 55.079 55.208 -0.129 RESID 71 (K): CB 29.974 29.974 31.887 -1.913 RESID 71 (K): H 8.106 8.106 7.971 0.135 RESID 72 (L): N 121.587 121.587 124.693 -3.106 RESID 72 (L): HA 5.015 5.015 4.330 0.685 RESID 72 (L): C 176.107 176.107 174.628 1.479 RESID 72 (L): CA 52.707 52.707 53.716 -1.009 RESID 72 (L): CB 45.195 45.195 44.667 0.527 RESID 72 (L): H 7.281 7.281 7.536 -0.255 RESID 73 (L): N 123.878 123.878 119.758 4.120 RESID 73 (L): HA 4.683 4.683 4.624 0.059 RESID 73 (L): C 174.574 174.574 175.471 -0.897 RESID 73 (L): CA 52.707 52.707 54.319 -1.612 RESID 73 (L): CB 45.459 45.459 44.748 0.711 RESID 73 (L): H 8.790 8.790 7.821 0.969 RESID 74 (T): N 108.774 108.774 114.576 -5.802 RESID 74 (T): HA 5.283 5.283 4.529 0.754 RESID 74 (T): C 170.710 170.710 172.513 -1.803 RESID 74 (T): CA 58.769 58.769 61.544 -2.776 RESID 74 (T): CB 72.079 72.079 70.876 1.204 RESID 74 (T): H 8.798 8.798 8.170 0.628 RESID 75 (D): N 123.878 123.878 123.872 0.006 RESID 75 (D): HA 5.542 5.542 4.926 0.616 RESID 75 (D): C 178.330 178.330 176.817 1.513 RESID 75 (D): CA 52.707 52.707 53.536 -0.829 RESID 75 (D): CB 42.297 42.297 42.772 -0.475 RESID 75 (D): H 8.368 8.368 8.639 -0.271 RESID 76 (G): N 109.407 109.407 111.069 -1.662 RESID 76 (G): C 173.430 173.430 174.317 -0.887 RESID 76 (G): CA 45.393 45.393 46.532 -1.139 RESID 76 (G): H 9.217 9.217 8.786 0.431 RESID 77 (E): N 122.228 122.228 117.673 4.555 RESID 77 (E): HA 4.896 4.896 4.895 0.001 RESID 77 (E): C 176.668 176.668 175.485 1.183 RESID 77 (E): CA 58.505 58.505 54.870 3.635 RESID 77 (E): CB 32.610 32.610 33.508 -0.897 RESID 77 (E): H 9.393 9.393 7.958 1.435 RESID 78 (W): N 124.818 124.818 118.459 6.359 RESID 78 (W): HA 5.032 5.032 4.938 0.094 RESID 78 (W): C 175.545 175.545 175.830 -0.285 RESID 78 (W): CA 57.714 57.714 54.944 2.770 RESID 78 (W): CB 32.544 32.544 29.964 2.580 RESID 78 (W): H 10.541 10.541 8.678 1.863 RESID 79 (V): N 125.756 125.756 120.723 5.033 RESID 79 (V): HA 5.248 5.248 3.993 1.255 RESID 79 (V): C 174.747 174.747 174.919 -0.172 RESID 79 (V): CA 60.765 60.765 61.728 -0.963 RESID 79 (V): CB 34.455 34.455 31.465 2.990 RESID 79 (V): H 9.838 9.838 8.302 1.536 RESID 80 (W): N 124.199 124.199 125.678 -1.479 RESID 80 (W): HA 5.679 5.679 4.644 1.035 RESID 80 (W): C 173.235 173.235 174.492 -1.257 RESID 80 (W): CA 57.055 57.055 54.480 2.575 RESID 80 (W): CB 32.478 32.478 30.310 2.168 RESID 80 (W): H 9.172 9.172 7.365 1.807 RESID 81 (V): N 120.547 120.547 120.729 -0.182 RESID 81 (V): HA 4.208 4.208 4.161 0.047 RESID 81 (V): C 176.107 176.107 176.114 -0.007 RESID 81 (V): CA 61.536 61.536 61.517 0.019 RESID 81 (V): CB 32.544 32.544 32.142 0.402 RESID 81 (V): H 8.228 8.228 8.233 -0.005 RESID 82 (E): N 129.330 129.330 129.740 -0.410 RESID 82 (E): HA 4.071 4.071 4.150 -0.079 RESID 82 (E): C 176.128 176.128 177.455 -1.327 RESID 82 (E): CA 59.559 59.559 58.748 0.811 RESID 82 (E): CB 30.304 30.304 30.334 -0.030 RESID 82 (E): H 8.592 8.592 7.946 0.646 RESID 83 (G): N 115.738 115.738 112.616 3.122 RESID 83 (G): C 176.236 176.236 174.354 1.882 RESID 83 (G): CA 45.195 45.195 45.486 -0.291 RESID 83 (G): H 9.123 9.123 8.742 0.381 RESID 84 (Y): N 120.121 120.121 119.780 0.341 RESID 84 (Y): HA 4.389 4.389 4.780 -0.391 RESID 84 (Y): C 175.329 175.329 176.075 -0.746 RESID 84 (Y): CA 58.241 58.241 56.422 1.819 RESID 84 (Y): CB 36.234 36.234 38.235 -2.001 RESID 84 (Y): H 8.829 8.829 7.931 0.898 RESID 85 (E): N 121.404 121.404 121.009 0.395 RESID 85 (E): HA 2.983 2.983 3.921 -0.938 RESID 85 (E): C 178.848 178.848 177.898 0.950 RESID 85 (E): CA 60.416 60.416 59.586 0.831 RESID 85 (E): CB 27.536 27.536 28.499 -0.963 RESID 85 (E): H 9.141 9.141 8.766 0.375 RESID 86 (E): N 118.114 118.114 118.630 -0.516 RESID 86 (E): HA 3.927 3.927 4.085 -0.158 RESID 86 (E): C 176.776 176.776 177.632 -0.856 RESID 86 (E): CA 57.978 57.978 58.408 -0.430 RESID 86 (E): CB 29.249 29.249 29.432 -0.183 RESID 86 (E): H 8.604 8.604 8.641 -0.037 RESID 87 (H): N 117.252 117.252 116.641 0.611 RESID 87 (H): HA 4.125 4.125 4.621 -0.496 RESID 87 (H): C 176.517 176.517 174.697 1.820 RESID 87 (H): CA 56.924 56.924 55.587 1.337 RESID 87 (H): CB 32.742 32.742 29.472 3.270 RESID 87 (H): H 8.084 8.084 8.230 -0.146 RESID 88 (I): N 120.900 120.900 119.386 1.514 RESID 88 (I): HA 2.302 2.302 4.460 -2.158 RESID 88 (I): C 176.560 176.560 175.868 0.692 RESID 88 (I): CA 64.040 64.040 60.632 3.408 RESID 88 (I): CB 37.222 37.222 39.554 -2.332 RESID 88 (I): H 7.186 7.186 7.680 -0.494 RESID 89 (G): C 173.646 173.646 174.029 -0.383 RESID 89 (G): CA 45.261 45.261 45.419 -0.158 RESID 90 (K): N 119.499 119.499 121.106 -1.607 RESID 90 (K): HA 4.373 4.373 4.349 0.024 RESID 90 (K): C 175.567 175.567 176.097 -0.530 RESID 90 (K): CA 54.815 54.815 55.755 -0.940 RESID 90 (K): CB 33.730 33.730 33.128 0.602 RESID 90 (K): H 7.124 7.124 8.062 -0.938 RESID 91 (Q): HA 4.465 4.465 4.615 -0.150 RESID 91 (Q): C 174.876 174.876 174.963 -0.087 RESID 91 (Q): CA 55.210 55.210 55.510 -0.300 RESID 91 (Q): CB 27.997 27.997 27.817 0.180 RESID 92 (L): N 126.490 126.490 122.158 4.332 RESID 92 (L): HA 4.649 4.649 4.988 -0.339 RESID 92 (L): C 174.315 174.315 175.188 -0.873 RESID 92 (L): CA 52.443 52.443 51.517 0.925 RESID 92 (L): CB 43.087 43.087 41.725 1.362 RESID 92 (L): H 8.003 8.003 8.000 0.003 RESID 93 (P): HA 4.343 4.343 4.478 -0.135 RESID 93 (P): CB 31.556 31.556 32.578 -1.022 RESID 95 (N): HA 4.501 4.501 4.456 0.045 RESID 95 (N): C 175.480 175.480 175.909 -0.429 RESID 95 (N): CA 54.749 54.749 55.216 -0.467 RESID 95 (N): CB 37.156 37.156 38.534 -1.378 RESID 96 (Q): N 117.102 117.102 116.476 0.626 RESID 96 (Q): HA 4.358 4.358 4.386 -0.028 RESID 96 (Q): C 175.891 175.891 174.125 1.766 RESID 96 (Q): CA 55.738 55.738 54.627 1.111 RESID 96 (Q): CB 31.819 31.819 28.729 3.091 RESID 96 (Q): H 7.712 7.712 7.753 -0.041 RESID 97 (A): N 121.724 121.724 123.346 -1.622 RESID 97 (A): HA 3.979 3.979 4.447 -0.468 RESID 97 (A): C 178.481 178.481 177.264 1.217 RESID 97 (A): CA 53.563 53.563 51.411 2.152 RESID 97 (A): CB 19.827 19.827 19.486 0.341 RESID 97 (A): H 7.499 7.499 7.605 -0.106 RESID 98 (R): N 123.817 123.817 125.317 -1.500 RESID 98 (R): HA 3.964 3.964 4.076 -0.112 RESID 98 (R): C 172.199 172.199 173.980 -1.781 RESID 98 (R): CA 53.959 53.959 54.834 -0.875 RESID 98 (R): CB 30.040 30.040 28.932 1.108 RESID 98 (R): H 10.810 10.810 8.724 2.086 RESID 99 (A): N 115.496 115.496 119.870 -4.374 RESID 99 (A): HA 5.074 5.074 3.673 1.401 RESID 99 (A): C 175.740 175.740 174.346 1.394 RESID 99 (A): CA 51.586 51.586 51.152 0.434 RESID 99 (A): CB 23.780 23.780 20.697 3.083 RESID 99 (A): H 6.200 6.200 6.687 -0.487 RESID 100 (W): N 120.396 120.396 118.011 2.385 RESID 100 (W): HA 4.999 4.999 5.099 -0.100 RESID 100 (W): C 174.358 174.358 174.202 0.156 RESID 100 (W): CA 57.385 57.385 55.763 1.622 RESID 100 (W): CB 33.071 33.071 33.096 -0.025 RESID 100 (W): H 9.944 9.944 9.032 0.912 RESID 101 (S): N 121.404 121.404 114.437 6.967 RESID 101 (S): HA 3.720 3.720 5.156 -1.436 RESID 101 (S): C 175.653 175.653 175.662 -0.009 RESID 101 (S): CA 57.319 57.319 55.824 1.495 RESID 101 (S): CB 62.913 62.913 64.994 -2.081 RESID 101 (S): H 8.584 8.584 8.678 -0.094 RESID 102 (W): N 121.358 121.358 125.507 -4.149 RESID 102 (W): HA 4.569 4.569 4.483 0.086 RESID 102 (W): C 178.891 178.891 177.893 0.998 RESID 102 (W): CA 61.207 61.207 61.085 0.122 RESID 102 (W): CB 28.854 28.854 29.822 -0.968 RESID 102 (W): H 8.796 8.796 9.142 -0.346 RESID 103 (E): N 119.671 119.671 118.572 1.099 RESID 103 (E): HA 4.052 4.052 4.093 -0.041 RESID 103 (E): C 177.747 177.747 179.103 -1.356 RESID 103 (E): CA 59.691 59.691 59.051 0.640 RESID 103 (E): CB 29.645 29.645 29.493 0.152 RESID 103 (E): H 8.363 8.363 8.526 -0.163 RESID 104 (F): N 121.862 121.862 120.168 1.694 RESID 104 (F): HA 4.203 4.203 4.504 -0.301 RESID 104 (F): C 177.855 177.855 176.702 1.153 RESID 104 (F): CA 61.338 61.338 60.602 0.736 RESID 104 (F): CB 39.199 39.199 39.902 -0.703 RESID 104 (F): H 8.178 8.178 8.112 0.066 RESID 105 (I): N 120.351 120.351 121.078 -0.727 RESID 105 (I): HA 3.049 3.049 3.438 -0.389 RESID 105 (I): C 177.272 177.272 177.665 -0.393 RESID 105 (I): CA 65.557 65.557 65.539 0.018 RESID 105 (I): CB 37.947 37.947 37.861 0.086 RESID 105 (I): H 8.084 8.084 7.919 0.165 RESID 106 (K): N 117.443 117.443 118.790 -1.347 RESID 106 (K): HA 3.891 3.891 3.929 -0.038 RESID 106 (K): C 179.863 179.863 178.611 1.252 RESID 106 (K): CA 60.218 60.218 59.605 0.613 RESID 106 (K): CB 31.951 31.951 31.793 0.158 RESID 106 (K): H 8.928 8.928 8.307 0.621 RESID 107 (N): N 119.372 119.372 118.586 0.786 RESID 107 (N): HA 4.476 4.476 4.368 0.108 RESID 107 (N): C 177.769 177.769 177.249 0.520 RESID 107 (N): CA 56.067 56.067 56.007 0.060 RESID 107 (N): CB 37.947 37.947 38.579 -0.632 RESID 107 (N): H 8.303 8.303 7.740 0.563 RESID 108 (R): N 121.312 121.312 119.304 2.008 RESID 108 (R): HA 3.883 3.883 3.845 0.038 RESID 108 (R): C 178.567 178.567 178.939 -0.372 RESID 108 (R): CA 58.439 58.439 59.010 -0.571 RESID 108 (R): CB 29.381 29.381 29.834 -0.453 RESID 108 (R): H 7.851 7.851 7.368 0.483 RESID 109 (L): N 117.390 117.390 118.899 -1.509 RESID 109 (L): HA 3.893 3.893 4.069 -0.176 RESID 109 (L): C 178.870 178.870 177.871 0.999 RESID 109 (L): CA 57.385 57.385 57.125 0.260 RESID 109 (L): CB 41.439 41.439 41.593 -0.154 RESID 109 (L): H 7.625 7.625 7.525 0.100 RESID 110 (K): N 118.093 118.093 117.668 0.425 RESID 110 (K): HA 4.097 4.097 4.016 0.081 RESID 110 (K): C 178.913 178.913 178.840 0.073 RESID 110 (K): CA 58.505 58.505 58.340 0.166 RESID 110 (K): CB 32.412 32.412 32.054 0.358 RESID 110 (K): H 7.481 7.481 7.757 -0.276 RESID 111 (E): N 118.819 118.819 119.998 -1.179 RESID 111 (E): HA 4.073 4.073 4.193 -0.120 RESID 111 (E): C 177.510 177.510 177.650 -0.140 RESID 111 (E): CA 57.846 57.846 58.643 -0.797 RESID 111 (E): CB 29.842 29.842 29.562 0.280 RESID 111 (E): H 7.855 7.855 7.597 0.258 RESID 112 (L): N 118.312 118.312 120.326 -2.014 RESID 112 (L): HA 4.240 4.240 4.457 -0.217 RESID 112 (L): C 176.733 176.733 175.805 0.928 RESID 112 (L): CA 55.210 55.210 54.458 0.752 RESID 112 (L): CB 42.362 42.362 41.709 0.653 RESID 112 (L): H 7.614 7.614 7.441 0.173 RESID 113 (N): HA 4.618 4.618 4.832 -0.214 RESID 113 (N): C 173.883 173.883 173.186 0.697 RESID 113 (N): CA 53.563 53.563 52.603 0.959 RESID 113 (N): CB 38.145 38.145 41.325 -3.180 N HA C CA CB H RESID 33 (K): -2.720 -0.278 1.232 -0.338 -1.524 0.301 RESID 34 (E): -1.754 -0.218 1.620 -0.980 -0.787 -0.208 RESID 35 (E): -2.744 -0.361 ----- 0.716 -1.573 -0.305 RESID 36 (K): 0.999 0.190 -1.031 -0.735 0.271 -0.048 RESID 37 (K): ----- 0.247 0.117 -0.902 0.199 ----- RESID 38 (V): 5.666 0.067 0.444 2.957 -1.816 0.120 RESID 39 (R): 1.397 0.382 -1.327 -0.750 2.265 0.461 RESID 40 (E): -1.394 0.238 0.962 0.585 0.197 -0.139 RESID 41 (L): -1.326 -0.036 2.104 2.245 1.693 -0.520 RESID 42 (T): -2.638 -0.114 -0.388 0.958 -0.704 1.411 RESID 43 (P): ----- -0.091 1.376 0.573 -0.316 ----- RESID 44 (Q): -1.518 -0.424 1.151 0.939 0.228 -0.332 RESID 45 (E): 1.133 -0.332 0.027 0.312 1.584 -0.615 RESID 46 (L): 0.631 -0.048 -0.094 0.263 -0.918 0.889 RESID 47 (E): -1.298 -0.011 0.137 -0.605 -0.455 -0.010 RESID 48 (L): 1.304 -0.049 -0.353 0.218 0.297 0.135 RESID 49 (F): -1.241 -0.506 -0.593 0.974 -0.054 1.050 RESID 50 (K): -2.589 -0.514 -0.485 0.798 0.491 0.400 RESID 51 (R): -1.788 -0.064 1.178 0.450 0.575 -0.571 RESID 52 (A): -0.297 -0.534 -0.694 0.373 1.560 1.048 RESID 53 (M): -3.857 0.026 -0.571 -1.895 -1.262 -0.332 RESID 54 (G): 1.085 ----- 0.089 1.302 ----- -0.107 RESID 55 (I): -1.260 0.671 -0.158 0.301 -0.825 0.503 RESID 56 (T): 2.678 0.130 -0.885 0.181 1.102 1.668 RESID 58 (H): ----- 0.125 0.990 -1.265 1.191 ----- RESID 59 (N): -2.083 0.161 2.564 0.413 1.167 -0.476 RESID 60 (Y): -0.765 -0.582 0.158 0.811 0.298 0.443 RESID 61 (W): -1.561 0.022 0.650 -2.017 -1.438 0.010 RESID 62 (Q): 3.686 -0.047 0.776 0.005 -0.314 -0.750 RESID 63 (W): 1.058 -0.337 1.317 0.727 0.192 -0.307 RESID 64 (A): 3.019 0.057 0.546 1.174 -0.354 1.603 RESID 65 (S): -0.100 0.120 0.348 0.815 -0.492 -0.381 RESID 66 (R): -2.439 -0.079 -0.828 0.488 1.465 0.134 RESID 67 (T): -6.609 0.261 -0.981 -0.599 1.221 -0.333 RESID 68 (N): -1.367 0.146 0.065 -0.218 -1.240 0.077 RESID 69 (N): -2.929 -0.411 -0.424 -0.719 -1.266 0.933 RESID 70 (F): 2.942 -0.644 0.337 1.006 -1.296 0.336 RESID 71 (K): 2.531 0.034 0.149 -0.129 -1.913 0.135 RESID 72 (L): -3.106 0.685 1.479 -1.009 0.527 -0.255 RESID 73 (L): 4.120 0.059 -0.897 -1.612 0.711 0.969 RESID 74 (T): -5.802 0.754 -1.803 -2.776 1.204 0.628 RESID 75 (D): 0.006 0.616 1.513 -0.829 -0.475 -0.271 RESID 76 (G): -1.662 ----- -0.887 -1.139 ----- 0.431 RESID 77 (E): 4.555 0.001 1.183 3.635 -0.897 1.435 RESID 78 (W): 6.359 0.094 -0.285 2.770 2.580 1.863 RESID 79 (V): 5.033 1.255 -0.172 -0.963 2.990 1.536 RESID 80 (W): -1.479 1.035 -1.257 2.575 2.168 1.807 RESID 81 (V): -0.182 0.047 -0.007 0.019 0.402 -0.005 RESID 82 (E): -0.410 -0.079 -1.327 0.811 -0.030 0.646 RESID 83 (G): 3.122 ----- 1.882 -0.291 ----- 0.381 RESID 84 (Y): 0.341 -0.391 -0.746 1.819 -2.001 0.898 RESID 85 (E): 0.395 -0.938 0.950 0.831 -0.963 0.375 RESID 86 (E): -0.516 -0.158 -0.856 -0.430 -0.183 -0.037 RESID 87 (H): 0.611 -0.496 1.820 1.337 3.270 -0.146 RESID 88 (I): 1.514 -2.158 0.692 3.408 -2.332 -0.494 RESID 89 (G): ----- ----- -0.383 -0.158 ----- ----- RESID 90 (K): -1.607 0.024 -0.530 -0.940 0.602 -0.938 RESID 91 (Q): ----- -0.150 -0.087 -0.300 0.180 ----- RESID 92 (L): 4.332 -0.339 -0.873 0.925 1.362 0.003 RESID 93 (P): ----- -0.135 ----- ----- -1.022 ----- RESID 95 (N): ----- 0.045 -0.429 -0.467 -1.378 ----- RESID 96 (Q): 0.626 -0.028 1.766 1.111 3.091 -0.041 RESID 97 (A): -1.622 -0.468 1.217 2.152 0.341 -0.106 RESID 98 (R): -1.500 -0.112 -1.781 -0.875 1.108 2.086 RESID 99 (A): -4.374 1.401 1.394 0.434 3.083 -0.487 RESID 100 (W): 2.385 -0.100 0.156 1.622 -0.025 0.912 RESID 101 (S): 6.967 -1.436 -0.009 1.495 -2.081 -0.094 RESID 102 (W): -4.149 0.086 0.998 0.122 -0.968 -0.346 RESID 103 (E): 1.099 -0.041 -1.356 0.640 0.152 -0.163 RESID 104 (F): 1.694 -0.301 1.153 0.736 -0.703 0.066 RESID 105 (I): -0.727 -0.389 -0.393 0.018 0.086 0.165 RESID 106 (K): -1.347 -0.038 1.252 0.613 0.158 0.621 RESID 107 (N): 0.786 0.108 0.520 0.060 -0.632 0.563 RESID 108 (R): 2.008 0.038 -0.372 -0.571 -0.453 0.483 RESID 109 (L): -1.509 -0.176 0.999 0.260 -0.154 0.100 RESID 110 (K): 0.425 0.081 0.073 0.166 0.358 -0.276 RESID 111 (E): -1.179 -0.120 -0.140 -0.797 0.280 0.258 RESID 112 (L): -2.014 -0.217 0.928 0.752 0.653 0.173 RESID 113 (N): ----- -0.214 0.697 0.959 -3.180 ----- DATA CS_STAT_INFO N RMS: 2.679 ppm Count: 72 Average Difference: 0.021 +/- 2.698 ppm DATA CS_STAT_INFO HA RMS: 0.488 ppm Count: 84 Average Difference: 0.032 +/- 0.490 ppm DATA CS_STAT_INFO C RMS: 0.993 ppm Count: 78 Average Difference: -0.213 +/- 0.976 ppm DATA CS_STAT_INFO CA RMS: 1.216 ppm Count: 79 Average Difference: -0.315 +/- 1.182 ppm DATA CS_STAT_INFO CB RMS: 1.325 ppm Count: 76 Average Difference: -0.079 +/- 1.331 ppm DATA CS_STAT_INFO HN RMS: 0.719 ppm Count: 72 Average Difference: -0.270 +/- 0.671 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 32 (E): N 121.770 121.770 119.651 2.119 RESID 32 (E): HA 4.272 4.272 4.601 -0.329 RESID 32 (E): C 176.387 176.387 175.731 0.656 RESID 32 (E): CA 56.858 56.858 55.342 1.516 RESID 32 (E): CB 30.106 30.106 30.761 -0.655 RESID 32 (E): H 8.340 8.340 8.552 -0.212 RESID 33 (K): N 122.091 122.091 120.199 1.892 RESID 33 (K): HA 4.345 4.345 4.552 -0.207 RESID 33 (K): C 176.344 176.344 175.771 0.573 RESID 33 (K): CA 56.067 56.067 56.241 -0.174 RESID 33 (K): CB 33.203 33.203 32.165 1.038 RESID 33 (K): H 8.244 8.244 8.551 -0.307 RESID 34 (E): N 122.320 122.320 121.407 0.913 RESID 34 (E): HA 4.339 4.339 4.591 -0.252 RESID 34 (E): C 176.279 176.279 175.930 0.349 RESID 34 (E): CA 56.133 56.133 55.623 0.510 RESID 34 (E): CB 30.501 30.501 31.282 -0.781 RESID 34 (E): H 8.355 8.355 8.333 0.022 RESID 35 (E): N 122.961 122.961 121.209 1.752 RESID 35 (E): HA 4.347 4.347 4.572 -0.225 RESID 35 (E): CA 56.462 56.462 56.349 0.113 RESID 35 (E): CB 30.435 30.435 31.009 -0.575 RESID 35 (E): H 8.434 8.434 8.721 -0.287 RESID 36 (K): N 123.420 123.420 125.964 -2.544 RESID 36 (K): HA 4.397 4.397 4.445 -0.048 RESID 36 (K): C 176.107 176.107 176.389 -0.282 RESID 36 (K): CA 56.528 56.528 55.920 0.607 RESID 36 (K): CB 32.873 32.873 30.993 1.880 RESID 36 (K): H 8.439 8.439 8.642 -0.203 RESID 37 (K): HA 4.493 4.493 4.357 0.136 RESID 37 (K): C 175.632 175.632 176.761 -1.129 RESID 37 (K): CA 56.067 56.067 55.986 0.081 RESID 37 (K): CB 33.269 33.269 33.423 -0.154 RESID 38 (V): N 122.379 122.379 120.499 1.880 RESID 38 (V): HA 4.626 4.626 4.337 0.289 RESID 38 (V): C 175.718 175.718 175.186 0.532 RESID 38 (V): CA 62.459 62.459 61.515 0.944 RESID 38 (V): CB 33.137 33.137 33.058 0.079 RESID 38 (V): H 8.106 8.106 8.500 -0.394 RESID 39 (R): N 123.328 123.328 122.661 0.667 RESID 39 (R): HA 4.957 4.957 4.738 0.219 RESID 39 (R): C 174.336 174.336 175.531 -1.195 RESID 39 (R): CA 54.090 54.090 55.097 -1.007 RESID 39 (R): CB 33.071 33.071 31.201 1.870 RESID 39 (R): H 9.009 9.009 8.508 0.501 RESID 40 (E): N 118.231 118.231 119.295 -1.064 RESID 40 (E): HA 4.609 4.609 4.283 0.326 RESID 40 (E): C 177.618 177.618 176.017 1.601 RESID 40 (E): CA 56.528 56.528 56.335 0.193 RESID 40 (E): CB 30.633 30.633 30.099 0.534 RESID 40 (E): H 8.379 8.379 8.395 -0.016 RESID 41 (L): N 122.732 122.732 122.294 0.438 RESID 41 (L): HA 4.504 4.504 4.648 -0.144 RESID 41 (L): C 178.611 178.611 176.372 2.239 RESID 41 (L): CA 56.462 56.462 54.106 2.356 RESID 41 (L): CB 41.509 41.509 41.963 -0.454 RESID 41 (L): H 8.146 8.146 8.394 -0.248 RESID 42 (T): N 114.255 114.255 114.647 -0.392 RESID 42 (T): HA 4.666 4.666 4.605 0.061 RESID 42 (T): C 173.883 173.883 174.211 -0.328 RESID 42 (T): CA 60.086 60.086 59.390 0.696 RESID 42 (T): CB 68.191 68.191 68.922 -0.731 RESID 42 (T): H 9.198 9.198 8.103 1.095 RESID 43 (P): HA 4.284 4.284 4.218 0.066 RESID 43 (P): C 179.690 179.690 178.676 1.014 RESID 43 (P): CA 65.885 65.885 65.320 0.565 RESID 43 (P): CB 31.556 31.556 32.075 -0.519 RESID 44 (Q): N 116.307 116.307 118.660 -2.353 RESID 44 (Q): HA 4.036 4.036 4.114 -0.078 RESID 44 (Q): C 179.237 179.237 178.103 1.134 RESID 44 (Q): CA 59.559 59.559 59.059 0.500 RESID 44 (Q): CB 27.866 27.866 28.354 -0.488 RESID 44 (Q): H 8.256 8.256 8.497 -0.241 RESID 45 (E): N 121.312 121.312 119.461 1.851 RESID 45 (E): HA 3.922 3.922 4.183 -0.261 RESID 45 (E): C 178.827 178.827 179.037 -0.210 RESID 45 (E): CA 59.230 59.230 59.336 -0.106 RESID 45 (E): CB 30.567 30.567 29.105 1.462 RESID 45 (E): H 7.883 7.883 8.545 -0.662 RESID 46 (L): N 120.441 120.441 119.656 0.785 RESID 46 (L): HA 4.041 4.041 4.215 -0.174 RESID 46 (L): C 178.567 178.567 178.720 -0.153 RESID 46 (L): CA 57.846 57.846 57.303 0.543 RESID 46 (L): CB 41.044 41.044 41.244 -0.200 RESID 46 (L): H 8.649 8.649 7.924 0.725 RESID 47 (E): N 118.750 118.750 119.483 -0.733 RESID 47 (E): HA 3.926 3.926 3.976 -0.050 RESID 47 (E): C 179.129 179.129 179.002 0.127 RESID 47 (E): CA 59.493 59.493 60.230 -0.737 RESID 47 (E): CB 29.052 29.052 29.176 -0.124 RESID 47 (E): H 7.795 7.795 7.755 0.040 RESID 48 (L): N 119.856 119.856 116.945 2.911 RESID 48 (L): HA 4.003 4.003 4.184 -0.181 RESID 48 (L): C 178.136 178.136 178.582 -0.446 RESID 48 (L): CA 58.373 58.373 57.928 0.445 RESID 48 (L): CB 41.703 41.703 41.425 0.278 RESID 48 (L): H 7.723 7.723 7.537 0.186 RESID 49 (F): N 119.456 119.456 120.907 -1.451 RESID 49 (F): HA 3.539 3.539 4.168 -0.629 RESID 49 (F): C 176.128 176.128 176.733 -0.605 RESID 49 (F): CA 62.590 62.590 61.424 1.166 RESID 49 (F): CB 39.331 39.331 39.607 -0.276 RESID 49 (F): H 8.539 8.539 7.922 0.617 RESID 50 (K): N 116.445 116.445 118.995 -2.550 RESID 50 (K): HA 3.260 3.260 3.790 -0.530 RESID 50 (K): C 178.287 178.287 178.720 -0.433 RESID 50 (K): CA 59.955 59.955 59.335 0.620 RESID 50 (K): CB 32.544 32.544 31.923 0.621 RESID 50 (K): H 8.370 8.370 8.379 -0.009 RESID 51 (R): N 117.793 117.793 119.810 -2.017 RESID 51 (R): HA 3.936 3.936 3.962 -0.026 RESID 51 (R): C 179.237 179.237 178.178 1.059 RESID 51 (R): CA 58.637 58.637 59.109 -0.472 RESID 51 (R): CB 30.304 30.304 30.309 -0.005 RESID 51 (R): H 7.827 7.827 8.299 -0.472 RESID 52 (A): N 121.083 121.083 120.882 0.201 RESID 52 (A): HA 3.553 3.553 4.087 -0.534 RESID 52 (A): C 178.460 178.460 178.745 -0.285 RESID 52 (A): CA 54.815 54.815 53.985 0.830 RESID 52 (A): CB 20.420 20.420 18.812 1.608 RESID 52 (A): H 8.445 8.445 7.607 0.838 RESID 53 (M): N 110.557 110.557 116.564 -6.007 RESID 53 (M): HA 4.064 4.064 3.914 0.150 RESID 53 (M): C 176.430 176.430 176.820 -0.390 RESID 53 (M): CA 53.168 53.168 54.576 -1.408 RESID 53 (M): CB 30.435 30.435 32.053 -1.617 RESID 53 (M): H 7.357 7.357 7.761 -0.404 RESID 54 (G): N 108.400 108.400 107.449 0.951 RESID 54 (G): C 174.595 174.595 174.934 -0.339 RESID 54 (G): CA 46.645 46.645 45.291 1.354 RESID 54 (G): H 7.365 7.365 7.299 0.066 RESID 55 (I): N 120.881 120.881 120.116 0.765 RESID 55 (I): HA 4.159 4.159 3.765 0.394 RESID 55 (I): C 175.826 175.826 175.106 0.720 RESID 55 (I): CA 62.459 62.459 62.141 0.318 RESID 55 (I): CB 36.234 36.234 38.526 -2.292 RESID 55 (I): H 7.811 7.811 7.333 0.478 RESID 56 (T): N 124.199 124.199 116.062 8.137 RESID 56 (T): HA 4.931 4.931 4.733 0.198 RESID 56 (T): C 173.451 173.451 173.288 0.163 RESID 56 (T): CA 59.296 59.296 58.298 0.998 RESID 56 (T): CB 70.311 70.311 70.248 0.063 RESID 56 (T): H 9.650 9.650 7.842 1.808 RESID 58 (H): HA 4.630 4.630 4.458 0.172 RESID 58 (H): C 176.776 176.776 175.803 0.973 RESID 58 (H): CA 58.044 58.044 58.561 -0.517 RESID 58 (H): CB 30.963 30.963 30.236 0.727 RESID 59 (N): N 115.116 115.116 116.700 -1.584 RESID 59 (N): HA 5.147 5.147 5.002 0.145 RESID 59 (N): C 177.574 177.574 174.780 2.794 RESID 59 (N): CA 52.048 52.048 52.260 -0.212 RESID 59 (N): CB 38.935 38.935 38.392 0.543 RESID 59 (N): H 7.727 7.727 8.192 -0.465 RESID 60 (Y): N 121.999 121.999 122.422 -0.423 RESID 60 (Y): HA 3.876 3.876 4.412 -0.536 RESID 60 (Y): C 177.143 177.143 177.018 0.125 RESID 60 (Y): CA 63.513 63.513 62.199 1.314 RESID 60 (Y): CB 39.067 39.067 38.700 0.367 RESID 60 (Y): H 7.874 7.874 7.337 0.537 RESID 61 (W): N 117.167 117.167 118.848 -1.681 RESID 61 (W): HA 4.468 4.468 4.399 0.069 RESID 61 (W): C 179.086 179.086 178.535 0.551 RESID 61 (W): CA 59.757 59.757 60.268 -0.511 RESID 61 (W): CB 27.866 27.866 29.151 -1.284 RESID 61 (W): H 8.573 8.573 8.113 0.460 RESID 62 (Q): N 122.412 122.412 119.181 3.231 RESID 62 (Q): HA 3.889 3.889 3.965 -0.076 RESID 62 (Q): C 179.301 179.301 178.038 1.263 RESID 62 (Q): CA 58.900 58.900 58.850 0.050 RESID 62 (Q): CB 28.063 28.063 28.346 -0.283 RESID 62 (Q): H 7.646 7.646 8.158 -0.512 RESID 63 (W): N 120.685 120.685 120.055 0.630 RESID 63 (W): HA 3.967 3.967 4.239 -0.272 RESID 63 (W): C 179.323 179.323 178.535 0.788 RESID 63 (W): CA 61.338 61.338 60.458 0.880 RESID 63 (W): CB 29.447 29.447 29.314 0.133 RESID 63 (W): H 7.803 7.803 8.004 -0.201 RESID 64 (A): N 126.215 126.215 121.867 4.348 RESID 64 (A): HA 3.140 3.140 4.022 -0.882 RESID 64 (A): C 179.625 179.625 179.598 0.027 RESID 64 (A): CA 55.738 55.738 54.273 1.465 RESID 64 (A): CB 17.587 17.587 18.152 -0.565 RESID 64 (A): H 9.405 9.405 8.147 1.258 RESID 65 (S): N 112.913 112.913 113.787 -0.874 RESID 65 (S): HA 4.293 4.293 4.265 0.028 RESID 65 (S): C 177.359 177.359 176.397 0.962 RESID 65 (S): CA 61.207 61.207 60.935 0.272 RESID 65 (S): CB 62.459 62.459 63.054 -0.595 RESID 65 (S): H 7.708 7.708 7.944 -0.236 RESID 66 (R): N 119.568 119.568 118.069 1.499 RESID 66 (R): HA 4.026 4.026 4.282 -0.256 RESID 66 (R): C 176.279 176.279 177.659 -1.380 RESID 66 (R): CA 58.241 58.241 57.945 0.296 RESID 66 (R): CB 31.424 31.424 30.569 0.855 RESID 66 (R): H 7.569 7.569 7.559 0.010 RESID 67 (T): N 102.542 102.542 109.416 -6.874 RESID 67 (T): HA 4.628 4.628 4.357 0.271 RESID 67 (T): C 172.933 172.933 174.239 -1.306 RESID 67 (T): CA 59.889 59.889 61.463 -1.574 RESID 67 (T): CB 69.907 69.907 69.169 0.738 RESID 67 (T): H 7.219 7.219 7.589 -0.370 RESID 68 (N): N 119.752 119.752 119.722 0.030 RESID 68 (N): HA 4.419 4.419 4.349 0.070 RESID 68 (N): C 174.790 174.790 174.601 0.189 RESID 68 (N): CA 53.893 53.893 54.533 -0.640 RESID 68 (N): CB 36.102 36.102 36.445 -0.343 RESID 68 (N): H 7.683 7.683 7.781 -0.098 RESID 69 (N): N 112.265 112.265 113.605 -1.340 RESID 69 (N): HA 3.884 3.884 4.421 -0.537 RESID 69 (N): C 174.120 174.120 174.722 -0.602 RESID 69 (N): CA 54.024 54.024 54.830 -0.806 RESID 69 (N): CB 36.366 36.366 37.618 -1.252 RESID 69 (N): H 9.491 9.491 8.919 0.572 RESID 70 (F): N 113.274 113.274 110.640 2.634 RESID 70 (F): HA 3.230 3.230 4.002 -0.772 RESID 70 (F): C 174.747 174.747 176.007 -1.260 RESID 70 (F): CA 60.021 60.021 59.136 0.885 RESID 70 (F): CB 35.114 35.114 36.649 -1.535 RESID 70 (F): H 7.639 7.639 7.558 0.081 RESID 71 (K): N 125.023 125.023 120.218 4.805 RESID 71 (K): HA 4.611 4.611 4.376 0.235 RESID 71 (K): C 174.401 174.401 175.339 -0.938 RESID 71 (K): CA 55.079 55.079 55.342 -0.263 RESID 71 (K): CB 29.974 29.974 30.828 -0.854 RESID 71 (K): H 8.106 8.106 7.865 0.241 RESID 72 (L): N 121.587 121.587 120.622 0.965 RESID 72 (L): HA 5.015 5.015 4.145 0.870 RESID 72 (L): C 176.107 176.107 176.103 0.004 RESID 72 (L): CA 52.707 52.707 53.925 -1.218 RESID 72 (L): CB 45.195 45.195 42.368 2.827 RESID 72 (L): H 7.281 7.281 7.167 0.114 RESID 73 (L): N 123.878 123.878 121.163 2.715 RESID 73 (L): HA 4.683 4.683 4.548 0.135 RESID 73 (L): C 174.574 174.574 175.587 -1.013 RESID 73 (L): CA 52.707 52.707 53.684 -0.977 RESID 73 (L): CB 45.459 45.459 44.654 0.805 RESID 73 (L): H 8.790 8.790 7.767 1.023 RESID 74 (T): N 108.774 108.774 114.859 -6.085 RESID 74 (T): HA 5.283 5.283 4.502 0.781 RESID 74 (T): C 170.710 170.710 172.148 -1.438 RESID 74 (T): CA 58.769 58.769 62.041 -3.272 RESID 74 (T): CB 72.079 72.079 71.408 0.671 RESID 74 (T): H 8.798 8.798 8.239 0.559 RESID 75 (D): N 123.878 123.878 125.150 -1.272 RESID 75 (D): HA 5.542 5.542 5.025 0.517 RESID 75 (D): C 178.330 178.330 176.555 1.775 RESID 75 (D): CA 52.707 52.707 53.203 -0.495 RESID 75 (D): CB 42.297 42.297 42.653 -0.356 RESID 75 (D): H 8.368 8.368 8.528 -0.160 RESID 76 (G): N 109.407 109.407 111.812 -2.405 RESID 76 (G): C 173.430 173.430 174.567 -1.137 RESID 76 (G): CA 45.393 45.393 46.523 -1.130 RESID 76 (G): H 9.217 9.217 8.771 0.446 RESID 77 (E): N 122.228 122.228 117.359 4.869 RESID 77 (E): HA 4.896 4.896 4.868 0.028 RESID 77 (E): C 176.668 176.668 175.073 1.595 RESID 77 (E): CA 58.505 58.505 54.342 4.163 RESID 77 (E): CB 32.610 32.610 33.005 -0.396 RESID 77 (E): H 9.393 9.393 8.003 1.390 RESID 78 (W): N 124.818 124.818 119.070 5.748 RESID 78 (W): HA 5.032 5.032 4.913 0.119 RESID 78 (W): C 175.545 175.545 175.848 -0.303 RESID 78 (W): CA 57.714 57.714 54.818 2.896 RESID 78 (W): CB 32.544 32.544 29.711 2.833 RESID 78 (W): H 10.541 10.541 8.622 1.919 RESID 79 (V): N 125.756 125.756 120.510 5.246 RESID 79 (V): HA 5.248 5.248 3.983 1.265 RESID 79 (V): C 174.747 174.747 174.878 -0.131 RESID 79 (V): CA 60.765 60.765 61.719 -0.955 RESID 79 (V): CB 34.455 34.455 31.526 2.929 RESID 79 (V): H 9.838 9.838 8.319 1.519 RESID 80 (W): N 124.199 124.199 125.321 -1.122 RESID 80 (W): HA 5.679 5.679 4.548 1.131 RESID 80 (W): C 173.235 173.235 174.363 -1.128 RESID 80 (W): CA 57.055 57.055 54.483 2.572 RESID 80 (W): CB 32.478 32.478 30.329 2.149 RESID 80 (W): H 9.172 9.172 7.314 1.858 RESID 81 (V): N 120.547 120.547 120.510 0.037 RESID 81 (V): HA 4.208 4.208 4.174 0.034 RESID 81 (V): C 176.107 176.107 175.928 0.179 RESID 81 (V): CA 61.536 61.536 61.115 0.421 RESID 81 (V): CB 32.544 32.544 32.737 -0.193 RESID 81 (V): H 8.228 8.228 8.479 -0.251 RESID 82 (E): N 129.330 129.330 129.673 -0.343 RESID 82 (E): HA 4.071 4.071 4.116 -0.045 RESID 82 (E): C 176.128 176.128 177.310 -1.182 RESID 82 (E): CA 59.559 59.559 58.555 1.004 RESID 82 (E): CB 30.304 30.304 29.992 0.312 RESID 82 (E): H 8.592 8.592 8.728 -0.136 RESID 83 (G): N 115.738 115.738 113.190 2.548 RESID 83 (G): C 176.236 176.236 174.651 1.585 RESID 83 (G): CA 45.195 45.195 45.486 -0.291 RESID 83 (G): H 9.123 9.123 8.714 0.409 RESID 84 (Y): N 120.121 120.121 120.933 -0.812 RESID 84 (Y): HA 4.389 4.389 4.716 -0.327 RESID 84 (Y): C 175.329 175.329 176.549 -1.220 RESID 84 (Y): CA 58.241 58.241 56.375 1.866 RESID 84 (Y): CB 36.234 36.234 37.692 -1.458 RESID 84 (Y): H 8.829 8.829 7.883 0.946 RESID 85 (E): N 121.404 121.404 120.795 0.609 RESID 85 (E): HA 2.983 2.983 3.933 -0.950 RESID 85 (E): C 178.848 178.848 178.193 0.655 RESID 85 (E): CA 60.416 60.416 59.214 1.202 RESID 85 (E): CB 27.536 27.536 28.838 -1.302 RESID 85 (E): H 9.141 9.141 8.653 0.488 RESID 86 (E): N 118.114 118.114 118.792 -0.678 RESID 86 (E): HA 3.927 3.927 4.176 -0.249 RESID 86 (E): C 176.776 176.776 177.452 -0.676 RESID 86 (E): CA 57.978 57.978 58.031 -0.053 RESID 86 (E): CB 29.249 29.249 29.234 0.015 RESID 86 (E): H 8.604 8.604 8.608 -0.004 RESID 87 (H): N 117.252 117.252 116.488 0.764 RESID 87 (H): HA 4.125 4.125 4.669 -0.544 RESID 87 (H): C 176.517 176.517 174.522 1.995 RESID 87 (H): CA 56.924 56.924 56.171 0.753 RESID 87 (H): CB 32.742 32.742 29.910 2.832 RESID 87 (H): H 8.084 8.084 8.140 -0.056 RESID 88 (I): N 120.900 120.900 119.795 1.105 RESID 88 (I): HA 2.302 2.302 4.369 -2.067 RESID 88 (I): C 176.560 176.560 175.487 1.073 RESID 88 (I): CA 64.040 64.040 60.622 3.418 RESID 88 (I): CB 37.222 37.222 39.567 -2.345 RESID 88 (I): H 7.186 7.186 7.461 -0.275 RESID 89 (G): C 173.646 173.646 174.256 -0.610 RESID 89 (G): CA 45.261 45.261 45.185 0.076 RESID 90 (K): N 119.499 119.499 120.040 -0.541 RESID 90 (K): HA 4.373 4.373 4.489 -0.116 RESID 90 (K): C 175.567 175.567 176.200 -0.633 RESID 90 (K): CA 54.815 54.815 55.133 -0.318 RESID 90 (K): CB 33.730 33.730 33.431 0.298 RESID 90 (K): H 7.124 7.124 7.875 -0.751 RESID 91 (Q): HA 4.465 4.465 4.275 0.190 RESID 91 (Q): C 174.876 174.876 175.461 -0.585 RESID 91 (Q): CA 55.210 55.210 55.801 -0.591 RESID 91 (Q): CB 27.997 27.997 27.245 0.751 RESID 92 (L): N 126.490 126.490 122.395 4.095 RESID 92 (L): HA 4.649 4.649 4.962 -0.313 RESID 92 (L): C 174.315 174.315 175.296 -0.981 RESID 92 (L): CA 52.443 52.443 51.018 1.425 RESID 92 (L): CB 43.087 43.087 41.148 1.939 RESID 92 (L): H 8.003 8.003 7.771 0.232 RESID 93 (P): HA 4.343 4.343 4.508 -0.165 RESID 93 (P): CB 31.556 31.556 32.535 -0.979 RESID 95 (N): HA 4.501 4.501 4.492 0.009 RESID 95 (N): C 175.480 175.480 176.161 -0.681 RESID 95 (N): CA 54.749 54.749 55.406 -0.657 RESID 95 (N): CB 37.156 37.156 38.286 -1.130 RESID 96 (Q): N 117.102 117.102 116.576 0.526 RESID 96 (Q): HA 4.358 4.358 4.458 -0.100 RESID 96 (Q): C 175.891 175.891 174.663 1.228 RESID 96 (Q): CA 55.738 55.738 53.928 1.810 RESID 96 (Q): CB 31.819 31.819 28.126 3.693 RESID 96 (Q): H 7.712 7.712 7.494 0.218 RESID 97 (A): N 121.724 121.724 123.959 -2.235 RESID 97 (A): HA 3.979 3.979 4.194 -0.215 RESID 97 (A): C 178.481 178.481 176.836 1.645 RESID 97 (A): CA 53.563 53.563 52.861 0.702 RESID 97 (A): CB 19.827 19.827 19.232 0.595 RESID 97 (A): H 7.499 7.499 7.354 0.145 RESID 98 (R): N 123.817 123.817 125.573 -1.756 RESID 98 (R): HA 3.964 3.964 4.203 -0.239 RESID 98 (R): C 172.199 172.199 173.730 -1.531 RESID 98 (R): CA 53.959 53.959 55.388 -1.429 RESID 98 (R): CB 30.040 30.040 30.585 -0.545 RESID 98 (R): H 10.810 10.810 8.465 2.345 RESID 99 (A): N 115.496 115.496 120.300 -4.804 RESID 99 (A): HA 5.074 5.074 3.507 1.567 RESID 99 (A): C 175.740 175.740 174.520 1.220 RESID 99 (A): CA 51.586 51.586 50.962 0.625 RESID 99 (A): CB 23.780 23.780 20.974 2.806 RESID 99 (A): H 6.200 6.200 7.099 -0.899 RESID 100 (W): N 120.396 120.396 119.371 1.025 RESID 100 (W): HA 4.999 4.999 5.081 -0.082 RESID 100 (W): C 174.358 174.358 174.933 -0.575 RESID 100 (W): CA 57.385 57.385 56.053 1.332 RESID 100 (W): CB 33.071 33.071 33.527 -0.456 RESID 100 (W): H 9.944 9.944 9.017 0.927 RESID 101 (S): N 121.404 121.404 113.895 7.509 RESID 101 (S): HA 3.720 3.720 5.057 -1.337 RESID 101 (S): C 175.653 175.653 175.507 0.146 RESID 101 (S): CA 57.319 57.319 56.579 0.740 RESID 101 (S): CB 62.913 62.913 65.461 -2.548 RESID 101 (S): H 8.584 8.584 8.694 -0.110 RESID 102 (W): N 121.358 121.358 124.388 -3.030 RESID 102 (W): HA 4.569 4.569 4.447 0.122 RESID 102 (W): C 178.891 178.891 178.173 0.718 RESID 102 (W): CA 61.207 61.207 60.910 0.297 RESID 102 (W): CB 28.854 28.854 29.706 -0.852 RESID 102 (W): H 8.796 8.796 9.134 -0.338 RESID 103 (E): N 119.671 119.671 119.116 0.555 RESID 103 (E): HA 4.052 4.052 4.265 -0.213 RESID 103 (E): C 177.747 177.747 178.540 -0.793 RESID 103 (E): CA 59.691 59.691 59.113 0.578 RESID 103 (E): CB 29.645 29.645 29.188 0.457 RESID 103 (E): H 8.363 8.363 8.743 -0.380 RESID 104 (F): N 121.862 121.862 120.512 1.350 RESID 104 (F): HA 4.203 4.203 4.533 -0.330 RESID 104 (F): C 177.855 177.855 176.820 1.035 RESID 104 (F): CA 61.338 61.338 60.683 0.655 RESID 104 (F): CB 39.199 39.199 40.317 -1.118 RESID 104 (F): H 8.178 8.178 8.221 -0.043 RESID 105 (I): N 120.351 120.351 120.285 0.066 RESID 105 (I): HA 3.049 3.049 3.390 -0.341 RESID 105 (I): C 177.272 177.272 177.927 -0.655 RESID 105 (I): CA 65.557 65.557 65.533 0.024 RESID 105 (I): CB 37.947 37.947 37.680 0.267 RESID 105 (I): H 8.084 8.084 8.380 -0.296 RESID 106 (K): N 117.443 117.443 117.850 -0.407 RESID 106 (K): HA 3.891 3.891 3.997 -0.106 RESID 106 (K): C 179.863 179.863 178.707 1.156 RESID 106 (K): CA 60.218 60.218 59.388 0.830 RESID 106 (K): CB 31.951 31.951 32.086 -0.135 RESID 106 (K): H 8.928 8.928 7.681 1.247 RESID 107 (N): N 119.372 119.372 118.119 1.253 RESID 107 (N): HA 4.476 4.476 4.352 0.124 RESID 107 (N): C 177.769 177.769 177.333 0.436 RESID 107 (N): CA 56.067 56.067 55.631 0.436 RESID 107 (N): CB 37.947 37.947 37.980 -0.034 RESID 107 (N): H 8.303 8.303 7.560 0.743 RESID 108 (R): N 121.312 121.312 118.226 3.086 RESID 108 (R): HA 3.883 3.883 4.006 -0.123 RESID 108 (R): C 178.567 178.567 178.578 -0.011 RESID 108 (R): CA 58.439 58.439 57.904 0.535 RESID 108 (R): CB 29.381 29.381 29.551 -0.170 RESID 108 (R): H 7.851 7.851 7.710 0.141 RESID 109 (L): N 117.390 117.390 120.012 -2.622 RESID 109 (L): HA 3.893 3.893 4.032 -0.139 RESID 109 (L): C 178.870 178.870 178.749 0.121 RESID 109 (L): CA 57.385 57.385 57.834 -0.449 RESID 109 (L): CB 41.439 41.439 41.684 -0.245 RESID 109 (L): H 7.625 7.625 7.711 -0.086 RESID 110 (K): N 118.093 118.093 119.843 -1.750 RESID 110 (K): HA 4.097 4.097 3.953 0.144 RESID 110 (K): C 178.913 178.913 179.750 -0.837 RESID 110 (K): CA 58.505 58.505 59.604 -1.099 RESID 110 (K): CB 32.412 32.412 31.808 0.604 RESID 110 (K): H 7.481 7.481 7.595 -0.114 RESID 111 (E): N 118.819 118.819 119.801 -0.982 RESID 111 (E): HA 4.073 4.073 4.074 -0.001 RESID 111 (E): C 177.510 177.510 178.043 -0.533 RESID 111 (E): CA 57.846 57.846 59.145 -1.299 RESID 111 (E): CB 29.842 29.842 29.520 0.322 RESID 111 (E): H 7.855 7.855 7.727 0.128 RESID 112 (L): N 118.312 118.312 115.288 3.024 RESID 112 (L): HA 4.240 4.240 4.688 -0.448 RESID 112 (L): C 176.733 176.733 176.852 -0.119 RESID 112 (L): CA 55.210 55.210 54.030 1.180 RESID 112 (L): CB 42.362 42.362 41.992 0.370 RESID 112 (L): H 7.614 7.614 7.421 0.193 RESID 113 (N): HA 4.618 4.618 4.262 0.356 RESID 113 (N): C 173.883 173.883 173.879 0.004 RESID 113 (N): CA 53.563 53.563 54.484 -0.921 RESID 113 (N): CB 38.145 38.145 38.354 -0.209 N HA C CA CB H RESID 33 (K): 1.892 -0.207 0.573 -0.174 1.038 -0.307 RESID 34 (E): 0.913 -0.252 0.349 0.510 -0.781 0.022 RESID 35 (E): 1.752 -0.225 ----- 0.113 -0.575 -0.287 RESID 36 (K): -2.544 -0.048 -0.282 0.607 1.880 -0.203 RESID 37 (K): ----- 0.136 -1.129 0.081 -0.154 ----- RESID 38 (V): 1.880 0.289 0.532 0.944 0.079 -0.394 RESID 39 (R): 0.667 0.219 -1.195 -1.007 1.870 0.501 RESID 40 (E): -1.064 0.326 1.601 0.193 0.534 -0.016 RESID 41 (L): 0.438 -0.144 2.239 2.356 -0.454 -0.248 RESID 42 (T): -0.392 0.061 -0.328 0.696 -0.731 1.095 RESID 43 (P): ----- 0.066 1.014 0.565 -0.519 ----- RESID 44 (Q): -2.353 -0.078 1.134 0.500 -0.488 -0.241 RESID 45 (E): 1.851 -0.261 -0.210 -0.106 1.462 -0.662 RESID 46 (L): 0.785 -0.174 -0.153 0.543 -0.200 0.725 RESID 47 (E): -0.733 -0.050 0.127 -0.737 -0.124 0.040 RESID 48 (L): 2.911 -0.181 -0.446 0.445 0.278 0.186 RESID 49 (F): -1.451 -0.629 -0.605 1.166 -0.276 0.617 RESID 50 (K): -2.550 -0.530 -0.433 0.620 0.621 -0.009 RESID 51 (R): -2.017 -0.026 1.059 -0.472 -0.005 -0.472 RESID 52 (A): 0.201 -0.534 -0.285 0.830 1.608 0.838 RESID 53 (M): -6.007 0.150 -0.390 -1.408 -1.617 -0.404 RESID 54 (G): 0.951 ----- -0.339 1.354 ----- 0.066 RESID 55 (I): 0.765 0.394 0.720 0.318 -2.292 0.478 RESID 56 (T): 8.137 0.198 0.163 0.998 0.063 1.808 RESID 58 (H): ----- 0.172 0.973 -0.517 0.727 ----- RESID 59 (N): -1.584 0.145 2.794 -0.212 0.543 -0.465 RESID 60 (Y): -0.423 -0.536 0.125 1.314 0.367 0.537 RESID 61 (W): -1.681 0.069 0.551 -0.511 -1.284 0.460 RESID 62 (Q): 3.231 -0.076 1.263 0.050 -0.283 -0.512 RESID 63 (W): 0.630 -0.272 0.788 0.880 0.133 -0.201 RESID 64 (A): 4.348 -0.882 0.027 1.465 -0.565 1.258 RESID 65 (S): -0.874 0.028 0.962 0.272 -0.595 -0.236 RESID 66 (R): 1.499 -0.256 -1.380 0.296 0.855 0.010 RESID 67 (T): -6.874 0.271 -1.306 -1.574 0.738 -0.370 RESID 68 (N): 0.030 0.070 0.189 -0.640 -0.343 -0.098 RESID 69 (N): -1.340 -0.537 -0.602 -0.806 -1.252 0.572 RESID 70 (F): 2.634 -0.772 -1.260 0.885 -1.535 0.081 RESID 71 (K): 4.805 0.235 -0.938 -0.263 -0.854 0.241 RESID 72 (L): 0.965 0.870 0.004 -1.218 2.827 0.114 RESID 73 (L): 2.715 0.135 -1.013 -0.977 0.805 1.023 RESID 74 (T): -6.085 0.781 -1.438 -3.272 0.671 0.559 RESID 75 (D): -1.272 0.517 1.775 -0.495 -0.356 -0.160 RESID 76 (G): -2.405 ----- -1.137 -1.130 ----- 0.446 RESID 77 (E): 4.869 0.028 1.595 4.163 -0.396 1.390 RESID 78 (W): 5.748 0.119 -0.303 2.896 2.833 1.919 RESID 79 (V): 5.246 1.265 -0.131 -0.955 2.929 1.519 RESID 80 (W): -1.122 1.131 -1.128 2.572 2.149 1.858 RESID 81 (V): 0.037 0.034 0.179 0.421 -0.193 -0.251 RESID 82 (E): -0.343 -0.045 -1.182 1.004 0.312 -0.136 RESID 83 (G): 2.548 ----- 1.585 -0.291 ----- 0.409 RESID 84 (Y): -0.812 -0.327 -1.220 1.866 -1.458 0.946 RESID 85 (E): 0.609 -0.950 0.655 1.202 -1.302 0.488 RESID 86 (E): -0.678 -0.249 -0.676 -0.053 0.015 -0.004 RESID 87 (H): 0.764 -0.544 1.995 0.753 2.832 -0.056 RESID 88 (I): 1.105 -2.067 1.073 3.418 -2.345 -0.275 RESID 89 (G): ----- ----- -0.610 0.076 ----- ----- RESID 90 (K): -0.541 -0.116 -0.633 -0.318 0.298 -0.751 RESID 91 (Q): ----- 0.190 -0.585 -0.591 0.751 ----- RESID 92 (L): 4.095 -0.313 -0.981 1.425 1.939 0.232 RESID 93 (P): ----- -0.165 ----- ----- -0.979 ----- RESID 95 (N): ----- 0.009 -0.681 -0.657 -1.130 ----- RESID 96 (Q): 0.526 -0.100 1.228 1.810 3.693 0.218 RESID 97 (A): -2.235 -0.215 1.645 0.702 0.595 0.145 RESID 98 (R): -1.756 -0.239 -1.531 -1.429 -0.545 2.345 RESID 99 (A): -4.804 1.567 1.220 0.625 2.806 -0.899 RESID 100 (W): 1.025 -0.082 -0.575 1.332 -0.456 0.927 RESID 101 (S): 7.509 -1.337 0.146 0.740 -2.548 -0.110 RESID 102 (W): -3.030 0.122 0.718 0.297 -0.852 -0.338 RESID 103 (E): 0.555 -0.213 -0.793 0.578 0.457 -0.380 RESID 104 (F): 1.350 -0.330 1.035 0.655 -1.118 -0.043 RESID 105 (I): 0.066 -0.341 -0.655 0.024 0.267 -0.296 RESID 106 (K): -0.407 -0.106 1.156 0.830 -0.135 1.247 RESID 107 (N): 1.253 0.124 0.436 0.436 -0.034 0.743 RESID 108 (R): 3.086 -0.123 -0.011 0.535 -0.170 0.141 RESID 109 (L): -2.622 -0.139 0.121 -0.449 -0.245 -0.086 RESID 110 (K): -1.750 0.144 -0.837 -1.099 0.604 -0.114 RESID 111 (E): -0.982 -0.001 -0.533 -1.299 0.322 0.128 RESID 112 (L): 3.024 -0.448 -0.119 1.180 0.370 0.193 RESID 113 (N): ----- 0.356 0.004 -0.921 -0.209 ----- DATA CS_STAT_INFO N RMS: 2.821 ppm Count: 72 Average Difference: -0.372 +/- 2.816 ppm DATA CS_STAT_INFO HA RMS: 0.504 ppm Count: 84 Average Difference: 0.037 +/- 0.506 ppm DATA CS_STAT_INFO C RMS: 0.977 ppm Count: 78 Average Difference: -0.081 +/- 0.980 ppm DATA CS_STAT_INFO CA RMS: 1.207 ppm Count: 79 Average Difference: -0.322 +/- 1.170 ppm DATA CS_STAT_INFO CB RMS: 1.258 ppm Count: 76 Average Difference: -0.134 +/- 1.259 ppm DATA CS_STAT_INFO HN RMS: 0.707 ppm Count: 72 Average Difference: -0.240 +/- 0.670 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 32 (E): N 121.770 121.770 123.879 -2.109 RESID 32 (E): HA 4.272 4.272 4.267 0.005 RESID 32 (E): C 176.387 176.387 175.561 0.826 RESID 32 (E): CA 56.858 56.858 57.295 -0.438 RESID 32 (E): CB 30.106 30.106 30.213 -0.107 RESID 32 (E): H 8.340 8.340 8.591 -0.251 RESID 33 (K): N 122.091 122.091 123.117 -1.026 RESID 33 (K): HA 4.345 4.345 4.417 -0.072 RESID 33 (K): C 176.344 176.344 175.798 0.546 RESID 33 (K): CA 56.067 56.067 55.523 0.544 RESID 33 (K): CB 33.203 33.203 34.320 -1.117 RESID 33 (K): H 8.244 8.244 8.320 -0.076 RESID 34 (E): N 122.320 122.320 121.173 1.147 RESID 34 (E): HA 4.339 4.339 4.257 0.082 RESID 34 (E): C 176.279 176.279 176.559 -0.280 RESID 34 (E): CA 56.133 56.133 57.883 -1.750 RESID 34 (E): CB 30.501 30.501 30.007 0.494 RESID 34 (E): H 8.355 8.355 8.630 -0.275 RESID 35 (E): N 122.961 122.961 119.184 3.777 RESID 35 (E): HA 4.347 4.347 4.506 -0.159 RESID 35 (E): CA 56.462 56.462 55.906 0.556 RESID 35 (E): CB 30.435 30.435 31.568 -1.133 RESID 35 (E): H 8.434 8.434 8.221 0.213 RESID 36 (K): N 123.420 123.420 124.321 -0.901 RESID 36 (K): HA 4.397 4.397 4.501 -0.104 RESID 36 (K): C 176.107 176.107 176.429 -0.322 RESID 36 (K): CA 56.528 56.528 55.644 0.884 RESID 36 (K): CB 32.873 32.873 31.298 1.575 RESID 36 (K): H 8.439 8.439 8.536 -0.097 RESID 37 (K): HA 4.493 4.493 4.325 0.168 RESID 37 (K): C 175.632 175.632 176.252 -0.620 RESID 37 (K): CA 56.067 56.067 55.960 0.107 RESID 37 (K): CB 33.269 33.269 33.775 -0.506 RESID 38 (V): N 122.379 122.379 116.975 5.404 RESID 38 (V): HA 4.626 4.626 4.354 0.272 RESID 38 (V): C 175.718 175.718 175.931 -0.213 RESID 38 (V): CA 62.459 62.459 60.750 1.709 RESID 38 (V): CB 33.137 33.137 32.868 0.269 RESID 38 (V): H 8.106 8.106 8.220 -0.114 RESID 39 (R): N 123.328 123.328 121.999 1.329 RESID 39 (R): HA 4.957 4.957 4.547 0.410 RESID 39 (R): C 174.336 174.336 175.451 -1.115 RESID 39 (R): CA 54.090 54.090 54.807 -0.717 RESID 39 (R): CB 33.071 33.071 30.578 2.493 RESID 39 (R): H 9.009 9.009 8.630 0.379 RESID 40 (E): N 118.231 118.231 119.760 -1.529 RESID 40 (E): HA 4.609 4.609 4.488 0.121 RESID 40 (E): C 177.618 177.618 176.086 1.532 RESID 40 (E): CA 56.528 56.528 55.732 0.796 RESID 40 (E): CB 30.633 30.633 30.472 0.161 RESID 40 (E): H 8.379 8.379 8.674 -0.295 RESID 41 (L): N 122.732 122.732 123.772 -1.040 RESID 41 (L): HA 4.504 4.504 4.571 -0.067 RESID 41 (L): C 178.611 178.611 176.444 2.167 RESID 41 (L): CA 56.462 56.462 54.077 2.385 RESID 41 (L): CB 41.509 41.509 39.925 1.584 RESID 41 (L): H 8.146 8.146 8.657 -0.511 RESID 42 (T): N 114.255 114.255 116.059 -1.804 RESID 42 (T): HA 4.666 4.666 4.835 -0.169 RESID 42 (T): C 173.883 173.883 174.266 -0.383 RESID 42 (T): CA 60.086 60.086 59.309 0.777 RESID 42 (T): CB 68.191 68.191 69.073 -0.882 RESID 42 (T): H 9.198 9.198 7.832 1.366 RESID 43 (P): HA 4.284 4.284 4.370 -0.086 RESID 43 (P): C 179.690 179.690 178.319 1.371 RESID 43 (P): CA 65.885 65.885 65.311 0.574 RESID 43 (P): CB 31.556 31.556 31.856 -0.300 RESID 44 (Q): N 116.307 116.307 116.816 -0.509 RESID 44 (Q): HA 4.036 4.036 4.135 -0.099 RESID 44 (Q): C 179.237 179.237 177.772 1.465 RESID 44 (Q): CA 59.559 59.559 58.958 0.601 RESID 44 (Q): CB 27.866 27.866 27.492 0.374 RESID 44 (Q): H 8.256 8.256 8.669 -0.413 RESID 45 (E): N 121.312 121.312 120.941 0.371 RESID 45 (E): HA 3.922 3.922 4.179 -0.257 RESID 45 (E): C 178.827 178.827 179.220 -0.393 RESID 45 (E): CA 59.230 59.230 58.919 0.311 RESID 45 (E): CB 30.567 30.567 29.489 1.078 RESID 45 (E): H 7.883 7.883 7.990 -0.107 RESID 46 (L): N 120.441 120.441 119.762 0.679 RESID 46 (L): HA 4.041 4.041 4.158 -0.117 RESID 46 (L): C 178.567 178.567 178.532 0.035 RESID 46 (L): CA 57.846 57.846 57.233 0.614 RESID 46 (L): CB 41.044 41.044 41.470 -0.426 RESID 46 (L): H 8.649 8.649 7.737 0.912 RESID 47 (E): N 118.750 118.750 120.127 -1.377 RESID 47 (E): HA 3.926 3.926 3.915 0.011 RESID 47 (E): C 179.129 179.129 178.945 0.184 RESID 47 (E): CA 59.493 59.493 60.142 -0.649 RESID 47 (E): CB 29.052 29.052 29.491 -0.438 RESID 47 (E): H 7.795 7.795 7.813 -0.018 RESID 48 (L): N 119.856 119.856 118.398 1.458 RESID 48 (L): HA 4.003 4.003 4.056 -0.053 RESID 48 (L): C 178.136 178.136 178.506 -0.370 RESID 48 (L): CA 58.373 58.373 58.250 0.123 RESID 48 (L): CB 41.703 41.703 41.376 0.327 RESID 48 (L): H 7.723 7.723 7.707 0.016 RESID 49 (F): N 119.456 119.456 120.996 -1.540 RESID 49 (F): HA 3.539 3.539 4.148 -0.609 RESID 49 (F): C 176.128 176.128 176.749 -0.621 RESID 49 (F): CA 62.590 62.590 61.438 1.153 RESID 49 (F): CB 39.331 39.331 39.537 -0.206 RESID 49 (F): H 8.539 8.539 7.529 1.010 RESID 50 (K): N 116.445 116.445 119.315 -2.870 RESID 50 (K): HA 3.260 3.260 3.760 -0.500 RESID 50 (K): C 178.287 178.287 178.724 -0.437 RESID 50 (K): CA 59.955 59.955 59.389 0.566 RESID 50 (K): CB 32.544 32.544 31.979 0.565 RESID 50 (K): H 8.370 8.370 8.425 -0.055 RESID 51 (R): N 117.793 117.793 119.969 -2.176 RESID 51 (R): HA 3.936 3.936 4.023 -0.087 RESID 51 (R): C 179.237 179.237 178.287 0.950 RESID 51 (R): CA 58.637 58.637 58.201 0.436 RESID 51 (R): CB 30.304 30.304 29.869 0.435 RESID 51 (R): H 7.827 7.827 8.454 -0.627 RESID 52 (A): N 121.083 121.083 120.454 0.629 RESID 52 (A): HA 3.553 3.553 4.017 -0.464 RESID 52 (A): C 178.460 178.460 178.313 0.147 RESID 52 (A): CA 54.815 54.815 54.057 0.758 RESID 52 (A): CB 20.420 20.420 18.573 1.847 RESID 52 (A): H 8.445 8.445 7.764 0.681 RESID 53 (M): N 110.557 110.557 115.275 -4.718 RESID 53 (M): HA 4.064 4.064 4.040 0.024 RESID 53 (M): C 176.430 176.430 176.283 0.147 RESID 53 (M): CA 53.168 53.168 54.368 -1.200 RESID 53 (M): CB 30.435 30.435 32.347 -1.912 RESID 53 (M): H 7.357 7.357 7.511 -0.154 RESID 54 (G): N 108.400 108.400 108.449 -0.049 RESID 54 (G): C 174.595 174.595 175.185 -0.590 RESID 54 (G): CA 46.645 46.645 45.423 1.222 RESID 54 (G): H 7.365 7.365 7.250 0.115 RESID 55 (I): N 120.881 120.881 119.848 1.033 RESID 55 (I): HA 4.159 4.159 3.695 0.464 RESID 55 (I): C 175.826 175.826 175.772 0.054 RESID 55 (I): CA 62.459 62.459 61.918 0.541 RESID 55 (I): CB 36.234 36.234 37.657 -1.423 RESID 55 (I): H 7.811 7.811 7.606 0.205 RESID 56 (T): N 124.199 124.199 117.258 6.941 RESID 56 (T): HA 4.931 4.931 4.813 0.118 RESID 56 (T): C 173.451 173.451 173.396 0.055 RESID 56 (T): CA 59.296 59.296 58.531 0.765 RESID 56 (T): CB 70.311 70.311 70.210 0.101 RESID 56 (T): H 9.650 9.650 7.831 1.819 RESID 58 (H): HA 4.630 4.630 4.555 0.075 RESID 58 (H): C 176.776 176.776 176.764 0.012 RESID 58 (H): CA 58.044 58.044 58.485 -0.441 RESID 58 (H): CB 30.963 30.963 29.786 1.177 RESID 59 (N): N 115.116 115.116 116.415 -1.299 RESID 59 (N): HA 5.147 5.147 5.194 -0.047 RESID 59 (N): C 177.574 177.574 174.737 2.837 RESID 59 (N): CA 52.048 52.048 52.535 -0.487 RESID 59 (N): CB 38.935 38.935 38.589 0.346 RESID 59 (N): H 7.727 7.727 8.370 -0.643 RESID 60 (Y): N 121.999 121.999 122.072 -0.073 RESID 60 (Y): HA 3.876 3.876 4.367 -0.491 RESID 60 (Y): C 177.143 177.143 177.159 -0.016 RESID 60 (Y): CA 63.513 63.513 62.479 1.034 RESID 60 (Y): CB 39.067 39.067 38.739 0.328 RESID 60 (Y): H 7.874 7.874 7.423 0.451 RESID 61 (W): N 117.167 117.167 118.349 -1.182 RESID 61 (W): HA 4.468 4.468 4.412 0.056 RESID 61 (W): C 179.086 179.086 178.598 0.488 RESID 61 (W): CA 59.757 59.757 60.970 -1.213 RESID 61 (W): CB 27.866 27.866 29.075 -1.209 RESID 61 (W): H 8.573 8.573 8.399 0.174 RESID 62 (Q): N 122.412 122.412 119.008 3.404 RESID 62 (Q): HA 3.889 3.889 3.965 -0.076 RESID 62 (Q): C 179.301 179.301 178.306 0.995 RESID 62 (Q): CA 58.900 58.900 58.908 -0.008 RESID 62 (Q): CB 28.063 28.063 28.429 -0.366 RESID 62 (Q): H 7.646 7.646 8.171 -0.525 RESID 63 (W): N 120.685 120.685 120.373 0.312 RESID 63 (W): HA 3.967 3.967 4.217 -0.250 RESID 63 (W): C 179.323 179.323 178.061 1.262 RESID 63 (W): CA 61.338 61.338 61.140 0.198 RESID 63 (W): CB 29.447 29.447 29.150 0.297 RESID 63 (W): H 7.803 7.803 8.129 -0.326 RESID 64 (A): N 126.215 126.215 119.752 6.463 RESID 64 (A): HA 3.140 3.140 3.297 -0.157 RESID 64 (A): C 179.625 179.625 179.090 0.535 RESID 64 (A): CA 55.738 55.738 54.383 1.355 RESID 64 (A): CB 17.587 17.587 17.763 -0.176 RESID 64 (A): H 9.405 9.405 7.865 1.540 RESID 65 (S): N 112.913 112.913 113.690 -0.777 RESID 65 (S): HA 4.293 4.293 4.245 0.048 RESID 65 (S): C 177.359 177.359 177.145 0.214 RESID 65 (S): CA 61.207 61.207 61.004 0.203 RESID 65 (S): CB 62.459 62.459 63.027 -0.568 RESID 65 (S): H 7.708 7.708 7.700 0.008 RESID 66 (R): N 119.568 119.568 120.467 -0.899 RESID 66 (R): HA 4.026 4.026 4.073 -0.047 RESID 66 (R): C 176.279 176.279 177.831 -1.552 RESID 66 (R): CA 58.241 58.241 58.409 -0.168 RESID 66 (R): CB 31.424 31.424 29.820 1.604 RESID 66 (R): H 7.569 7.569 7.803 -0.234 RESID 67 (T): N 102.542 102.542 108.613 -6.071 RESID 67 (T): HA 4.628 4.628 4.406 0.222 RESID 67 (T): C 172.933 172.933 174.000 -1.067 RESID 67 (T): CA 59.889 59.889 61.096 -1.207 RESID 67 (T): CB 69.907 69.907 68.665 1.242 RESID 67 (T): H 7.219 7.219 7.749 -0.530 RESID 68 (N): N 119.752 119.752 120.039 -0.287 RESID 68 (N): HA 4.419 4.419 4.227 0.192 RESID 68 (N): C 174.790 174.790 174.557 0.233 RESID 68 (N): CA 53.893 53.893 54.214 -0.321 RESID 68 (N): CB 36.102 36.102 36.867 -0.764 RESID 68 (N): H 7.683 7.683 7.819 -0.136 RESID 69 (N): N 112.265 112.265 114.995 -2.730 RESID 69 (N): HA 3.884 3.884 4.320 -0.436 RESID 69 (N): C 174.120 174.120 174.498 -0.378 RESID 69 (N): CA 54.024 54.024 54.778 -0.754 RESID 69 (N): CB 36.366 36.366 37.789 -1.423 RESID 69 (N): H 9.491 9.491 8.716 0.775 RESID 70 (F): N 113.274 113.274 110.859 2.415 RESID 70 (F): HA 3.230 3.230 3.928 -0.698 RESID 70 (F): C 174.747 174.747 174.391 0.356 RESID 70 (F): CA 60.021 60.021 59.218 0.803 RESID 70 (F): CB 35.114 35.114 36.733 -1.619 RESID 70 (F): H 7.639 7.639 7.388 0.251 RESID 71 (K): N 125.023 125.023 122.600 2.423 RESID 71 (K): HA 4.611 4.611 4.597 0.014 RESID 71 (K): C 174.401 174.401 174.178 0.223 RESID 71 (K): CA 55.079 55.079 55.155 -0.076 RESID 71 (K): CB 29.974 29.974 32.225 -2.251 RESID 71 (K): H 8.106 8.106 8.120 -0.014 RESID 72 (L): N 121.587 121.587 124.629 -3.042 RESID 72 (L): HA 5.015 5.015 4.330 0.685 RESID 72 (L): C 176.107 176.107 175.357 0.750 RESID 72 (L): CA 52.707 52.707 54.009 -1.302 RESID 72 (L): CB 45.195 45.195 44.597 0.598 RESID 72 (L): H 7.281 7.281 7.665 -0.384 RESID 73 (L): N 123.878 123.878 120.705 3.173 RESID 73 (L): HA 4.683 4.683 4.600 0.083 RESID 73 (L): C 174.574 174.574 175.556 -0.982 RESID 73 (L): CA 52.707 52.707 54.147 -1.440 RESID 73 (L): CB 45.459 45.459 45.191 0.268 RESID 73 (L): H 8.790 8.790 7.814 0.976 RESID 74 (T): N 108.774 108.774 114.830 -6.056 RESID 74 (T): HA 5.283 5.283 4.544 0.739 RESID 74 (T): C 170.710 170.710 172.532 -1.822 RESID 74 (T): CA 58.769 58.769 61.505 -2.736 RESID 74 (T): CB 72.079 72.079 70.897 1.182 RESID 74 (T): H 8.798 8.798 8.194 0.604 RESID 75 (D): N 123.878 123.878 124.179 -0.301 RESID 75 (D): HA 5.542 5.542 4.908 0.634 RESID 75 (D): C 178.330 178.330 176.937 1.393 RESID 75 (D): CA 52.707 52.707 53.771 -1.064 RESID 75 (D): CB 42.297 42.297 42.195 0.102 RESID 75 (D): H 8.368 8.368 8.600 -0.232 RESID 76 (G): N 109.407 109.407 111.229 -1.822 RESID 76 (G): C 173.430 173.430 174.463 -1.033 RESID 76 (G): CA 45.393 45.393 46.490 -1.097 RESID 76 (G): H 9.217 9.217 8.833 0.384 RESID 77 (E): N 122.228 122.228 117.407 4.821 RESID 77 (E): HA 4.896 4.896 4.849 0.047 RESID 77 (E): C 176.668 176.668 175.030 1.638 RESID 77 (E): CA 58.505 58.505 54.455 4.050 RESID 77 (E): CB 32.610 32.610 33.229 -0.619 RESID 77 (E): H 9.393 9.393 8.027 1.366 RESID 78 (W): N 124.818 124.818 118.354 6.464 RESID 78 (W): HA 5.032 5.032 4.864 0.168 RESID 78 (W): C 175.545 175.545 175.864 -0.319 RESID 78 (W): CA 57.714 57.714 54.847 2.867 RESID 78 (W): CB 32.544 32.544 29.727 2.817 RESID 78 (W): H 10.541 10.541 8.635 1.906 RESID 79 (V): N 125.756 125.756 120.191 5.565 RESID 79 (V): HA 5.248 5.248 3.929 1.319 RESID 79 (V): C 174.747 174.747 174.826 -0.079 RESID 79 (V): CA 60.765 60.765 62.055 -1.290 RESID 79 (V): CB 34.455 34.455 31.749 2.706 RESID 79 (V): H 9.838 9.838 8.170 1.668 RESID 80 (W): N 124.199 124.199 125.372 -1.173 RESID 80 (W): HA 5.679 5.679 4.596 1.083 RESID 80 (W): C 173.235 173.235 174.476 -1.241 RESID 80 (W): CA 57.055 57.055 54.564 2.491 RESID 80 (W): CB 32.478 32.478 30.524 1.954 RESID 80 (W): H 9.172 9.172 7.242 1.930 RESID 81 (V): N 120.547 120.547 120.272 0.275 RESID 81 (V): HA 4.208 4.208 4.133 0.075 RESID 81 (V): C 176.107 176.107 176.047 0.060 RESID 81 (V): CA 61.536 61.536 61.755 -0.219 RESID 81 (V): CB 32.544 32.544 32.324 0.220 RESID 81 (V): H 8.228 8.228 8.205 0.023 RESID 82 (E): N 129.330 129.330 129.862 -0.532 RESID 82 (E): HA 4.071 4.071 4.118 -0.047 RESID 82 (E): C 176.128 176.128 177.483 -1.355 RESID 82 (E): CA 59.559 59.559 58.531 1.028 RESID 82 (E): CB 30.304 30.304 30.104 0.200 RESID 82 (E): H 8.592 8.592 8.053 0.539 RESID 83 (G): N 115.738 115.738 113.627 2.111 RESID 83 (G): C 176.236 176.236 174.676 1.560 RESID 83 (G): CA 45.195 45.195 45.411 -0.216 RESID 83 (G): H 9.123 9.123 8.621 0.502 RESID 84 (Y): N 120.121 120.121 120.613 -0.492 RESID 84 (Y): HA 4.389 4.389 4.583 -0.194 RESID 84 (Y): C 175.329 175.329 176.533 -1.204 RESID 84 (Y): CA 58.241 58.241 56.409 1.832 RESID 84 (Y): CB 36.234 36.234 37.582 -1.348 RESID 84 (Y): H 8.829 8.829 7.848 0.981 RESID 85 (E): N 121.404 121.404 121.665 -0.261 RESID 85 (E): HA 2.983 2.983 3.704 -0.721 RESID 85 (E): C 178.848 178.848 178.288 0.560 RESID 85 (E): CA 60.416 60.416 59.359 1.056 RESID 85 (E): CB 27.536 27.536 28.582 -1.046 RESID 85 (E): H 9.141 9.141 8.397 0.744 RESID 86 (E): N 118.114 118.114 119.879 -1.765 RESID 86 (E): HA 3.927 3.927 4.127 -0.200 RESID 86 (E): C 176.776 176.776 177.746 -0.970 RESID 86 (E): CA 57.978 57.978 58.323 -0.345 RESID 86 (E): CB 29.249 29.249 29.240 0.009 RESID 86 (E): H 8.604 8.604 8.518 0.086 RESID 87 (H): N 117.252 117.252 115.973 1.279 RESID 87 (H): HA 4.125 4.125 4.365 -0.240 RESID 87 (H): C 176.517 176.517 175.779 0.738 RESID 87 (H): CA 56.924 56.924 56.879 0.045 RESID 87 (H): CB 32.742 32.742 30.433 2.309 RESID 87 (H): H 8.084 8.084 7.914 0.170 RESID 88 (I): N 120.900 120.900 119.344 1.556 RESID 88 (I): HA 2.302 2.302 4.048 -1.746 RESID 88 (I): C 176.560 176.560 176.876 -0.316 RESID 88 (I): CA 64.040 64.040 63.029 1.011 RESID 88 (I): CB 37.222 37.222 38.294 -1.072 RESID 88 (I): H 7.186 7.186 7.370 -0.184 RESID 89 (G): C 173.646 173.646 173.890 -0.244 RESID 89 (G): CA 45.261 45.261 45.099 0.162 RESID 90 (K): N 119.499 119.499 120.298 -0.799 RESID 90 (K): HA 4.373 4.373 4.585 -0.212 RESID 90 (K): C 175.567 175.567 175.704 -0.137 RESID 90 (K): CA 54.815 54.815 54.971 -0.156 RESID 90 (K): CB 33.730 33.730 34.517 -0.787 RESID 90 (K): H 7.124 7.124 7.800 -0.676 RESID 91 (Q): HA 4.465 4.465 4.518 -0.053 RESID 91 (Q): C 174.876 174.876 175.411 -0.535 RESID 91 (Q): CA 55.210 55.210 55.532 -0.322 RESID 91 (Q): CB 27.997 27.997 27.369 0.628 RESID 92 (L): N 126.490 126.490 122.197 4.293 RESID 92 (L): HA 4.649 4.649 4.956 -0.307 RESID 92 (L): C 174.315 174.315 175.515 -1.200 RESID 92 (L): CA 52.443 52.443 51.724 0.719 RESID 92 (L): CB 43.087 43.087 41.338 1.749 RESID 92 (L): H 8.003 8.003 7.938 0.065 RESID 93 (P): HA 4.343 4.343 4.472 -0.129 RESID 93 (P): CB 31.556 31.556 32.673 -1.117 RESID 95 (N): HA 4.501 4.501 4.467 0.034 RESID 95 (N): C 175.480 175.480 175.994 -0.514 RESID 95 (N): CA 54.749 54.749 55.465 -0.716 RESID 95 (N): CB 37.156 37.156 38.223 -1.067 RESID 96 (Q): N 117.102 117.102 116.182 0.920 RESID 96 (Q): HA 4.358 4.358 4.437 -0.079 RESID 96 (Q): C 175.891 175.891 174.321 1.570 RESID 96 (Q): CA 55.738 55.738 54.406 1.332 RESID 96 (Q): CB 31.819 31.819 28.434 3.385 RESID 96 (Q): H 7.712 7.712 7.547 0.165 RESID 97 (A): N 121.724 121.724 124.283 -2.559 RESID 97 (A): HA 3.979 3.979 4.194 -0.215 RESID 97 (A): C 178.481 178.481 176.708 1.773 RESID 97 (A): CA 53.563 53.563 52.884 0.679 RESID 97 (A): CB 19.827 19.827 19.586 0.241 RESID 97 (A): H 7.499 7.499 7.644 -0.145 RESID 98 (R): N 123.817 123.817 122.338 1.479 RESID 98 (R): HA 3.964 3.964 4.126 -0.162 RESID 98 (R): C 172.199 172.199 173.762 -1.563 RESID 98 (R): CA 53.959 53.959 54.998 -1.040 RESID 98 (R): CB 30.040 30.040 31.015 -0.975 RESID 98 (R): H 10.810 10.810 8.563 2.247 RESID 99 (A): N 115.496 115.496 119.962 -4.466 RESID 99 (A): HA 5.074 5.074 3.623 1.451 RESID 99 (A): C 175.740 175.740 174.605 1.135 RESID 99 (A): CA 51.586 51.586 50.967 0.619 RESID 99 (A): CB 23.780 23.780 20.440 3.340 RESID 99 (A): H 6.200 6.200 7.110 -0.910 RESID 100 (W): N 120.396 120.396 118.606 1.790 RESID 100 (W): HA 4.999 4.999 5.161 -0.162 RESID 100 (W): C 174.358 174.358 174.394 -0.036 RESID 100 (W): CA 57.385 57.385 55.916 1.469 RESID 100 (W): CB 33.071 33.071 33.413 -0.342 RESID 100 (W): H 9.944 9.944 8.891 1.053 RESID 101 (S): N 121.404 121.404 113.523 7.881 RESID 101 (S): HA 3.720 3.720 5.174 -1.454 RESID 101 (S): C 175.653 175.653 175.793 -0.140 RESID 101 (S): CA 57.319 57.319 56.529 0.790 RESID 101 (S): CB 62.913 62.913 65.280 -2.367 RESID 101 (S): H 8.584 8.584 8.771 -0.187 RESID 102 (W): N 121.358 121.358 125.367 -4.009 RESID 102 (W): HA 4.569 4.569 4.371 0.198 RESID 102 (W): C 178.891 178.891 178.149 0.742 RESID 102 (W): CA 61.207 61.207 61.123 0.084 RESID 102 (W): CB 28.854 28.854 29.597 -0.743 RESID 102 (W): H 8.796 8.796 9.231 -0.435 RESID 103 (E): N 119.671 119.671 119.464 0.207 RESID 103 (E): HA 4.052 4.052 4.236 -0.184 RESID 103 (E): C 177.747 177.747 178.464 -0.717 RESID 103 (E): CA 59.691 59.691 59.314 0.377 RESID 103 (E): CB 29.645 29.645 28.733 0.912 RESID 103 (E): H 8.363 8.363 8.843 -0.480 RESID 104 (F): N 121.862 121.862 120.408 1.454 RESID 104 (F): HA 4.203 4.203 4.491 -0.288 RESID 104 (F): C 177.855 177.855 177.256 0.599 RESID 104 (F): CA 61.338 61.338 60.938 0.400 RESID 104 (F): CB 39.199 39.199 39.907 -0.708 RESID 104 (F): H 8.178 8.178 8.075 0.103 RESID 105 (I): N 120.351 120.351 120.103 0.248 RESID 105 (I): HA 3.049 3.049 3.337 -0.288 RESID 105 (I): C 177.272 177.272 178.018 -0.746 RESID 105 (I): CA 65.557 65.557 65.616 -0.059 RESID 105 (I): CB 37.947 37.947 37.685 0.262 RESID 105 (I): H 8.084 8.084 8.440 -0.356 RESID 106 (K): N 117.443 117.443 118.426 -0.983 RESID 106 (K): HA 3.891 3.891 3.982 -0.091 RESID 106 (K): C 179.863 179.863 178.758 1.105 RESID 106 (K): CA 60.218 60.218 59.519 0.699 RESID 106 (K): CB 31.951 31.951 32.189 -0.238 RESID 106 (K): H 8.928 8.928 8.023 0.905 RESID 107 (N): N 119.372 119.372 117.890 1.482 RESID 107 (N): HA 4.476 4.476 4.398 0.078 RESID 107 (N): C 177.769 177.769 177.606 0.163 RESID 107 (N): CA 56.067 56.067 55.676 0.391 RESID 107 (N): CB 37.947 37.947 38.278 -0.331 RESID 107 (N): H 8.303 8.303 7.696 0.607 RESID 108 (R): N 121.312 121.312 118.620 2.692 RESID 108 (R): HA 3.883 3.883 3.940 -0.057 RESID 108 (R): C 178.567 178.567 178.935 -0.368 RESID 108 (R): CA 58.439 58.439 58.019 0.420 RESID 108 (R): CB 29.381 29.381 29.522 -0.141 RESID 108 (R): H 7.851 7.851 7.758 0.093 RESID 109 (L): N 117.390 117.390 119.955 -2.565 RESID 109 (L): HA 3.893 3.893 4.037 -0.144 RESID 109 (L): C 178.870 178.870 178.643 0.227 RESID 109 (L): CA 57.385 57.385 57.488 -0.103 RESID 109 (L): CB 41.439 41.439 41.295 0.144 RESID 109 (L): H 7.625 7.625 7.495 0.130 RESID 110 (K): N 118.093 118.093 119.000 -0.907 RESID 110 (K): HA 4.097 4.097 4.011 0.086 RESID 110 (K): C 178.913 178.913 179.486 -0.573 RESID 110 (K): CA 58.505 58.505 58.656 -0.151 RESID 110 (K): CB 32.412 32.412 31.261 1.151 RESID 110 (K): H 7.481 7.481 7.608 -0.127 RESID 111 (E): N 118.819 118.819 119.014 -0.195 RESID 111 (E): HA 4.073 4.073 4.142 -0.069 RESID 111 (E): C 177.510 177.510 177.647 -0.137 RESID 111 (E): CA 57.846 57.846 58.688 -0.842 RESID 111 (E): CB 29.842 29.842 29.499 0.343 RESID 111 (E): H 7.855 7.855 7.606 0.249 RESID 112 (L): N 118.312 118.312 112.993 5.319 RESID 112 (L): HA 4.240 4.240 4.756 -0.516 RESID 112 (L): C 176.733 176.733 176.021 0.712 RESID 112 (L): CA 55.210 55.210 53.170 2.040 RESID 112 (L): CB 42.362 42.362 42.056 0.306 RESID 112 (L): H 7.614 7.614 7.459 0.155 RESID 113 (N): HA 4.618 4.618 4.650 -0.032 RESID 113 (N): C 173.883 173.883 175.118 -1.235 RESID 113 (N): CA 53.563 53.563 52.809 0.754 RESID 113 (N): CB 38.145 38.145 37.705 0.440 N HA C CA CB H RESID 33 (K): -1.026 -0.072 0.546 0.544 -1.117 -0.076 RESID 34 (E): 1.147 0.082 -0.280 -1.750 0.494 -0.275 RESID 35 (E): 3.777 -0.159 ----- 0.556 -1.133 0.213 RESID 36 (K): -0.901 -0.104 -0.322 0.884 1.575 -0.097 RESID 37 (K): ----- 0.168 -0.620 0.107 -0.506 ----- RESID 38 (V): 5.404 0.272 -0.213 1.709 0.269 -0.114 RESID 39 (R): 1.329 0.410 -1.115 -0.717 2.493 0.379 RESID 40 (E): -1.529 0.121 1.532 0.796 0.161 -0.295 RESID 41 (L): -1.040 -0.067 2.167 2.385 1.584 -0.511 RESID 42 (T): -1.804 -0.169 -0.383 0.777 -0.882 1.366 RESID 43 (P): ----- -0.086 1.371 0.574 -0.300 ----- RESID 44 (Q): -0.509 -0.099 1.465 0.601 0.374 -0.413 RESID 45 (E): 0.371 -0.257 -0.393 0.311 1.078 -0.107 RESID 46 (L): 0.679 -0.117 0.035 0.614 -0.426 0.912 RESID 47 (E): -1.377 0.011 0.184 -0.649 -0.438 -0.018 RESID 48 (L): 1.458 -0.053 -0.370 0.123 0.327 0.016 RESID 49 (F): -1.540 -0.609 -0.621 1.153 -0.206 1.010 RESID 50 (K): -2.870 -0.500 -0.437 0.566 0.565 -0.055 RESID 51 (R): -2.176 -0.087 0.950 0.436 0.435 -0.627 RESID 52 (A): 0.629 -0.464 0.147 0.758 1.847 0.681 RESID 53 (M): -4.718 0.024 0.147 -1.200 -1.912 -0.154 RESID 54 (G): -0.049 ----- -0.590 1.222 ----- 0.115 RESID 55 (I): 1.033 0.464 0.054 0.541 -1.423 0.205 RESID 56 (T): 6.941 0.118 0.055 0.765 0.101 1.819 RESID 58 (H): ----- 0.075 0.012 -0.441 1.177 ----- RESID 59 (N): -1.299 -0.047 2.837 -0.487 0.346 -0.643 RESID 60 (Y): -0.073 -0.491 -0.016 1.034 0.328 0.451 RESID 61 (W): -1.182 0.056 0.488 -1.213 -1.209 0.174 RESID 62 (Q): 3.404 -0.076 0.995 -0.008 -0.366 -0.525 RESID 63 (W): 0.312 -0.250 1.262 0.198 0.297 -0.326 RESID 64 (A): 6.463 -0.157 0.535 1.355 -0.176 1.540 RESID 65 (S): -0.777 0.048 0.214 0.203 -0.568 0.008 RESID 66 (R): -0.899 -0.047 -1.552 -0.168 1.604 -0.234 RESID 67 (T): -6.071 0.222 -1.067 -1.207 1.242 -0.530 RESID 68 (N): -0.287 0.192 0.233 -0.321 -0.764 -0.136 RESID 69 (N): -2.730 -0.436 -0.378 -0.754 -1.423 0.775 RESID 70 (F): 2.415 -0.698 0.356 0.803 -1.619 0.251 RESID 71 (K): 2.423 0.014 0.223 -0.076 -2.251 -0.014 RESID 72 (L): -3.042 0.685 0.750 -1.302 0.598 -0.384 RESID 73 (L): 3.173 0.083 -0.982 -1.440 0.268 0.976 RESID 74 (T): -6.056 0.739 -1.822 -2.736 1.182 0.604 RESID 75 (D): -0.301 0.634 1.393 -1.064 0.102 -0.232 RESID 76 (G): -1.822 ----- -1.033 -1.097 ----- 0.384 RESID 77 (E): 4.821 0.047 1.638 4.050 -0.619 1.366 RESID 78 (W): 6.464 0.168 -0.319 2.867 2.817 1.906 RESID 79 (V): 5.565 1.319 -0.079 -1.290 2.706 1.668 RESID 80 (W): -1.173 1.083 -1.241 2.491 1.954 1.930 RESID 81 (V): 0.275 0.075 0.060 -0.219 0.220 0.023 RESID 82 (E): -0.532 -0.047 -1.355 1.028 0.200 0.539 RESID 83 (G): 2.111 ----- 1.560 -0.216 ----- 0.502 RESID 84 (Y): -0.492 -0.194 -1.204 1.832 -1.348 0.981 RESID 85 (E): -0.261 -0.721 0.560 1.056 -1.046 0.744 RESID 86 (E): -1.765 -0.200 -0.970 -0.345 0.009 0.086 RESID 87 (H): 1.279 -0.240 0.738 0.045 2.309 0.170 RESID 88 (I): 1.556 -1.746 -0.316 1.011 -1.072 -0.184 RESID 89 (G): ----- ----- -0.244 0.162 ----- ----- RESID 90 (K): -0.799 -0.212 -0.137 -0.156 -0.787 -0.676 RESID 91 (Q): ----- -0.053 -0.535 -0.322 0.628 ----- RESID 92 (L): 4.293 -0.307 -1.200 0.719 1.749 0.065 RESID 93 (P): ----- -0.129 ----- ----- -1.117 ----- RESID 95 (N): ----- 0.034 -0.514 -0.716 -1.067 ----- RESID 96 (Q): 0.920 -0.079 1.570 1.332 3.385 0.165 RESID 97 (A): -2.559 -0.215 1.773 0.679 0.241 -0.145 RESID 98 (R): 1.479 -0.162 -1.563 -1.040 -0.975 2.247 RESID 99 (A): -4.466 1.451 1.135 0.619 3.340 -0.910 RESID 100 (W): 1.790 -0.162 -0.036 1.469 -0.342 1.053 RESID 101 (S): 7.881 -1.454 -0.140 0.790 -2.367 -0.187 RESID 102 (W): -4.009 0.198 0.742 0.084 -0.743 -0.435 RESID 103 (E): 0.207 -0.184 -0.717 0.377 0.912 -0.480 RESID 104 (F): 1.454 -0.288 0.599 0.400 -0.708 0.103 RESID 105 (I): 0.248 -0.288 -0.746 -0.059 0.262 -0.356 RESID 106 (K): -0.983 -0.091 1.105 0.699 -0.238 0.905 RESID 107 (N): 1.482 0.078 0.163 0.391 -0.331 0.607 RESID 108 (R): 2.692 -0.057 -0.368 0.420 -0.141 0.093 RESID 109 (L): -2.565 -0.144 0.227 -0.103 0.144 0.130 RESID 110 (K): -0.907 0.086 -0.573 -0.151 1.151 -0.127 RESID 111 (E): -0.195 -0.069 -0.137 -0.842 0.343 0.249 RESID 112 (L): 5.319 -0.516 0.712 2.040 0.306 0.155 RESID 113 (N): ----- -0.032 -1.235 0.754 0.440 ----- DATA CS_STAT_INFO N RMS: 2.918 ppm Count: 72 Average Difference: -0.332 +/- 2.920 ppm DATA CS_STAT_INFO HA RMS: 0.457 ppm Count: 84 Average Difference: 0.020 +/- 0.460 ppm DATA CS_STAT_INFO C RMS: 0.936 ppm Count: 78 Average Difference: -0.071 +/- 0.940 ppm DATA CS_STAT_INFO CA RMS: 1.112 ppm Count: 79 Average Difference: -0.276 +/- 1.084 ppm DATA CS_STAT_INFO CB RMS: 1.231 ppm Count: 76 Average Difference: -0.156 +/- 1.229 ppm DATA CS_STAT_INFO HN RMS: 0.731 ppm Count: 72 Average Difference: -0.251 +/- 0.691 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 32 (E): N 121.770 121.770 124.025 -2.255 RESID 32 (E): HA 4.272 4.272 4.465 -0.193 RESID 32 (E): C 176.387 176.387 175.830 0.557 RESID 32 (E): CA 56.858 56.858 55.818 1.040 RESID 32 (E): CB 30.106 30.106 31.072 -0.966 RESID 32 (E): H 8.340 8.340 8.477 -0.137 RESID 33 (K): N 122.091 122.091 123.940 -1.849 RESID 33 (K): HA 4.345 4.345 4.263 0.082 RESID 33 (K): C 176.344 176.344 176.269 0.075 RESID 33 (K): CA 56.067 56.067 57.023 -0.956 RESID 33 (K): CB 33.203 33.203 32.778 0.425 RESID 33 (K): H 8.244 8.244 8.523 -0.279 RESID 34 (E): N 122.320 122.320 124.082 -1.762 RESID 34 (E): HA 4.339 4.339 4.362 -0.023 RESID 34 (E): C 176.279 176.279 175.677 0.602 RESID 34 (E): CA 56.133 56.133 56.579 -0.446 RESID 34 (E): CB 30.501 30.501 30.779 -0.278 RESID 34 (E): H 8.355 8.355 8.725 -0.370 RESID 35 (E): N 122.961 122.961 119.558 3.403 RESID 35 (E): HA 4.347 4.347 4.634 -0.287 RESID 35 (E): CA 56.462 56.462 56.082 0.380 RESID 35 (E): CB 30.435 30.435 31.659 -1.224 RESID 35 (E): H 8.434 8.434 8.554 -0.120 RESID 36 (K): N 123.420 123.420 122.690 0.730 RESID 36 (K): HA 4.397 4.397 4.579 -0.182 RESID 36 (K): C 176.107 176.107 176.301 -0.194 RESID 36 (K): CA 56.528 56.528 55.763 0.765 RESID 36 (K): CB 32.873 32.873 32.239 0.634 RESID 36 (K): H 8.439 8.439 8.546 -0.107 RESID 37 (K): HA 4.493 4.493 4.258 0.235 RESID 37 (K): C 175.632 175.632 176.777 -1.145 RESID 37 (K): CA 56.067 56.067 55.927 0.140 RESID 37 (K): CB 33.269 33.269 33.365 -0.096 RESID 38 (V): N 122.379 122.379 116.118 6.261 RESID 38 (V): HA 4.626 4.626 4.163 0.463 RESID 38 (V): C 175.718 175.718 176.134 -0.416 RESID 38 (V): CA 62.459 62.459 62.738 -0.279 RESID 38 (V): CB 33.137 33.137 32.141 0.996 RESID 38 (V): H 8.106 8.106 8.295 -0.189 RESID 39 (R): N 123.328 123.328 122.240 1.088 RESID 39 (R): HA 4.957 4.957 4.558 0.399 RESID 39 (R): C 174.336 174.336 176.018 -1.682 RESID 39 (R): CA 54.090 54.090 54.778 -0.688 RESID 39 (R): CB 33.071 33.071 30.580 2.491 RESID 39 (R): H 9.009 9.009 8.667 0.342 RESID 40 (E): N 118.231 118.231 118.973 -0.742 RESID 40 (E): HA 4.609 4.609 4.417 0.192 RESID 40 (E): C 177.618 177.618 176.381 1.237 RESID 40 (E): CA 56.528 56.528 55.882 0.646 RESID 40 (E): CB 30.633 30.633 30.209 0.424 RESID 40 (E): H 8.379 8.379 8.399 -0.020 RESID 41 (L): N 122.732 122.732 122.246 0.486 RESID 41 (L): HA 4.504 4.504 4.676 -0.172 RESID 41 (L): C 178.611 178.611 176.406 2.205 RESID 41 (L): CA 56.462 56.462 53.986 2.476 RESID 41 (L): CB 41.509 41.509 40.896 0.613 RESID 41 (L): H 8.146 8.146 8.443 -0.297 RESID 42 (T): N 114.255 114.255 116.930 -2.675 RESID 42 (T): HA 4.666 4.666 4.805 -0.139 RESID 42 (T): C 173.883 173.883 174.017 -0.134 RESID 42 (T): CA 60.086 60.086 59.184 0.902 RESID 42 (T): CB 68.191 68.191 69.371 -1.180 RESID 42 (T): H 9.198 9.198 8.098 1.100 RESID 43 (P): HA 4.284 4.284 4.354 -0.070 RESID 43 (P): C 179.690 179.690 178.812 0.878 RESID 43 (P): CA 65.885 65.885 65.442 0.443 RESID 43 (P): CB 31.556 31.556 32.258 -0.702 RESID 44 (Q): N 116.307 116.307 118.831 -2.524 RESID 44 (Q): HA 4.036 4.036 4.260 -0.224 RESID 44 (Q): C 179.237 179.237 178.098 1.139 RESID 44 (Q): CA 59.559 59.559 59.187 0.372 RESID 44 (Q): CB 27.866 27.866 28.237 -0.371 RESID 44 (Q): H 8.256 8.256 8.571 -0.315 RESID 45 (E): N 121.312 121.312 118.798 2.514 RESID 45 (E): HA 3.922 3.922 4.180 -0.258 RESID 45 (E): C 178.827 178.827 179.211 -0.384 RESID 45 (E): CA 59.230 59.230 59.293 -0.063 RESID 45 (E): CB 30.567 30.567 29.254 1.313 RESID 45 (E): H 7.883 7.883 8.645 -0.762 RESID 46 (L): N 120.441 120.441 119.160 1.281 RESID 46 (L): HA 4.041 4.041 4.088 -0.047 RESID 46 (L): C 178.567 178.567 179.045 -0.478 RESID 46 (L): CA 57.846 57.846 57.391 0.455 RESID 46 (L): CB 41.044 41.044 41.941 -0.897 RESID 46 (L): H 8.649 8.649 7.944 0.705 RESID 47 (E): N 118.750 118.750 120.261 -1.511 RESID 47 (E): HA 3.926 3.926 3.991 -0.065 RESID 47 (E): C 179.129 179.129 179.045 0.084 RESID 47 (E): CA 59.493 59.493 59.907 -0.414 RESID 47 (E): CB 29.052 29.052 29.609 -0.557 RESID 47 (E): H 7.795 7.795 7.834 -0.039 RESID 48 (L): N 119.856 119.856 118.982 0.874 RESID 48 (L): HA 4.003 4.003 4.091 -0.088 RESID 48 (L): C 178.136 178.136 178.426 -0.290 RESID 48 (L): CA 58.373 58.373 58.477 -0.104 RESID 48 (L): CB 41.703 41.703 41.533 0.170 RESID 48 (L): H 7.723 7.723 7.909 -0.186 RESID 49 (F): N 119.456 119.456 120.589 -1.133 RESID 49 (F): HA 3.539 3.539 4.114 -0.575 RESID 49 (F): C 176.128 176.128 176.634 -0.506 RESID 49 (F): CA 62.590 62.590 61.293 1.297 RESID 49 (F): CB 39.331 39.331 39.364 -0.033 RESID 49 (F): H 8.539 8.539 7.360 1.179 RESID 50 (K): N 116.445 116.445 119.033 -2.588 RESID 50 (K): HA 3.260 3.260 3.742 -0.482 RESID 50 (K): C 178.287 178.287 178.680 -0.393 RESID 50 (K): CA 59.955 59.955 59.255 0.700 RESID 50 (K): CB 32.544 32.544 31.988 0.556 RESID 50 (K): H 8.370 8.370 7.688 0.682 RESID 51 (R): N 117.793 117.793 119.804 -2.011 RESID 51 (R): HA 3.936 3.936 3.996 -0.060 RESID 51 (R): C 179.237 179.237 178.170 1.067 RESID 51 (R): CA 58.637 58.637 58.249 0.388 RESID 51 (R): CB 30.304 30.304 29.853 0.451 RESID 51 (R): H 7.827 7.827 8.419 -0.592 RESID 52 (A): N 121.083 121.083 120.829 0.254 RESID 52 (A): HA 3.553 3.553 4.095 -0.542 RESID 52 (A): C 178.460 178.460 178.479 -0.019 RESID 52 (A): CA 54.815 54.815 54.041 0.774 RESID 52 (A): CB 20.420 20.420 18.784 1.636 RESID 52 (A): H 8.445 8.445 7.565 0.880 RESID 53 (M): N 110.557 110.557 116.692 -6.135 RESID 53 (M): HA 4.064 4.064 3.965 0.099 RESID 53 (M): C 176.430 176.430 176.475 -0.045 RESID 53 (M): CA 53.168 53.168 54.302 -1.134 RESID 53 (M): CB 30.435 30.435 32.362 -1.927 RESID 53 (M): H 7.357 7.357 7.768 -0.411 RESID 54 (G): N 108.400 108.400 106.809 1.591 RESID 54 (G): C 174.595 174.595 174.487 0.108 RESID 54 (G): CA 46.645 46.645 45.216 1.429 RESID 54 (G): H 7.365 7.365 7.380 -0.015 RESID 55 (I): N 120.881 120.881 120.836 0.045 RESID 55 (I): HA 4.159 4.159 3.593 0.566 RESID 55 (I): C 175.826 175.826 175.592 0.234 RESID 55 (I): CA 62.459 62.459 62.069 0.390 RESID 55 (I): CB 36.234 36.234 37.682 -1.448 RESID 55 (I): H 7.811 7.811 7.284 0.527 RESID 56 (T): N 124.199 124.199 119.572 4.627 RESID 56 (T): HA 4.931 4.931 4.704 0.227 RESID 56 (T): C 173.451 173.451 174.135 -0.684 RESID 56 (T): CA 59.296 59.296 58.664 0.632 RESID 56 (T): CB 70.311 70.311 69.238 1.073 RESID 56 (T): H 9.650 9.650 7.906 1.744 RESID 58 (H): HA 4.630 4.630 4.481 0.149 RESID 58 (H): C 176.776 176.776 176.194 0.582 RESID 58 (H): CA 58.044 58.044 59.391 -1.347 RESID 58 (H): CB 30.963 30.963 29.790 1.173 RESID 59 (N): N 115.116 115.116 116.682 -1.566 RESID 59 (N): HA 5.147 5.147 4.739 0.407 RESID 59 (N): C 177.574 177.574 174.803 2.771 RESID 59 (N): CA 52.048 52.048 52.378 -0.330 RESID 59 (N): CB 38.935 38.935 38.346 0.589 RESID 59 (N): H 7.727 7.727 8.000 -0.273 RESID 60 (Y): N 121.999 121.999 122.220 -0.221 RESID 60 (Y): HA 3.876 3.876 4.371 -0.495 RESID 60 (Y): C 177.143 177.143 177.359 -0.216 RESID 60 (Y): CA 63.513 63.513 61.991 1.522 RESID 60 (Y): CB 39.067 39.067 39.295 -0.228 RESID 60 (Y): H 7.874 7.874 7.594 0.280 RESID 61 (W): N 117.167 117.167 117.960 -0.793 RESID 61 (W): HA 4.468 4.468 4.511 -0.043 RESID 61 (W): C 179.086 179.086 177.852 1.234 RESID 61 (W): CA 59.757 59.757 59.729 0.028 RESID 61 (W): CB 27.866 27.866 28.650 -0.784 RESID 61 (W): H 8.573 8.573 8.257 0.316 RESID 62 (Q): N 122.412 122.412 120.858 1.554 RESID 62 (Q): HA 3.889 3.889 3.713 0.176 RESID 62 (Q): C 179.301 179.301 177.720 1.581 RESID 62 (Q): CA 58.900 58.900 58.005 0.895 RESID 62 (Q): CB 28.063 28.063 27.838 0.225 RESID 62 (Q): H 7.646 7.646 6.766 0.880 RESID 63 (W): N 120.685 120.685 120.410 0.275 RESID 63 (W): HA 3.967 3.967 4.115 -0.148 RESID 63 (W): C 179.323 179.323 178.099 1.224 RESID 63 (W): CA 61.338 61.338 60.898 0.440 RESID 63 (W): CB 29.447 29.447 29.143 0.304 RESID 63 (W): H 7.803 7.803 8.090 -0.287 RESID 64 (A): N 126.215 126.215 121.994 4.221 RESID 64 (A): HA 3.140 3.140 3.581 -0.441 RESID 64 (A): C 179.625 179.625 179.400 0.225 RESID 64 (A): CA 55.738 55.738 55.206 0.532 RESID 64 (A): CB 17.587 17.587 18.050 -0.463 RESID 64 (A): H 9.405 9.405 7.870 1.535 RESID 65 (S): N 112.913 112.913 112.995 -0.082 RESID 65 (S): HA 4.293 4.293 4.243 0.050 RESID 65 (S): C 177.359 177.359 177.150 0.209 RESID 65 (S): CA 61.207 61.207 60.687 0.520 RESID 65 (S): CB 62.459 62.459 62.786 -0.327 RESID 65 (S): H 7.708 7.708 7.839 -0.131 RESID 66 (R): N 119.568 119.568 121.111 -1.543 RESID 66 (R): HA 4.026 4.026 4.107 -0.081 RESID 66 (R): C 176.279 176.279 177.122 -0.843 RESID 66 (R): CA 58.241 58.241 58.664 -0.423 RESID 66 (R): CB 31.424 31.424 30.385 1.039 RESID 66 (R): H 7.569 7.569 7.510 0.059 RESID 67 (T): N 102.542 102.542 109.356 -6.814 RESID 67 (T): HA 4.628 4.628 4.373 0.255 RESID 67 (T): C 172.933 172.933 173.340 -0.407 RESID 67 (T): CA 59.889 59.889 60.604 -0.715 RESID 67 (T): CB 69.907 69.907 68.061 1.847 RESID 67 (T): H 7.219 7.219 7.527 -0.308 RESID 68 (N): N 119.752 119.752 120.258 -0.506 RESID 68 (N): HA 4.419 4.419 4.202 0.217 RESID 68 (N): C 174.790 174.790 174.709 0.081 RESID 68 (N): CA 53.893 53.893 54.123 -0.230 RESID 68 (N): CB 36.102 36.102 37.896 -1.794 RESID 68 (N): H 7.683 7.683 7.549 0.134 RESID 69 (N): N 112.265 112.265 115.233 -2.968 RESID 69 (N): HA 3.884 3.884 4.438 -0.554 RESID 69 (N): C 174.120 174.120 174.866 -0.746 RESID 69 (N): CA 54.024 54.024 54.418 -0.394 RESID 69 (N): CB 36.366 36.366 37.571 -1.205 RESID 69 (N): H 9.491 9.491 8.746 0.745 RESID 70 (F): N 113.274 113.274 110.615 2.659 RESID 70 (F): HA 3.230 3.230 3.925 -0.695 RESID 70 (F): C 174.747 174.747 174.498 0.249 RESID 70 (F): CA 60.021 60.021 59.176 0.845 RESID 70 (F): CB 35.114 35.114 37.299 -2.185 RESID 70 (F): H 7.639 7.639 7.460 0.179 RESID 71 (K): N 125.023 125.023 122.322 2.701 RESID 71 (K): HA 4.611 4.611 4.355 0.256 RESID 71 (K): C 174.401 174.401 174.517 -0.116 RESID 71 (K): CA 55.079 55.079 55.639 -0.560 RESID 71 (K): CB 29.974 29.974 31.513 -1.539 RESID 71 (K): H 8.106 8.106 7.421 0.685 RESID 72 (L): N 121.587 121.587 125.180 -3.593 RESID 72 (L): HA 5.015 5.015 4.237 0.778 RESID 72 (L): C 176.107 176.107 175.258 0.849 RESID 72 (L): CA 52.707 52.707 54.006 -1.299 RESID 72 (L): CB 45.195 45.195 43.911 1.284 RESID 72 (L): H 7.281 7.281 7.486 -0.205 RESID 73 (L): N 123.878 123.878 121.574 2.304 RESID 73 (L): HA 4.683 4.683 4.615 0.068 RESID 73 (L): C 174.574 174.574 175.955 -1.381 RESID 73 (L): CA 52.707 52.707 53.864 -1.157 RESID 73 (L): CB 45.459 45.459 44.322 1.137 RESID 73 (L): H 8.790 8.790 7.701 1.089 RESID 74 (T): N 108.774 108.774 114.445 -5.671 RESID 74 (T): HA 5.283 5.283 4.544 0.739 RESID 74 (T): C 170.710 170.710 172.624 -1.914 RESID 74 (T): CA 58.769 58.769 61.795 -3.026 RESID 74 (T): CB 72.079 72.079 71.027 1.052 RESID 74 (T): H 8.798 8.798 8.220 0.578 RESID 75 (D): N 123.878 123.878 125.561 -1.683 RESID 75 (D): HA 5.542 5.542 4.941 0.601 RESID 75 (D): C 178.330 178.330 176.700 1.630 RESID 75 (D): CA 52.707 52.707 53.614 -0.907 RESID 75 (D): CB 42.297 42.297 42.450 -0.152 RESID 75 (D): H 8.368 8.368 8.682 -0.314 RESID 76 (G): N 109.407 109.407 111.465 -2.058 RESID 76 (G): C 173.430 173.430 174.609 -1.179 RESID 76 (G): CA 45.393 45.393 46.419 -1.026 RESID 76 (G): H 9.217 9.217 8.788 0.429 RESID 77 (E): N 122.228 122.228 117.384 4.844 RESID 77 (E): HA 4.896 4.896 4.850 0.046 RESID 77 (E): C 176.668 176.668 175.113 1.555 RESID 77 (E): CA 58.505 58.505 54.235 4.270 RESID 77 (E): CB 32.610 32.610 33.119 -0.509 RESID 77 (E): H 9.393 9.393 8.022 1.371 RESID 78 (W): N 124.818 124.818 119.230 5.588 RESID 78 (W): HA 5.032 5.032 4.647 0.385 RESID 78 (W): C 175.545 175.545 175.641 -0.096 RESID 78 (W): CA 57.714 57.714 55.230 2.485 RESID 78 (W): CB 32.544 32.544 29.625 2.919 RESID 78 (W): H 10.541 10.541 8.675 1.866 RESID 79 (V): N 125.756 125.756 119.727 6.029 RESID 79 (V): HA 5.248 5.248 3.961 1.287 RESID 79 (V): C 174.747 174.747 174.900 -0.153 RESID 79 (V): CA 60.765 60.765 62.021 -1.256 RESID 79 (V): CB 34.455 34.455 31.941 2.514 RESID 79 (V): H 9.838 9.838 8.126 1.712 RESID 80 (W): N 124.199 124.199 124.593 -0.394 RESID 80 (W): HA 5.679 5.679 4.770 0.909 RESID 80 (W): C 173.235 173.235 174.542 -1.307 RESID 80 (W): CA 57.055 57.055 54.562 2.493 RESID 80 (W): CB 32.478 32.478 31.007 1.471 RESID 80 (W): H 9.172 9.172 7.204 1.968 RESID 81 (V): N 120.547 120.547 121.033 -0.486 RESID 81 (V): HA 4.208 4.208 4.153 0.055 RESID 81 (V): C 176.107 176.107 176.109 -0.002 RESID 81 (V): CA 61.536 61.536 61.181 0.355 RESID 81 (V): CB 32.544 32.544 31.986 0.558 RESID 81 (V): H 8.228 8.228 8.085 0.143 RESID 82 (E): N 129.330 129.330 129.118 0.212 RESID 82 (E): HA 4.071 4.071 3.989 0.082 RESID 82 (E): C 176.128 176.128 176.824 -0.696 RESID 82 (E): CA 59.559 59.559 58.457 1.102 RESID 82 (E): CB 30.304 30.304 29.995 0.309 RESID 82 (E): H 8.592 8.592 7.857 0.735 RESID 83 (G): N 115.738 115.738 113.041 2.697 RESID 83 (G): C 176.236 176.236 174.938 1.298 RESID 83 (G): CA 45.195 45.195 45.434 -0.239 RESID 83 (G): H 9.123 9.123 8.770 0.353 RESID 84 (Y): N 120.121 120.121 120.123 -0.002 RESID 84 (Y): HA 4.389 4.389 4.836 -0.447 RESID 84 (Y): C 175.329 175.329 176.001 -0.672 RESID 84 (Y): CA 58.241 58.241 54.757 3.484 RESID 84 (Y): CB 36.234 36.234 37.897 -1.663 RESID 84 (Y): H 8.829 8.829 7.723 1.106 RESID 85 (E): N 121.404 121.404 120.614 0.790 RESID 85 (E): HA 2.983 2.983 3.847 -0.864 RESID 85 (E): C 178.848 178.848 178.038 0.810 RESID 85 (E): CA 60.416 60.416 59.061 1.355 RESID 85 (E): CB 27.536 27.536 28.779 -1.243 RESID 85 (E): H 9.141 9.141 8.785 0.356 RESID 86 (E): N 118.114 118.114 120.044 -1.930 RESID 86 (E): HA 3.927 3.927 4.017 -0.090 RESID 86 (E): C 176.776 176.776 178.457 -1.681 RESID 86 (E): CA 57.978 57.978 59.105 -1.127 RESID 86 (E): CB 29.249 29.249 29.318 -0.069 RESID 86 (E): H 8.604 8.604 8.627 -0.023 RESID 87 (H): N 117.252 117.252 116.387 0.865 RESID 87 (H): HA 4.125 4.125 4.370 -0.245 RESID 87 (H): C 176.517 176.517 175.652 0.865 RESID 87 (H): CA 56.924 56.924 57.372 -0.448 RESID 87 (H): CB 32.742 32.742 29.498 3.244 RESID 87 (H): H 8.084 8.084 7.958 0.126 RESID 88 (I): N 120.900 120.900 119.617 1.283 RESID 88 (I): HA 2.302 2.302 3.925 -1.623 RESID 88 (I): C 176.560 176.560 177.325 -0.765 RESID 88 (I): CA 64.040 64.040 62.596 1.444 RESID 88 (I): CB 37.222 37.222 37.096 0.126 RESID 88 (I): H 7.186 7.186 7.646 -0.460 RESID 89 (G): C 173.646 173.646 173.752 -0.106 RESID 89 (G): CA 45.261 45.261 45.161 0.100 RESID 90 (K): N 119.499 119.499 120.246 -0.747 RESID 90 (K): HA 4.373 4.373 4.472 -0.099 RESID 90 (K): C 175.567 175.567 175.234 0.333 RESID 90 (K): CA 54.815 54.815 55.051 -0.236 RESID 90 (K): CB 33.730 33.730 33.779 -0.049 RESID 90 (K): H 7.124 7.124 7.718 -0.594 RESID 91 (Q): HA 4.465 4.465 4.077 0.388 RESID 91 (Q): C 174.876 174.876 175.560 -0.684 RESID 91 (Q): CA 55.210 55.210 56.838 -1.628 RESID 91 (Q): CB 27.997 27.997 28.254 -0.257 RESID 92 (L): N 126.490 126.490 127.361 -0.871 RESID 92 (L): HA 4.649 4.649 4.882 -0.233 RESID 92 (L): C 174.315 174.315 175.213 -0.898 RESID 92 (L): CA 52.443 52.443 51.788 0.655 RESID 92 (L): CB 43.087 43.087 43.803 -0.716 RESID 92 (L): H 8.003 8.003 8.091 -0.088 RESID 93 (P): HA 4.343 4.343 4.499 -0.156 RESID 93 (P): CB 31.556 31.556 32.504 -0.948 RESID 95 (N): HA 4.501 4.501 4.529 -0.028 RESID 95 (N): C 175.480 175.480 175.826 -0.346 RESID 95 (N): CA 54.749 54.749 55.463 -0.714 RESID 95 (N): CB 37.156 37.156 38.275 -1.119 RESID 96 (Q): N 117.102 117.102 116.707 0.395 RESID 96 (Q): HA 4.358 4.358 4.348 0.010 RESID 96 (Q): C 175.891 175.891 174.421 1.470 RESID 96 (Q): CA 55.738 55.738 54.620 1.118 RESID 96 (Q): CB 31.819 31.819 27.565 4.254 RESID 96 (Q): H 7.712 7.712 8.099 -0.387 RESID 97 (A): N 121.724 121.724 123.018 -1.294 RESID 97 (A): HA 3.979 3.979 4.301 -0.322 RESID 97 (A): C 178.481 178.481 176.626 1.855 RESID 97 (A): CA 53.563 53.563 51.990 1.573 RESID 97 (A): CB 19.827 19.827 19.776 0.051 RESID 97 (A): H 7.499 7.499 7.177 0.322 RESID 98 (R): N 123.817 123.817 123.000 0.817 RESID 98 (R): HA 3.964 3.964 4.266 -0.302 RESID 98 (R): C 172.199 172.199 173.796 -1.597 RESID 98 (R): CA 53.959 53.959 54.654 -0.695 RESID 98 (R): CB 30.040 30.040 30.078 -0.038 RESID 98 (R): H 10.810 10.810 8.523 2.287 RESID 99 (A): N 115.496 115.496 120.290 -4.794 RESID 99 (A): HA 5.074 5.074 4.074 1.000 RESID 99 (A): C 175.740 175.740 174.575 1.165 RESID 99 (A): CA 51.586 51.586 51.031 0.555 RESID 99 (A): CB 23.780 23.780 21.206 2.574 RESID 99 (A): H 6.200 6.200 6.873 -0.673 RESID 100 (W): N 120.396 120.396 119.980 0.416 RESID 100 (W): HA 4.999 4.999 5.144 -0.145 RESID 100 (W): C 174.358 174.358 175.222 -0.864 RESID 100 (W): CA 57.385 57.385 56.041 1.344 RESID 100 (W): CB 33.071 33.071 33.532 -0.461 RESID 100 (W): H 9.944 9.944 9.286 0.658 RESID 101 (S): N 121.404 121.404 114.328 7.076 RESID 101 (S): HA 3.720 3.720 4.962 -1.242 RESID 101 (S): C 175.653 175.653 175.891 -0.238 RESID 101 (S): CA 57.319 57.319 57.016 0.303 RESID 101 (S): CB 62.913 62.913 64.954 -2.041 RESID 101 (S): H 8.584 8.584 8.853 -0.269 RESID 102 (W): N 121.358 121.358 125.262 -3.904 RESID 102 (W): HA 4.569 4.569 4.422 0.147 RESID 102 (W): C 178.891 178.891 178.231 0.660 RESID 102 (W): CA 61.207 61.207 61.032 0.175 RESID 102 (W): CB 28.854 28.854 29.651 -0.797 RESID 102 (W): H 8.796 8.796 9.162 -0.366 RESID 103 (E): N 119.671 119.671 119.369 0.302 RESID 103 (E): HA 4.052 4.052 4.236 -0.184 RESID 103 (E): C 177.747 177.747 178.623 -0.876 RESID 103 (E): CA 59.691 59.691 59.447 0.244 RESID 103 (E): CB 29.645 29.645 29.110 0.535 RESID 103 (E): H 8.363 8.363 8.804 -0.441 RESID 104 (F): N 121.862 121.862 120.496 1.366 RESID 104 (F): HA 4.203 4.203 4.447 -0.244 RESID 104 (F): C 177.855 177.855 177.092 0.763 RESID 104 (F): CA 61.338 61.338 60.761 0.577 RESID 104 (F): CB 39.199 39.199 39.760 -0.561 RESID 104 (F): H 8.178 8.178 8.060 0.118 RESID 105 (I): N 120.351 120.351 120.021 0.330 RESID 105 (I): HA 3.049 3.049 3.290 -0.241 RESID 105 (I): C 177.272 177.272 177.823 -0.551 RESID 105 (I): CA 65.557 65.557 65.640 -0.083 RESID 105 (I): CB 37.947 37.947 37.743 0.204 RESID 105 (I): H 8.084 8.084 8.420 -0.336 RESID 106 (K): N 117.443 117.443 118.290 -0.847 RESID 106 (K): HA 3.891 3.891 3.936 -0.045 RESID 106 (K): C 179.863 179.863 178.758 1.105 RESID 106 (K): CA 60.218 60.218 59.382 0.836 RESID 106 (K): CB 31.951 31.951 31.920 0.031 RESID 106 (K): H 8.928 8.928 7.819 1.109 RESID 107 (N): N 119.372 119.372 118.461 0.911 RESID 107 (N): HA 4.476 4.476 4.418 0.058 RESID 107 (N): C 177.769 177.769 177.633 0.136 RESID 107 (N): CA 56.067 56.067 55.639 0.428 RESID 107 (N): CB 37.947 37.947 38.322 -0.375 RESID 107 (N): H 8.303 8.303 7.795 0.508 RESID 108 (R): N 121.312 121.312 118.635 2.677 RESID 108 (R): HA 3.883 3.883 3.837 0.046 RESID 108 (R): C 178.567 178.567 178.530 0.037 RESID 108 (R): CA 58.439 58.439 58.363 0.076 RESID 108 (R): CB 29.381 29.381 29.619 -0.238 RESID 108 (R): H 7.851 7.851 7.896 -0.045 RESID 109 (L): N 117.390 117.390 118.480 -1.090 RESID 109 (L): HA 3.893 3.893 4.008 -0.115 RESID 109 (L): C 178.870 178.870 178.635 0.235 RESID 109 (L): CA 57.385 57.385 57.500 -0.115 RESID 109 (L): CB 41.439 41.439 41.648 -0.209 RESID 109 (L): H 7.625 7.625 7.534 0.091 RESID 110 (K): N 118.093 118.093 117.860 0.233 RESID 110 (K): HA 4.097 4.097 3.989 0.108 RESID 110 (K): C 178.913 178.913 179.066 -0.153 RESID 110 (K): CA 58.505 58.505 59.190 -0.685 RESID 110 (K): CB 32.412 32.412 31.658 0.754 RESID 110 (K): H 7.481 7.481 7.391 0.090 RESID 111 (E): N 118.819 118.819 118.618 0.201 RESID 111 (E): HA 4.073 4.073 4.087 -0.014 RESID 111 (E): C 177.510 177.510 177.625 -0.115 RESID 111 (E): CA 57.846 57.846 58.761 -0.915 RESID 111 (E): CB 29.842 29.842 28.874 0.968 RESID 111 (E): H 7.855 7.855 7.542 0.313 RESID 112 (L): N 118.312 118.312 117.487 0.825 RESID 112 (L): HA 4.240 4.240 4.139 0.101 RESID 112 (L): C 176.733 176.733 176.823 -0.090 RESID 112 (L): CA 55.210 55.210 55.850 -0.640 RESID 112 (L): CB 42.362 42.362 42.535 -0.173 RESID 112 (L): H 7.614 7.614 7.314 0.300 RESID 113 (N): HA 4.618 4.618 4.829 -0.211 RESID 113 (N): C 173.883 173.883 173.814 0.069 RESID 113 (N): CA 53.563 53.563 52.629 0.934 RESID 113 (N): CB 38.145 38.145 39.761 -1.616 N HA C CA CB H RESID 33 (K): -1.849 0.082 0.075 -0.956 0.425 -0.279 RESID 34 (E): -1.762 -0.023 0.602 -0.446 -0.278 -0.370 RESID 35 (E): 3.403 -0.287 ----- 0.380 -1.224 -0.120 RESID 36 (K): 0.730 -0.182 -0.194 0.765 0.634 -0.107 RESID 37 (K): ----- 0.235 -1.145 0.140 -0.096 ----- RESID 38 (V): 6.261 0.463 -0.416 -0.279 0.996 -0.189 RESID 39 (R): 1.088 0.399 -1.682 -0.688 2.491 0.342 RESID 40 (E): -0.742 0.192 1.237 0.646 0.424 -0.020 RESID 41 (L): 0.486 -0.172 2.205 2.476 0.613 -0.297 RESID 42 (T): -2.675 -0.139 -0.134 0.902 -1.180 1.100 RESID 43 (P): ----- -0.070 0.878 0.443 -0.702 ----- RESID 44 (Q): -2.524 -0.224 1.139 0.372 -0.371 -0.315 RESID 45 (E): 2.514 -0.258 -0.384 -0.063 1.313 -0.762 RESID 46 (L): 1.281 -0.047 -0.478 0.455 -0.897 0.705 RESID 47 (E): -1.511 -0.065 0.084 -0.414 -0.557 -0.039 RESID 48 (L): 0.874 -0.088 -0.290 -0.104 0.170 -0.186 RESID 49 (F): -1.133 -0.575 -0.506 1.297 -0.033 1.179 RESID 50 (K): -2.588 -0.482 -0.393 0.700 0.556 0.682 RESID 51 (R): -2.011 -0.060 1.067 0.388 0.451 -0.592 RESID 52 (A): 0.254 -0.542 -0.019 0.774 1.636 0.880 RESID 53 (M): -6.135 0.099 -0.045 -1.134 -1.927 -0.411 RESID 54 (G): 1.591 ----- 0.108 1.429 ----- -0.015 RESID 55 (I): 0.045 0.566 0.234 0.390 -1.448 0.527 RESID 56 (T): 4.627 0.227 -0.684 0.632 1.073 1.744 RESID 58 (H): ----- 0.149 0.582 -1.347 1.173 ----- RESID 59 (N): -1.566 0.407 2.771 -0.330 0.589 -0.273 RESID 60 (Y): -0.221 -0.495 -0.216 1.522 -0.228 0.280 RESID 61 (W): -0.793 -0.043 1.234 0.028 -0.784 0.316 RESID 62 (Q): 1.554 0.176 1.581 0.895 0.225 0.880 RESID 63 (W): 0.275 -0.148 1.224 0.440 0.304 -0.287 RESID 64 (A): 4.221 -0.441 0.225 0.532 -0.463 1.535 RESID 65 (S): -0.082 0.050 0.209 0.520 -0.327 -0.131 RESID 66 (R): -1.543 -0.081 -0.843 -0.423 1.039 0.059 RESID 67 (T): -6.814 0.255 -0.407 -0.715 1.847 -0.308 RESID 68 (N): -0.506 0.217 0.081 -0.230 -1.794 0.134 RESID 69 (N): -2.968 -0.554 -0.746 -0.394 -1.205 0.745 RESID 70 (F): 2.659 -0.695 0.249 0.845 -2.185 0.179 RESID 71 (K): 2.701 0.256 -0.116 -0.560 -1.539 0.685 RESID 72 (L): -3.593 0.778 0.849 -1.299 1.284 -0.205 RESID 73 (L): 2.304 0.068 -1.381 -1.157 1.137 1.089 RESID 74 (T): -5.671 0.739 -1.914 -3.026 1.052 0.578 RESID 75 (D): -1.683 0.601 1.630 -0.907 -0.152 -0.314 RESID 76 (G): -2.058 ----- -1.179 -1.026 ----- 0.429 RESID 77 (E): 4.844 0.046 1.555 4.270 -0.509 1.371 RESID 78 (W): 5.588 0.385 -0.096 2.485 2.919 1.866 RESID 79 (V): 6.029 1.287 -0.153 -1.256 2.514 1.712 RESID 80 (W): -0.394 0.909 -1.307 2.493 1.471 1.968 RESID 81 (V): -0.486 0.055 -0.002 0.355 0.558 0.143 RESID 82 (E): 0.212 0.082 -0.696 1.102 0.309 0.735 RESID 83 (G): 2.697 ----- 1.298 -0.239 ----- 0.353 RESID 84 (Y): -0.002 -0.447 -0.672 3.484 -1.663 1.106 RESID 85 (E): 0.790 -0.864 0.810 1.355 -1.243 0.356 RESID 86 (E): -1.930 -0.090 -1.681 -1.127 -0.069 -0.023 RESID 87 (H): 0.865 -0.245 0.865 -0.448 3.244 0.126 RESID 88 (I): 1.283 -1.623 -0.765 1.444 0.126 -0.460 RESID 89 (G): ----- ----- -0.106 0.100 ----- ----- RESID 90 (K): -0.747 -0.099 0.333 -0.236 -0.049 -0.594 RESID 91 (Q): ----- 0.388 -0.684 -1.628 -0.257 ----- RESID 92 (L): -0.871 -0.233 -0.898 0.655 -0.716 -0.088 RESID 93 (P): ----- -0.156 ----- ----- -0.948 ----- RESID 95 (N): ----- -0.028 -0.346 -0.714 -1.119 ----- RESID 96 (Q): 0.395 0.010 1.470 1.118 4.254 -0.387 RESID 97 (A): -1.294 -0.322 1.855 1.573 0.051 0.322 RESID 98 (R): 0.817 -0.302 -1.597 -0.695 -0.038 2.287 RESID 99 (A): -4.794 1.000 1.165 0.555 2.574 -0.673 RESID 100 (W): 0.416 -0.145 -0.864 1.344 -0.461 0.658 RESID 101 (S): 7.076 -1.242 -0.238 0.303 -2.041 -0.269 RESID 102 (W): -3.904 0.147 0.660 0.175 -0.797 -0.366 RESID 103 (E): 0.302 -0.184 -0.876 0.244 0.535 -0.441 RESID 104 (F): 1.366 -0.244 0.763 0.577 -0.561 0.118 RESID 105 (I): 0.330 -0.241 -0.551 -0.083 0.204 -0.336 RESID 106 (K): -0.847 -0.045 1.105 0.836 0.031 1.109 RESID 107 (N): 0.911 0.058 0.136 0.428 -0.375 0.508 RESID 108 (R): 2.677 0.046 0.037 0.076 -0.238 -0.045 RESID 109 (L): -1.090 -0.115 0.235 -0.115 -0.209 0.091 RESID 110 (K): 0.233 0.108 -0.153 -0.685 0.754 0.090 RESID 111 (E): 0.201 -0.014 -0.115 -0.915 0.968 0.313 RESID 112 (L): 0.825 0.101 -0.090 -0.640 -0.173 0.300 RESID 113 (N): ----- -0.211 0.069 0.934 -1.616 ----- DATA CS_STAT_INFO N RMS: 2.705 ppm Count: 72 Average Difference: -0.079 +/- 2.723 ppm DATA CS_STAT_INFO HA RMS: 0.445 ppm Count: 84 Average Difference: 0.000 +/- 0.448 ppm DATA CS_STAT_INFO C RMS: 0.937 ppm Count: 78 Average Difference: -0.078 +/- 0.940 ppm DATA CS_STAT_INFO CA RMS: 1.154 ppm Count: 79 Average Difference: -0.249 +/- 1.134 ppm DATA CS_STAT_INFO CB RMS: 1.252 ppm Count: 76 Average Difference: -0.112 +/- 1.255 ppm DATA CS_STAT_INFO HN RMS: 0.739 ppm Count: 72 Average Difference: -0.286 +/- 0.686 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 32 (E): N 121.770 121.770 125.115 -3.345 RESID 32 (E): HA 4.272 4.272 4.394 -0.122 RESID 32 (E): C 176.387 176.387 176.327 0.060 RESID 32 (E): CA 56.858 56.858 56.096 0.763 RESID 32 (E): CB 30.106 30.106 30.849 -0.742 RESID 32 (E): H 8.340 8.340 8.481 -0.141 RESID 33 (K): N 122.091 122.091 120.349 1.742 RESID 33 (K): HA 4.345 4.345 4.474 -0.129 RESID 33 (K): C 176.344 176.344 175.951 0.393 RESID 33 (K): CA 56.067 56.067 56.202 -0.135 RESID 33 (K): CB 33.203 33.203 32.881 0.322 RESID 33 (K): H 8.244 8.244 8.431 -0.187 RESID 34 (E): N 122.320 122.320 120.708 1.612 RESID 34 (E): HA 4.339 4.339 4.433 -0.094 RESID 34 (E): C 176.279 176.279 175.891 0.388 RESID 34 (E): CA 56.133 56.133 57.706 -1.573 RESID 34 (E): CB 30.501 30.501 30.459 0.042 RESID 34 (E): H 8.355 8.355 8.125 0.230 RESID 35 (E): N 122.961 122.961 119.278 3.683 RESID 35 (E): HA 4.347 4.347 4.466 -0.119 RESID 35 (E): CA 56.462 56.462 56.226 0.236 RESID 35 (E): CB 30.435 30.435 31.178 -0.743 RESID 35 (E): H 8.434 8.434 8.124 0.310 RESID 36 (K): N 123.420 123.420 123.576 -0.156 RESID 36 (K): HA 4.397 4.397 4.553 -0.156 RESID 36 (K): C 176.107 176.107 175.963 0.144 RESID 36 (K): CA 56.528 56.528 55.995 0.533 RESID 36 (K): CB 32.873 32.873 31.677 1.196 RESID 36 (K): H 8.439 8.439 8.538 -0.099 RESID 37 (K): HA 4.493 4.493 4.232 0.261 RESID 37 (K): C 175.632 175.632 176.685 -1.053 RESID 37 (K): CA 56.067 56.067 56.277 -0.210 RESID 37 (K): CB 33.269 33.269 33.331 -0.062 RESID 38 (V): N 122.379 122.379 116.182 6.197 RESID 38 (V): HA 4.626 4.626 4.444 0.182 RESID 38 (V): C 175.718 175.718 174.915 0.803 RESID 38 (V): CA 62.459 62.459 60.967 1.492 RESID 38 (V): CB 33.137 33.137 34.164 -1.027 RESID 38 (V): H 8.106 8.106 8.123 -0.017 RESID 39 (R): N 123.328 123.328 121.603 1.725 RESID 39 (R): HA 4.957 4.957 4.560 0.397 RESID 39 (R): C 174.336 174.336 176.449 -2.113 RESID 39 (R): CA 54.090 54.090 54.098 -0.008 RESID 39 (R): CB 33.071 33.071 30.336 2.735 RESID 39 (R): H 9.009 9.009 8.090 0.919 RESID 40 (E): N 118.231 118.231 122.499 -4.268 RESID 40 (E): HA 4.609 4.609 4.179 0.430 RESID 40 (E): C 177.618 177.618 176.584 1.034 RESID 40 (E): CA 56.528 56.528 56.510 0.018 RESID 40 (E): CB 30.633 30.633 30.177 0.456 RESID 40 (E): H 8.379 8.379 8.617 -0.238 RESID 41 (L): N 122.732 122.732 123.181 -0.449 RESID 41 (L): HA 4.504 4.504 4.459 0.045 RESID 41 (L): C 178.611 178.611 176.736 1.875 RESID 41 (L): CA 56.462 56.462 54.071 2.391 RESID 41 (L): CB 41.509 41.509 39.469 2.040 RESID 41 (L): H 8.146 8.146 8.548 -0.402 RESID 42 (T): N 114.255 114.255 116.297 -2.042 RESID 42 (T): HA 4.666 4.666 4.697 -0.031 RESID 42 (T): C 173.883 173.883 174.098 -0.215 RESID 42 (T): CA 60.086 60.086 59.438 0.648 RESID 42 (T): CB 68.191 68.191 68.865 -0.674 RESID 42 (T): H 9.198 9.198 7.763 1.435 RESID 43 (P): HA 4.284 4.284 4.193 0.091 RESID 43 (P): C 179.690 179.690 178.614 1.076 RESID 43 (P): CA 65.885 65.885 65.317 0.568 RESID 43 (P): CB 31.556 31.556 31.934 -0.378 RESID 44 (Q): N 116.307 116.307 117.808 -1.501 RESID 44 (Q): HA 4.036 4.036 4.168 -0.132 RESID 44 (Q): C 179.237 179.237 177.874 1.363 RESID 44 (Q): CA 59.559 59.559 59.005 0.554 RESID 44 (Q): CB 27.866 27.866 27.578 0.288 RESID 44 (Q): H 8.256 8.256 8.588 -0.332 RESID 45 (E): N 121.312 121.312 121.505 -0.193 RESID 45 (E): HA 3.922 3.922 4.186 -0.264 RESID 45 (E): C 178.827 178.827 178.738 0.089 RESID 45 (E): CA 59.230 59.230 59.026 0.204 RESID 45 (E): CB 30.567 30.567 29.221 1.346 RESID 45 (E): H 7.883 7.883 8.149 -0.266 RESID 46 (L): N 120.441 120.441 119.805 0.636 RESID 46 (L): HA 4.041 4.041 4.181 -0.140 RESID 46 (L): C 178.567 178.567 178.737 -0.170 RESID 46 (L): CA 57.846 57.846 56.962 0.884 RESID 46 (L): CB 41.044 41.044 41.440 -0.396 RESID 46 (L): H 8.649 8.649 7.648 1.001 RESID 47 (E): N 118.750 118.750 120.228 -1.478 RESID 47 (E): HA 3.926 3.926 3.903 0.023 RESID 47 (E): C 179.129 179.129 178.977 0.152 RESID 47 (E): CA 59.493 59.493 60.191 -0.697 RESID 47 (E): CB 29.052 29.052 29.456 -0.404 RESID 47 (E): H 7.795 7.795 7.824 -0.029 RESID 48 (L): N 119.856 119.856 118.242 1.614 RESID 48 (L): HA 4.003 4.003 4.080 -0.077 RESID 48 (L): C 178.136 178.136 178.462 -0.326 RESID 48 (L): CA 58.373 58.373 58.241 0.132 RESID 48 (L): CB 41.703 41.703 41.405 0.298 RESID 48 (L): H 7.723 7.723 7.672 0.051 RESID 49 (F): N 119.456 119.456 121.135 -1.679 RESID 49 (F): HA 3.539 3.539 3.958 -0.419 RESID 49 (F): C 176.128 176.128 176.594 -0.466 RESID 49 (F): CA 62.590 62.590 61.513 1.077 RESID 49 (F): CB 39.331 39.331 39.251 0.080 RESID 49 (F): H 8.539 8.539 7.358 1.181 RESID 50 (K): N 116.445 116.445 119.167 -2.722 RESID 50 (K): HA 3.260 3.260 3.578 -0.318 RESID 50 (K): C 178.287 178.287 178.777 -0.490 RESID 50 (K): CA 59.955 59.955 59.217 0.738 RESID 50 (K): CB 32.544 32.544 31.919 0.625 RESID 50 (K): H 8.370 8.370 8.462 -0.092 RESID 51 (R): N 117.793 117.793 119.718 -1.925 RESID 51 (R): HA 3.936 3.936 3.953 -0.017 RESID 51 (R): C 179.237 179.237 178.361 0.876 RESID 51 (R): CA 58.637 58.637 58.757 -0.120 RESID 51 (R): CB 30.304 30.304 29.973 0.332 RESID 51 (R): H 7.827 7.827 8.422 -0.595 RESID 52 (A): N 121.083 121.083 120.797 0.286 RESID 52 (A): HA 3.553 3.553 3.998 -0.445 RESID 52 (A): C 178.460 178.460 178.321 0.139 RESID 52 (A): CA 54.815 54.815 53.944 0.871 RESID 52 (A): CB 20.420 20.420 18.692 1.728 RESID 52 (A): H 8.445 8.445 7.467 0.978 RESID 53 (M): N 110.557 110.557 116.101 -5.544 RESID 53 (M): HA 4.064 4.064 4.000 0.064 RESID 53 (M): C 176.430 176.430 176.710 -0.280 RESID 53 (M): CA 53.168 53.168 54.546 -1.378 RESID 53 (M): CB 30.435 30.435 32.298 -1.863 RESID 53 (M): H 7.357 7.357 7.530 -0.173 RESID 54 (G): N 108.400 108.400 107.489 0.911 RESID 54 (G): C 174.595 174.595 174.572 0.023 RESID 54 (G): CA 46.645 46.645 45.275 1.370 RESID 54 (G): H 7.365 7.365 7.487 -0.122 RESID 55 (I): N 120.881 120.881 121.927 -1.046 RESID 55 (I): HA 4.159 4.159 3.707 0.452 RESID 55 (I): C 175.826 175.826 175.851 -0.025 RESID 55 (I): CA 62.459 62.459 62.103 0.356 RESID 55 (I): CB 36.234 36.234 36.987 -0.753 RESID 55 (I): H 7.811 7.811 7.578 0.233 RESID 56 (T): N 124.199 124.199 120.735 3.464 RESID 56 (T): HA 4.931 4.931 4.759 0.172 RESID 56 (T): C 173.451 173.451 174.236 -0.785 RESID 56 (T): CA 59.296 59.296 58.944 0.352 RESID 56 (T): CB 70.311 70.311 68.792 1.519 RESID 56 (T): H 9.650 9.650 8.073 1.577 RESID 58 (H): HA 4.630 4.630 4.499 0.131 RESID 58 (H): C 176.776 176.776 175.442 1.334 RESID 58 (H): CA 58.044 58.044 59.440 -1.396 RESID 58 (H): CB 30.963 30.963 30.254 0.709 RESID 59 (N): N 115.116 115.116 115.795 -0.679 RESID 59 (N): HA 5.147 5.147 4.729 0.418 RESID 59 (N): C 177.574 177.574 175.055 2.519 RESID 59 (N): CA 52.048 52.048 52.241 -0.193 RESID 59 (N): CB 38.935 38.935 38.235 0.700 RESID 59 (N): H 7.727 7.727 7.997 -0.270 RESID 60 (Y): N 121.999 121.999 122.273 -0.274 RESID 60 (Y): HA 3.876 3.876 4.359 -0.483 RESID 60 (Y): C 177.143 177.143 177.488 -0.345 RESID 60 (Y): CA 63.513 63.513 62.465 1.048 RESID 60 (Y): CB 39.067 39.067 39.356 -0.289 RESID 60 (Y): H 7.874 7.874 7.633 0.241 RESID 61 (W): N 117.167 117.167 117.681 -0.514 RESID 61 (W): HA 4.468 4.468 4.412 0.056 RESID 61 (W): C 179.086 179.086 178.035 1.051 RESID 61 (W): CA 59.757 59.757 59.749 0.007 RESID 61 (W): CB 27.866 27.866 28.401 -0.535 RESID 61 (W): H 8.573 8.573 8.374 0.199 RESID 62 (Q): N 122.412 122.412 121.108 1.304 RESID 62 (Q): HA 3.889 3.889 3.613 0.276 RESID 62 (Q): C 179.301 179.301 177.925 1.376 RESID 62 (Q): CA 58.900 58.900 58.307 0.593 RESID 62 (Q): CB 28.063 28.063 27.375 0.688 RESID 62 (Q): H 7.646 7.646 7.089 0.557 RESID 63 (W): N 120.685 120.685 120.411 0.274 RESID 63 (W): HA 3.967 3.967 4.275 -0.308 RESID 63 (W): C 179.323 179.323 178.126 1.197 RESID 63 (W): CA 61.338 61.338 59.842 1.496 RESID 63 (W): CB 29.447 29.447 29.383 0.064 RESID 63 (W): H 7.803 7.803 7.658 0.145 RESID 64 (A): N 126.215 126.215 123.500 2.715 RESID 64 (A): HA 3.140 3.140 2.928 0.212 RESID 64 (A): C 179.625 179.625 179.112 0.513 RESID 64 (A): CA 55.738 55.738 54.668 1.070 RESID 64 (A): CB 17.587 17.587 17.879 -0.292 RESID 64 (A): H 9.405 9.405 8.276 1.129 RESID 65 (S): N 112.913 112.913 112.909 0.004 RESID 65 (S): HA 4.293 4.293 4.161 0.132 RESID 65 (S): C 177.359 177.359 176.965 0.394 RESID 65 (S): CA 61.207 61.207 60.371 0.836 RESID 65 (S): CB 62.459 62.459 62.988 -0.529 RESID 65 (S): H 7.708 7.708 7.749 -0.041 RESID 66 (R): N 119.568 119.568 121.887 -2.319 RESID 66 (R): HA 4.026 4.026 4.200 -0.174 RESID 66 (R): C 176.279 176.279 177.285 -1.006 RESID 66 (R): CA 58.241 58.241 57.927 0.314 RESID 66 (R): CB 31.424 31.424 30.212 1.212 RESID 66 (R): H 7.569 7.569 7.412 0.157 RESID 67 (T): N 102.542 102.542 110.416 -7.874 RESID 67 (T): HA 4.628 4.628 4.538 0.090 RESID 67 (T): C 172.933 172.933 173.678 -0.745 RESID 67 (T): CA 59.889 59.889 60.494 -0.605 RESID 67 (T): CB 69.907 69.907 68.059 1.848 RESID 67 (T): H 7.219 7.219 7.861 -0.642 RESID 68 (N): N 119.752 119.752 120.102 -0.350 RESID 68 (N): HA 4.419 4.419 4.247 0.172 RESID 68 (N): C 174.790 174.790 174.722 0.068 RESID 68 (N): CA 53.893 53.893 53.920 -0.027 RESID 68 (N): CB 36.102 36.102 37.251 -1.149 RESID 68 (N): H 7.683 7.683 7.521 0.162 RESID 69 (N): N 112.265 112.265 114.118 -1.853 RESID 69 (N): HA 3.884 3.884 4.218 -0.334 RESID 69 (N): C 174.120 174.120 174.310 -0.190 RESID 69 (N): CA 54.024 54.024 54.892 -0.868 RESID 69 (N): CB 36.366 36.366 37.607 -1.241 RESID 69 (N): H 9.491 9.491 8.663 0.828 RESID 70 (F): N 113.274 113.274 111.259 2.015 RESID 70 (F): HA 3.230 3.230 4.155 -0.925 RESID 70 (F): C 174.747 174.747 176.143 -1.396 RESID 70 (F): CA 60.021 60.021 59.235 0.786 RESID 70 (F): CB 35.114 35.114 36.522 -1.408 RESID 70 (F): H 7.639 7.639 7.240 0.399 RESID 71 (K): N 125.023 125.023 118.321 6.702 RESID 71 (K): HA 4.611 4.611 4.284 0.327 RESID 71 (K): C 174.401 174.401 175.399 -0.998 RESID 71 (K): CA 55.079 55.079 55.393 -0.314 RESID 71 (K): CB 29.974 29.974 32.080 -2.106 RESID 71 (K): H 8.106 8.106 7.612 0.494 RESID 72 (L): N 121.587 121.587 120.011 1.576 RESID 72 (L): HA 5.015 5.015 3.926 1.089 RESID 72 (L): C 176.107 176.107 176.045 0.062 RESID 72 (L): CA 52.707 52.707 54.573 -1.866 RESID 72 (L): CB 45.195 45.195 41.742 3.453 RESID 72 (L): H 7.281 7.281 7.507 -0.226 RESID 73 (L): N 123.878 123.878 120.996 2.882 RESID 73 (L): HA 4.683 4.683 4.515 0.168 RESID 73 (L): C 174.574 174.574 175.537 -0.963 RESID 73 (L): CA 52.707 52.707 53.650 -0.943 RESID 73 (L): CB 45.459 45.459 44.733 0.726 RESID 73 (L): H 8.790 8.790 7.552 1.238 RESID 74 (T): N 108.774 108.774 115.411 -6.637 RESID 74 (T): HA 5.283 5.283 4.626 0.657 RESID 74 (T): C 170.710 170.710 172.334 -1.624 RESID 74 (T): CA 58.769 58.769 61.361 -2.592 RESID 74 (T): CB 72.079 72.079 70.935 1.144 RESID 74 (T): H 8.798 8.798 8.296 0.502 RESID 75 (D): N 123.878 123.878 124.798 -0.920 RESID 75 (D): HA 5.542 5.542 4.885 0.657 RESID 75 (D): C 178.330 178.330 176.649 1.681 RESID 75 (D): CA 52.707 52.707 53.561 -0.854 RESID 75 (D): CB 42.297 42.297 42.207 0.090 RESID 75 (D): H 8.368 8.368 8.584 -0.216 RESID 76 (G): N 109.407 109.407 111.197 -1.790 RESID 76 (G): C 173.430 173.430 174.527 -1.097 RESID 76 (G): CA 45.393 45.393 46.398 -1.005 RESID 76 (G): H 9.217 9.217 8.695 0.522 RESID 77 (E): N 122.228 122.228 117.624 4.604 RESID 77 (E): HA 4.896 4.896 4.887 0.009 RESID 77 (E): C 176.668 176.668 175.422 1.246 RESID 77 (E): CA 58.505 58.505 54.929 3.576 RESID 77 (E): CB 32.610 32.610 32.908 -0.298 RESID 77 (E): H 9.393 9.393 7.995 1.398 RESID 78 (W): N 124.818 124.818 119.420 5.398 RESID 78 (W): HA 5.032 5.032 4.829 0.203 RESID 78 (W): C 175.545 175.545 175.656 -0.111 RESID 78 (W): CA 57.714 57.714 55.478 2.236 RESID 78 (W): CB 32.544 32.544 29.900 2.644 RESID 78 (W): H 10.541 10.541 8.796 1.745 RESID 79 (V): N 125.756 125.756 120.071 5.685 RESID 79 (V): HA 5.248 5.248 4.026 1.222 RESID 79 (V): C 174.747 174.747 174.891 -0.144 RESID 79 (V): CA 60.765 60.765 62.124 -1.359 RESID 79 (V): CB 34.455 34.455 31.931 2.524 RESID 79 (V): H 9.838 9.838 8.259 1.579 RESID 80 (W): N 124.199 124.199 125.212 -1.013 RESID 80 (W): HA 5.679 5.679 4.709 0.970 RESID 80 (W): C 173.235 173.235 174.535 -1.300 RESID 80 (W): CA 57.055 57.055 54.583 2.472 RESID 80 (W): CB 32.478 32.478 30.707 1.771 RESID 80 (W): H 9.172 9.172 7.265 1.907 RESID 81 (V): N 120.547 120.547 120.986 -0.439 RESID 81 (V): HA 4.208 4.208 4.213 -0.005 RESID 81 (V): C 176.107 176.107 175.847 0.260 RESID 81 (V): CA 61.536 61.536 61.421 0.115 RESID 81 (V): CB 32.544 32.544 32.612 -0.068 RESID 81 (V): H 8.228 8.228 8.386 -0.158 RESID 82 (E): N 129.330 129.330 129.470 -0.140 RESID 82 (E): HA 4.071 4.071 4.180 -0.109 RESID 82 (E): C 176.128 176.128 177.371 -1.243 RESID 82 (E): CA 59.559 59.559 58.288 1.271 RESID 82 (E): CB 30.304 30.304 30.028 0.276 RESID 82 (E): H 8.592 8.592 8.644 -0.052 RESID 83 (G): N 115.738 115.738 113.160 2.578 RESID 83 (G): C 176.236 176.236 174.948 1.288 RESID 83 (G): CA 45.195 45.195 45.357 -0.162 RESID 83 (G): H 9.123 9.123 8.962 0.161 RESID 84 (Y): N 120.121 120.121 120.789 -0.668 RESID 84 (Y): HA 4.389 4.389 4.427 -0.038 RESID 84 (Y): C 175.329 175.329 176.202 -0.873 RESID 84 (Y): CA 58.241 58.241 56.414 1.827 RESID 84 (Y): CB 36.234 36.234 37.590 -1.356 RESID 84 (Y): H 8.829 8.829 7.821 1.008 RESID 85 (E): N 121.404 121.404 121.492 -0.088 RESID 85 (E): HA 2.983 2.983 3.802 -0.819 RESID 85 (E): C 178.848 178.848 178.267 0.581 RESID 85 (E): CA 60.416 60.416 59.234 1.182 RESID 85 (E): CB 27.536 27.536 28.507 -0.971 RESID 85 (E): H 9.141 9.141 8.378 0.763 RESID 86 (E): N 118.114 118.114 119.163 -1.049 RESID 86 (E): HA 3.927 3.927 4.033 -0.106 RESID 86 (E): C 176.776 176.776 177.265 -0.489 RESID 86 (E): CA 57.978 57.978 58.256 -0.278 RESID 86 (E): CB 29.249 29.249 29.138 0.111 RESID 86 (E): H 8.604 8.604 8.552 0.052 RESID 87 (H): N 117.252 117.252 114.729 2.523 RESID 87 (H): HA 4.125 4.125 4.469 -0.344 RESID 87 (H): C 176.517 176.517 176.216 0.301 RESID 87 (H): CA 56.924 56.924 55.632 1.292 RESID 87 (H): CB 32.742 32.742 30.458 2.284 RESID 87 (H): H 8.084 8.084 7.649 0.435 RESID 88 (I): N 120.900 120.900 120.604 0.296 RESID 88 (I): HA 2.302 2.302 3.862 -1.560 RESID 88 (I): C 176.560 176.560 177.125 -0.565 RESID 88 (I): CA 64.040 64.040 63.341 0.699 RESID 88 (I): CB 37.222 37.222 38.073 -0.851 RESID 88 (I): H 7.186 7.186 7.589 -0.403 RESID 89 (G): C 173.646 173.646 174.202 -0.556 RESID 89 (G): CA 45.261 45.261 45.300 -0.039 RESID 90 (K): N 119.499 119.499 122.663 -3.164 RESID 90 (K): HA 4.373 4.373 4.481 -0.108 RESID 90 (K): C 175.567 175.567 175.470 0.097 RESID 90 (K): CA 54.815 54.815 55.133 -0.318 RESID 90 (K): CB 33.730 33.730 32.417 1.313 RESID 90 (K): H 7.124 7.124 7.887 -0.763 RESID 91 (Q): HA 4.465 4.465 4.435 0.030 RESID 91 (Q): C 174.876 174.876 175.078 -0.202 RESID 91 (Q): CA 55.210 55.210 55.242 -0.032 RESID 91 (Q): CB 27.997 27.997 28.468 -0.471 RESID 92 (L): N 126.490 126.490 127.797 -1.307 RESID 92 (L): HA 4.649 4.649 4.814 -0.165 RESID 92 (L): C 174.315 174.315 175.681 -1.366 RESID 92 (L): CA 52.443 52.443 51.197 1.246 RESID 92 (L): CB 43.087 43.087 41.860 1.227 RESID 92 (L): H 8.003 8.003 8.104 -0.101 RESID 93 (P): HA 4.343 4.343 4.386 -0.043 RESID 93 (P): CB 31.556 31.556 30.715 0.841 RESID 95 (N): HA 4.501 4.501 4.549 -0.048 RESID 95 (N): C 175.480 175.480 175.336 0.144 RESID 95 (N): CA 54.749 54.749 55.119 -0.370 RESID 95 (N): CB 37.156 37.156 38.813 -1.657 RESID 96 (Q): N 117.102 117.102 117.904 -0.802 RESID 96 (Q): HA 4.358 4.358 4.337 0.021 RESID 96 (Q): C 175.891 175.891 174.112 1.779 RESID 96 (Q): CA 55.738 55.738 54.810 0.928 RESID 96 (Q): CB 31.819 31.819 29.539 2.280 RESID 96 (Q): H 7.712 7.712 7.929 -0.217 RESID 97 (A): N 121.724 121.724 123.368 -1.644 RESID 97 (A): HA 3.979 3.979 4.179 -0.200 RESID 97 (A): C 178.481 178.481 177.352 1.129 RESID 97 (A): CA 53.563 53.563 52.954 0.609 RESID 97 (A): CB 19.827 19.827 19.081 0.747 RESID 97 (A): H 7.499 7.499 7.480 0.019 RESID 98 (R): N 123.817 123.817 123.686 0.131 RESID 98 (R): HA 3.964 3.964 4.165 -0.201 RESID 98 (R): C 172.199 172.199 173.765 -1.566 RESID 98 (R): CA 53.959 53.959 55.290 -1.331 RESID 98 (R): CB 30.040 30.040 30.687 -0.647 RESID 98 (R): H 10.810 10.810 8.610 2.200 RESID 99 (A): N 115.496 115.496 119.967 -4.471 RESID 99 (A): HA 5.074 5.074 3.669 1.405 RESID 99 (A): C 175.740 175.740 174.572 1.168 RESID 99 (A): CA 51.586 51.586 50.890 0.696 RESID 99 (A): CB 23.780 23.780 20.799 2.981 RESID 99 (A): H 6.200 6.200 7.123 -0.923 RESID 100 (W): N 120.396 120.396 118.522 1.874 RESID 100 (W): HA 4.999 4.999 5.083 -0.084 RESID 100 (W): C 174.358 174.358 174.806 -0.448 RESID 100 (W): CA 57.385 57.385 56.316 1.069 RESID 100 (W): CB 33.071 33.071 33.427 -0.356 RESID 100 (W): H 9.944 9.944 9.004 0.940 RESID 101 (S): N 121.404 121.404 114.276 7.128 RESID 101 (S): HA 3.720 3.720 5.188 -1.468 RESID 101 (S): C 175.653 175.653 176.110 -0.457 RESID 101 (S): CA 57.319 57.319 55.974 1.345 RESID 101 (S): CB 62.913 62.913 65.179 -2.266 RESID 101 (S): H 8.584 8.584 8.659 -0.075 RESID 102 (W): N 121.358 121.358 126.462 -5.104 RESID 102 (W): HA 4.569 4.569 4.488 0.081 RESID 102 (W): C 178.891 178.891 177.911 0.980 RESID 102 (W): CA 61.207 61.207 61.489 -0.282 RESID 102 (W): CB 28.854 28.854 29.642 -0.788 RESID 102 (W): H 8.796 8.796 9.242 -0.446 RESID 103 (E): N 119.671 119.671 119.143 0.528 RESID 103 (E): HA 4.052 4.052 4.069 -0.017 RESID 103 (E): C 177.747 177.747 179.288 -1.541 RESID 103 (E): CA 59.691 59.691 59.384 0.307 RESID 103 (E): CB 29.645 29.645 29.582 0.063 RESID 103 (E): H 8.363 8.363 8.222 0.141 RESID 104 (F): N 121.862 121.862 120.114 1.748 RESID 104 (F): HA 4.203 4.203 4.490 -0.287 RESID 104 (F): C 177.855 177.855 176.648 1.207 RESID 104 (F): CA 61.338 61.338 60.494 0.844 RESID 104 (F): CB 39.199 39.199 39.837 -0.638 RESID 104 (F): H 8.178 8.178 8.325 -0.147 RESID 105 (I): N 120.351 120.351 121.493 -1.142 RESID 105 (I): HA 3.049 3.049 3.374 -0.325 RESID 105 (I): C 177.272 177.272 177.815 -0.543 RESID 105 (I): CA 65.557 65.557 65.477 0.080 RESID 105 (I): CB 37.947 37.947 37.574 0.373 RESID 105 (I): H 8.084 8.084 7.751 0.333 RESID 106 (K): N 117.443 117.443 118.340 -0.897 RESID 106 (K): HA 3.891 3.891 3.991 -0.100 RESID 106 (K): C 179.863 179.863 178.752 1.111 RESID 106 (K): CA 60.218 60.218 59.578 0.640 RESID 106 (K): CB 31.951 31.951 32.115 -0.164 RESID 106 (K): H 8.928 8.928 8.139 0.789 RESID 107 (N): N 119.372 119.372 117.900 1.472 RESID 107 (N): HA 4.476 4.476 4.376 0.100 RESID 107 (N): C 177.769 177.769 177.237 0.532 RESID 107 (N): CA 56.067 56.067 55.726 0.341 RESID 107 (N): CB 37.947 37.947 38.078 -0.131 RESID 107 (N): H 8.303 8.303 7.599 0.704 RESID 108 (R): N 121.312 121.312 119.193 2.119 RESID 108 (R): HA 3.883 3.883 3.872 0.011 RESID 108 (R): C 178.567 178.567 178.523 0.044 RESID 108 (R): CA 58.439 58.439 58.424 0.015 RESID 108 (R): CB 29.381 29.381 29.634 -0.253 RESID 108 (R): H 7.851 7.851 7.383 0.468 RESID 109 (L): N 117.390 117.390 119.683 -2.293 RESID 109 (L): HA 3.893 3.893 4.008 -0.115 RESID 109 (L): C 178.870 178.870 178.963 -0.093 RESID 109 (L): CA 57.385 57.385 57.501 -0.116 RESID 109 (L): CB 41.439 41.439 41.000 0.439 RESID 109 (L): H 7.625 7.625 7.415 0.210 RESID 110 (K): N 118.093 118.093 117.868 0.225 RESID 110 (K): HA 4.097 4.097 3.939 0.158 RESID 110 (K): C 178.913 178.913 178.774 0.139 RESID 110 (K): CA 58.505 58.505 59.709 -1.204 RESID 110 (K): CB 32.412 32.412 32.082 0.330 RESID 110 (K): H 7.481 7.481 7.659 -0.178 RESID 111 (E): N 118.819 118.819 118.152 0.667 RESID 111 (E): HA 4.073 4.073 4.100 -0.027 RESID 111 (E): C 177.510 177.510 177.849 -0.339 RESID 111 (E): CA 57.846 57.846 58.614 -0.768 RESID 111 (E): CB 29.842 29.842 29.038 0.804 RESID 111 (E): H 7.855 7.855 7.473 0.382 RESID 112 (L): N 118.312 118.312 119.054 -0.742 RESID 112 (L): HA 4.240 4.240 4.161 0.079 RESID 112 (L): C 176.733 176.733 178.373 -1.640 RESID 112 (L): CA 55.210 55.210 55.937 -0.727 RESID 112 (L): CB 42.362 42.362 41.735 0.627 RESID 112 (L): H 7.614 7.614 7.581 0.033 RESID 113 (N): HA 4.618 4.618 4.493 0.125 RESID 113 (N): C 173.883 173.883 175.683 -1.800 RESID 113 (N): CA 53.563 53.563 55.445 -1.882 RESID 113 (N): CB 38.145 38.145 38.745 -0.600 N HA C CA CB H RESID 33 (K): 1.742 -0.129 0.393 -0.135 0.322 -0.187 RESID 34 (E): 1.612 -0.094 0.388 -1.573 0.042 0.230 RESID 35 (E): 3.683 -0.119 ----- 0.236 -0.743 0.310 RESID 36 (K): -0.156 -0.156 0.144 0.533 1.196 -0.099 RESID 37 (K): ----- 0.261 -1.053 -0.210 -0.062 ----- RESID 38 (V): 6.197 0.182 0.803 1.492 -1.027 -0.017 RESID 39 (R): 1.725 0.397 -2.113 -0.008 2.735 0.919 RESID 40 (E): -4.268 0.430 1.034 0.018 0.456 -0.238 RESID 41 (L): -0.449 0.045 1.875 2.391 2.040 -0.402 RESID 42 (T): -2.042 -0.031 -0.215 0.648 -0.674 1.435 RESID 43 (P): ----- 0.091 1.076 0.568 -0.378 ----- RESID 44 (Q): -1.501 -0.132 1.363 0.554 0.288 -0.332 RESID 45 (E): -0.193 -0.264 0.089 0.204 1.346 -0.266 RESID 46 (L): 0.636 -0.140 -0.170 0.884 -0.396 1.001 RESID 47 (E): -1.478 0.023 0.152 -0.697 -0.404 -0.029 RESID 48 (L): 1.614 -0.077 -0.326 0.132 0.298 0.051 RESID 49 (F): -1.679 -0.419 -0.466 1.077 0.080 1.181 RESID 50 (K): -2.722 -0.318 -0.490 0.738 0.625 -0.092 RESID 51 (R): -1.925 -0.017 0.876 -0.120 0.332 -0.595 RESID 52 (A): 0.286 -0.445 0.139 0.871 1.728 0.978 RESID 53 (M): -5.544 0.064 -0.280 -1.378 -1.863 -0.173 RESID 54 (G): 0.911 ----- 0.023 1.370 ----- -0.122 RESID 55 (I): -1.046 0.452 -0.025 0.356 -0.753 0.233 RESID 56 (T): 3.464 0.172 -0.785 0.352 1.519 1.577 RESID 58 (H): ----- 0.131 1.334 -1.396 0.709 ----- RESID 59 (N): -0.679 0.418 2.519 -0.193 0.700 -0.270 RESID 60 (Y): -0.274 -0.483 -0.345 1.048 -0.289 0.241 RESID 61 (W): -0.514 0.056 1.051 0.007 -0.535 0.199 RESID 62 (Q): 1.304 0.276 1.376 0.593 0.688 0.557 RESID 63 (W): 0.274 -0.308 1.197 1.496 0.064 0.145 RESID 64 (A): 2.715 0.212 0.513 1.070 -0.292 1.129 RESID 65 (S): 0.004 0.132 0.394 0.836 -0.529 -0.041 RESID 66 (R): -2.319 -0.174 -1.006 0.314 1.212 0.157 RESID 67 (T): -7.874 0.090 -0.745 -0.605 1.848 -0.642 RESID 68 (N): -0.350 0.172 0.068 -0.027 -1.149 0.162 RESID 69 (N): -1.853 -0.334 -0.190 -0.868 -1.241 0.828 RESID 70 (F): 2.015 -0.925 -1.396 0.786 -1.408 0.399 RESID 71 (K): 6.702 0.327 -0.998 -0.314 -2.106 0.494 RESID 72 (L): 1.576 1.089 0.062 -1.866 3.453 -0.226 RESID 73 (L): 2.882 0.168 -0.963 -0.943 0.726 1.238 RESID 74 (T): -6.637 0.657 -1.624 -2.592 1.144 0.502 RESID 75 (D): -0.920 0.657 1.681 -0.854 0.090 -0.216 RESID 76 (G): -1.790 ----- -1.097 -1.005 ----- 0.522 RESID 77 (E): 4.604 0.009 1.246 3.576 -0.298 1.398 RESID 78 (W): 5.398 0.203 -0.111 2.236 2.644 1.745 RESID 79 (V): 5.685 1.222 -0.144 -1.359 2.524 1.579 RESID 80 (W): -1.013 0.970 -1.300 2.472 1.771 1.907 RESID 81 (V): -0.439 -0.005 0.260 0.115 -0.068 -0.158 RESID 82 (E): -0.140 -0.109 -1.243 1.271 0.276 -0.052 RESID 83 (G): 2.578 ----- 1.288 -0.162 ----- 0.161 RESID 84 (Y): -0.668 -0.038 -0.873 1.827 -1.356 1.008 RESID 85 (E): -0.088 -0.819 0.581 1.182 -0.971 0.763 RESID 86 (E): -1.049 -0.106 -0.489 -0.278 0.111 0.052 RESID 87 (H): 2.523 -0.344 0.301 1.292 2.284 0.435 RESID 88 (I): 0.296 -1.560 -0.565 0.699 -0.851 -0.403 RESID 89 (G): ----- ----- -0.556 -0.039 ----- ----- RESID 90 (K): -3.164 -0.108 0.097 -0.318 1.313 -0.763 RESID 91 (Q): ----- 0.030 -0.202 -0.032 -0.471 ----- RESID 92 (L): -1.307 -0.165 -1.366 1.246 1.227 -0.101 RESID 93 (P): ----- -0.043 ----- ----- 0.841 ----- RESID 95 (N): ----- -0.048 0.144 -0.370 -1.657 ----- RESID 96 (Q): -0.802 0.021 1.779 0.928 2.280 -0.217 RESID 97 (A): -1.644 -0.200 1.129 0.609 0.747 0.019 RESID 98 (R): 0.131 -0.201 -1.566 -1.331 -0.647 2.200 RESID 99 (A): -4.471 1.405 1.168 0.696 2.981 -0.923 RESID 100 (W): 1.874 -0.084 -0.448 1.069 -0.356 0.940 RESID 101 (S): 7.128 -1.468 -0.457 1.345 -2.266 -0.075 RESID 102 (W): -5.104 0.081 0.980 -0.282 -0.788 -0.446 RESID 103 (E): 0.528 -0.017 -1.541 0.307 0.063 0.141 RESID 104 (F): 1.748 -0.287 1.207 0.844 -0.638 -0.147 RESID 105 (I): -1.142 -0.325 -0.543 0.080 0.373 0.333 RESID 106 (K): -0.897 -0.100 1.111 0.640 -0.164 0.789 RESID 107 (N): 1.472 0.100 0.532 0.341 -0.131 0.704 RESID 108 (R): 2.119 0.011 0.044 0.015 -0.253 0.468 RESID 109 (L): -2.293 -0.115 -0.093 -0.116 0.439 0.210 RESID 110 (K): 0.225 0.158 0.139 -1.204 0.330 -0.178 RESID 111 (E): 0.667 -0.027 -0.339 -0.768 0.804 0.382 RESID 112 (L): -0.742 0.079 -1.640 -0.727 0.627 0.033 RESID 113 (N): ----- 0.125 -1.800 -1.882 -0.600 ----- DATA CS_STAT_INFO N RMS: 2.842 ppm Count: 72 Average Difference: -0.025 +/- 2.862 ppm DATA CS_STAT_INFO HA RMS: 0.455 ppm Count: 84 Average Difference: -0.026 +/- 0.457 ppm DATA CS_STAT_INFO C RMS: 0.970 ppm Count: 78 Average Difference: -0.013 +/- 0.976 ppm DATA CS_STAT_INFO CA RMS: 1.083 ppm Count: 79 Average Difference: -0.234 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 1.225 ppm Count: 76 Average Difference: -0.252 +/- 1.207 ppm DATA CS_STAT_INFO HN RMS: 0.722 ppm Count: 72 Average Difference: -0.308 +/- 0.658 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 32 (E): N 121.770 121.770 124.497 -2.727 RESID 32 (E): HA 4.272 4.272 4.518 -0.246 RESID 32 (E): C 176.387 176.387 176.142 0.245 RESID 32 (E): CA 56.858 56.858 56.381 0.477 RESID 32 (E): CB 30.106 30.106 30.907 -0.801 RESID 32 (E): H 8.340 8.340 8.810 -0.470 RESID 33 (K): N 122.091 122.091 123.557 -1.466 RESID 33 (K): HA 4.345 4.345 4.364 -0.019 RESID 33 (K): C 176.344 176.344 176.484 -0.140 RESID 33 (K): CA 56.067 56.067 56.766 -0.699 RESID 33 (K): CB 33.203 33.203 33.322 -0.119 RESID 33 (K): H 8.244 8.244 8.534 -0.290 RESID 34 (E): N 122.320 122.320 120.051 2.269 RESID 34 (E): HA 4.339 4.339 4.211 0.128 RESID 34 (E): C 176.279 176.279 175.934 0.345 RESID 34 (E): CA 56.133 56.133 57.126 -0.993 RESID 34 (E): CB 30.501 30.501 30.162 0.339 RESID 34 (E): H 8.355 8.355 8.291 0.064 RESID 35 (E): N 122.961 122.961 120.185 2.776 RESID 35 (E): HA 4.347 4.347 4.496 -0.149 RESID 35 (E): CA 56.462 56.462 56.162 0.300 RESID 35 (E): CB 30.435 30.435 31.615 -1.180 RESID 35 (E): H 8.434 8.434 8.653 -0.219 RESID 36 (K): N 123.420 123.420 127.273 -3.853 RESID 36 (K): HA 4.397 4.397 4.322 0.075 RESID 36 (K): C 176.107 176.107 176.297 -0.190 RESID 36 (K): CA 56.528 56.528 56.150 0.378 RESID 36 (K): CB 32.873 32.873 31.602 1.271 RESID 36 (K): H 8.439 8.439 8.622 -0.183 RESID 37 (K): HA 4.493 4.493 4.320 0.173 RESID 37 (K): C 175.632 175.632 176.054 -0.422 RESID 37 (K): CA 56.067 56.067 56.327 -0.260 RESID 37 (K): CB 33.269 33.269 33.611 -0.342 RESID 38 (V): N 122.379 122.379 118.978 3.401 RESID 38 (V): HA 4.626 4.626 4.465 0.161 RESID 38 (V): C 175.718 175.718 176.004 -0.286 RESID 38 (V): CA 62.459 62.459 60.725 1.734 RESID 38 (V): CB 33.137 33.137 33.005 0.133 RESID 38 (V): H 8.106 8.106 8.178 -0.072 RESID 39 (R): N 123.328 123.328 122.400 0.928 RESID 39 (R): HA 4.957 4.957 4.627 0.330 RESID 39 (R): C 174.336 174.336 175.732 -1.396 RESID 39 (R): CA 54.090 54.090 55.444 -1.354 RESID 39 (R): CB 33.071 33.071 31.300 1.771 RESID 39 (R): H 9.009 9.009 8.652 0.357 RESID 40 (E): N 118.231 118.231 119.102 -0.871 RESID 40 (E): HA 4.609 4.609 4.412 0.197 RESID 40 (E): C 177.618 177.618 176.328 1.290 RESID 40 (E): CA 56.528 56.528 55.806 0.722 RESID 40 (E): CB 30.633 30.633 30.290 0.344 RESID 40 (E): H 8.379 8.379 8.356 0.023 RESID 41 (L): N 122.732 122.732 122.572 0.160 RESID 41 (L): HA 4.504 4.504 4.593 -0.089 RESID 41 (L): C 178.611 178.611 176.942 1.669 RESID 41 (L): CA 56.462 56.462 54.116 2.346 RESID 41 (L): CB 41.509 41.509 41.957 -0.448 RESID 41 (L): H 8.146 8.146 8.546 -0.400 RESID 42 (T): N 114.255 114.255 115.540 -1.285 RESID 42 (T): HA 4.666 4.666 4.640 0.026 RESID 42 (T): C 173.883 173.883 174.256 -0.373 RESID 42 (T): CA 60.086 60.086 59.763 0.323 RESID 42 (T): CB 68.191 68.191 68.871 -0.680 RESID 42 (T): H 9.198 9.198 7.968 1.230 RESID 43 (P): HA 4.284 4.284 4.292 -0.008 RESID 43 (P): C 179.690 179.690 178.629 1.061 RESID 43 (P): CA 65.885 65.885 65.301 0.584 RESID 43 (P): CB 31.556 31.556 31.817 -0.261 RESID 44 (Q): N 116.307 116.307 118.183 -1.876 RESID 44 (Q): HA 4.036 4.036 4.370 -0.334 RESID 44 (Q): C 179.237 179.237 178.116 1.121 RESID 44 (Q): CA 59.559 59.559 58.910 0.649 RESID 44 (Q): CB 27.866 27.866 27.709 0.157 RESID 44 (Q): H 8.256 8.256 8.746 -0.490 RESID 45 (E): N 121.312 121.312 119.366 1.946 RESID 45 (E): HA 3.922 3.922 4.221 -0.299 RESID 45 (E): C 178.827 178.827 178.707 0.120 RESID 45 (E): CA 59.230 59.230 58.959 0.271 RESID 45 (E): CB 30.567 30.567 29.555 1.012 RESID 45 (E): H 7.883 7.883 8.336 -0.453 RESID 46 (L): N 120.441 120.441 120.511 -0.070 RESID 46 (L): HA 4.041 4.041 4.134 -0.093 RESID 46 (L): C 178.567 178.567 178.391 0.176 RESID 46 (L): CA 57.846 57.846 57.593 0.254 RESID 46 (L): CB 41.044 41.044 41.678 -0.634 RESID 46 (L): H 8.649 8.649 7.762 0.887 RESID 47 (E): N 118.750 118.750 119.441 -0.691 RESID 47 (E): HA 3.926 3.926 3.858 0.068 RESID 47 (E): C 179.129 179.129 178.955 0.174 RESID 47 (E): CA 59.493 59.493 59.341 0.152 RESID 47 (E): CB 29.052 29.052 28.935 0.117 RESID 47 (E): H 7.795 7.795 8.002 -0.207 RESID 48 (L): N 119.856 119.856 118.059 1.797 RESID 48 (L): HA 4.003 4.003 4.117 -0.114 RESID 48 (L): C 178.136 178.136 178.393 -0.257 RESID 48 (L): CA 58.373 58.373 57.624 0.749 RESID 48 (L): CB 41.703 41.703 41.582 0.121 RESID 48 (L): H 7.723 7.723 7.534 0.189 RESID 49 (F): N 119.456 119.456 121.474 -2.018 RESID 49 (F): HA 3.539 3.539 4.070 -0.531 RESID 49 (F): C 176.128 176.128 176.437 -0.309 RESID 49 (F): CA 62.590 62.590 61.630 0.960 RESID 49 (F): CB 39.331 39.331 39.430 -0.099 RESID 49 (F): H 8.539 8.539 7.930 0.609 RESID 50 (K): N 116.445 116.445 119.412 -2.967 RESID 50 (K): HA 3.260 3.260 3.655 -0.395 RESID 50 (K): C 178.287 178.287 178.533 -0.246 RESID 50 (K): CA 59.955 59.955 58.822 1.133 RESID 50 (K): CB 32.544 32.544 31.664 0.880 RESID 50 (K): H 8.370 8.370 7.945 0.425 RESID 51 (R): N 117.793 117.793 120.006 -2.213 RESID 51 (R): HA 3.936 3.936 3.893 0.043 RESID 51 (R): C 179.237 179.237 177.727 1.510 RESID 51 (R): CA 58.637 58.637 58.405 0.232 RESID 51 (R): CB 30.304 30.304 29.578 0.726 RESID 51 (R): H 7.827 7.827 8.277 -0.450 RESID 52 (A): N 121.083 121.083 120.969 0.114 RESID 52 (A): HA 3.553 3.553 3.985 -0.432 RESID 52 (A): C 178.460 178.460 178.950 -0.490 RESID 52 (A): CA 54.815 54.815 54.183 0.632 RESID 52 (A): CB 20.420 20.420 18.195 2.225 RESID 52 (A): H 8.445 8.445 6.947 1.498 RESID 53 (M): N 110.557 110.557 115.534 -4.977 RESID 53 (M): HA 4.064 4.064 3.950 0.114 RESID 53 (M): C 176.430 176.430 176.788 -0.358 RESID 53 (M): CA 53.168 53.168 54.572 -1.404 RESID 53 (M): CB 30.435 30.435 32.438 -2.003 RESID 53 (M): H 7.357 7.357 7.163 0.194 RESID 54 (G): N 108.400 108.400 107.298 1.102 RESID 54 (G): C 174.595 174.595 175.012 -0.417 RESID 54 (G): CA 46.645 46.645 45.198 1.447 RESID 54 (G): H 7.365 7.365 7.320 0.045 RESID 55 (I): N 120.881 120.881 119.860 1.021 RESID 55 (I): HA 4.159 4.159 3.783 0.376 RESID 55 (I): C 175.826 175.826 175.581 0.245 RESID 55 (I): CA 62.459 62.459 61.727 0.732 RESID 55 (I): CB 36.234 36.234 36.798 -0.564 RESID 55 (I): H 7.811 7.811 7.365 0.446 RESID 56 (T): N 124.199 124.199 120.060 4.139 RESID 56 (T): HA 4.931 4.931 4.809 0.122 RESID 56 (T): C 173.451 173.451 174.029 -0.578 RESID 56 (T): CA 59.296 59.296 58.757 0.539 RESID 56 (T): CB 70.311 70.311 69.493 0.818 RESID 56 (T): H 9.650 9.650 7.982 1.668 RESID 58 (H): HA 4.630 4.630 4.597 0.033 RESID 58 (H): C 176.776 176.776 175.819 0.957 RESID 58 (H): CA 58.044 58.044 58.895 -0.852 RESID 58 (H): CB 30.963 30.963 29.946 1.017 RESID 59 (N): N 115.116 115.116 115.858 -0.742 RESID 59 (N): HA 5.147 5.147 4.750 0.397 RESID 59 (N): C 177.574 177.574 174.589 2.985 RESID 59 (N): CA 52.048 52.048 52.492 -0.444 RESID 59 (N): CB 38.935 38.935 38.676 0.259 RESID 59 (N): H 7.727 7.727 7.940 -0.213 RESID 60 (Y): N 121.999 121.999 121.729 0.270 RESID 60 (Y): HA 3.876 3.876 4.295 -0.419 RESID 60 (Y): C 177.143 177.143 176.727 0.416 RESID 60 (Y): CA 63.513 63.513 61.747 1.766 RESID 60 (Y): CB 39.067 39.067 38.977 0.090 RESID 60 (Y): H 7.874 7.874 7.755 0.119 RESID 61 (W): N 117.167 117.167 118.806 -1.639 RESID 61 (W): HA 4.468 4.468 4.387 0.081 RESID 61 (W): C 179.086 179.086 177.974 1.112 RESID 61 (W): CA 59.757 59.757 59.695 0.062 RESID 61 (W): CB 27.866 27.866 28.244 -0.378 RESID 61 (W): H 8.573 8.573 8.211 0.362 RESID 62 (Q): N 122.412 122.412 121.039 1.373 RESID 62 (Q): HA 3.889 3.889 3.561 0.328 RESID 62 (Q): C 179.301 179.301 177.574 1.727 RESID 62 (Q): CA 58.900 58.900 58.934 -0.035 RESID 62 (Q): CB 28.063 28.063 27.466 0.597 RESID 62 (Q): H 7.646 7.646 6.930 0.716 RESID 63 (W): N 120.685 120.685 119.949 0.736 RESID 63 (W): HA 3.967 3.967 4.164 -0.197 RESID 63 (W): C 179.323 179.323 178.115 1.208 RESID 63 (W): CA 61.338 61.338 60.831 0.507 RESID 63 (W): CB 29.447 29.447 29.140 0.307 RESID 63 (W): H 7.803 7.803 7.487 0.316 RESID 64 (A): N 126.215 126.215 121.681 4.534 RESID 64 (A): HA 3.140 3.140 3.184 -0.044 RESID 64 (A): C 179.625 179.625 179.323 0.302 RESID 64 (A): CA 55.738 55.738 54.547 1.191 RESID 64 (A): CB 17.587 17.587 17.985 -0.398 RESID 64 (A): H 9.405 9.405 8.037 1.368 RESID 65 (S): N 112.913 112.913 113.150 -0.237 RESID 65 (S): HA 4.293 4.293 4.217 0.076 RESID 65 (S): C 177.359 177.359 177.179 0.180 RESID 65 (S): CA 61.207 61.207 60.664 0.542 RESID 65 (S): CB 62.459 62.459 63.043 -0.584 RESID 65 (S): H 7.708 7.708 8.168 -0.460 RESID 66 (R): N 119.568 119.568 121.532 -1.964 RESID 66 (R): HA 4.026 4.026 4.175 -0.149 RESID 66 (R): C 176.279 176.279 177.184 -0.905 RESID 66 (R): CA 58.241 58.241 57.996 0.245 RESID 66 (R): CB 31.424 31.424 30.343 1.081 RESID 66 (R): H 7.569 7.569 7.732 -0.163 RESID 67 (T): N 102.542 102.542 110.370 -7.828 RESID 67 (T): HA 4.628 4.628 4.416 0.212 RESID 67 (T): C 172.933 172.933 173.707 -0.774 RESID 67 (T): CA 59.889 59.889 60.698 -0.809 RESID 67 (T): CB 69.907 69.907 68.246 1.661 RESID 67 (T): H 7.219 7.219 7.703 -0.484 RESID 68 (N): N 119.752 119.752 120.478 -0.726 RESID 68 (N): HA 4.419 4.419 4.260 0.159 RESID 68 (N): C 174.790 174.790 174.733 0.057 RESID 68 (N): CA 53.893 53.893 54.189 -0.296 RESID 68 (N): CB 36.102 36.102 37.133 -1.031 RESID 68 (N): H 7.683 7.683 7.595 0.088 RESID 69 (N): N 112.265 112.265 115.182 -2.917 RESID 69 (N): HA 3.884 3.884 4.353 -0.469 RESID 69 (N): C 174.120 174.120 174.434 -0.314 RESID 69 (N): CA 54.024 54.024 54.799 -0.775 RESID 69 (N): CB 36.366 36.366 37.561 -1.195 RESID 69 (N): H 9.491 9.491 8.670 0.821 RESID 70 (F): N 113.274 113.274 110.375 2.899 RESID 70 (F): HA 3.230 3.230 4.050 -0.820 RESID 70 (F): C 174.747 174.747 175.529 -0.782 RESID 70 (F): CA 60.021 60.021 59.091 0.930 RESID 70 (F): CB 35.114 35.114 36.385 -1.271 RESID 70 (F): H 7.639 7.639 7.434 0.205 RESID 71 (K): N 125.023 125.023 121.662 3.361 RESID 71 (K): HA 4.611 4.611 4.425 0.186 RESID 71 (K): C 174.401 174.401 174.824 -0.423 RESID 71 (K): CA 55.079 55.079 55.162 -0.083 RESID 71 (K): CB 29.974 29.974 30.793 -0.819 RESID 71 (K): H 8.106 8.106 8.000 0.106 RESID 72 (L): N 121.587 121.587 120.206 1.381 RESID 72 (L): HA 5.015 5.015 4.150 0.865 RESID 72 (L): C 176.107 176.107 176.069 0.038 RESID 72 (L): CA 52.707 52.707 53.754 -1.046 RESID 72 (L): CB 45.195 45.195 42.541 2.654 RESID 72 (L): H 7.281 7.281 7.155 0.126 RESID 73 (L): N 123.878 123.878 119.593 4.285 RESID 73 (L): HA 4.683 4.683 4.523 0.160 RESID 73 (L): C 174.574 174.574 175.364 -0.790 RESID 73 (L): CA 52.707 52.707 54.024 -1.317 RESID 73 (L): CB 45.459 45.459 45.197 0.263 RESID 73 (L): H 8.790 8.790 7.640 1.150 RESID 74 (T): N 108.774 108.774 114.469 -5.695 RESID 74 (T): HA 5.283 5.283 4.564 0.719 RESID 74 (T): C 170.710 170.710 172.640 -1.930 RESID 74 (T): CA 58.769 58.769 61.851 -3.082 RESID 74 (T): CB 72.079 72.079 70.758 1.321 RESID 74 (T): H 8.798 8.798 8.206 0.592 RESID 75 (D): N 123.878 123.878 125.553 -1.675 RESID 75 (D): HA 5.542 5.542 4.939 0.603 RESID 75 (D): C 178.330 178.330 176.618 1.712 RESID 75 (D): CA 52.707 52.707 53.755 -1.048 RESID 75 (D): CB 42.297 42.297 42.531 -0.233 RESID 75 (D): H 8.368 8.368 8.767 -0.399 RESID 76 (G): N 109.407 109.407 111.049 -1.642 RESID 76 (G): C 173.430 173.430 174.397 -0.967 RESID 76 (G): CA 45.393 45.393 46.469 -1.076 RESID 76 (G): H 9.217 9.217 8.772 0.445 RESID 77 (E): N 122.228 122.228 117.834 4.394 RESID 77 (E): HA 4.896 4.896 4.874 0.022 RESID 77 (E): C 176.668 176.668 175.375 1.293 RESID 77 (E): CA 58.505 58.505 54.858 3.647 RESID 77 (E): CB 32.610 32.610 33.342 -0.732 RESID 77 (E): H 9.393 9.393 7.951 1.442 RESID 78 (W): N 124.818 124.818 118.040 6.778 RESID 78 (W): HA 5.032 5.032 4.985 0.047 RESID 78 (W): C 175.545 175.545 176.013 -0.468 RESID 78 (W): CA 57.714 57.714 54.647 3.067 RESID 78 (W): CB 32.544 32.544 29.739 2.805 RESID 78 (W): H 10.541 10.541 8.648 1.893 RESID 79 (V): N 125.756 125.756 120.174 5.582 RESID 79 (V): HA 5.248 5.248 3.980 1.268 RESID 79 (V): C 174.747 174.747 174.862 -0.115 RESID 79 (V): CA 60.765 60.765 62.035 -1.270 RESID 79 (V): CB 34.455 34.455 31.916 2.539 RESID 79 (V): H 9.838 9.838 8.246 1.592 RESID 80 (W): N 124.199 124.199 124.674 -0.475 RESID 80 (W): HA 5.679 5.679 4.621 1.058 RESID 80 (W): C 173.235 173.235 173.999 -0.764 RESID 80 (W): CA 57.055 57.055 54.731 2.324 RESID 80 (W): CB 32.478 32.478 30.570 1.909 RESID 80 (W): H 9.172 9.172 7.200 1.972 RESID 81 (V): N 120.547 120.547 119.174 1.373 RESID 81 (V): HA 4.208 4.208 4.247 -0.039 RESID 81 (V): C 176.107 176.107 176.372 -0.265 RESID 81 (V): CA 61.536 61.536 60.514 1.022 RESID 81 (V): CB 32.544 32.544 34.213 -1.669 RESID 81 (V): H 8.228 8.228 8.075 0.153 RESID 82 (E): N 129.330 129.330 128.367 0.963 RESID 82 (E): HA 4.071 4.071 4.032 0.039 RESID 82 (E): C 176.128 176.128 177.416 -1.288 RESID 82 (E): CA 59.559 59.559 58.745 0.814 RESID 82 (E): CB 30.304 30.304 29.990 0.314 RESID 82 (E): H 8.592 8.592 8.773 -0.181 RESID 83 (G): N 115.738 115.738 113.391 2.347 RESID 83 (G): C 176.236 176.236 175.016 1.220 RESID 83 (G): CA 45.195 45.195 45.366 -0.171 RESID 83 (G): H 9.123 9.123 9.109 0.014 RESID 84 (Y): N 120.121 120.121 120.853 -0.732 RESID 84 (Y): HA 4.389 4.389 4.489 -0.100 RESID 84 (Y): C 175.329 175.329 176.803 -1.474 RESID 84 (Y): CA 58.241 58.241 56.737 1.504 RESID 84 (Y): CB 36.234 36.234 37.465 -1.230 RESID 84 (Y): H 8.829 8.829 8.113 0.716 RESID 85 (E): N 121.404 121.404 120.259 1.145 RESID 85 (E): HA 2.983 2.983 3.749 -0.766 RESID 85 (E): C 178.848 178.848 178.041 0.807 RESID 85 (E): CA 60.416 60.416 58.899 1.517 RESID 85 (E): CB 27.536 27.536 28.761 -1.225 RESID 85 (E): H 9.141 9.141 8.679 0.462 RESID 86 (E): N 118.114 118.114 118.553 -0.439 RESID 86 (E): HA 3.927 3.927 4.279 -0.352 RESID 86 (E): C 176.776 176.776 177.256 -0.480 RESID 86 (E): CA 57.978 57.978 57.382 0.597 RESID 86 (E): CB 29.249 29.249 29.561 -0.312 RESID 86 (E): H 8.604 8.604 8.409 0.195 RESID 87 (H): N 117.252 117.252 117.459 -0.207 RESID 87 (H): HA 4.125 4.125 4.683 -0.558 RESID 87 (H): C 176.517 176.517 174.591 1.926 RESID 87 (H): CA 56.924 56.924 55.972 0.952 RESID 87 (H): CB 32.742 32.742 30.093 2.649 RESID 87 (H): H 8.084 8.084 7.637 0.447 RESID 88 (I): N 120.900 120.900 120.467 0.433 RESID 88 (I): HA 2.302 2.302 4.321 -2.019 RESID 88 (I): C 176.560 176.560 175.953 0.607 RESID 88 (I): CA 64.040 64.040 61.236 2.804 RESID 88 (I): CB 37.222 37.222 39.098 -1.876 RESID 88 (I): H 7.186 7.186 7.193 -0.007 RESID 89 (G): C 173.646 173.646 174.147 -0.501 RESID 89 (G): CA 45.261 45.261 45.337 -0.076 RESID 90 (K): N 119.499 119.499 122.159 -2.660 RESID 90 (K): HA 4.373 4.373 4.193 0.180 RESID 90 (K): C 175.567 175.567 175.952 -0.385 RESID 90 (K): CA 54.815 54.815 55.739 -0.924 RESID 90 (K): CB 33.730 33.730 32.056 1.675 RESID 90 (K): H 7.124 7.124 7.911 -0.787 RESID 91 (Q): HA 4.465 4.465 4.052 0.413 RESID 91 (Q): C 174.876 174.876 175.511 -0.635 RESID 91 (Q): CA 55.210 55.210 56.738 -1.528 RESID 91 (Q): CB 27.997 27.997 28.457 -0.460 RESID 92 (L): N 126.490 126.490 127.655 -1.165 RESID 92 (L): HA 4.649 4.649 4.895 -0.246 RESID 92 (L): C 174.315 174.315 175.284 -0.969 RESID 92 (L): CA 52.443 52.443 51.681 0.762 RESID 92 (L): CB 43.087 43.087 43.244 -0.157 RESID 92 (L): H 8.003 8.003 8.057 -0.054 RESID 93 (P): HA 4.343 4.343 4.498 -0.155 RESID 93 (P): CB 31.556 31.556 32.449 -0.893 RESID 95 (N): HA 4.501 4.501 4.534 -0.033 RESID 95 (N): C 175.480 175.480 175.887 -0.407 RESID 95 (N): CA 54.749 54.749 54.965 -0.216 RESID 95 (N): CB 37.156 37.156 38.499 -1.343 RESID 96 (Q): N 117.102 117.102 117.028 0.074 RESID 96 (Q): HA 4.358 4.358 4.389 -0.031 RESID 96 (Q): C 175.891 175.891 173.956 1.935 RESID 96 (Q): CA 55.738 55.738 54.551 1.187 RESID 96 (Q): CB 31.819 31.819 28.419 3.400 RESID 96 (Q): H 7.712 7.712 8.118 -0.406 RESID 97 (A): N 121.724 121.724 123.004 -1.280 RESID 97 (A): HA 3.979 3.979 4.447 -0.468 RESID 97 (A): C 178.481 178.481 177.329 1.152 RESID 97 (A): CA 53.563 53.563 51.682 1.881 RESID 97 (A): CB 19.827 19.827 19.490 0.337 RESID 97 (A): H 7.499 7.499 7.099 0.400 RESID 98 (R): N 123.817 123.817 124.601 -0.784 RESID 98 (R): HA 3.964 3.964 4.096 -0.132 RESID 98 (R): C 172.199 172.199 173.774 -1.575 RESID 98 (R): CA 53.959 53.959 54.876 -0.917 RESID 98 (R): CB 30.040 30.040 29.508 0.532 RESID 98 (R): H 10.810 10.810 8.554 2.256 RESID 99 (A): N 115.496 115.496 120.863 -5.367 RESID 99 (A): HA 5.074 5.074 3.641 1.433 RESID 99 (A): C 175.740 175.740 174.461 1.279 RESID 99 (A): CA 51.586 51.586 51.153 0.433 RESID 99 (A): CB 23.780 23.780 20.676 3.104 RESID 99 (A): H 6.200 6.200 6.719 -0.519 RESID 100 (W): N 120.396 120.396 119.138 1.258 RESID 100 (W): HA 4.999 4.999 5.318 -0.319 RESID 100 (W): C 174.358 174.358 174.246 0.112 RESID 100 (W): CA 57.385 57.385 55.219 2.166 RESID 100 (W): CB 33.071 33.071 33.311 -0.240 RESID 100 (W): H 9.944 9.944 8.982 0.962 RESID 101 (S): N 121.404 121.404 113.065 8.339 RESID 101 (S): HA 3.720 3.720 5.154 -1.434 RESID 101 (S): C 175.653 175.653 175.428 0.225 RESID 101 (S): CA 57.319 57.319 57.033 0.286 RESID 101 (S): CB 62.913 62.913 65.159 -2.246 RESID 101 (S): H 8.584 8.584 8.825 -0.241 RESID 102 (W): N 121.358 121.358 123.932 -2.574 RESID 102 (W): HA 4.569 4.569 4.428 0.141 RESID 102 (W): C 178.891 178.891 177.902 0.989 RESID 102 (W): CA 61.207 61.207 61.431 -0.224 RESID 102 (W): CB 28.854 28.854 29.651 -0.796 RESID 102 (W): H 8.796 8.796 9.190 -0.394 RESID 103 (E): N 119.671 119.671 118.182 1.489 RESID 103 (E): HA 4.052 4.052 4.245 -0.193 RESID 103 (E): C 177.747 177.747 178.755 -1.008 RESID 103 (E): CA 59.691 59.691 59.569 0.122 RESID 103 (E): CB 29.645 29.645 28.805 0.841 RESID 103 (E): H 8.363 8.363 8.915 -0.552 RESID 104 (F): N 121.862 121.862 120.997 0.865 RESID 104 (F): HA 4.203 4.203 4.512 -0.309 RESID 104 (F): C 177.855 177.855 176.745 1.110 RESID 104 (F): CA 61.338 61.338 59.922 1.416 RESID 104 (F): CB 39.199 39.199 39.679 -0.480 RESID 104 (F): H 8.178 8.178 8.132 0.046 RESID 105 (I): N 120.351 120.351 121.355 -1.004 RESID 105 (I): HA 3.049 3.049 3.122 -0.073 RESID 105 (I): C 177.272 177.272 178.094 -0.822 RESID 105 (I): CA 65.557 65.557 65.557 -0.000 RESID 105 (I): CB 37.947 37.947 37.572 0.375 RESID 105 (I): H 8.084 8.084 7.969 0.115 RESID 106 (K): N 117.443 117.443 118.245 -0.802 RESID 106 (K): HA 3.891 3.891 3.963 -0.072 RESID 106 (K): C 179.863 179.863 178.795 1.068 RESID 106 (K): CA 60.218 60.218 59.590 0.628 RESID 106 (K): CB 31.951 31.951 32.120 -0.169 RESID 106 (K): H 8.928 8.928 7.870 1.058 RESID 107 (N): N 119.372 119.372 118.422 0.950 RESID 107 (N): HA 4.476 4.476 4.388 0.088 RESID 107 (N): C 177.769 177.769 177.558 0.211 RESID 107 (N): CA 56.067 56.067 56.484 -0.417 RESID 107 (N): CB 37.947 37.947 38.536 -0.589 RESID 107 (N): H 8.303 8.303 7.670 0.633 RESID 108 (R): N 121.312 121.312 118.798 2.514 RESID 108 (R): HA 3.883 3.883 4.069 -0.186 RESID 108 (R): C 178.567 178.567 178.648 -0.081 RESID 108 (R): CA 58.439 58.439 57.556 0.883 RESID 108 (R): CB 29.381 29.381 29.721 -0.340 RESID 108 (R): H 7.851 7.851 7.774 0.077 RESID 109 (L): N 117.390 117.390 120.306 -2.916 RESID 109 (L): HA 3.893 3.893 4.081 -0.188 RESID 109 (L): C 178.870 178.870 178.388 0.482 RESID 109 (L): CA 57.385 57.385 57.194 0.191 RESID 109 (L): CB 41.439 41.439 41.689 -0.250 RESID 109 (L): H 7.625 7.625 7.846 -0.221 RESID 110 (K): N 118.093 118.093 118.000 0.093 RESID 110 (K): HA 4.097 4.097 4.075 0.022 RESID 110 (K): C 178.913 178.913 178.842 0.071 RESID 110 (K): CA 58.505 58.505 59.256 -0.751 RESID 110 (K): CB 32.412 32.412 32.239 0.173 RESID 110 (K): H 7.481 7.481 8.093 -0.612 RESID 111 (E): N 118.819 118.819 118.453 0.366 RESID 111 (E): HA 4.073 4.073 4.053 0.020 RESID 111 (E): C 177.510 177.510 177.522 -0.012 RESID 111 (E): CA 57.846 57.846 58.760 -0.914 RESID 111 (E): CB 29.842 29.842 29.652 0.190 RESID 111 (E): H 7.855 7.855 7.699 0.156 RESID 112 (L): N 118.312 118.312 111.617 6.695 RESID 112 (L): HA 4.240 4.240 4.680 -0.440 RESID 112 (L): C 176.733 176.733 176.402 0.331 RESID 112 (L): CA 55.210 55.210 53.652 1.558 RESID 112 (L): CB 42.362 42.362 41.347 1.015 RESID 112 (L): H 7.614 7.614 7.159 0.455 RESID 113 (N): HA 4.618 4.618 4.729 -0.111 RESID 113 (N): C 173.883 173.883 174.520 -0.637 RESID 113 (N): CA 53.563 53.563 52.216 1.347 RESID 113 (N): CB 38.145 38.145 38.580 -0.435 N HA C CA CB H RESID 33 (K): -1.466 -0.019 -0.140 -0.699 -0.119 -0.290 RESID 34 (E): 2.269 0.128 0.345 -0.993 0.339 0.064 RESID 35 (E): 2.776 -0.149 ----- 0.300 -1.180 -0.219 RESID 36 (K): -3.853 0.075 -0.190 0.378 1.271 -0.183 RESID 37 (K): ----- 0.173 -0.422 -0.260 -0.342 ----- RESID 38 (V): 3.401 0.161 -0.286 1.734 0.133 -0.072 RESID 39 (R): 0.928 0.330 -1.396 -1.354 1.771 0.357 RESID 40 (E): -0.871 0.197 1.290 0.722 0.344 0.023 RESID 41 (L): 0.160 -0.089 1.669 2.346 -0.448 -0.400 RESID 42 (T): -1.285 0.026 -0.373 0.323 -0.680 1.230 RESID 43 (P): ----- -0.008 1.061 0.584 -0.261 ----- RESID 44 (Q): -1.876 -0.334 1.121 0.649 0.157 -0.490 RESID 45 (E): 1.946 -0.299 0.120 0.271 1.012 -0.453 RESID 46 (L): -0.070 -0.093 0.176 0.254 -0.634 0.887 RESID 47 (E): -0.691 0.068 0.174 0.152 0.117 -0.207 RESID 48 (L): 1.797 -0.114 -0.257 0.749 0.121 0.189 RESID 49 (F): -2.018 -0.531 -0.309 0.960 -0.099 0.609 RESID 50 (K): -2.967 -0.395 -0.246 1.133 0.880 0.425 RESID 51 (R): -2.213 0.043 1.510 0.232 0.726 -0.450 RESID 52 (A): 0.114 -0.432 -0.490 0.632 2.225 1.498 RESID 53 (M): -4.977 0.114 -0.358 -1.404 -2.003 0.194 RESID 54 (G): 1.102 ----- -0.417 1.447 ----- 0.045 RESID 55 (I): 1.021 0.376 0.245 0.732 -0.564 0.446 RESID 56 (T): 4.139 0.122 -0.578 0.539 0.818 1.668 RESID 58 (H): ----- 0.033 0.957 -0.852 1.017 ----- RESID 59 (N): -0.742 0.397 2.985 -0.444 0.259 -0.213 RESID 60 (Y): 0.270 -0.419 0.416 1.766 0.090 0.119 RESID 61 (W): -1.639 0.081 1.112 0.062 -0.378 0.362 RESID 62 (Q): 1.373 0.328 1.727 -0.035 0.597 0.716 RESID 63 (W): 0.736 -0.197 1.208 0.507 0.307 0.316 RESID 64 (A): 4.534 -0.044 0.302 1.191 -0.398 1.368 RESID 65 (S): -0.237 0.076 0.180 0.542 -0.584 -0.460 RESID 66 (R): -1.964 -0.149 -0.905 0.245 1.081 -0.163 RESID 67 (T): -7.828 0.212 -0.774 -0.809 1.661 -0.484 RESID 68 (N): -0.726 0.159 0.057 -0.296 -1.031 0.088 RESID 69 (N): -2.917 -0.469 -0.314 -0.775 -1.195 0.821 RESID 70 (F): 2.899 -0.820 -0.782 0.930 -1.271 0.205 RESID 71 (K): 3.361 0.186 -0.423 -0.083 -0.819 0.106 RESID 72 (L): 1.381 0.865 0.038 -1.046 2.654 0.126 RESID 73 (L): 4.285 0.160 -0.790 -1.317 0.263 1.150 RESID 74 (T): -5.695 0.719 -1.930 -3.082 1.321 0.592 RESID 75 (D): -1.675 0.603 1.712 -1.048 -0.233 -0.399 RESID 76 (G): -1.642 ----- -0.967 -1.076 ----- 0.445 RESID 77 (E): 4.394 0.022 1.293 3.647 -0.732 1.442 RESID 78 (W): 6.778 0.047 -0.468 3.067 2.805 1.893 RESID 79 (V): 5.582 1.268 -0.115 -1.270 2.539 1.592 RESID 80 (W): -0.475 1.058 -0.764 2.324 1.909 1.972 RESID 81 (V): 1.373 -0.039 -0.265 1.022 -1.669 0.153 RESID 82 (E): 0.963 0.039 -1.288 0.814 0.314 -0.181 RESID 83 (G): 2.347 ----- 1.220 -0.171 ----- 0.014 RESID 84 (Y): -0.732 -0.100 -1.474 1.504 -1.230 0.716 RESID 85 (E): 1.145 -0.766 0.807 1.517 -1.225 0.462 RESID 86 (E): -0.439 -0.352 -0.480 0.597 -0.312 0.195 RESID 87 (H): -0.207 -0.558 1.926 0.952 2.649 0.447 RESID 88 (I): 0.433 -2.019 0.607 2.804 -1.876 -0.007 RESID 89 (G): ----- ----- -0.501 -0.076 ----- ----- RESID 90 (K): -2.660 0.180 -0.385 -0.924 1.675 -0.787 RESID 91 (Q): ----- 0.413 -0.635 -1.528 -0.460 ----- RESID 92 (L): -1.165 -0.246 -0.969 0.762 -0.157 -0.054 RESID 93 (P): ----- -0.155 ----- ----- -0.893 ----- RESID 95 (N): ----- -0.033 -0.407 -0.216 -1.343 ----- RESID 96 (Q): 0.074 -0.031 1.935 1.187 3.400 -0.406 RESID 97 (A): -1.280 -0.468 1.152 1.881 0.337 0.400 RESID 98 (R): -0.784 -0.132 -1.575 -0.917 0.532 2.256 RESID 99 (A): -5.367 1.433 1.279 0.433 3.104 -0.519 RESID 100 (W): 1.258 -0.319 0.112 2.166 -0.240 0.962 RESID 101 (S): 8.339 -1.434 0.225 0.286 -2.246 -0.241 RESID 102 (W): -2.574 0.141 0.989 -0.224 -0.796 -0.394 RESID 103 (E): 1.489 -0.193 -1.008 0.122 0.841 -0.552 RESID 104 (F): 0.865 -0.309 1.110 1.416 -0.480 0.046 RESID 105 (I): -1.004 -0.073 -0.822 -0.000 0.375 0.115 RESID 106 (K): -0.802 -0.072 1.068 0.628 -0.169 1.058 RESID 107 (N): 0.950 0.088 0.211 -0.417 -0.589 0.633 RESID 108 (R): 2.514 -0.186 -0.081 0.883 -0.340 0.077 RESID 109 (L): -2.916 -0.188 0.482 0.191 -0.250 -0.221 RESID 110 (K): 0.093 0.022 0.071 -0.751 0.173 -0.612 RESID 111 (E): 0.366 0.020 -0.012 -0.914 0.190 0.156 RESID 112 (L): 6.695 -0.440 0.331 1.558 1.015 0.455 RESID 113 (N): ----- -0.111 -0.637 1.347 -0.435 ----- DATA CS_STAT_INFO N RMS: 2.871 ppm Count: 72 Average Difference: -0.190 +/- 2.884 ppm DATA CS_STAT_INFO HA RMS: 0.482 ppm Count: 84 Average Difference: 0.000 +/- 0.485 ppm DATA CS_STAT_INFO C RMS: 0.941 ppm Count: 78 Average Difference: -0.118 +/- 0.940 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 79 Average Difference: -0.354 +/- 1.154 ppm DATA CS_STAT_INFO CB RMS: 1.211 ppm Count: 76 Average Difference: -0.165 +/- 1.207 ppm DATA CS_STAT_INFO HN RMS: 0.731 ppm Count: 72 Average Difference: -0.280 +/- 0.680 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 32 (E): N 121.770 121.770 120.815 0.955 RESID 32 (E): HA 4.272 4.272 4.594 -0.322 RESID 32 (E): C 176.387 176.387 176.013 0.374 RESID 32 (E): CA 56.858 56.858 55.665 1.193 RESID 32 (E): CB 30.106 30.106 30.599 -0.493 RESID 32 (E): H 8.340 8.340 7.958 0.382 RESID 33 (K): N 122.091 122.091 120.638 1.453 RESID 33 (K): HA 4.345 4.345 4.566 -0.221 RESID 33 (K): C 176.344 176.344 175.201 1.143 RESID 33 (K): CA 56.067 56.067 55.902 0.165 RESID 33 (K): CB 33.203 33.203 33.412 -0.209 RESID 33 (K): H 8.244 8.244 8.428 -0.184 RESID 34 (E): N 122.320 122.320 124.788 -2.468 RESID 34 (E): HA 4.339 4.339 4.299 0.040 RESID 34 (E): C 176.279 176.279 176.329 -0.050 RESID 34 (E): CA 56.133 56.133 57.029 -0.896 RESID 34 (E): CB 30.501 30.501 30.324 0.177 RESID 34 (E): H 8.355 8.355 8.611 -0.256 RESID 35 (E): N 122.961 122.961 125.500 -2.539 RESID 35 (E): HA 4.347 4.347 4.359 -0.012 RESID 35 (E): CA 56.462 56.462 56.638 -0.176 RESID 35 (E): CB 30.435 30.435 30.021 0.414 RESID 35 (E): H 8.434 8.434 8.699 -0.265 RESID 36 (K): N 123.420 123.420 119.590 3.830 RESID 36 (K): HA 4.397 4.397 4.038 0.359 RESID 36 (K): C 176.107 176.107 175.275 0.832 RESID 36 (K): CA 56.528 56.528 56.724 -0.196 RESID 36 (K): CB 32.873 32.873 31.304 1.569 RESID 36 (K): H 8.439 8.439 8.328 0.111 RESID 37 (K): HA 4.493 4.493 4.421 0.072 RESID 37 (K): C 175.632 175.632 176.679 -1.047 RESID 37 (K): CA 56.067 56.067 55.800 0.267 RESID 37 (K): CB 33.269 33.269 33.675 -0.406 RESID 38 (V): N 122.379 122.379 117.389 4.990 RESID 38 (V): HA 4.626 4.626 4.372 0.254 RESID 38 (V): C 175.718 175.718 175.941 -0.223 RESID 38 (V): CA 62.459 62.459 61.192 1.267 RESID 38 (V): CB 33.137 33.137 32.817 0.320 RESID 38 (V): H 8.106 8.106 8.286 -0.180 RESID 39 (R): N 123.328 123.328 121.571 1.757 RESID 39 (R): HA 4.957 4.957 4.666 0.291 RESID 39 (R): C 174.336 174.336 175.695 -1.359 RESID 39 (R): CA 54.090 54.090 54.525 -0.435 RESID 39 (R): CB 33.071 33.071 30.976 2.095 RESID 39 (R): H 9.009 9.009 8.670 0.339 RESID 40 (E): N 118.231 118.231 119.486 -1.255 RESID 40 (E): HA 4.609 4.609 4.335 0.274 RESID 40 (E): C 177.618 177.618 176.509 1.109 RESID 40 (E): CA 56.528 56.528 56.474 0.054 RESID 40 (E): CB 30.633 30.633 30.193 0.440 RESID 40 (E): H 8.379 8.379 8.506 -0.127 RESID 41 (L): N 122.732 122.732 122.582 0.150 RESID 41 (L): HA 4.504 4.504 4.603 -0.099 RESID 41 (L): C 178.611 178.611 176.832 1.779 RESID 41 (L): CA 56.462 56.462 54.129 2.333 RESID 41 (L): CB 41.509 41.509 42.007 -0.498 RESID 41 (L): H 8.146 8.146 8.426 -0.280 RESID 42 (T): N 114.255 114.255 115.320 -1.065 RESID 42 (T): HA 4.666 4.666 4.673 -0.007 RESID 42 (T): C 173.883 173.883 173.931 -0.048 RESID 42 (T): CA 60.086 60.086 59.349 0.737 RESID 42 (T): CB 68.191 68.191 68.928 -0.737 RESID 42 (T): H 9.198 9.198 8.121 1.077 RESID 43 (P): HA 4.284 4.284 4.276 0.008 RESID 43 (P): C 179.690 179.690 178.469 1.221 RESID 43 (P): CA 65.885 65.885 65.185 0.700 RESID 43 (P): CB 31.556 31.556 31.838 -0.282 RESID 44 (Q): N 116.307 116.307 116.352 -0.045 RESID 44 (Q): HA 4.036 4.036 4.401 -0.365 RESID 44 (Q): C 179.237 179.237 177.830 1.407 RESID 44 (Q): CA 59.559 59.559 58.593 0.966 RESID 44 (Q): CB 27.866 27.866 27.737 0.129 RESID 44 (Q): H 8.256 8.256 8.515 -0.259 RESID 45 (E): N 121.312 121.312 120.027 1.285 RESID 45 (E): HA 3.922 3.922 4.191 -0.269 RESID 45 (E): C 178.827 178.827 178.955 -0.128 RESID 45 (E): CA 59.230 59.230 58.492 0.738 RESID 45 (E): CB 30.567 30.567 29.499 1.068 RESID 45 (E): H 7.883 7.883 8.045 -0.162 RESID 46 (L): N 120.441 120.441 120.453 -0.012 RESID 46 (L): HA 4.041 4.041 4.145 -0.104 RESID 46 (L): C 178.567 178.567 178.060 0.507 RESID 46 (L): CA 57.846 57.846 57.520 0.326 RESID 46 (L): CB 41.044 41.044 42.224 -1.180 RESID 46 (L): H 8.649 8.649 7.974 0.675 RESID 47 (E): N 118.750 118.750 119.574 -0.824 RESID 47 (E): HA 3.926 3.926 3.883 0.043 RESID 47 (E): C 179.129 179.129 178.952 0.177 RESID 47 (E): CA 59.493 59.493 60.274 -0.781 RESID 47 (E): CB 29.052 29.052 29.214 -0.162 RESID 47 (E): H 7.795 7.795 7.854 -0.059 RESID 48 (L): N 119.856 119.856 117.192 2.664 RESID 48 (L): HA 4.003 4.003 4.155 -0.152 RESID 48 (L): C 178.136 178.136 178.307 -0.171 RESID 48 (L): CA 58.373 58.373 57.779 0.594 RESID 48 (L): CB 41.703 41.703 41.581 0.122 RESID 48 (L): H 7.723 7.723 7.538 0.185 RESID 49 (F): N 119.456 119.456 121.024 -1.568 RESID 49 (F): HA 3.539 3.539 4.092 -0.553 RESID 49 (F): C 176.128 176.128 176.829 -0.701 RESID 49 (F): CA 62.590 62.590 61.236 1.354 RESID 49 (F): CB 39.331 39.331 39.559 -0.228 RESID 49 (F): H 8.539 8.539 7.806 0.733 RESID 50 (K): N 116.445 116.445 119.056 -2.611 RESID 50 (K): HA 3.260 3.260 3.673 -0.413 RESID 50 (K): C 178.287 178.287 178.657 -0.370 RESID 50 (K): CA 59.955 59.955 59.300 0.655 RESID 50 (K): CB 32.544 32.544 31.943 0.601 RESID 50 (K): H 8.370 8.370 8.285 0.085 RESID 51 (R): N 117.793 117.793 119.232 -1.439 RESID 51 (R): HA 3.936 3.936 3.981 -0.045 RESID 51 (R): C 179.237 179.237 177.862 1.375 RESID 51 (R): CA 58.637 58.637 58.090 0.547 RESID 51 (R): CB 30.304 30.304 29.706 0.598 RESID 51 (R): H 7.827 7.827 8.142 -0.315 RESID 52 (A): N 121.083 121.083 121.544 -0.461 RESID 52 (A): HA 3.553 3.553 4.052 -0.499 RESID 52 (A): C 178.460 178.460 178.338 0.122 RESID 52 (A): CA 54.815 54.815 54.198 0.617 RESID 52 (A): CB 20.420 20.420 18.878 1.542 RESID 52 (A): H 8.445 8.445 7.222 1.223 RESID 53 (M): N 110.557 110.557 114.157 -3.600 RESID 53 (M): HA 4.064 4.064 3.937 0.127 RESID 53 (M): C 176.430 176.430 176.580 -0.150 RESID 53 (M): CA 53.168 53.168 55.072 -1.904 RESID 53 (M): CB 30.435 30.435 32.169 -1.734 RESID 53 (M): H 7.357 7.357 7.674 -0.317 RESID 54 (G): N 108.400 108.400 106.525 1.875 RESID 54 (G): C 174.595 174.595 174.545 0.050 RESID 54 (G): CA 46.645 46.645 45.256 1.389 RESID 54 (G): H 7.365 7.365 7.334 0.031 RESID 55 (I): N 120.881 120.881 122.434 -1.553 RESID 55 (I): HA 4.159 4.159 3.486 0.673 RESID 55 (I): C 175.826 175.826 175.856 -0.030 RESID 55 (I): CA 62.459 62.459 62.005 0.454 RESID 55 (I): CB 36.234 36.234 36.646 -0.412 RESID 55 (I): H 7.811 7.811 7.184 0.627 RESID 56 (T): N 124.199 124.199 121.757 2.442 RESID 56 (T): HA 4.931 4.931 4.665 0.266 RESID 56 (T): C 173.451 173.451 174.154 -0.703 RESID 56 (T): CA 59.296 59.296 59.098 0.198 RESID 56 (T): CB 70.311 70.311 69.054 1.257 RESID 56 (T): H 9.650 9.650 7.956 1.694 RESID 58 (H): HA 4.630 4.630 4.527 0.103 RESID 58 (H): C 176.776 176.776 176.189 0.587 RESID 58 (H): CA 58.044 58.044 58.495 -0.451 RESID 58 (H): CB 30.963 30.963 29.967 0.996 RESID 59 (N): N 115.116 115.116 116.725 -1.609 RESID 59 (N): HA 5.147 5.147 4.989 0.158 RESID 59 (N): C 177.574 177.574 174.808 2.766 RESID 59 (N): CA 52.048 52.048 51.739 0.309 RESID 59 (N): CB 38.935 38.935 37.907 1.028 RESID 59 (N): H 7.727 7.727 8.207 -0.480 RESID 60 (Y): N 121.999 121.999 122.247 -0.248 RESID 60 (Y): HA 3.876 3.876 4.357 -0.481 RESID 60 (Y): C 177.143 177.143 176.938 0.205 RESID 60 (Y): CA 63.513 63.513 62.405 1.108 RESID 60 (Y): CB 39.067 39.067 38.545 0.522 RESID 60 (Y): H 7.874 7.874 7.239 0.635 RESID 61 (W): N 117.167 117.167 118.102 -0.935 RESID 61 (W): HA 4.468 4.468 4.395 0.073 RESID 61 (W): C 179.086 179.086 178.462 0.624 RESID 61 (W): CA 59.757 59.757 60.731 -0.974 RESID 61 (W): CB 27.866 27.866 28.960 -1.094 RESID 61 (W): H 8.573 8.573 8.181 0.392 RESID 62 (Q): N 122.412 122.412 118.147 4.265 RESID 62 (Q): HA 3.889 3.889 4.085 -0.196 RESID 62 (Q): C 179.301 179.301 178.453 0.848 RESID 62 (Q): CA 58.900 58.900 59.392 -0.492 RESID 62 (Q): CB 28.063 28.063 28.030 0.033 RESID 62 (Q): H 7.646 7.646 8.531 -0.885 RESID 63 (W): N 120.685 120.685 120.073 0.612 RESID 63 (W): HA 3.967 3.967 4.259 -0.292 RESID 63 (W): C 179.323 179.323 178.343 0.980 RESID 63 (W): CA 61.338 61.338 60.816 0.522 RESID 63 (W): CB 29.447 29.447 29.059 0.388 RESID 63 (W): H 7.803 7.803 7.959 -0.156 RESID 64 (A): N 126.215 126.215 122.990 3.225 RESID 64 (A): HA 3.140 3.140 3.993 -0.853 RESID 64 (A): C 179.625 179.625 179.428 0.197 RESID 64 (A): CA 55.738 55.738 54.797 0.941 RESID 64 (A): CB 17.587 17.587 18.188 -0.601 RESID 64 (A): H 9.405 9.405 8.086 1.319 RESID 65 (S): N 112.913 112.913 113.635 -0.722 RESID 65 (S): HA 4.293 4.293 4.258 0.035 RESID 65 (S): C 177.359 177.359 177.128 0.231 RESID 65 (S): CA 61.207 61.207 60.783 0.423 RESID 65 (S): CB 62.459 62.459 63.008 -0.549 RESID 65 (S): H 7.708 7.708 8.246 -0.538 RESID 66 (R): N 119.568 119.568 120.955 -1.387 RESID 66 (R): HA 4.026 4.026 4.204 -0.178 RESID 66 (R): C 176.279 176.279 177.305 -1.026 RESID 66 (R): CA 58.241 58.241 58.370 -0.129 RESID 66 (R): CB 31.424 31.424 30.688 0.736 RESID 66 (R): H 7.569 7.569 7.790 -0.221 RESID 67 (T): N 102.542 102.542 111.081 -8.539 RESID 67 (T): HA 4.628 4.628 4.405 0.223 RESID 67 (T): C 172.933 172.933 173.754 -0.821 RESID 67 (T): CA 59.889 59.889 61.132 -1.243 RESID 67 (T): CB 69.907 69.907 68.362 1.545 RESID 67 (T): H 7.219 7.219 7.554 -0.335 RESID 68 (N): N 119.752 119.752 119.645 0.107 RESID 68 (N): HA 4.419 4.419 4.296 0.123 RESID 68 (N): C 174.790 174.790 174.592 0.198 RESID 68 (N): CA 53.893 53.893 54.313 -0.420 RESID 68 (N): CB 36.102 36.102 37.156 -1.054 RESID 68 (N): H 7.683 7.683 7.730 -0.047 RESID 69 (N): N 112.265 112.265 115.041 -2.776 RESID 69 (N): HA 3.884 3.884 4.466 -0.582 RESID 69 (N): C 174.120 174.120 174.570 -0.450 RESID 69 (N): CA 54.024 54.024 54.807 -0.784 RESID 69 (N): CB 36.366 36.366 37.868 -1.502 RESID 69 (N): H 9.491 9.491 8.721 0.770 RESID 70 (F): N 113.274 113.274 111.669 1.605 RESID 70 (F): HA 3.230 3.230 4.081 -0.851 RESID 70 (F): C 174.747 174.747 175.434 -0.687 RESID 70 (F): CA 60.021 60.021 59.471 0.550 RESID 70 (F): CB 35.114 35.114 36.670 -1.556 RESID 70 (F): H 7.639 7.639 7.509 0.130 RESID 71 (K): N 125.023 125.023 121.215 3.808 RESID 71 (K): HA 4.611 4.611 4.442 0.169 RESID 71 (K): C 174.401 174.401 174.655 -0.254 RESID 71 (K): CA 55.079 55.079 55.375 -0.296 RESID 71 (K): CB 29.974 29.974 30.914 -0.940 RESID 71 (K): H 8.106 8.106 7.987 0.119 RESID 72 (L): N 121.587 121.587 120.534 1.053 RESID 72 (L): HA 5.015 5.015 4.182 0.833 RESID 72 (L): C 176.107 176.107 176.085 0.022 RESID 72 (L): CA 52.707 52.707 53.600 -0.893 RESID 72 (L): CB 45.195 45.195 42.647 2.548 RESID 72 (L): H 7.281 7.281 7.183 0.098 RESID 73 (L): N 123.878 123.878 120.281 3.597 RESID 73 (L): HA 4.683 4.683 4.535 0.148 RESID 73 (L): C 174.574 174.574 175.358 -0.784 RESID 73 (L): CA 52.707 52.707 53.970 -1.263 RESID 73 (L): CB 45.459 45.459 45.190 0.269 RESID 73 (L): H 8.790 8.790 7.714 1.076 RESID 74 (T): N 108.774 108.774 114.435 -5.661 RESID 74 (T): HA 5.283 5.283 4.569 0.714 RESID 74 (T): C 170.710 170.710 172.693 -1.983 RESID 74 (T): CA 58.769 58.769 61.741 -2.972 RESID 74 (T): CB 72.079 72.079 71.061 1.018 RESID 74 (T): H 8.798 8.798 8.188 0.610 RESID 75 (D): N 123.878 123.878 124.807 -0.929 RESID 75 (D): HA 5.542 5.542 4.926 0.616 RESID 75 (D): C 178.330 178.330 176.584 1.746 RESID 75 (D): CA 52.707 52.707 53.656 -0.949 RESID 75 (D): CB 42.297 42.297 42.145 0.152 RESID 75 (D): H 8.368 8.368 8.570 -0.202 RESID 76 (G): N 109.407 109.407 111.072 -1.665 RESID 76 (G): C 173.430 173.430 174.586 -1.156 RESID 76 (G): CA 45.393 45.393 46.430 -1.037 RESID 76 (G): H 9.217 9.217 8.725 0.492 RESID 77 (E): N 122.228 122.228 117.646 4.582 RESID 77 (E): HA 4.896 4.896 4.859 0.037 RESID 77 (E): C 176.668 176.668 175.199 1.469 RESID 77 (E): CA 58.505 58.505 54.959 3.546 RESID 77 (E): CB 32.610 32.610 32.903 -0.293 RESID 77 (E): H 9.393 9.393 7.994 1.399 RESID 78 (W): N 124.818 124.818 118.151 6.667 RESID 78 (W): HA 5.032 5.032 4.977 0.055 RESID 78 (W): C 175.545 175.545 176.035 -0.490 RESID 78 (W): CA 57.714 57.714 54.685 3.029 RESID 78 (W): CB 32.544 32.544 29.741 2.803 RESID 78 (W): H 10.541 10.541 8.651 1.890 RESID 79 (V): N 125.756 125.756 120.243 5.513 RESID 79 (V): HA 5.248 5.248 3.979 1.269 RESID 79 (V): C 174.747 174.747 174.827 -0.080 RESID 79 (V): CA 60.765 60.765 62.049 -1.284 RESID 79 (V): CB 34.455 34.455 31.890 2.565 RESID 79 (V): H 9.838 9.838 8.239 1.599 RESID 80 (W): N 124.199 124.199 124.749 -0.550 RESID 80 (W): HA 5.679 5.679 4.597 1.082 RESID 80 (W): C 173.235 173.235 173.987 -0.752 RESID 80 (W): CA 57.055 57.055 54.766 2.289 RESID 80 (W): CB 32.478 32.478 30.474 2.004 RESID 80 (W): H 9.172 9.172 7.227 1.945 RESID 81 (V): N 120.547 120.547 119.152 1.395 RESID 81 (V): HA 4.208 4.208 4.220 -0.012 RESID 81 (V): C 176.107 176.107 176.340 -0.233 RESID 81 (V): CA 61.536 61.536 60.602 0.934 RESID 81 (V): CB 32.544 32.544 34.167 -1.623 RESID 81 (V): H 8.228 8.228 8.296 -0.068 RESID 82 (E): N 129.330 129.330 128.756 0.574 RESID 82 (E): HA 4.071 4.071 4.054 0.017 RESID 82 (E): C 176.128 176.128 177.357 -1.229 RESID 82 (E): CA 59.559 59.559 58.602 0.957 RESID 82 (E): CB 30.304 30.304 29.964 0.340 RESID 82 (E): H 8.592 8.592 8.753 -0.161 RESID 83 (G): N 115.738 115.738 113.390 2.348 RESID 83 (G): C 176.236 176.236 175.119 1.117 RESID 83 (G): CA 45.195 45.195 45.409 -0.214 RESID 83 (G): H 9.123 9.123 9.036 0.087 RESID 84 (Y): N 120.121 120.121 120.658 -0.537 RESID 84 (Y): HA 4.389 4.389 4.463 -0.074 RESID 84 (Y): C 175.329 175.329 176.621 -1.292 RESID 84 (Y): CA 58.241 58.241 56.226 2.015 RESID 84 (Y): CB 36.234 36.234 37.316 -1.082 RESID 84 (Y): H 8.829 8.829 8.115 0.714 RESID 85 (E): N 121.404 121.404 121.811 -0.407 RESID 85 (E): HA 2.983 2.983 3.773 -0.790 RESID 85 (E): C 178.848 178.848 178.173 0.675 RESID 85 (E): CA 60.416 60.416 59.064 1.352 RESID 85 (E): CB 27.536 27.536 29.208 -1.672 RESID 85 (E): H 9.141 9.141 8.506 0.635 RESID 86 (E): N 118.114 118.114 117.996 0.118 RESID 86 (E): HA 3.927 3.927 4.179 -0.252 RESID 86 (E): C 176.776 176.776 177.194 -0.418 RESID 86 (E): CA 57.978 57.978 57.668 0.310 RESID 86 (E): CB 29.249 29.249 29.758 -0.509 RESID 86 (E): H 8.604 8.604 8.441 0.163 RESID 87 (H): N 117.252 117.252 117.014 0.238 RESID 87 (H): HA 4.125 4.125 4.623 -0.498 RESID 87 (H): C 176.517 176.517 174.901 1.616 RESID 87 (H): CA 56.924 56.924 54.958 1.966 RESID 87 (H): CB 32.742 32.742 29.359 3.383 RESID 87 (H): H 8.084 8.084 7.644 0.440 RESID 88 (I): N 120.900 120.900 119.937 0.963 RESID 88 (I): HA 2.302 2.302 4.355 -2.053 RESID 88 (I): C 176.560 176.560 176.341 0.219 RESID 88 (I): CA 64.040 64.040 61.351 2.689 RESID 88 (I): CB 37.222 37.222 38.936 -1.714 RESID 88 (I): H 7.186 7.186 7.169 0.017 RESID 89 (G): C 173.646 173.646 174.645 -0.999 RESID 89 (G): CA 45.261 45.261 45.286 -0.025 RESID 90 (K): N 119.499 119.499 120.266 -0.767 RESID 90 (K): HA 4.373 4.373 4.365 0.008 RESID 90 (K): C 175.567 175.567 176.301 -0.734 RESID 90 (K): CA 54.815 54.815 55.434 -0.619 RESID 90 (K): CB 33.730 33.730 33.215 0.515 RESID 90 (K): H 7.124 7.124 8.125 -1.001 RESID 91 (Q): HA 4.465 4.465 4.555 -0.090 RESID 91 (Q): C 174.876 174.876 174.755 0.121 RESID 91 (Q): CA 55.210 55.210 55.389 -0.179 RESID 91 (Q): CB 27.997 27.997 27.609 0.388 RESID 92 (L): N 126.490 126.490 119.832 6.658 RESID 92 (L): HA 4.649 4.649 4.907 -0.258 RESID 92 (L): C 174.315 174.315 175.425 -1.110 RESID 92 (L): CA 52.443 52.443 51.769 0.674 RESID 92 (L): CB 43.087 43.087 41.119 1.968 RESID 92 (L): H 8.003 8.003 7.578 0.425 RESID 93 (P): HA 4.343 4.343 4.502 -0.159 RESID 93 (P): CB 31.556 31.556 32.328 -0.772 RESID 95 (N): HA 4.501 4.501 4.489 0.012 RESID 95 (N): C 175.480 175.480 175.717 -0.237 RESID 95 (N): CA 54.749 54.749 55.374 -0.625 RESID 95 (N): CB 37.156 37.156 38.181 -1.025 RESID 96 (Q): N 117.102 117.102 116.505 0.597 RESID 96 (Q): HA 4.358 4.358 4.404 -0.046 RESID 96 (Q): C 175.891 175.891 174.082 1.809 RESID 96 (Q): CA 55.738 55.738 54.486 1.252 RESID 96 (Q): CB 31.819 31.819 29.053 2.766 RESID 96 (Q): H 7.712 7.712 7.541 0.171 RESID 97 (A): N 121.724 121.724 123.387 -1.663 RESID 97 (A): HA 3.979 3.979 4.341 -0.362 RESID 97 (A): C 178.481 178.481 176.706 1.775 RESID 97 (A): CA 53.563 53.563 52.205 1.358 RESID 97 (A): CB 19.827 19.827 19.437 0.390 RESID 97 (A): H 7.499 7.499 7.586 -0.087 RESID 98 (R): N 123.817 123.817 124.618 -0.801 RESID 98 (R): HA 3.964 3.964 4.116 -0.152 RESID 98 (R): C 172.199 172.199 173.805 -1.606 RESID 98 (R): CA 53.959 53.959 54.889 -0.930 RESID 98 (R): CB 30.040 30.040 30.072 -0.032 RESID 98 (R): H 10.810 10.810 8.443 2.367 RESID 99 (A): N 115.496 115.496 120.920 -5.424 RESID 99 (A): HA 5.074 5.074 3.529 1.545 RESID 99 (A): C 175.740 175.740 174.376 1.364 RESID 99 (A): CA 51.586 51.586 51.066 0.520 RESID 99 (A): CB 23.780 23.780 21.186 2.594 RESID 99 (A): H 6.200 6.200 7.107 -0.907 RESID 100 (W): N 120.396 120.396 118.391 2.005 RESID 100 (W): HA 4.999 4.999 5.200 -0.201 RESID 100 (W): C 174.358 174.358 174.077 0.281 RESID 100 (W): CA 57.385 57.385 55.230 2.155 RESID 100 (W): CB 33.071 33.071 33.275 -0.204 RESID 100 (W): H 9.944 9.944 8.891 1.053 RESID 101 (S): N 121.404 121.404 112.728 8.676 RESID 101 (S): HA 3.720 3.720 5.122 -1.402 RESID 101 (S): C 175.653 175.653 175.455 0.198 RESID 101 (S): CA 57.319 57.319 56.954 0.365 RESID 101 (S): CB 62.913 62.913 65.214 -2.301 RESID 101 (S): H 8.584 8.584 8.767 -0.183 RESID 102 (W): N 121.358 121.358 123.533 -2.175 RESID 102 (W): HA 4.569 4.569 4.413 0.156 RESID 102 (W): C 178.891 178.891 178.280 0.611 RESID 102 (W): CA 61.207 61.207 61.445 -0.238 RESID 102 (W): CB 28.854 28.854 29.860 -1.006 RESID 102 (W): H 8.796 8.796 9.192 -0.396 RESID 103 (E): N 119.671 119.671 119.556 0.115 RESID 103 (E): HA 4.052 4.052 4.240 -0.188 RESID 103 (E): C 177.747 177.747 178.591 -0.844 RESID 103 (E): CA 59.691 59.691 59.434 0.257 RESID 103 (E): CB 29.645 29.645 29.083 0.562 RESID 103 (E): H 8.363 8.363 8.800 -0.437 RESID 104 (F): N 121.862 121.862 120.348 1.514 RESID 104 (F): HA 4.203 4.203 4.466 -0.263 RESID 104 (F): C 177.855 177.855 176.949 0.906 RESID 104 (F): CA 61.338 61.338 60.614 0.725 RESID 104 (F): CB 39.199 39.199 39.902 -0.703 RESID 104 (F): H 8.178 8.178 8.046 0.132 RESID 105 (I): N 120.351 120.351 120.491 -0.140 RESID 105 (I): HA 3.049 3.049 3.318 -0.269 RESID 105 (I): C 177.272 177.272 177.949 -0.677 RESID 105 (I): CA 65.557 65.557 65.459 0.098 RESID 105 (I): CB 37.947 37.947 37.732 0.215 RESID 105 (I): H 8.084 8.084 8.113 -0.029 RESID 106 (K): N 117.443 117.443 118.656 -1.213 RESID 106 (K): HA 3.891 3.891 3.939 -0.048 RESID 106 (K): C 179.863 179.863 178.455 1.408 RESID 106 (K): CA 60.218 60.218 59.435 0.783 RESID 106 (K): CB 31.951 31.951 31.660 0.291 RESID 106 (K): H 8.928 8.928 7.868 1.060 RESID 107 (N): N 119.372 119.372 118.028 1.344 RESID 107 (N): HA 4.476 4.476 4.406 0.070 RESID 107 (N): C 177.769 177.769 177.797 -0.028 RESID 107 (N): CA 56.067 56.067 55.692 0.375 RESID 107 (N): CB 37.947 37.947 38.277 -0.330 RESID 107 (N): H 8.303 8.303 7.757 0.546 RESID 108 (R): N 121.312 121.312 118.699 2.613 RESID 108 (R): HA 3.883 3.883 3.967 -0.084 RESID 108 (R): C 178.567 178.567 178.313 0.254 RESID 108 (R): CA 58.439 58.439 58.765 -0.326 RESID 108 (R): CB 29.381 29.381 29.993 -0.612 RESID 108 (R): H 7.851 7.851 7.546 0.305 RESID 109 (L): N 117.390 117.390 120.654 -3.264 RESID 109 (L): HA 3.893 3.893 3.936 -0.043 RESID 109 (L): C 178.870 178.870 178.424 0.446 RESID 109 (L): CA 57.385 57.385 58.169 -0.784 RESID 109 (L): CB 41.439 41.439 41.681 -0.242 RESID 109 (L): H 7.625 7.625 7.283 0.342 RESID 110 (K): N 118.093 118.093 117.503 0.590 RESID 110 (K): HA 4.097 4.097 3.872 0.225 RESID 110 (K): C 178.913 178.913 179.264 -0.351 RESID 110 (K): CA 58.505 58.505 59.446 -0.941 RESID 110 (K): CB 32.412 32.412 31.684 0.728 RESID 110 (K): H 7.481 7.481 8.126 -0.645 RESID 111 (E): N 118.819 118.819 118.967 -0.148 RESID 111 (E): HA 4.073 4.073 4.132 -0.059 RESID 111 (E): C 177.510 177.510 178.391 -0.881 RESID 111 (E): CA 57.846 57.846 58.409 -0.563 RESID 111 (E): CB 29.842 29.842 29.604 0.238 RESID 111 (E): H 7.855 7.855 7.437 0.418 RESID 112 (L): N 118.312 118.312 120.151 -1.839 RESID 112 (L): HA 4.240 4.240 4.195 0.045 RESID 112 (L): C 176.733 176.733 178.322 -1.589 RESID 112 (L): CA 55.210 55.210 57.105 -1.895 RESID 112 (L): CB 42.362 42.362 42.472 -0.110 RESID 112 (L): H 7.614 7.614 7.802 -0.188 RESID 113 (N): HA 4.618 4.618 4.501 0.117 RESID 113 (N): C 173.883 173.883 175.151 -1.268 RESID 113 (N): CA 53.563 53.563 55.399 -1.836 RESID 113 (N): CB 38.145 38.145 38.813 -0.668 N HA C CA CB H RESID 33 (K): 1.453 -0.221 1.143 0.165 -0.209 -0.184 RESID 34 (E): -2.468 0.040 -0.050 -0.896 0.177 -0.256 RESID 35 (E): -2.539 -0.012 ----- -0.176 0.414 -0.265 RESID 36 (K): 3.830 0.359 0.832 -0.196 1.569 0.111 RESID 37 (K): ----- 0.072 -1.047 0.267 -0.406 ----- RESID 38 (V): 4.990 0.254 -0.223 1.267 0.320 -0.180 RESID 39 (R): 1.757 0.291 -1.359 -0.435 2.095 0.339 RESID 40 (E): -1.255 0.274 1.109 0.054 0.440 -0.127 RESID 41 (L): 0.150 -0.099 1.779 2.333 -0.498 -0.280 RESID 42 (T): -1.065 -0.007 -0.048 0.737 -0.737 1.077 RESID 43 (P): ----- 0.008 1.221 0.700 -0.282 ----- RESID 44 (Q): -0.045 -0.365 1.407 0.966 0.129 -0.259 RESID 45 (E): 1.285 -0.269 -0.128 0.738 1.068 -0.162 RESID 46 (L): -0.012 -0.104 0.507 0.326 -1.180 0.675 RESID 47 (E): -0.824 0.043 0.177 -0.781 -0.162 -0.059 RESID 48 (L): 2.664 -0.152 -0.171 0.594 0.122 0.185 RESID 49 (F): -1.568 -0.553 -0.701 1.354 -0.228 0.733 RESID 50 (K): -2.611 -0.413 -0.370 0.655 0.601 0.085 RESID 51 (R): -1.439 -0.045 1.375 0.547 0.598 -0.315 RESID 52 (A): -0.461 -0.499 0.122 0.617 1.542 1.223 RESID 53 (M): -3.600 0.127 -0.150 -1.904 -1.734 -0.317 RESID 54 (G): 1.875 ----- 0.050 1.389 ----- 0.031 RESID 55 (I): -1.553 0.673 -0.030 0.454 -0.412 0.627 RESID 56 (T): 2.442 0.266 -0.703 0.198 1.257 1.694 RESID 58 (H): ----- 0.103 0.587 -0.451 0.996 ----- RESID 59 (N): -1.609 0.158 2.766 0.309 1.028 -0.480 RESID 60 (Y): -0.248 -0.481 0.205 1.108 0.522 0.635 RESID 61 (W): -0.935 0.073 0.624 -0.974 -1.094 0.392 RESID 62 (Q): 4.265 -0.196 0.848 -0.492 0.033 -0.885 RESID 63 (W): 0.612 -0.292 0.980 0.522 0.388 -0.156 RESID 64 (A): 3.225 -0.853 0.197 0.941 -0.601 1.319 RESID 65 (S): -0.722 0.035 0.231 0.423 -0.549 -0.538 RESID 66 (R): -1.387 -0.178 -1.026 -0.129 0.736 -0.221 RESID 67 (T): -8.539 0.223 -0.821 -1.243 1.545 -0.335 RESID 68 (N): 0.107 0.123 0.198 -0.420 -1.054 -0.047 RESID 69 (N): -2.776 -0.582 -0.450 -0.784 -1.502 0.770 RESID 70 (F): 1.605 -0.851 -0.687 0.550 -1.556 0.130 RESID 71 (K): 3.808 0.169 -0.254 -0.296 -0.940 0.119 RESID 72 (L): 1.053 0.833 0.022 -0.893 2.548 0.098 RESID 73 (L): 3.597 0.148 -0.784 -1.263 0.269 1.076 RESID 74 (T): -5.661 0.714 -1.983 -2.972 1.018 0.610 RESID 75 (D): -0.929 0.616 1.746 -0.949 0.152 -0.202 RESID 76 (G): -1.665 ----- -1.156 -1.037 ----- 0.492 RESID 77 (E): 4.582 0.037 1.469 3.546 -0.293 1.399 RESID 78 (W): 6.667 0.055 -0.490 3.029 2.803 1.890 RESID 79 (V): 5.513 1.269 -0.080 -1.284 2.565 1.599 RESID 80 (W): -0.550 1.082 -0.752 2.289 2.004 1.945 RESID 81 (V): 1.395 -0.012 -0.233 0.934 -1.623 -0.068 RESID 82 (E): 0.574 0.017 -1.229 0.957 0.340 -0.161 RESID 83 (G): 2.348 ----- 1.117 -0.214 ----- 0.087 RESID 84 (Y): -0.537 -0.074 -1.292 2.015 -1.082 0.714 RESID 85 (E): -0.407 -0.790 0.675 1.352 -1.672 0.635 RESID 86 (E): 0.118 -0.252 -0.418 0.310 -0.509 0.163 RESID 87 (H): 0.238 -0.498 1.616 1.966 3.383 0.440 RESID 88 (I): 0.963 -2.053 0.219 2.689 -1.714 0.017 RESID 89 (G): ----- ----- -0.999 -0.025 ----- ----- RESID 90 (K): -0.767 0.008 -0.734 -0.619 0.515 -1.001 RESID 91 (Q): ----- -0.090 0.121 -0.179 0.388 ----- RESID 92 (L): 6.658 -0.258 -1.110 0.674 1.968 0.425 RESID 93 (P): ----- -0.159 ----- ----- -0.772 ----- RESID 95 (N): ----- 0.012 -0.237 -0.625 -1.025 ----- RESID 96 (Q): 0.597 -0.046 1.809 1.252 2.766 0.171 RESID 97 (A): -1.663 -0.362 1.775 1.358 0.390 -0.087 RESID 98 (R): -0.801 -0.152 -1.606 -0.930 -0.032 2.367 RESID 99 (A): -5.424 1.545 1.364 0.520 2.594 -0.907 RESID 100 (W): 2.005 -0.201 0.281 2.155 -0.204 1.053 RESID 101 (S): 8.676 -1.402 0.198 0.365 -2.301 -0.183 RESID 102 (W): -2.175 0.156 0.611 -0.238 -1.006 -0.396 RESID 103 (E): 0.115 -0.188 -0.844 0.257 0.562 -0.437 RESID 104 (F): 1.514 -0.263 0.906 0.725 -0.703 0.132 RESID 105 (I): -0.140 -0.269 -0.677 0.098 0.215 -0.029 RESID 106 (K): -1.213 -0.048 1.408 0.783 0.291 1.060 RESID 107 (N): 1.344 0.070 -0.028 0.375 -0.330 0.546 RESID 108 (R): 2.613 -0.084 0.254 -0.326 -0.612 0.305 RESID 109 (L): -3.264 -0.043 0.446 -0.784 -0.242 0.342 RESID 110 (K): 0.590 0.225 -0.351 -0.941 0.728 -0.645 RESID 111 (E): -0.148 -0.059 -0.881 -0.563 0.238 0.418 RESID 112 (L): -1.839 0.045 -1.589 -1.895 -0.110 -0.188 RESID 113 (N): ----- 0.117 -1.268 -1.836 -0.668 ----- DATA CS_STAT_INFO N RMS: 2.847 ppm Count: 72 Average Difference: -0.324 +/- 2.848 ppm DATA CS_STAT_INFO HA RMS: 0.499 ppm Count: 84 Average Difference: 0.011 +/- 0.501 ppm DATA CS_STAT_INFO C RMS: 0.962 ppm Count: 78 Average Difference: -0.074 +/- 0.966 ppm DATA CS_STAT_INFO CA RMS: 1.182 ppm Count: 79 Average Difference: -0.244 +/- 1.164 ppm DATA CS_STAT_INFO CB RMS: 1.203 ppm Count: 76 Average Difference: -0.168 +/- 1.199 ppm DATA CS_STAT_INFO HN RMS: 0.731 ppm Count: 72 Average Difference: -0.266 +/- 0.686 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 32 (E): N 121.770 121.770 121.097 0.673 RESID 32 (E): HA 4.272 4.272 4.440 -0.168 RESID 32 (E): C 176.387 176.387 175.337 1.050 RESID 32 (E): CA 56.858 56.858 56.196 0.662 RESID 32 (E): CB 30.106 30.106 28.572 1.534 RESID 32 (E): H 8.340 8.340 8.784 -0.444 RESID 33 (K): N 122.091 122.091 119.087 3.004 RESID 33 (K): HA 4.345 4.345 4.383 -0.038 RESID 33 (K): C 176.344 176.344 174.560 1.784 RESID 33 (K): CA 56.067 56.067 55.855 0.212 RESID 33 (K): CB 33.203 33.203 33.742 -0.539 RESID 33 (K): H 8.244 8.244 7.366 0.878 RESID 34 (E): N 122.320 122.320 120.761 1.559 RESID 34 (E): HA 4.339 4.339 4.685 -0.346 RESID 34 (E): C 176.279 176.279 176.085 0.194 RESID 34 (E): CA 56.133 56.133 56.001 0.132 RESID 34 (E): CB 30.501 30.501 31.431 -0.930 RESID 34 (E): H 8.355 8.355 8.719 -0.364 RESID 35 (E): N 122.961 122.961 123.069 -0.108 RESID 35 (E): HA 4.347 4.347 4.367 -0.020 RESID 35 (E): CA 56.462 56.462 56.624 -0.162 RESID 35 (E): CB 30.435 30.435 30.180 0.255 RESID 35 (E): H 8.434 8.434 8.654 -0.220 RESID 36 (K): N 123.420 123.420 118.137 5.283 RESID 36 (K): HA 4.397 4.397 4.122 0.275 RESID 36 (K): C 176.107 176.107 175.490 0.617 RESID 36 (K): CA 56.528 56.528 57.059 -0.531 RESID 36 (K): CB 32.873 32.873 29.985 2.888 RESID 36 (K): H 8.439 8.439 8.452 -0.013 RESID 37 (K): HA 4.493 4.493 4.521 -0.028 RESID 37 (K): C 175.632 175.632 174.987 0.645 RESID 37 (K): CA 56.067 56.067 55.602 0.465 RESID 37 (K): CB 33.269 33.269 34.647 -1.378 RESID 38 (V): N 122.379 122.379 117.096 5.283 RESID 38 (V): HA 4.626 4.626 4.468 0.158 RESID 38 (V): C 175.718 175.718 176.083 -0.365 RESID 38 (V): CA 62.459 62.459 60.273 2.186 RESID 38 (V): CB 33.137 33.137 33.273 -0.135 RESID 38 (V): H 8.106 8.106 8.337 -0.231 RESID 39 (R): N 123.328 123.328 121.886 1.442 RESID 39 (R): HA 4.957 4.957 4.598 0.359 RESID 39 (R): C 174.336 174.336 175.773 -1.437 RESID 39 (R): CA 54.090 54.090 55.226 -1.136 RESID 39 (R): CB 33.071 33.071 30.669 2.402 RESID 39 (R): H 9.009 9.009 8.595 0.414 RESID 40 (E): N 118.231 118.231 119.772 -1.541 RESID 40 (E): HA 4.609 4.609 4.496 0.113 RESID 40 (E): C 177.618 177.618 176.063 1.555 RESID 40 (E): CA 56.528 56.528 55.889 0.639 RESID 40 (E): CB 30.633 30.633 30.549 0.084 RESID 40 (E): H 8.379 8.379 8.726 -0.347 RESID 41 (L): N 122.732 122.732 123.397 -0.665 RESID 41 (L): HA 4.504 4.504 4.607 -0.103 RESID 41 (L): C 178.611 178.611 176.365 2.246 RESID 41 (L): CA 56.462 56.462 54.095 2.367 RESID 41 (L): CB 41.509 41.509 40.645 0.864 RESID 41 (L): H 8.146 8.146 8.601 -0.455 RESID 42 (T): N 114.255 114.255 117.824 -3.569 RESID 42 (T): HA 4.666 4.666 4.917 -0.251 RESID 42 (T): C 173.883 173.883 173.873 0.010 RESID 42 (T): CA 60.086 60.086 59.148 0.938 RESID 42 (T): CB 68.191 68.191 69.544 -1.353 RESID 42 (T): H 9.198 9.198 8.200 0.998 RESID 43 (P): HA 4.284 4.284 4.234 0.050 RESID 43 (P): C 179.690 179.690 179.023 0.667 RESID 43 (P): CA 65.885 65.885 65.288 0.597 RESID 43 (P): CB 31.556 31.556 32.053 -0.497 RESID 44 (Q): N 116.307 116.307 118.589 -2.282 RESID 44 (Q): HA 4.036 4.036 4.163 -0.127 RESID 44 (Q): C 179.237 179.237 178.286 0.951 RESID 44 (Q): CA 59.559 59.559 59.056 0.503 RESID 44 (Q): CB 27.866 27.866 28.321 -0.455 RESID 44 (Q): H 8.256 8.256 8.617 -0.361 RESID 45 (E): N 121.312 121.312 118.858 2.454 RESID 45 (E): HA 3.922 3.922 4.173 -0.251 RESID 45 (E): C 178.827 178.827 179.074 -0.247 RESID 45 (E): CA 59.230 59.230 59.152 0.078 RESID 45 (E): CB 30.567 30.567 29.467 1.100 RESID 45 (E): H 7.883 7.883 8.549 -0.666 RESID 46 (L): N 120.441 120.441 119.611 0.830 RESID 46 (L): HA 4.041 4.041 4.127 -0.086 RESID 46 (L): C 178.567 178.567 178.852 -0.285 RESID 46 (L): CA 57.846 57.846 57.481 0.365 RESID 46 (L): CB 41.044 41.044 41.932 -0.888 RESID 46 (L): H 8.649 8.649 7.881 0.768 RESID 47 (E): N 118.750 118.750 120.099 -1.349 RESID 47 (E): HA 3.926 3.926 4.002 -0.076 RESID 47 (E): C 179.129 179.129 179.148 -0.019 RESID 47 (E): CA 59.493 59.493 59.896 -0.403 RESID 47 (E): CB 29.052 29.052 29.419 -0.367 RESID 47 (E): H 7.795 7.795 7.800 -0.005 RESID 48 (L): N 119.856 119.856 117.727 2.129 RESID 48 (L): HA 4.003 4.003 4.087 -0.084 RESID 48 (L): C 178.136 178.136 178.656 -0.520 RESID 48 (L): CA 58.373 58.373 58.211 0.162 RESID 48 (L): CB 41.703 41.703 41.312 0.391 RESID 48 (L): H 7.723 7.723 7.633 0.090 RESID 49 (F): N 119.456 119.456 120.798 -1.342 RESID 49 (F): HA 3.539 3.539 4.031 -0.492 RESID 49 (F): C 176.128 176.128 176.807 -0.679 RESID 49 (F): CA 62.590 62.590 61.645 0.945 RESID 49 (F): CB 39.331 39.331 39.451 -0.120 RESID 49 (F): H 8.539 8.539 7.797 0.742 RESID 50 (K): N 116.445 116.445 118.850 -2.405 RESID 50 (K): HA 3.260 3.260 3.869 -0.609 RESID 50 (K): C 178.287 178.287 178.803 -0.516 RESID 50 (K): CA 59.955 59.955 59.482 0.473 RESID 50 (K): CB 32.544 32.544 32.108 0.436 RESID 50 (K): H 8.370 8.370 8.158 0.212 RESID 51 (R): N 117.793 117.793 119.695 -1.902 RESID 51 (R): HA 3.936 3.936 3.988 -0.052 RESID 51 (R): C 179.237 179.237 178.315 0.922 RESID 51 (R): CA 58.637 58.637 59.107 -0.470 RESID 51 (R): CB 30.304 30.304 30.376 -0.072 RESID 51 (R): H 7.827 7.827 8.466 -0.639 RESID 52 (A): N 121.083 121.083 121.268 -0.185 RESID 52 (A): HA 3.553 3.553 4.037 -0.484 RESID 52 (A): C 178.460 178.460 178.535 -0.075 RESID 52 (A): CA 54.815 54.815 54.204 0.611 RESID 52 (A): CB 20.420 20.420 18.696 1.724 RESID 52 (A): H 8.445 8.445 7.801 0.644 RESID 53 (M): N 110.557 110.557 117.288 -6.731 RESID 53 (M): HA 4.064 4.064 3.947 0.117 RESID 53 (M): C 176.430 176.430 176.618 -0.188 RESID 53 (M): CA 53.168 53.168 54.790 -1.622 RESID 53 (M): CB 30.435 30.435 32.349 -1.914 RESID 53 (M): H 7.357 7.357 7.697 -0.340 RESID 54 (G): N 108.400 108.400 107.464 0.936 RESID 54 (G): C 174.595 174.595 174.643 -0.048 RESID 54 (G): CA 46.645 46.645 45.310 1.335 RESID 54 (G): H 7.365 7.365 7.330 0.035 RESID 55 (I): N 120.881 120.881 122.426 -1.545 RESID 55 (I): HA 4.159 4.159 3.691 0.468 RESID 55 (I): C 175.826 175.826 175.803 0.023 RESID 55 (I): CA 62.459 62.459 61.690 0.769 RESID 55 (I): CB 36.234 36.234 37.086 -0.852 RESID 55 (I): H 7.811 7.811 7.542 0.269 RESID 56 (T): N 124.199 124.199 120.393 3.806 RESID 56 (T): HA 4.931 4.931 4.736 0.195 RESID 56 (T): C 173.451 173.451 174.210 -0.759 RESID 56 (T): CA 59.296 59.296 58.870 0.426 RESID 56 (T): CB 70.311 70.311 68.566 1.745 RESID 56 (T): H 9.650 9.650 8.037 1.613 RESID 58 (H): HA 4.630 4.630 4.401 0.229 RESID 58 (H): C 176.776 176.776 175.539 1.237 RESID 58 (H): CA 58.044 58.044 58.541 -0.497 RESID 58 (H): CB 30.963 30.963 30.242 0.721 RESID 59 (N): N 115.116 115.116 116.114 -0.998 RESID 59 (N): HA 5.147 5.147 4.837 0.310 RESID 59 (N): C 177.574 177.574 174.880 2.694 RESID 59 (N): CA 52.048 52.048 51.364 0.684 RESID 59 (N): CB 38.935 38.935 37.438 1.497 RESID 59 (N): H 7.727 7.727 8.011 -0.284 RESID 60 (Y): N 121.999 121.999 122.145 -0.146 RESID 60 (Y): HA 3.876 3.876 4.343 -0.467 RESID 60 (Y): C 177.143 177.143 176.859 0.284 RESID 60 (Y): CA 63.513 63.513 62.352 1.161 RESID 60 (Y): CB 39.067 39.067 38.737 0.330 RESID 60 (Y): H 7.874 7.874 7.295 0.579 RESID 61 (W): N 117.167 117.167 117.684 -0.517 RESID 61 (W): HA 4.468 4.468 4.347 0.121 RESID 61 (W): C 179.086 179.086 178.247 0.839 RESID 61 (W): CA 59.757 59.757 60.382 -0.625 RESID 61 (W): CB 27.866 27.866 29.064 -1.198 RESID 61 (W): H 8.573 8.573 8.193 0.380 RESID 62 (Q): N 122.412 122.412 119.506 2.906 RESID 62 (Q): HA 3.889 3.889 4.016 -0.127 RESID 62 (Q): C 179.301 179.301 177.964 1.337 RESID 62 (Q): CA 58.900 58.900 59.054 -0.154 RESID 62 (Q): CB 28.063 28.063 28.071 -0.008 RESID 62 (Q): H 7.646 7.646 8.342 -0.696 RESID 63 (W): N 120.685 120.685 119.935 0.750 RESID 63 (W): HA 3.967 3.967 4.341 -0.374 RESID 63 (W): C 179.323 179.323 178.292 1.031 RESID 63 (W): CA 61.338 61.338 60.559 0.779 RESID 63 (W): CB 29.447 29.447 29.288 0.159 RESID 63 (W): H 7.803 7.803 7.895 -0.092 RESID 64 (A): N 126.215 126.215 123.569 2.646 RESID 64 (A): HA 3.140 3.140 3.949 -0.809 RESID 64 (A): C 179.625 179.625 179.514 0.111 RESID 64 (A): CA 55.738 55.738 55.071 0.667 RESID 64 (A): CB 17.587 17.587 18.222 -0.635 RESID 64 (A): H 9.405 9.405 8.105 1.300 RESID 65 (S): N 112.913 112.913 112.983 -0.070 RESID 65 (S): HA 4.293 4.293 4.265 0.028 RESID 65 (S): C 177.359 177.359 177.139 0.220 RESID 65 (S): CA 61.207 61.207 60.659 0.548 RESID 65 (S): CB 62.459 62.459 63.140 -0.681 RESID 65 (S): H 7.708 7.708 8.105 -0.397 RESID 66 (R): N 119.568 119.568 121.382 -1.814 RESID 66 (R): HA 4.026 4.026 4.174 -0.148 RESID 66 (R): C 176.279 176.279 177.419 -1.140 RESID 66 (R): CA 58.241 58.241 57.805 0.436 RESID 66 (R): CB 31.424 31.424 29.985 1.440 RESID 66 (R): H 7.569 7.569 7.382 0.187 RESID 67 (T): N 102.542 102.542 109.476 -6.934 RESID 67 (T): HA 4.628 4.628 4.397 0.231 RESID 67 (T): C 172.933 172.933 173.634 -0.701 RESID 67 (T): CA 59.889 59.889 60.725 -0.836 RESID 67 (T): CB 69.907 69.907 68.611 1.296 RESID 67 (T): H 7.219 7.219 7.790 -0.571 RESID 68 (N): N 119.752 119.752 120.229 -0.477 RESID 68 (N): HA 4.419 4.419 4.313 0.106 RESID 68 (N): C 174.790 174.790 174.725 0.065 RESID 68 (N): CA 53.893 53.893 54.608 -0.715 RESID 68 (N): CB 36.102 36.102 37.122 -1.020 RESID 68 (N): H 7.683 7.683 7.667 0.016 RESID 69 (N): N 112.265 112.265 113.689 -1.424 RESID 69 (N): HA 3.884 3.884 4.502 -0.618 RESID 69 (N): C 174.120 174.120 174.675 -0.555 RESID 69 (N): CA 54.024 54.024 55.000 -0.976 RESID 69 (N): CB 36.366 36.366 37.292 -0.926 RESID 69 (N): H 9.491 9.491 8.853 0.638 RESID 70 (F): N 113.274 113.274 110.908 2.366 RESID 70 (F): HA 3.230 3.230 3.879 -0.649 RESID 70 (F): C 174.747 174.747 174.649 0.098 RESID 70 (F): CA 60.021 60.021 59.057 0.964 RESID 70 (F): CB 35.114 35.114 36.822 -1.708 RESID 70 (F): H 7.639 7.639 7.522 0.117 RESID 71 (K): N 125.023 125.023 122.349 2.674 RESID 71 (K): HA 4.611 4.611 4.474 0.137 RESID 71 (K): C 174.401 174.401 174.285 0.116 RESID 71 (K): CA 55.079 55.079 55.503 -0.424 RESID 71 (K): CB 29.974 29.974 31.363 -1.389 RESID 71 (K): H 8.106 8.106 7.642 0.464 RESID 72 (L): N 121.587 121.587 123.951 -2.364 RESID 72 (L): HA 5.015 5.015 4.323 0.692 RESID 72 (L): C 176.107 176.107 175.313 0.794 RESID 72 (L): CA 52.707 52.707 53.526 -0.819 RESID 72 (L): CB 45.195 45.195 44.287 0.908 RESID 72 (L): H 7.281 7.281 7.415 -0.134 RESID 73 (L): N 123.878 123.878 119.770 4.108 RESID 73 (L): HA 4.683 4.683 4.636 0.047 RESID 73 (L): C 174.574 174.574 175.560 -0.986 RESID 73 (L): CA 52.707 52.707 54.240 -1.533 RESID 73 (L): CB 45.459 45.459 45.047 0.411 RESID 73 (L): H 8.790 8.790 7.835 0.955 RESID 74 (T): N 108.774 108.774 114.973 -6.199 RESID 74 (T): HA 5.283 5.283 4.461 0.822 RESID 74 (T): C 170.710 170.710 172.464 -1.754 RESID 74 (T): CA 58.769 58.769 61.772 -3.003 RESID 74 (T): CB 72.079 72.079 70.914 1.165 RESID 74 (T): H 8.798 8.798 8.195 0.603 RESID 75 (D): N 123.878 123.878 124.882 -1.004 RESID 75 (D): HA 5.542 5.542 4.935 0.607 RESID 75 (D): C 178.330 178.330 176.955 1.375 RESID 75 (D): CA 52.707 52.707 53.661 -0.954 RESID 75 (D): CB 42.297 42.297 42.182 0.115 RESID 75 (D): H 8.368 8.368 8.615 -0.247 RESID 76 (G): N 109.407 109.407 111.600 -2.193 RESID 76 (G): C 173.430 173.430 174.340 -0.910 RESID 76 (G): CA 45.393 45.393 46.469 -1.076 RESID 76 (G): H 9.217 9.217 8.765 0.452 RESID 77 (E): N 122.228 122.228 117.494 4.734 RESID 77 (E): HA 4.896 4.896 4.919 -0.023 RESID 77 (E): C 176.668 176.668 175.349 1.319 RESID 77 (E): CA 58.505 58.505 54.859 3.646 RESID 77 (E): CB 32.610 32.610 32.777 -0.167 RESID 77 (E): H 9.393 9.393 7.983 1.410 RESID 78 (W): N 124.818 124.818 118.228 6.590 RESID 78 (W): HA 5.032 5.032 5.001 0.031 RESID 78 (W): C 175.545 175.545 176.102 -0.557 RESID 78 (W): CA 57.714 57.714 54.958 2.756 RESID 78 (W): CB 32.544 32.544 29.720 2.825 RESID 78 (W): H 10.541 10.541 8.801 1.740 RESID 79 (V): N 125.756 125.756 119.949 5.807 RESID 79 (V): HA 5.248 5.248 4.024 1.224 RESID 79 (V): C 174.747 174.747 174.903 -0.156 RESID 79 (V): CA 60.765 60.765 62.096 -1.331 RESID 79 (V): CB 34.455 34.455 31.994 2.461 RESID 79 (V): H 9.838 9.838 8.299 1.539 RESID 80 (W): N 124.199 124.199 124.692 -0.493 RESID 80 (W): HA 5.679 5.679 4.626 1.053 RESID 80 (W): C 173.235 173.235 173.904 -0.669 RESID 80 (W): CA 57.055 57.055 54.728 2.327 RESID 80 (W): CB 32.478 32.478 30.547 1.931 RESID 80 (W): H 9.172 9.172 7.244 1.928 RESID 81 (V): N 120.547 120.547 119.125 1.422 RESID 81 (V): HA 4.208 4.208 4.081 0.127 RESID 81 (V): C 176.107 176.107 176.197 -0.090 RESID 81 (V): CA 61.536 61.536 60.807 0.729 RESID 81 (V): CB 32.544 32.544 33.034 -0.490 RESID 81 (V): H 8.228 8.228 8.227 0.001 RESID 82 (E): N 129.330 129.330 129.183 0.147 RESID 82 (E): HA 4.071 4.071 3.992 0.079 RESID 82 (E): C 176.128 176.128 177.405 -1.277 RESID 82 (E): CA 59.559 59.559 58.535 1.024 RESID 82 (E): CB 30.304 30.304 30.204 0.100 RESID 82 (E): H 8.592 8.592 8.096 0.496 RESID 83 (G): N 115.738 115.738 114.276 1.462 RESID 83 (G): C 176.236 176.236 174.126 2.110 RESID 83 (G): CA 45.195 45.195 45.464 -0.269 RESID 83 (G): H 9.123 9.123 8.897 0.226 RESID 84 (Y): N 120.121 120.121 120.189 -0.068 RESID 84 (Y): HA 4.389 4.389 4.791 -0.402 RESID 84 (Y): C 175.329 175.329 176.659 -1.330 RESID 84 (Y): CA 58.241 58.241 55.641 2.600 RESID 84 (Y): CB 36.234 36.234 37.237 -1.003 RESID 84 (Y): H 8.829 8.829 8.329 0.500 RESID 85 (E): N 121.404 121.404 120.514 0.890 RESID 85 (E): HA 2.983 2.983 3.813 -0.830 RESID 85 (E): C 178.848 178.848 178.039 0.809 RESID 85 (E): CA 60.416 60.416 59.745 0.671 RESID 85 (E): CB 27.536 27.536 28.920 -1.384 RESID 85 (E): H 9.141 9.141 8.665 0.476 RESID 86 (E): N 118.114 118.114 116.353 1.761 RESID 86 (E): HA 3.927 3.927 4.191 -0.264 RESID 86 (E): C 176.776 176.776 176.469 0.307 RESID 86 (E): CA 57.978 57.978 56.845 1.133 RESID 86 (E): CB 29.249 29.249 28.503 0.746 RESID 86 (E): H 8.604 8.604 8.682 -0.078 RESID 87 (H): N 117.252 117.252 116.607 0.645 RESID 87 (H): HA 4.125 4.125 4.689 -0.564 RESID 87 (H): C 176.517 176.517 175.063 1.454 RESID 87 (H): CA 56.924 56.924 55.843 1.081 RESID 87 (H): CB 32.742 32.742 30.080 2.662 RESID 87 (H): H 8.084 8.084 7.739 0.345 RESID 88 (I): N 120.900 120.900 120.340 0.560 RESID 88 (I): HA 2.302 2.302 4.391 -2.089 RESID 88 (I): C 176.560 176.560 176.379 0.181 RESID 88 (I): CA 64.040 64.040 61.536 2.504 RESID 88 (I): CB 37.222 37.222 38.931 -1.709 RESID 88 (I): H 7.186 7.186 7.132 0.054 RESID 89 (G): C 173.646 173.646 174.722 -1.076 RESID 89 (G): CA 45.261 45.261 45.496 -0.235 RESID 90 (K): N 119.499 119.499 119.865 -0.366 RESID 90 (K): HA 4.373 4.373 4.411 -0.038 RESID 90 (K): C 175.567 175.567 176.598 -1.031 RESID 90 (K): CA 54.815 54.815 54.492 0.323 RESID 90 (K): CB 33.730 33.730 33.404 0.326 RESID 90 (K): H 7.124 7.124 8.017 -0.893 RESID 91 (Q): HA 4.465 4.465 4.469 -0.004 RESID 91 (Q): C 174.876 174.876 174.562 0.314 RESID 91 (Q): CA 55.210 55.210 55.084 0.126 RESID 91 (Q): CB 27.997 27.997 27.560 0.437 RESID 92 (L): N 126.490 126.490 123.158 3.332 RESID 92 (L): HA 4.649 4.649 4.727 -0.078 RESID 92 (L): C 174.315 174.315 176.130 -1.815 RESID 92 (L): CA 52.443 52.443 52.760 -0.317 RESID 92 (L): CB 43.087 43.087 41.693 1.395 RESID 92 (L): H 8.003 8.003 7.739 0.264 RESID 93 (P): HA 4.343 4.343 4.483 -0.140 RESID 93 (P): CB 31.556 31.556 32.442 -0.886 RESID 95 (N): HA 4.501 4.501 4.638 -0.137 RESID 95 (N): C 175.480 175.480 176.203 -0.723 RESID 95 (N): CA 54.749 54.749 54.947 -0.198 RESID 95 (N): CB 37.156 37.156 38.252 -1.096 RESID 96 (Q): N 117.102 117.102 117.775 -0.673 RESID 96 (Q): HA 4.358 4.358 4.372 -0.014 RESID 96 (Q): C 175.891 175.891 174.433 1.458 RESID 96 (Q): CA 55.738 55.738 54.599 1.139 RESID 96 (Q): CB 31.819 31.819 27.449 4.370 RESID 96 (Q): H 7.712 7.712 8.309 -0.597 RESID 97 (A): N 121.724 121.724 123.731 -2.007 RESID 97 (A): HA 3.979 3.979 4.216 -0.237 RESID 97 (A): C 178.481 178.481 176.970 1.511 RESID 97 (A): CA 53.563 53.563 52.446 1.117 RESID 97 (A): CB 19.827 19.827 19.472 0.355 RESID 97 (A): H 7.499 7.499 7.222 0.277 RESID 98 (R): N 123.817 123.817 120.085 3.732 RESID 98 (R): HA 3.964 3.964 4.041 -0.077 RESID 98 (R): C 172.199 172.199 173.750 -1.551 RESID 98 (R): CA 53.959 53.959 54.372 -0.413 RESID 98 (R): CB 30.040 30.040 29.448 0.592 RESID 98 (R): H 10.810 10.810 8.287 2.523 RESID 99 (A): N 115.496 115.496 119.359 -3.863 RESID 99 (A): HA 5.074 5.074 3.548 1.526 RESID 99 (A): C 175.740 175.740 174.665 1.075 RESID 99 (A): CA 51.586 51.586 50.745 0.841 RESID 99 (A): CB 23.780 23.780 20.918 2.862 RESID 99 (A): H 6.200 6.200 6.982 -0.782 RESID 100 (W): N 120.396 120.396 118.111 2.285 RESID 100 (W): HA 4.999 4.999 5.013 -0.014 RESID 100 (W): C 174.358 174.358 174.859 -0.501 RESID 100 (W): CA 57.385 57.385 56.086 1.299 RESID 100 (W): CB 33.071 33.071 33.532 -0.461 RESID 100 (W): H 9.944 9.944 9.038 0.906 RESID 101 (S): N 121.404 121.404 114.838 6.566 RESID 101 (S): HA 3.720 3.720 5.153 -1.433 RESID 101 (S): C 175.653 175.653 175.493 0.160 RESID 101 (S): CA 57.319 57.319 56.892 0.427 RESID 101 (S): CB 62.913 62.913 65.320 -2.408 RESID 101 (S): H 8.584 8.584 8.783 -0.199 RESID 102 (W): N 121.358 121.358 124.690 -3.332 RESID 102 (W): HA 4.569 4.569 4.424 0.145 RESID 102 (W): C 178.891 178.891 177.576 1.315 RESID 102 (W): CA 61.207 61.207 61.413 -0.206 RESID 102 (W): CB 28.854 28.854 29.575 -0.721 RESID 102 (W): H 8.796 8.796 9.233 -0.437 RESID 103 (E): N 119.671 119.671 118.565 1.106 RESID 103 (E): HA 4.052 4.052 4.170 -0.118 RESID 103 (E): C 177.747 177.747 178.615 -0.868 RESID 103 (E): CA 59.691 59.691 59.069 0.622 RESID 103 (E): CB 29.645 29.645 28.761 0.884 RESID 103 (E): H 8.363 8.363 8.907 -0.544 RESID 104 (F): N 121.862 121.862 121.437 0.425 RESID 104 (F): HA 4.203 4.203 4.522 -0.319 RESID 104 (F): C 177.855 177.855 176.587 1.268 RESID 104 (F): CA 61.338 61.338 60.301 1.037 RESID 104 (F): CB 39.199 39.199 40.369 -1.170 RESID 104 (F): H 8.178 8.178 8.093 0.085 RESID 105 (I): N 120.351 120.351 120.960 -0.609 RESID 105 (I): HA 3.049 3.049 3.266 -0.217 RESID 105 (I): C 177.272 177.272 177.832 -0.560 RESID 105 (I): CA 65.557 65.557 65.751 -0.194 RESID 105 (I): CB 37.947 37.947 37.443 0.504 RESID 105 (I): H 8.084 8.084 7.992 0.091 RESID 106 (K): N 117.443 117.443 118.113 -0.670 RESID 106 (K): HA 3.891 3.891 3.977 -0.086 RESID 106 (K): C 179.863 179.863 178.636 1.227 RESID 106 (K): CA 60.218 60.218 59.576 0.642 RESID 106 (K): CB 31.951 31.951 32.136 -0.185 RESID 106 (K): H 8.928 8.928 7.804 1.124 RESID 107 (N): N 119.372 119.372 118.452 0.920 RESID 107 (N): HA 4.476 4.476 4.350 0.126 RESID 107 (N): C 177.769 177.769 177.547 0.222 RESID 107 (N): CA 56.067 56.067 56.057 0.010 RESID 107 (N): CB 37.947 37.947 38.327 -0.380 RESID 107 (N): H 8.303 8.303 7.579 0.724 RESID 108 (R): N 121.312 121.312 118.964 2.348 RESID 108 (R): HA 3.883 3.883 3.787 0.096 RESID 108 (R): C 178.567 178.567 178.652 -0.085 RESID 108 (R): CA 58.439 58.439 58.276 0.163 RESID 108 (R): CB 29.381 29.381 29.431 -0.050 RESID 108 (R): H 7.851 7.851 7.712 0.139 RESID 109 (L): N 117.390 117.390 120.030 -2.640 RESID 109 (L): HA 3.893 3.893 3.888 0.005 RESID 109 (L): C 178.870 178.870 179.357 -0.487 RESID 109 (L): CA 57.385 57.385 57.825 -0.440 RESID 109 (L): CB 41.439 41.439 41.648 -0.209 RESID 109 (L): H 7.625 7.625 7.397 0.228 RESID 110 (K): N 118.093 118.093 118.135 -0.042 RESID 110 (K): HA 4.097 4.097 3.917 0.180 RESID 110 (K): C 178.913 178.913 179.225 -0.312 RESID 110 (K): CA 58.505 58.505 59.649 -1.144 RESID 110 (K): CB 32.412 32.412 31.865 0.547 RESID 110 (K): H 7.481 7.481 7.953 -0.472 RESID 111 (E): N 118.819 118.819 118.909 -0.090 RESID 111 (E): HA 4.073 4.073 4.069 0.004 RESID 111 (E): C 177.510 177.510 177.576 -0.066 RESID 111 (E): CA 57.846 57.846 58.897 -1.051 RESID 111 (E): CB 29.842 29.842 29.767 0.075 RESID 111 (E): H 7.855 7.855 7.621 0.234 RESID 112 (L): N 118.312 118.312 113.147 5.165 RESID 112 (L): HA 4.240 4.240 4.654 -0.413 RESID 112 (L): C 176.733 176.733 176.641 0.092 RESID 112 (L): CA 55.210 55.210 54.036 1.173 RESID 112 (L): CB 42.362 42.362 41.777 0.585 RESID 112 (L): H 7.614 7.614 7.458 0.156 RESID 113 (N): HA 4.618 4.618 4.772 -0.154 RESID 113 (N): C 173.883 173.883 173.462 0.421 RESID 113 (N): CA 53.563 53.563 53.048 0.515 RESID 113 (N): CB 38.145 38.145 39.477 -1.332 N HA C CA CB H RESID 33 (K): 3.004 -0.038 1.784 0.212 -0.539 0.878 RESID 34 (E): 1.559 -0.346 0.194 0.132 -0.930 -0.364 RESID 35 (E): -0.108 -0.020 ----- -0.162 0.255 -0.220 RESID 36 (K): 5.283 0.275 0.617 -0.531 2.888 -0.013 RESID 37 (K): ----- -0.028 0.645 0.465 -1.378 ----- RESID 38 (V): 5.283 0.158 -0.365 2.186 -0.135 -0.231 RESID 39 (R): 1.442 0.359 -1.437 -1.136 2.402 0.414 RESID 40 (E): -1.541 0.113 1.555 0.639 0.084 -0.347 RESID 41 (L): -0.665 -0.103 2.246 2.367 0.864 -0.455 RESID 42 (T): -3.569 -0.251 0.010 0.938 -1.353 0.998 RESID 43 (P): ----- 0.050 0.667 0.597 -0.497 ----- RESID 44 (Q): -2.282 -0.127 0.951 0.503 -0.455 -0.361 RESID 45 (E): 2.454 -0.251 -0.247 0.078 1.100 -0.666 RESID 46 (L): 0.830 -0.086 -0.285 0.365 -0.888 0.768 RESID 47 (E): -1.349 -0.076 -0.019 -0.403 -0.367 -0.005 RESID 48 (L): 2.129 -0.084 -0.520 0.162 0.391 0.090 RESID 49 (F): -1.342 -0.492 -0.679 0.945 -0.120 0.742 RESID 50 (K): -2.405 -0.609 -0.516 0.473 0.436 0.212 RESID 51 (R): -1.902 -0.052 0.922 -0.470 -0.072 -0.639 RESID 52 (A): -0.185 -0.484 -0.075 0.611 1.724 0.644 RESID 53 (M): -6.731 0.117 -0.188 -1.622 -1.914 -0.340 RESID 54 (G): 0.936 ----- -0.048 1.335 ----- 0.035 RESID 55 (I): -1.545 0.468 0.023 0.769 -0.852 0.269 RESID 56 (T): 3.806 0.195 -0.759 0.426 1.745 1.613 RESID 58 (H): ----- 0.229 1.237 -0.497 0.721 ----- RESID 59 (N): -0.998 0.310 2.694 0.684 1.497 -0.284 RESID 60 (Y): -0.146 -0.467 0.284 1.161 0.330 0.579 RESID 61 (W): -0.517 0.121 0.839 -0.625 -1.198 0.380 RESID 62 (Q): 2.906 -0.127 1.337 -0.154 -0.008 -0.696 RESID 63 (W): 0.750 -0.374 1.031 0.779 0.159 -0.092 RESID 64 (A): 2.646 -0.809 0.111 0.667 -0.635 1.300 RESID 65 (S): -0.070 0.028 0.220 0.548 -0.681 -0.397 RESID 66 (R): -1.814 -0.148 -1.140 0.436 1.440 0.187 RESID 67 (T): -6.934 0.231 -0.701 -0.836 1.296 -0.571 RESID 68 (N): -0.477 0.106 0.065 -0.715 -1.020 0.016 RESID 69 (N): -1.424 -0.618 -0.555 -0.976 -0.926 0.638 RESID 70 (F): 2.366 -0.649 0.098 0.964 -1.708 0.117 RESID 71 (K): 2.674 0.137 0.116 -0.424 -1.389 0.464 RESID 72 (L): -2.364 0.692 0.794 -0.819 0.908 -0.134 RESID 73 (L): 4.108 0.047 -0.986 -1.533 0.411 0.955 RESID 74 (T): -6.199 0.822 -1.754 -3.003 1.165 0.603 RESID 75 (D): -1.004 0.607 1.375 -0.954 0.115 -0.247 RESID 76 (G): -2.193 ----- -0.910 -1.076 ----- 0.452 RESID 77 (E): 4.734 -0.023 1.319 3.646 -0.167 1.410 RESID 78 (W): 6.590 0.031 -0.557 2.756 2.825 1.740 RESID 79 (V): 5.807 1.224 -0.156 -1.331 2.461 1.539 RESID 80 (W): -0.493 1.053 -0.669 2.327 1.931 1.928 RESID 81 (V): 1.422 0.127 -0.090 0.729 -0.490 0.001 RESID 82 (E): 0.147 0.079 -1.277 1.024 0.100 0.496 RESID 83 (G): 1.462 ----- 2.110 -0.269 ----- 0.226 RESID 84 (Y): -0.068 -0.402 -1.330 2.600 -1.003 0.500 RESID 85 (E): 0.890 -0.830 0.809 0.671 -1.384 0.476 RESID 86 (E): 1.761 -0.264 0.307 1.133 0.746 -0.078 RESID 87 (H): 0.645 -0.564 1.454 1.081 2.662 0.345 RESID 88 (I): 0.560 -2.089 0.181 2.504 -1.709 0.054 RESID 89 (G): ----- ----- -1.076 -0.235 ----- ----- RESID 90 (K): -0.366 -0.038 -1.031 0.323 0.326 -0.893 RESID 91 (Q): ----- -0.004 0.314 0.126 0.437 ----- RESID 92 (L): 3.332 -0.078 -1.815 -0.317 1.395 0.264 RESID 93 (P): ----- -0.140 ----- ----- -0.886 ----- RESID 95 (N): ----- -0.137 -0.723 -0.198 -1.096 ----- RESID 96 (Q): -0.673 -0.014 1.458 1.139 4.370 -0.597 RESID 97 (A): -2.007 -0.237 1.511 1.117 0.355 0.277 RESID 98 (R): 3.732 -0.077 -1.551 -0.413 0.592 2.523 RESID 99 (A): -3.863 1.526 1.075 0.841 2.862 -0.782 RESID 100 (W): 2.285 -0.014 -0.501 1.299 -0.461 0.906 RESID 101 (S): 6.566 -1.433 0.160 0.427 -2.408 -0.199 RESID 102 (W): -3.332 0.145 1.315 -0.206 -0.721 -0.437 RESID 103 (E): 1.106 -0.118 -0.868 0.622 0.884 -0.544 RESID 104 (F): 0.425 -0.319 1.268 1.037 -1.170 0.085 RESID 105 (I): -0.609 -0.217 -0.560 -0.194 0.504 0.091 RESID 106 (K): -0.670 -0.086 1.227 0.642 -0.185 1.124 RESID 107 (N): 0.920 0.126 0.222 0.010 -0.380 0.724 RESID 108 (R): 2.348 0.096 -0.085 0.163 -0.050 0.139 RESID 109 (L): -2.640 0.005 -0.487 -0.440 -0.209 0.228 RESID 110 (K): -0.042 0.180 -0.312 -1.144 0.547 -0.472 RESID 111 (E): -0.090 0.004 -0.066 -1.051 0.075 0.234 RESID 112 (L): 5.165 -0.413 0.092 1.173 0.585 0.156 RESID 113 (N): ----- -0.154 0.421 0.515 -1.332 ----- DATA CS_STAT_INFO N RMS: 2.846 ppm Count: 72 Average Difference: -0.418 +/- 2.835 ppm DATA CS_STAT_INFO HA RMS: 0.491 ppm Count: 84 Average Difference: 0.026 +/- 0.493 ppm DATA CS_STAT_INFO C RMS: 0.980 ppm Count: 78 Average Difference: -0.151 +/- 0.974 ppm DATA CS_STAT_INFO CA RMS: 1.129 ppm Count: 79 Average Difference: -0.320 +/- 1.090 ppm DATA CS_STAT_INFO CB RMS: 1.301 ppm Count: 76 Average Difference: -0.190 +/- 1.296 ppm DATA CS_STAT_INFO HN RMS: 0.720 ppm Count: 72 Average Difference: -0.240 +/- 0.684 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 32 (E): N 121.770 121.770 123.974 -2.204 RESID 32 (E): HA 4.272 4.272 4.463 -0.191 RESID 32 (E): C 176.387 176.387 175.156 1.231 RESID 32 (E): CA 56.858 56.858 55.977 0.881 RESID 32 (E): CB 30.106 30.106 31.598 -1.492 RESID 32 (E): H 8.340 8.340 8.140 0.200 RESID 33 (K): N 122.091 122.091 119.164 2.927 RESID 33 (K): HA 4.345 4.345 4.062 0.283 RESID 33 (K): C 176.344 176.344 175.618 0.726 RESID 33 (K): CA 56.067 56.067 57.031 -0.964 RESID 33 (K): CB 33.203 33.203 31.160 2.043 RESID 33 (K): H 8.244 8.244 8.444 -0.200 RESID 34 (E): N 122.320 122.320 118.928 3.392 RESID 34 (E): HA 4.339 4.339 4.416 -0.077 RESID 34 (E): C 176.279 176.279 176.024 0.255 RESID 34 (E): CA 56.133 56.133 55.246 0.887 RESID 34 (E): CB 30.501 30.501 31.020 -0.519 RESID 34 (E): H 8.355 8.355 7.967 0.388 RESID 35 (E): N 122.961 122.961 121.068 1.893 RESID 35 (E): HA 4.347 4.347 4.329 0.018 RESID 35 (E): CA 56.462 56.462 56.799 -0.337 RESID 35 (E): CB 30.435 30.435 30.184 0.251 RESID 35 (E): H 8.434 8.434 8.541 -0.107 RESID 36 (K): N 123.420 123.420 120.423 2.997 RESID 36 (K): HA 4.397 4.397 4.049 0.348 RESID 36 (K): C 176.107 176.107 175.315 0.792 RESID 36 (K): CA 56.528 56.528 56.822 -0.294 RESID 36 (K): CB 32.873 32.873 31.516 1.357 RESID 36 (K): H 8.439 8.439 8.219 0.220 RESID 37 (K): HA 4.493 4.493 4.571 -0.078 RESID 37 (K): C 175.632 175.632 176.259 -0.627 RESID 37 (K): CA 56.067 56.067 55.291 0.777 RESID 37 (K): CB 33.269 33.269 34.020 -0.751 RESID 38 (V): N 122.379 122.379 119.534 2.845 RESID 38 (V): HA 4.626 4.626 4.252 0.374 RESID 38 (V): C 175.718 175.718 175.883 -0.165 RESID 38 (V): CA 62.459 62.459 61.872 0.587 RESID 38 (V): CB 33.137 33.137 31.963 1.174 RESID 38 (V): H 8.106 8.106 8.649 -0.543 RESID 39 (R): N 123.328 123.328 122.066 1.262 RESID 39 (R): HA 4.957 4.957 4.670 0.287 RESID 39 (R): C 174.336 174.336 175.633 -1.297 RESID 39 (R): CA 54.090 54.090 54.678 -0.588 RESID 39 (R): CB 33.071 33.071 30.840 2.231 RESID 39 (R): H 9.009 9.009 8.729 0.280 RESID 40 (E): N 118.231 118.231 119.182 -0.951 RESID 40 (E): HA 4.609 4.609 4.407 0.202 RESID 40 (E): C 177.618 177.618 176.183 1.435 RESID 40 (E): CA 56.528 56.528 56.060 0.468 RESID 40 (E): CB 30.633 30.633 30.270 0.363 RESID 40 (E): H 8.379 8.379 8.330 0.049 RESID 41 (L): N 122.732 122.732 121.987 0.745 RESID 41 (L): HA 4.504 4.504 4.631 -0.127 RESID 41 (L): C 178.611 178.611 177.178 1.433 RESID 41 (L): CA 56.462 56.462 54.292 2.170 RESID 41 (L): CB 41.509 41.509 42.533 -1.024 RESID 41 (L): H 8.146 8.146 8.535 -0.389 RESID 42 (T): N 114.255 114.255 115.877 -1.622 RESID 42 (T): HA 4.666 4.666 4.714 -0.048 RESID 42 (T): C 173.883 173.883 173.805 0.078 RESID 42 (T): CA 60.086 60.086 59.590 0.496 RESID 42 (T): CB 68.191 68.191 68.936 -0.745 RESID 42 (T): H 9.198 9.198 7.918 1.280 RESID 43 (P): HA 4.284 4.284 4.270 0.014 RESID 43 (P): C 179.690 179.690 178.586 1.104 RESID 43 (P): CA 65.885 65.885 65.386 0.499 RESID 43 (P): CB 31.556 31.556 31.822 -0.266 RESID 44 (Q): N 116.307 116.307 117.291 -0.984 RESID 44 (Q): HA 4.036 4.036 4.287 -0.251 RESID 44 (Q): C 179.237 179.237 178.034 1.203 RESID 44 (Q): CA 59.559 59.559 58.546 1.013 RESID 44 (Q): CB 27.866 27.866 27.562 0.303 RESID 44 (Q): H 8.256 8.256 8.595 -0.339 RESID 45 (E): N 121.312 121.312 120.110 1.202 RESID 45 (E): HA 3.922 3.922 4.161 -0.239 RESID 45 (E): C 178.827 178.827 179.263 -0.436 RESID 45 (E): CA 59.230 59.230 58.883 0.347 RESID 45 (E): CB 30.567 30.567 29.674 0.892 RESID 45 (E): H 7.883 7.883 8.087 -0.204 RESID 46 (L): N 120.441 120.441 120.121 0.320 RESID 46 (L): HA 4.041 4.041 3.961 0.080 RESID 46 (L): C 178.567 178.567 178.667 -0.100 RESID 46 (L): CA 57.846 57.846 57.779 0.067 RESID 46 (L): CB 41.044 41.044 41.779 -0.735 RESID 46 (L): H 8.649 8.649 7.977 0.672 RESID 47 (E): N 118.750 118.750 119.329 -0.579 RESID 47 (E): HA 3.926 3.926 3.892 0.034 RESID 47 (E): C 179.129 179.129 178.903 0.226 RESID 47 (E): CA 59.493 59.493 59.809 -0.316 RESID 47 (E): CB 29.052 29.052 29.367 -0.315 RESID 47 (E): H 7.795 7.795 7.737 0.058 RESID 48 (L): N 119.856 119.856 118.504 1.352 RESID 48 (L): HA 4.003 4.003 4.106 -0.103 RESID 48 (L): C 178.136 178.136 178.333 -0.197 RESID 48 (L): CA 58.373 58.373 58.102 0.272 RESID 48 (L): CB 41.703 41.703 41.465 0.237 RESID 48 (L): H 7.723 7.723 7.836 -0.113 RESID 49 (F): N 119.456 119.456 120.710 -1.254 RESID 49 (F): HA 3.539 3.539 4.102 -0.563 RESID 49 (F): C 176.128 176.128 176.724 -0.596 RESID 49 (F): CA 62.590 62.590 61.512 1.078 RESID 49 (F): CB 39.331 39.331 39.602 -0.271 RESID 49 (F): H 8.539 8.539 7.952 0.587 RESID 50 (K): N 116.445 116.445 119.526 -3.081 RESID 50 (K): HA 3.260 3.260 3.868 -0.608 RESID 50 (K): C 178.287 178.287 178.917 -0.630 RESID 50 (K): CA 59.955 59.955 59.445 0.510 RESID 50 (K): CB 32.544 32.544 31.899 0.645 RESID 50 (K): H 8.370 8.370 8.073 0.297 RESID 51 (R): N 117.793 117.793 119.080 -1.287 RESID 51 (R): HA 3.936 3.936 3.987 -0.051 RESID 51 (R): C 179.237 179.237 178.044 1.193 RESID 51 (R): CA 58.637 58.637 58.530 0.107 RESID 51 (R): CB 30.304 30.304 29.869 0.435 RESID 51 (R): H 7.827 7.827 8.379 -0.552 RESID 52 (A): N 121.083 121.083 121.489 -0.406 RESID 52 (A): HA 3.553 3.553 4.048 -0.495 RESID 52 (A): C 178.460 178.460 178.820 -0.360 RESID 52 (A): CA 54.815 54.815 53.960 0.855 RESID 52 (A): CB 20.420 20.420 18.924 1.496 RESID 52 (A): H 8.445 8.445 7.301 1.144 RESID 53 (M): N 110.557 110.557 114.499 -3.942 RESID 53 (M): HA 4.064 4.064 3.895 0.169 RESID 53 (M): C 176.430 176.430 177.008 -0.578 RESID 53 (M): CA 53.168 53.168 55.517 -2.349 RESID 53 (M): CB 30.435 30.435 32.116 -1.681 RESID 53 (M): H 7.357 7.357 7.830 -0.473 RESID 54 (G): N 108.400 108.400 107.324 1.076 RESID 54 (G): C 174.595 174.595 174.432 0.163 RESID 54 (G): CA 46.645 46.645 45.353 1.292 RESID 54 (G): H 7.365 7.365 7.552 -0.187 RESID 55 (I): N 120.881 120.881 121.037 -0.156 RESID 55 (I): HA 4.159 4.159 3.620 0.539 RESID 55 (I): C 175.826 175.826 175.332 0.494 RESID 55 (I): CA 62.459 62.459 62.132 0.327 RESID 55 (I): CB 36.234 36.234 37.403 -1.169 RESID 55 (I): H 7.811 7.811 7.310 0.501 RESID 56 (T): N 124.199 124.199 119.966 4.233 RESID 56 (T): HA 4.931 4.931 4.613 0.318 RESID 56 (T): C 173.451 173.451 173.987 -0.536 RESID 56 (T): CA 59.296 59.296 58.671 0.625 RESID 56 (T): CB 70.311 70.311 69.127 1.184 RESID 56 (T): H 9.650 9.650 7.800 1.850 RESID 58 (H): HA 4.630 4.630 4.463 0.167 RESID 58 (H): C 176.776 176.776 176.290 0.486 RESID 58 (H): CA 58.044 58.044 58.082 -0.038 RESID 58 (H): CB 30.963 30.963 29.929 1.034 RESID 59 (N): N 115.116 115.116 115.781 -0.665 RESID 59 (N): HA 5.147 5.147 5.105 0.042 RESID 59 (N): C 177.574 177.574 174.533 3.041 RESID 59 (N): CA 52.048 52.048 52.554 -0.506 RESID 59 (N): CB 38.935 38.935 38.493 0.442 RESID 59 (N): H 7.727 7.727 8.219 -0.492 RESID 60 (Y): N 121.999 121.999 121.940 0.059 RESID 60 (Y): HA 3.876 3.876 4.293 -0.417 RESID 60 (Y): C 177.143 177.143 177.097 0.046 RESID 60 (Y): CA 63.513 63.513 62.495 1.018 RESID 60 (Y): CB 39.067 39.067 38.584 0.483 RESID 60 (Y): H 7.874 7.874 7.108 0.766 RESID 61 (W): N 117.167 117.167 118.670 -1.503 RESID 61 (W): HA 4.468 4.468 4.425 0.043 RESID 61 (W): C 179.086 179.086 178.822 0.264 RESID 61 (W): CA 59.757 59.757 60.200 -0.443 RESID 61 (W): CB 27.866 27.866 29.014 -1.148 RESID 61 (W): H 8.573 8.573 7.913 0.660 RESID 62 (Q): N 122.412 122.412 118.151 4.261 RESID 62 (Q): HA 3.889 3.889 4.026 -0.137 RESID 62 (Q): C 179.301 179.301 178.395 0.906 RESID 62 (Q): CA 58.900 58.900 59.310 -0.410 RESID 62 (Q): CB 28.063 28.063 28.219 -0.156 RESID 62 (Q): H 7.646 7.646 8.276 -0.630 RESID 63 (W): N 120.685 120.685 120.735 -0.050 RESID 63 (W): HA 3.967 3.967 4.242 -0.275 RESID 63 (W): C 179.323 179.323 178.450 0.873 RESID 63 (W): CA 61.338 61.338 60.835 0.503 RESID 63 (W): CB 29.447 29.447 29.253 0.194 RESID 63 (W): H 7.803 7.803 8.075 -0.272 RESID 64 (A): N 126.215 126.215 122.040 4.175 RESID 64 (A): HA 3.140 3.140 4.231 -1.091 RESID 64 (A): C 179.625 179.625 179.442 0.183 RESID 64 (A): CA 55.738 55.738 54.364 1.374 RESID 64 (A): CB 17.587 17.587 18.343 -0.756 RESID 64 (A): H 9.405 9.405 8.450 0.955 RESID 65 (S): N 112.913 112.913 115.563 -2.650 RESID 65 (S): HA 4.293 4.293 4.307 -0.014 RESID 65 (S): C 177.359 177.359 177.063 0.296 RESID 65 (S): CA 61.207 61.207 62.325 -1.118 RESID 65 (S): CB 62.459 62.459 63.285 -0.826 RESID 65 (S): H 7.708 7.708 8.081 -0.373 RESID 66 (R): N 119.568 119.568 119.001 0.567 RESID 66 (R): HA 4.026 4.026 4.131 -0.105 RESID 66 (R): C 176.279 176.279 177.110 -0.831 RESID 66 (R): CA 58.241 58.241 57.929 0.312 RESID 66 (R): CB 31.424 31.424 29.773 1.651 RESID 66 (R): H 7.569 7.569 7.860 -0.291 RESID 67 (T): N 102.542 102.542 107.824 -5.282 RESID 67 (T): HA 4.628 4.628 4.316 0.312 RESID 67 (T): C 172.933 172.933 173.822 -0.889 RESID 67 (T): CA 59.889 59.889 60.516 -0.627 RESID 67 (T): CB 69.907 69.907 68.936 0.971 RESID 67 (T): H 7.219 7.219 7.325 -0.106 RESID 68 (N): N 119.752 119.752 120.471 -0.719 RESID 68 (N): HA 4.419 4.419 4.244 0.175 RESID 68 (N): C 174.790 174.790 174.720 0.070 RESID 68 (N): CA 53.893 53.893 54.115 -0.223 RESID 68 (N): CB 36.102 36.102 37.460 -1.358 RESID 68 (N): H 7.683 7.683 7.538 0.145 RESID 69 (N): N 112.265 112.265 114.207 -1.942 RESID 69 (N): HA 3.884 3.884 4.461 -0.577 RESID 69 (N): C 174.120 174.120 174.668 -0.548 RESID 69 (N): CA 54.024 54.024 54.955 -0.931 RESID 69 (N): CB 36.366 36.366 37.774 -1.408 RESID 69 (N): H 9.491 9.491 8.896 0.595 RESID 70 (F): N 113.274 113.274 110.945 2.329 RESID 70 (F): HA 3.230 3.230 3.909 -0.679 RESID 70 (F): C 174.747 174.747 175.683 -0.936 RESID 70 (F): CA 60.021 60.021 59.222 0.799 RESID 70 (F): CB 35.114 35.114 36.567 -1.453 RESID 70 (F): H 7.639 7.639 7.542 0.097 RESID 71 (K): N 125.023 125.023 120.897 4.126 RESID 71 (K): HA 4.611 4.611 4.331 0.280 RESID 71 (K): C 174.401 174.401 174.891 -0.490 RESID 71 (K): CA 55.079 55.079 55.759 -0.680 RESID 71 (K): CB 29.974 29.974 30.691 -0.717 RESID 71 (K): H 8.106 8.106 7.751 0.355 RESID 72 (L): N 121.587 121.587 120.513 1.074 RESID 72 (L): HA 5.015 5.015 4.301 0.714 RESID 72 (L): C 176.107 176.107 175.965 0.142 RESID 72 (L): CA 52.707 52.707 53.845 -1.138 RESID 72 (L): CB 45.195 45.195 43.380 1.815 RESID 72 (L): H 7.281 7.281 7.479 -0.198 RESID 73 (L): N 123.878 123.878 120.681 3.197 RESID 73 (L): HA 4.683 4.683 4.574 0.109 RESID 73 (L): C 174.574 174.574 175.612 -1.038 RESID 73 (L): CA 52.707 52.707 54.182 -1.476 RESID 73 (L): CB 45.459 45.459 45.092 0.367 RESID 73 (L): H 8.790 8.790 7.908 0.882 RESID 74 (T): N 108.774 108.774 115.001 -6.227 RESID 74 (T): HA 5.283 5.283 4.588 0.695 RESID 74 (T): C 170.710 170.710 172.468 -1.758 RESID 74 (T): CA 58.769 58.769 61.673 -2.904 RESID 74 (T): CB 72.079 72.079 70.787 1.292 RESID 74 (T): H 8.798 8.798 8.171 0.627 RESID 75 (D): N 123.878 123.878 125.191 -1.313 RESID 75 (D): HA 5.542 5.542 4.930 0.612 RESID 75 (D): C 178.330 178.330 176.684 1.646 RESID 75 (D): CA 52.707 52.707 53.769 -1.062 RESID 75 (D): CB 42.297 42.297 42.717 -0.420 RESID 75 (D): H 8.368 8.368 8.642 -0.274 RESID 76 (G): N 109.407 109.407 111.456 -2.049 RESID 76 (G): C 173.430 173.430 174.601 -1.171 RESID 76 (G): CA 45.393 45.393 46.410 -1.018 RESID 76 (G): H 9.217 9.217 8.778 0.439 RESID 77 (E): N 122.228 122.228 117.559 4.669 RESID 77 (E): HA 4.896 4.896 4.881 0.015 RESID 77 (E): C 176.668 176.668 175.499 1.169 RESID 77 (E): CA 58.505 58.505 54.070 4.435 RESID 77 (E): CB 32.610 32.610 33.648 -1.038 RESID 77 (E): H 9.393 9.393 7.974 1.419 RESID 78 (W): N 124.818 124.818 119.584 5.234 RESID 78 (W): HA 5.032 5.032 4.741 0.291 RESID 78 (W): C 175.545 175.545 175.663 -0.118 RESID 78 (W): CA 57.714 57.714 55.593 2.121 RESID 78 (W): CB 32.544 32.544 29.736 2.808 RESID 78 (W): H 10.541 10.541 8.741 1.800 RESID 79 (V): N 125.756 125.756 120.006 5.750 RESID 79 (V): HA 5.248 5.248 4.029 1.219 RESID 79 (V): C 174.747 174.747 174.861 -0.114 RESID 79 (V): CA 60.765 60.765 62.083 -1.318 RESID 79 (V): CB 34.455 34.455 32.073 2.382 RESID 79 (V): H 9.838 9.838 8.300 1.538 RESID 80 (W): N 124.199 124.199 124.809 -0.610 RESID 80 (W): HA 5.679 5.679 4.555 1.124 RESID 80 (W): C 173.235 173.235 174.347 -1.112 RESID 80 (W): CA 57.055 57.055 54.688 2.367 RESID 80 (W): CB 32.478 32.478 30.732 1.746 RESID 80 (W): H 9.172 9.172 7.162 2.010 RESID 81 (V): N 120.547 120.547 120.862 -0.315 RESID 81 (V): HA 4.208 4.208 4.222 -0.014 RESID 81 (V): C 176.107 176.107 176.233 -0.126 RESID 81 (V): CA 61.536 61.536 60.249 1.287 RESID 81 (V): CB 32.544 32.544 33.924 -1.380 RESID 81 (V): H 8.228 8.228 7.932 0.296 RESID 82 (E): N 129.330 129.330 128.982 0.348 RESID 82 (E): HA 4.071 4.071 4.052 0.019 RESID 82 (E): C 176.128 176.128 177.133 -1.005 RESID 82 (E): CA 59.559 59.559 57.622 1.937 RESID 82 (E): CB 30.304 30.304 29.642 0.662 RESID 82 (E): H 8.592 8.592 8.722 -0.130 RESID 83 (G): N 115.738 115.738 112.970 2.768 RESID 83 (G): C 176.236 176.236 174.035 2.201 RESID 83 (G): CA 45.195 45.195 45.221 -0.026 RESID 83 (G): H 9.123 9.123 8.743 0.380 RESID 84 (Y): N 120.121 120.121 120.212 -0.091 RESID 84 (Y): HA 4.389 4.389 4.450 -0.061 RESID 84 (Y): C 175.329 175.329 176.504 -1.175 RESID 84 (Y): CA 58.241 58.241 56.351 1.890 RESID 84 (Y): CB 36.234 36.234 37.321 -1.087 RESID 84 (Y): H 8.829 8.829 8.141 0.688 RESID 85 (E): N 121.404 121.404 121.035 0.369 RESID 85 (E): HA 2.983 2.983 3.913 -0.930 RESID 85 (E): C 178.848 178.848 177.928 0.920 RESID 85 (E): CA 60.416 60.416 59.062 1.354 RESID 85 (E): CB 27.536 27.536 29.431 -1.895 RESID 85 (E): H 9.141 9.141 8.511 0.630 RESID 86 (E): N 118.114 118.114 117.751 0.363 RESID 86 (E): HA 3.927 3.927 4.238 -0.311 RESID 86 (E): C 176.776 176.776 176.871 -0.095 RESID 86 (E): CA 57.978 57.978 57.585 0.393 RESID 86 (E): CB 29.249 29.249 30.164 -0.915 RESID 86 (E): H 8.604 8.604 8.429 0.175 RESID 87 (H): N 117.252 117.252 116.720 0.532 RESID 87 (H): HA 4.125 4.125 4.649 -0.524 RESID 87 (H): C 176.517 176.517 174.471 2.046 RESID 87 (H): CA 56.924 56.924 55.041 1.883 RESID 87 (H): CB 32.742 32.742 29.464 3.278 RESID 87 (H): H 8.084 8.084 7.437 0.647 RESID 88 (I): N 120.900 120.900 120.040 0.860 RESID 88 (I): HA 2.302 2.302 4.344 -2.042 RESID 88 (I): C 176.560 176.560 176.309 0.251 RESID 88 (I): CA 64.040 64.040 61.496 2.543 RESID 88 (I): CB 37.222 37.222 38.678 -1.456 RESID 88 (I): H 7.186 7.186 7.108 0.078 RESID 89 (G): C 173.646 173.646 174.325 -0.679 RESID 89 (G): CA 45.261 45.261 45.217 0.044 RESID 90 (K): N 119.499 119.499 120.430 -0.931 RESID 90 (K): HA 4.373 4.373 4.505 -0.132 RESID 90 (K): C 175.567 175.567 176.511 -0.944 RESID 90 (K): CA 54.815 54.815 54.901 -0.086 RESID 90 (K): CB 33.730 33.730 33.543 0.187 RESID 90 (K): H 7.124 7.124 8.020 -0.896 RESID 91 (Q): HA 4.465 4.465 4.496 -0.031 RESID 91 (Q): C 174.876 174.876 174.907 -0.031 RESID 91 (Q): CA 55.210 55.210 55.288 -0.078 RESID 91 (Q): CB 27.997 27.997 26.617 1.379 RESID 92 (L): N 126.490 126.490 122.718 3.772 RESID 92 (L): HA 4.649 4.649 4.929 -0.280 RESID 92 (L): C 174.315 174.315 175.357 -1.042 RESID 92 (L): CA 52.443 52.443 51.648 0.795 RESID 92 (L): CB 43.087 43.087 40.879 2.208 RESID 92 (L): H 8.003 8.003 7.713 0.290 RESID 93 (P): HA 4.343 4.343 4.489 -0.146 RESID 93 (P): CB 31.556 31.556 32.689 -1.133 RESID 95 (N): HA 4.501 4.501 4.464 0.037 RESID 95 (N): C 175.480 175.480 175.850 -0.370 RESID 95 (N): CA 54.749 54.749 55.185 -0.436 RESID 95 (N): CB 37.156 37.156 38.260 -1.104 RESID 96 (Q): N 117.102 117.102 116.592 0.510 RESID 96 (Q): HA 4.358 4.358 4.472 -0.114 RESID 96 (Q): C 175.891 175.891 174.202 1.689 RESID 96 (Q): CA 55.738 55.738 54.572 1.165 RESID 96 (Q): CB 31.819 31.819 28.863 2.956 RESID 96 (Q): H 7.712 7.712 7.790 -0.078 RESID 97 (A): N 121.724 121.724 123.539 -1.815 RESID 97 (A): HA 3.979 3.979 4.425 -0.446 RESID 97 (A): C 178.481 178.481 177.155 1.326 RESID 97 (A): CA 53.563 53.563 51.653 1.910 RESID 97 (A): CB 19.827 19.827 19.475 0.352 RESID 97 (A): H 7.499 7.499 7.668 -0.169 RESID 98 (R): N 123.817 123.817 124.592 -0.775 RESID 98 (R): HA 3.964 3.964 4.115 -0.151 RESID 98 (R): C 172.199 172.199 173.673 -1.474 RESID 98 (R): CA 53.959 53.959 54.674 -0.715 RESID 98 (R): CB 30.040 30.040 28.970 1.070 RESID 98 (R): H 10.810 10.810 8.594 2.216 RESID 99 (A): N 115.496 115.496 120.591 -5.095 RESID 99 (A): HA 5.074 5.074 3.540 1.534 RESID 99 (A): C 175.740 175.740 174.350 1.390 RESID 99 (A): CA 51.586 51.586 51.108 0.478 RESID 99 (A): CB 23.780 23.780 20.670 3.110 RESID 99 (A): H 6.200 6.200 6.783 -0.583 RESID 100 (W): N 120.396 120.396 118.678 1.718 RESID 100 (W): HA 4.999 4.999 5.182 -0.183 RESID 100 (W): C 174.358 174.358 174.360 -0.002 RESID 100 (W): CA 57.385 57.385 55.468 1.917 RESID 100 (W): CB 33.071 33.071 33.008 0.062 RESID 100 (W): H 9.944 9.944 8.816 1.128 RESID 101 (S): N 121.404 121.404 114.608 6.796 RESID 101 (S): HA 3.720 3.720 5.145 -1.425 RESID 101 (S): C 175.653 175.653 175.763 -0.110 RESID 101 (S): CA 57.319 57.319 55.907 1.412 RESID 101 (S): CB 62.913 62.913 64.936 -2.023 RESID 101 (S): H 8.584 8.584 8.723 -0.139 RESID 102 (W): N 121.358 121.358 125.860 -4.502 RESID 102 (W): HA 4.569 4.569 4.487 0.082 RESID 102 (W): C 178.891 178.891 177.809 1.082 RESID 102 (W): CA 61.207 61.207 60.946 0.261 RESID 102 (W): CB 28.854 28.854 29.785 -0.931 RESID 102 (W): H 8.796 8.796 9.195 -0.399 RESID 103 (E): N 119.671 119.671 118.871 0.800 RESID 103 (E): HA 4.052 4.052 4.091 -0.039 RESID 103 (E): C 177.747 177.747 179.063 -1.316 RESID 103 (E): CA 59.691 59.691 59.059 0.632 RESID 103 (E): CB 29.645 29.645 29.520 0.125 RESID 103 (E): H 8.363 8.363 8.034 0.329 RESID 104 (F): N 121.862 121.862 120.877 0.985 RESID 104 (F): HA 4.203 4.203 4.461 -0.258 RESID 104 (F): C 177.855 177.855 176.529 1.326 RESID 104 (F): CA 61.338 61.338 60.264 1.074 RESID 104 (F): CB 39.199 39.199 39.742 -0.543 RESID 104 (F): H 8.178 8.178 8.139 0.039 RESID 105 (I): N 120.351 120.351 121.015 -0.664 RESID 105 (I): HA 3.049 3.049 3.152 -0.103 RESID 105 (I): C 177.272 177.272 177.866 -0.594 RESID 105 (I): CA 65.557 65.557 65.576 -0.019 RESID 105 (I): CB 37.947 37.947 37.482 0.465 RESID 105 (I): H 8.084 8.084 8.042 0.042 RESID 106 (K): N 117.443 117.443 118.218 -0.775 RESID 106 (K): HA 3.891 3.891 3.962 -0.071 RESID 106 (K): C 179.863 179.863 178.729 1.134 RESID 106 (K): CA 60.218 60.218 59.507 0.711 RESID 106 (K): CB 31.951 31.951 32.212 -0.261 RESID 106 (K): H 8.928 8.928 7.832 1.096 RESID 107 (N): N 119.372 119.372 118.390 0.982 RESID 107 (N): HA 4.476 4.476 4.374 0.102 RESID 107 (N): C 177.769 177.769 177.547 0.222 RESID 107 (N): CA 56.067 56.067 56.054 0.013 RESID 107 (N): CB 37.947 37.947 38.412 -0.465 RESID 107 (N): H 8.303 8.303 7.613 0.690 RESID 108 (R): N 121.312 121.312 118.961 2.351 RESID 108 (R): HA 3.883 3.883 3.818 0.065 RESID 108 (R): C 178.567 178.567 178.658 -0.091 RESID 108 (R): CA 58.439 58.439 58.392 0.048 RESID 108 (R): CB 29.381 29.381 29.439 -0.058 RESID 108 (R): H 7.851 7.851 7.698 0.153 RESID 109 (L): N 117.390 117.390 119.473 -2.083 RESID 109 (L): HA 3.893 3.893 3.909 -0.016 RESID 109 (L): C 178.870 178.870 179.017 -0.147 RESID 109 (L): CA 57.385 57.385 57.728 -0.343 RESID 109 (L): CB 41.439 41.439 41.601 -0.162 RESID 109 (L): H 7.625 7.625 7.295 0.330 RESID 110 (K): N 118.093 118.093 117.701 0.392 RESID 110 (K): HA 4.097 4.097 3.942 0.155 RESID 110 (K): C 178.913 178.913 177.891 1.022 RESID 110 (K): CA 58.505 58.505 59.483 -0.978 RESID 110 (K): CB 32.412 32.412 32.180 0.232 RESID 110 (K): H 7.481 7.481 7.394 0.087 RESID 111 (E): N 118.819 118.819 115.898 2.921 RESID 111 (E): HA 4.073 4.073 4.095 -0.022 RESID 111 (E): C 177.510 177.510 177.712 -0.202 RESID 111 (E): CA 57.846 57.846 57.894 -0.048 RESID 111 (E): CB 29.842 29.842 29.526 0.316 RESID 111 (E): H 7.855 7.855 7.488 0.367 RESID 112 (L): N 118.312 118.312 117.381 0.931 RESID 112 (L): HA 4.240 4.240 4.148 0.092 RESID 112 (L): C 176.733 176.733 176.741 -0.008 RESID 112 (L): CA 55.210 55.210 55.990 -0.780 RESID 112 (L): CB 42.362 42.362 42.649 -0.287 RESID 112 (L): H 7.614 7.614 7.283 0.331 RESID 113 (N): HA 4.618 4.618 4.785 -0.167 RESID 113 (N): C 173.883 173.883 174.161 -0.278 RESID 113 (N): CA 53.563 53.563 52.378 1.185 RESID 113 (N): CB 38.145 38.145 39.775 -1.630 N HA C CA CB H RESID 33 (K): 2.927 0.283 0.726 -0.964 2.043 -0.200 RESID 34 (E): 3.392 -0.077 0.255 0.887 -0.519 0.388 RESID 35 (E): 1.893 0.018 ----- -0.337 0.251 -0.107 RESID 36 (K): 2.997 0.348 0.792 -0.294 1.357 0.220 RESID 37 (K): ----- -0.078 -0.627 0.777 -0.751 ----- RESID 38 (V): 2.845 0.374 -0.165 0.587 1.174 -0.543 RESID 39 (R): 1.262 0.287 -1.297 -0.588 2.231 0.280 RESID 40 (E): -0.951 0.202 1.435 0.468 0.363 0.049 RESID 41 (L): 0.745 -0.127 1.433 2.170 -1.024 -0.389 RESID 42 (T): -1.622 -0.048 0.078 0.496 -0.745 1.280 RESID 43 (P): ----- 0.014 1.104 0.499 -0.266 ----- RESID 44 (Q): -0.984 -0.251 1.203 1.013 0.303 -0.339 RESID 45 (E): 1.202 -0.239 -0.436 0.347 0.892 -0.204 RESID 46 (L): 0.320 0.080 -0.100 0.067 -0.735 0.672 RESID 47 (E): -0.579 0.034 0.226 -0.316 -0.315 0.058 RESID 48 (L): 1.352 -0.103 -0.197 0.272 0.237 -0.113 RESID 49 (F): -1.254 -0.563 -0.596 1.078 -0.271 0.587 RESID 50 (K): -3.081 -0.608 -0.630 0.510 0.645 0.297 RESID 51 (R): -1.287 -0.051 1.193 0.107 0.435 -0.552 RESID 52 (A): -0.406 -0.495 -0.360 0.855 1.496 1.144 RESID 53 (M): -3.942 0.169 -0.578 -2.349 -1.681 -0.473 RESID 54 (G): 1.076 ----- 0.163 1.292 ----- -0.187 RESID 55 (I): -0.156 0.539 0.494 0.327 -1.169 0.501 RESID 56 (T): 4.233 0.318 -0.536 0.625 1.184 1.850 RESID 58 (H): ----- 0.167 0.486 -0.038 1.034 ----- RESID 59 (N): -0.665 0.042 3.041 -0.506 0.442 -0.492 RESID 60 (Y): 0.059 -0.417 0.046 1.018 0.483 0.766 RESID 61 (W): -1.503 0.043 0.264 -0.443 -1.148 0.660 RESID 62 (Q): 4.261 -0.137 0.906 -0.410 -0.156 -0.630 RESID 63 (W): -0.050 -0.275 0.873 0.503 0.194 -0.272 RESID 64 (A): 4.175 -1.091 0.183 1.374 -0.756 0.955 RESID 65 (S): -2.650 -0.014 0.296 -1.118 -0.826 -0.373 RESID 66 (R): 0.567 -0.105 -0.831 0.312 1.651 -0.291 RESID 67 (T): -5.282 0.312 -0.889 -0.627 0.971 -0.106 RESID 68 (N): -0.719 0.175 0.070 -0.223 -1.358 0.145 RESID 69 (N): -1.942 -0.577 -0.548 -0.931 -1.408 0.595 RESID 70 (F): 2.329 -0.679 -0.936 0.799 -1.453 0.097 RESID 71 (K): 4.126 0.280 -0.490 -0.680 -0.717 0.355 RESID 72 (L): 1.074 0.714 0.142 -1.138 1.815 -0.198 RESID 73 (L): 3.197 0.109 -1.038 -1.476 0.367 0.882 RESID 74 (T): -6.227 0.695 -1.758 -2.904 1.292 0.627 RESID 75 (D): -1.313 0.612 1.646 -1.062 -0.420 -0.274 RESID 76 (G): -2.049 ----- -1.171 -1.018 ----- 0.439 RESID 77 (E): 4.669 0.015 1.169 4.435 -1.038 1.419 RESID 78 (W): 5.234 0.291 -0.118 2.121 2.808 1.800 RESID 79 (V): 5.750 1.219 -0.114 -1.318 2.382 1.538 RESID 80 (W): -0.610 1.124 -1.112 2.367 1.746 2.010 RESID 81 (V): -0.315 -0.014 -0.126 1.287 -1.380 0.296 RESID 82 (E): 0.348 0.019 -1.005 1.937 0.662 -0.130 RESID 83 (G): 2.768 ----- 2.201 -0.026 ----- 0.380 RESID 84 (Y): -0.091 -0.061 -1.175 1.890 -1.087 0.688 RESID 85 (E): 0.369 -0.930 0.920 1.354 -1.895 0.630 RESID 86 (E): 0.363 -0.311 -0.095 0.393 -0.915 0.175 RESID 87 (H): 0.532 -0.524 2.046 1.883 3.278 0.647 RESID 88 (I): 0.860 -2.042 0.251 2.543 -1.456 0.078 RESID 89 (G): ----- ----- -0.679 0.044 ----- ----- RESID 90 (K): -0.931 -0.132 -0.944 -0.086 0.187 -0.896 RESID 91 (Q): ----- -0.031 -0.031 -0.078 1.379 ----- RESID 92 (L): 3.772 -0.280 -1.042 0.795 2.208 0.290 RESID 93 (P): ----- -0.146 ----- ----- -1.133 ----- RESID 95 (N): ----- 0.037 -0.370 -0.436 -1.104 ----- RESID 96 (Q): 0.510 -0.114 1.689 1.165 2.956 -0.078 RESID 97 (A): -1.815 -0.446 1.326 1.910 0.352 -0.169 RESID 98 (R): -0.775 -0.151 -1.474 -0.715 1.070 2.216 RESID 99 (A): -5.095 1.534 1.390 0.478 3.110 -0.583 RESID 100 (W): 1.718 -0.183 -0.002 1.917 0.062 1.128 RESID 101 (S): 6.796 -1.425 -0.110 1.412 -2.023 -0.139 RESID 102 (W): -4.502 0.082 1.082 0.261 -0.931 -0.399 RESID 103 (E): 0.800 -0.039 -1.316 0.632 0.125 0.329 RESID 104 (F): 0.985 -0.258 1.326 1.074 -0.543 0.039 RESID 105 (I): -0.664 -0.103 -0.594 -0.019 0.465 0.042 RESID 106 (K): -0.775 -0.071 1.134 0.711 -0.261 1.096 RESID 107 (N): 0.982 0.102 0.222 0.013 -0.465 0.690 RESID 108 (R): 2.351 0.065 -0.091 0.048 -0.058 0.153 RESID 109 (L): -2.083 -0.016 -0.147 -0.343 -0.162 0.330 RESID 110 (K): 0.392 0.155 1.022 -0.978 0.232 0.087 RESID 111 (E): 2.921 -0.022 -0.202 -0.048 0.316 0.367 RESID 112 (L): 0.931 0.092 -0.008 -0.780 -0.287 0.331 RESID 113 (N): ----- -0.167 -0.278 1.185 -1.630 ----- DATA CS_STAT_INFO N RMS: 2.607 ppm Count: 72 Average Difference: -0.424 +/- 2.590 ppm DATA CS_STAT_INFO HA RMS: 0.501 ppm Count: 84 Average Difference: 0.007 +/- 0.504 ppm DATA CS_STAT_INFO C RMS: 0.957 ppm Count: 78 Average Difference: -0.126 +/- 0.954 ppm DATA CS_STAT_INFO CA RMS: 1.192 ppm Count: 79 Average Difference: -0.340 +/- 1.149 ppm DATA CS_STAT_INFO CB RMS: 1.273 ppm Count: 76 Average Difference: -0.140 +/- 1.274 ppm DATA CS_STAT_INFO HN RMS: 0.716 ppm Count: 72 Average Difference: -0.301 +/- 0.655 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 32 (E): N 121.770 121.770 122.924 -1.154 RESID 32 (E): HA 4.272 4.272 4.679 -0.407 RESID 32 (E): C 176.387 176.387 175.871 0.516 RESID 32 (E): CA 56.858 56.858 55.725 1.133 RESID 32 (E): CB 30.106 30.106 31.261 -1.155 RESID 32 (E): H 8.340 8.340 8.434 -0.094 RESID 33 (K): N 122.091 122.091 120.485 1.606 RESID 33 (K): HA 4.345 4.345 4.546 -0.201 RESID 33 (K): C 176.344 176.344 174.857 1.487 RESID 33 (K): CA 56.067 56.067 55.811 0.256 RESID 33 (K): CB 33.203 33.203 34.060 -0.858 RESID 33 (K): H 8.244 8.244 8.645 -0.401 RESID 34 (E): N 122.320 122.320 121.940 0.380 RESID 34 (E): HA 4.339 4.339 4.299 0.040 RESID 34 (E): C 176.279 176.279 175.791 0.488 RESID 34 (E): CA 56.133 56.133 56.574 -0.441 RESID 34 (E): CB 30.501 30.501 30.658 -0.157 RESID 34 (E): H 8.355 8.355 8.163 0.192 RESID 35 (E): N 122.961 122.961 122.060 0.901 RESID 35 (E): HA 4.347 4.347 4.569 -0.222 RESID 35 (E): CA 56.462 56.462 55.498 0.964 RESID 35 (E): CB 30.435 30.435 31.835 -1.401 RESID 35 (E): H 8.434 8.434 8.623 -0.189 RESID 36 (K): N 123.420 123.420 122.286 1.134 RESID 36 (K): HA 4.397 4.397 4.473 -0.076 RESID 36 (K): C 176.107 176.107 175.675 0.432 RESID 36 (K): CA 56.528 56.528 56.222 0.306 RESID 36 (K): CB 32.873 32.873 32.770 0.103 RESID 36 (K): H 8.439 8.439 8.485 -0.046 RESID 37 (K): HA 4.493 4.493 4.252 0.241 RESID 37 (K): C 175.632 175.632 176.617 -0.985 RESID 37 (K): CA 56.067 56.067 56.159 -0.092 RESID 37 (K): CB 33.269 33.269 32.437 0.832 RESID 38 (V): N 122.379 122.379 114.379 8.000 RESID 38 (V): HA 4.626 4.626 4.089 0.537 RESID 38 (V): C 175.718 175.718 176.177 -0.459 RESID 38 (V): CA 62.459 62.459 62.446 0.013 RESID 38 (V): CB 33.137 33.137 32.047 1.090 RESID 38 (V): H 8.106 8.106 8.187 -0.081 RESID 39 (R): N 123.328 123.328 122.282 1.046 RESID 39 (R): HA 4.957 4.957 4.468 0.489 RESID 39 (R): C 174.336 174.336 175.895 -1.559 RESID 39 (R): CA 54.090 54.090 55.387 -1.297 RESID 39 (R): CB 33.071 33.071 30.961 2.110 RESID 39 (R): H 9.009 9.009 8.563 0.446 RESID 40 (E): N 118.231 118.231 118.884 -0.653 RESID 40 (E): HA 4.609 4.609 4.391 0.218 RESID 40 (E): C 177.618 177.618 176.281 1.337 RESID 40 (E): CA 56.528 56.528 55.751 0.777 RESID 40 (E): CB 30.633 30.633 30.230 0.403 RESID 40 (E): H 8.379 8.379 8.429 -0.050 RESID 41 (L): N 122.732 122.732 122.619 0.113 RESID 41 (L): HA 4.504 4.504 4.677 -0.173 RESID 41 (L): C 178.611 178.611 176.449 2.162 RESID 41 (L): CA 56.462 56.462 53.798 2.664 RESID 41 (L): CB 41.509 41.509 39.958 1.552 RESID 41 (L): H 8.146 8.146 8.516 -0.370 RESID 42 (T): N 114.255 114.255 115.668 -1.413 RESID 42 (T): HA 4.666 4.666 4.773 -0.107 RESID 42 (T): C 173.883 173.883 174.025 -0.142 RESID 42 (T): CA 60.086 60.086 59.308 0.778 RESID 42 (T): CB 68.191 68.191 69.186 -0.995 RESID 42 (T): H 9.198 9.198 7.903 1.295 RESID 43 (P): HA 4.284 4.284 4.357 -0.073 RESID 43 (P): C 179.690 179.690 178.472 1.218 RESID 43 (P): CA 65.885 65.885 65.563 0.322 RESID 43 (P): CB 31.556 31.556 31.937 -0.381 RESID 44 (Q): N 116.307 116.307 117.349 -1.042 RESID 44 (Q): HA 4.036 4.036 4.364 -0.328 RESID 44 (Q): C 179.237 179.237 178.049 1.188 RESID 44 (Q): CA 59.559 59.559 58.650 0.909 RESID 44 (Q): CB 27.866 27.866 27.458 0.408 RESID 44 (Q): H 8.256 8.256 8.576 -0.320 RESID 45 (E): N 121.312 121.312 119.830 1.482 RESID 45 (E): HA 3.922 3.922 4.230 -0.308 RESID 45 (E): C 178.827 178.827 178.940 -0.113 RESID 45 (E): CA 59.230 59.230 58.798 0.432 RESID 45 (E): CB 30.567 30.567 29.445 1.122 RESID 45 (E): H 7.883 7.883 8.466 -0.583 RESID 46 (L): N 120.441 120.441 119.590 0.851 RESID 46 (L): HA 4.041 4.041 4.148 -0.107 RESID 46 (L): C 178.567 178.567 178.796 -0.229 RESID 46 (L): CA 57.846 57.846 57.419 0.427 RESID 46 (L): CB 41.044 41.044 41.955 -0.911 RESID 46 (L): H 8.649 8.649 7.898 0.751 RESID 47 (E): N 118.750 118.750 120.248 -1.498 RESID 47 (E): HA 3.926 3.926 3.921 0.005 RESID 47 (E): C 179.129 179.129 179.160 -0.031 RESID 47 (E): CA 59.493 59.493 60.078 -0.585 RESID 47 (E): CB 29.052 29.052 29.373 -0.321 RESID 47 (E): H 7.795 7.795 8.026 -0.231 RESID 48 (L): N 119.856 119.856 117.975 1.881 RESID 48 (L): HA 4.003 4.003 4.154 -0.151 RESID 48 (L): C 178.136 178.136 178.322 -0.186 RESID 48 (L): CA 58.373 58.373 58.238 0.135 RESID 48 (L): CB 41.703 41.703 41.532 0.171 RESID 48 (L): H 7.723 7.723 7.582 0.141 RESID 49 (F): N 119.456 119.456 121.123 -1.667 RESID 49 (F): HA 3.539 3.539 4.211 -0.672 RESID 49 (F): C 176.128 176.128 176.723 -0.595 RESID 49 (F): CA 62.590 62.590 61.435 1.155 RESID 49 (F): CB 39.331 39.331 39.681 -0.350 RESID 49 (F): H 8.539 8.539 7.941 0.598 RESID 50 (K): N 116.445 116.445 119.373 -2.928 RESID 50 (K): HA 3.260 3.260 3.846 -0.586 RESID 50 (K): C 178.287 178.287 178.653 -0.366 RESID 50 (K): CA 59.955 59.955 59.498 0.458 RESID 50 (K): CB 32.544 32.544 32.010 0.534 RESID 50 (K): H 8.370 8.370 8.617 -0.247 RESID 51 (R): N 117.793 117.793 120.321 -2.528 RESID 51 (R): HA 3.936 3.936 4.006 -0.070 RESID 51 (R): C 179.237 179.237 178.146 1.091 RESID 51 (R): CA 58.637 58.637 58.760 -0.123 RESID 51 (R): CB 30.304 30.304 30.013 0.291 RESID 51 (R): H 7.827 7.827 8.343 -0.516 RESID 52 (A): N 121.083 121.083 121.306 -0.223 RESID 52 (A): HA 3.553 3.553 4.049 -0.496 RESID 52 (A): C 178.460 178.460 179.048 -0.588 RESID 52 (A): CA 54.815 54.815 54.081 0.734 RESID 52 (A): CB 20.420 20.420 18.458 1.962 RESID 52 (A): H 8.445 8.445 7.632 0.813 RESID 53 (M): N 110.557 110.557 116.536 -5.979 RESID 53 (M): HA 4.064 4.064 3.900 0.164 RESID 53 (M): C 176.430 176.430 176.562 -0.132 RESID 53 (M): CA 53.168 53.168 54.475 -1.307 RESID 53 (M): CB 30.435 30.435 32.141 -1.706 RESID 53 (M): H 7.357 7.357 7.714 -0.357 RESID 54 (G): N 108.400 108.400 107.538 0.862 RESID 54 (G): C 174.595 174.595 174.693 -0.098 RESID 54 (G): CA 46.645 46.645 45.069 1.576 RESID 54 (G): H 7.365 7.365 7.275 0.090 RESID 55 (I): N 120.881 120.881 121.691 -0.810 RESID 55 (I): HA 4.159 4.159 3.683 0.476 RESID 55 (I): C 175.826 175.826 176.078 -0.252 RESID 55 (I): CA 62.459 62.459 60.689 1.770 RESID 55 (I): CB 36.234 36.234 36.301 -0.067 RESID 55 (I): H 7.811 7.811 7.950 -0.139 RESID 56 (T): N 124.199 124.199 120.782 3.417 RESID 56 (T): HA 4.931 4.931 4.824 0.107 RESID 56 (T): C 173.451 173.451 174.006 -0.555 RESID 56 (T): CA 59.296 59.296 58.896 0.400 RESID 56 (T): CB 70.311 70.311 69.228 1.083 RESID 56 (T): H 9.650 9.650 7.966 1.684 RESID 58 (H): HA 4.630 4.630 4.562 0.068 RESID 58 (H): C 176.776 176.776 175.629 1.147 RESID 58 (H): CA 58.044 58.044 58.649 -0.605 RESID 58 (H): CB 30.963 30.963 30.307 0.656 RESID 59 (N): N 115.116 115.116 116.049 -0.933 RESID 59 (N): HA 5.147 5.147 5.031 0.116 RESID 59 (N): C 177.574 177.574 174.707 2.867 RESID 59 (N): CA 52.048 52.048 52.366 -0.318 RESID 59 (N): CB 38.935 38.935 38.817 0.118 RESID 59 (N): H 7.727 7.727 7.962 -0.235 RESID 60 (Y): N 121.999 121.999 121.632 0.367 RESID 60 (Y): HA 3.876 3.876 4.377 -0.501 RESID 60 (Y): C 177.143 177.143 177.157 -0.014 RESID 60 (Y): CA 63.513 63.513 62.337 1.176 RESID 60 (Y): CB 39.067 39.067 38.851 0.216 RESID 60 (Y): H 7.874 7.874 7.518 0.356 RESID 61 (W): N 117.167 117.167 118.014 -0.847 RESID 61 (W): HA 4.468 4.468 4.397 0.071 RESID 61 (W): C 179.086 179.086 178.450 0.636 RESID 61 (W): CA 59.757 59.757 60.606 -0.849 RESID 61 (W): CB 27.866 27.866 29.392 -1.526 RESID 61 (W): H 8.573 8.573 8.210 0.363 RESID 62 (Q): N 122.412 122.412 118.724 3.688 RESID 62 (Q): HA 3.889 3.889 3.993 -0.104 RESID 62 (Q): C 179.301 179.301 178.209 1.092 RESID 62 (Q): CA 58.900 58.900 59.309 -0.409 RESID 62 (Q): CB 28.063 28.063 27.934 0.129 RESID 62 (Q): H 7.646 7.646 8.472 -0.826 RESID 63 (W): N 120.685 120.685 119.816 0.869 RESID 63 (W): HA 3.967 3.967 4.315 -0.348 RESID 63 (W): C 179.323 179.323 178.098 1.225 RESID 63 (W): CA 61.338 61.338 60.557 0.781 RESID 63 (W): CB 29.447 29.447 29.148 0.299 RESID 63 (W): H 7.803 7.803 8.035 -0.232 RESID 64 (A): N 126.215 126.215 122.958 3.257 RESID 64 (A): HA 3.140 3.140 3.606 -0.466 RESID 64 (A): C 179.625 179.625 179.260 0.365 RESID 64 (A): CA 55.738 55.738 54.696 1.042 RESID 64 (A): CB 17.587 17.587 18.120 -0.534 RESID 64 (A): H 9.405 9.405 7.759 1.646 RESID 65 (S): N 112.913 112.913 113.793 -0.880 RESID 65 (S): HA 4.293 4.293 4.213 0.080 RESID 65 (S): C 177.359 177.359 176.920 0.439 RESID 65 (S): CA 61.207 61.207 60.521 0.686 RESID 65 (S): CB 62.459 62.459 63.031 -0.571 RESID 65 (S): H 7.708 7.708 8.142 -0.434 RESID 66 (R): N 119.568 119.568 120.586 -1.018 RESID 66 (R): HA 4.026 4.026 4.146 -0.120 RESID 66 (R): C 176.279 176.279 177.349 -1.070 RESID 66 (R): CA 58.241 58.241 58.298 -0.057 RESID 66 (R): CB 31.424 31.424 30.509 0.915 RESID 66 (R): H 7.569 7.569 7.420 0.149 RESID 67 (T): N 102.542 102.542 109.430 -6.888 RESID 67 (T): HA 4.628 4.628 4.372 0.256 RESID 67 (T): C 172.933 172.933 173.446 -0.513 RESID 67 (T): CA 59.889 59.889 60.882 -0.993 RESID 67 (T): CB 69.907 69.907 68.457 1.450 RESID 67 (T): H 7.219 7.219 7.827 -0.608 RESID 68 (N): N 119.752 119.752 119.247 0.505 RESID 68 (N): HA 4.419 4.419 4.255 0.164 RESID 68 (N): C 174.790 174.790 174.633 0.157 RESID 68 (N): CA 53.893 53.893 54.484 -0.591 RESID 68 (N): CB 36.102 36.102 37.117 -1.015 RESID 68 (N): H 7.683 7.683 7.515 0.168 RESID 69 (N): N 112.265 112.265 114.094 -1.829 RESID 69 (N): HA 3.884 3.884 4.397 -0.513 RESID 69 (N): C 174.120 174.120 174.740 -0.620 RESID 69 (N): CA 54.024 54.024 54.905 -0.881 RESID 69 (N): CB 36.366 36.366 37.394 -1.028 RESID 69 (N): H 9.491 9.491 8.853 0.638 RESID 70 (F): N 113.274 113.274 110.488 2.786 RESID 70 (F): HA 3.230 3.230 3.864 -0.634 RESID 70 (F): C 174.747 174.747 174.607 0.140 RESID 70 (F): CA 60.021 60.021 59.433 0.588 RESID 70 (F): CB 35.114 35.114 36.849 -1.735 RESID 70 (F): H 7.639 7.639 7.701 -0.062 RESID 71 (K): N 125.023 125.023 122.121 2.902 RESID 71 (K): HA 4.611 4.611 4.498 0.113 RESID 71 (K): C 174.401 174.401 174.275 0.126 RESID 71 (K): CA 55.079 55.079 55.762 -0.683 RESID 71 (K): CB 29.974 29.974 32.468 -2.494 RESID 71 (K): H 8.106 8.106 7.672 0.434 RESID 72 (L): N 121.587 121.587 124.483 -2.896 RESID 72 (L): HA 5.015 5.015 4.270 0.745 RESID 72 (L): C 176.107 176.107 175.293 0.814 RESID 72 (L): CA 52.707 52.707 53.928 -1.221 RESID 72 (L): CB 45.195 45.195 43.864 1.331 RESID 72 (L): H 7.281 7.281 7.547 -0.266 RESID 73 (L): N 123.878 123.878 122.443 1.435 RESID 73 (L): HA 4.683 4.683 4.586 0.097 RESID 73 (L): C 174.574 174.574 175.758 -1.184 RESID 73 (L): CA 52.707 52.707 53.836 -1.129 RESID 73 (L): CB 45.459 45.459 44.558 0.901 RESID 73 (L): H 8.790 8.790 7.752 1.038 RESID 74 (T): N 108.774 108.774 115.014 -6.240 RESID 74 (T): HA 5.283 5.283 4.550 0.733 RESID 74 (T): C 170.710 170.710 172.450 -1.740 RESID 74 (T): CA 58.769 58.769 61.631 -2.862 RESID 74 (T): CB 72.079 72.079 70.788 1.290 RESID 74 (T): H 8.798 8.798 8.220 0.578 RESID 75 (D): N 123.878 123.878 125.822 -1.944 RESID 75 (D): HA 5.542 5.542 4.913 0.629 RESID 75 (D): C 178.330 178.330 176.759 1.571 RESID 75 (D): CA 52.707 52.707 53.520 -0.813 RESID 75 (D): CB 42.297 42.297 42.335 -0.038 RESID 75 (D): H 8.368 8.368 8.729 -0.361 RESID 76 (G): N 109.407 109.407 111.626 -2.219 RESID 76 (G): C 173.430 173.430 174.538 -1.108 RESID 76 (G): CA 45.393 45.393 46.405 -1.012 RESID 76 (G): H 9.217 9.217 8.757 0.460 RESID 77 (E): N 122.228 122.228 117.368 4.860 RESID 77 (E): HA 4.896 4.896 4.829 0.067 RESID 77 (E): C 176.668 176.668 175.013 1.655 RESID 77 (E): CA 58.505 58.505 54.346 4.160 RESID 77 (E): CB 32.610 32.610 33.153 -0.543 RESID 77 (E): H 9.393 9.393 8.015 1.378 RESID 78 (W): N 124.818 124.818 118.797 6.021 RESID 78 (W): HA 5.032 5.032 4.650 0.382 RESID 78 (W): C 175.545 175.545 175.673 -0.128 RESID 78 (W): CA 57.714 57.714 54.766 2.948 RESID 78 (W): CB 32.544 32.544 29.469 3.075 RESID 78 (W): H 10.541 10.541 8.649 1.892 RESID 79 (V): N 125.756 125.756 120.013 5.743 RESID 79 (V): HA 5.248 5.248 3.931 1.317 RESID 79 (V): C 174.747 174.747 174.843 -0.096 RESID 79 (V): CA 60.765 60.765 62.110 -1.345 RESID 79 (V): CB 34.455 34.455 31.811 2.644 RESID 79 (V): H 9.838 9.838 7.877 1.961 RESID 80 (W): N 124.199 124.199 124.399 -0.200 RESID 80 (W): HA 5.679 5.679 4.559 1.120 RESID 80 (W): C 173.235 173.235 174.183 -0.948 RESID 80 (W): CA 57.055 57.055 54.400 2.655 RESID 80 (W): CB 32.478 32.478 30.578 1.900 RESID 80 (W): H 9.172 9.172 7.203 1.969 RESID 81 (V): N 120.547 120.547 120.243 0.304 RESID 81 (V): HA 4.208 4.208 4.002 0.206 RESID 81 (V): C 176.107 176.107 176.044 0.063 RESID 81 (V): CA 61.536 61.536 61.260 0.276 RESID 81 (V): CB 32.544 32.544 31.939 0.605 RESID 81 (V): H 8.228 8.228 8.229 -0.001 RESID 82 (E): N 129.330 129.330 129.806 -0.476 RESID 82 (E): HA 4.071 4.071 4.097 -0.026 RESID 82 (E): C 176.128 176.128 177.310 -1.182 RESID 82 (E): CA 59.559 59.559 58.160 1.399 RESID 82 (E): CB 30.304 30.304 29.989 0.315 RESID 82 (E): H 8.592 8.592 8.088 0.504 RESID 83 (G): N 115.738 115.738 113.390 2.348 RESID 83 (G): C 176.236 176.236 175.083 1.153 RESID 83 (G): CA 45.195 45.195 45.646 -0.451 RESID 83 (G): H 9.123 9.123 8.989 0.134 RESID 84 (Y): N 120.121 120.121 120.807 -0.686 RESID 84 (Y): HA 4.389 4.389 4.493 -0.104 RESID 84 (Y): C 175.329 175.329 176.421 -1.092 RESID 84 (Y): CA 58.241 58.241 55.885 2.356 RESID 84 (Y): CB 36.234 36.234 37.355 -1.121 RESID 84 (Y): H 8.829 8.829 8.186 0.643 RESID 85 (E): N 121.404 121.404 120.737 0.667 RESID 85 (E): HA 2.983 2.983 3.742 -0.759 RESID 85 (E): C 178.848 178.848 178.207 0.641 RESID 85 (E): CA 60.416 60.416 58.989 1.427 RESID 85 (E): CB 27.536 27.536 28.523 -0.987 RESID 85 (E): H 9.141 9.141 8.421 0.720 RESID 86 (E): N 118.114 118.114 120.551 -2.437 RESID 86 (E): HA 3.927 3.927 4.084 -0.157 RESID 86 (E): C 176.776 176.776 177.550 -0.774 RESID 86 (E): CA 57.978 57.978 58.748 -0.770 RESID 86 (E): CB 29.249 29.249 29.195 0.054 RESID 86 (E): H 8.604 8.604 8.420 0.184 RESID 87 (H): N 117.252 117.252 115.863 1.389 RESID 87 (H): HA 4.125 4.125 4.383 -0.258 RESID 87 (H): C 176.517 176.517 175.627 0.890 RESID 87 (H): CA 56.924 56.924 56.504 0.420 RESID 87 (H): CB 32.742 32.742 30.458 2.284 RESID 87 (H): H 8.084 8.084 7.659 0.425 RESID 88 (I): N 120.900 120.900 119.487 1.413 RESID 88 (I): HA 2.302 2.302 4.030 -1.728 RESID 88 (I): C 176.560 176.560 176.808 -0.248 RESID 88 (I): CA 64.040 64.040 62.972 1.068 RESID 88 (I): CB 37.222 37.222 38.176 -0.954 RESID 88 (I): H 7.186 7.186 7.378 -0.192 RESID 89 (G): C 173.646 173.646 173.839 -0.193 RESID 89 (G): CA 45.261 45.261 45.107 0.154 RESID 90 (K): N 119.499 119.499 120.851 -1.352 RESID 90 (K): HA 4.373 4.373 4.524 -0.151 RESID 90 (K): C 175.567 175.567 175.456 0.111 RESID 90 (K): CA 54.815 54.815 54.620 0.195 RESID 90 (K): CB 33.730 33.730 34.108 -0.378 RESID 90 (K): H 7.124 7.124 7.662 -0.538 RESID 91 (Q): HA 4.465 4.465 4.178 0.287 RESID 91 (Q): C 174.876 174.876 175.516 -0.640 RESID 91 (Q): CA 55.210 55.210 56.480 -1.270 RESID 91 (Q): CB 27.997 27.997 27.627 0.370 RESID 92 (L): N 126.490 126.490 128.592 -2.102 RESID 92 (L): HA 4.649 4.649 4.725 -0.076 RESID 92 (L): C 174.315 174.315 175.665 -1.350 RESID 92 (L): CA 52.443 52.443 52.154 0.290 RESID 92 (L): CB 43.087 43.087 42.702 0.385 RESID 92 (L): H 8.003 8.003 8.025 -0.022 RESID 93 (P): HA 4.343 4.343 4.492 -0.149 RESID 93 (P): CB 31.556 31.556 32.559 -1.003 RESID 95 (N): HA 4.501 4.501 4.603 -0.102 RESID 95 (N): C 175.480 175.480 175.517 -0.037 RESID 95 (N): CA 54.749 54.749 54.576 0.173 RESID 95 (N): CB 37.156 37.156 38.609 -1.454 RESID 96 (Q): N 117.102 117.102 117.179 -0.077 RESID 96 (Q): HA 4.358 4.358 4.414 -0.056 RESID 96 (Q): C 175.891 175.891 173.936 1.955 RESID 96 (Q): CA 55.738 55.738 54.712 1.026 RESID 96 (Q): CB 31.819 31.819 28.802 3.017 RESID 96 (Q): H 7.712 7.712 8.177 -0.465 RESID 97 (A): N 121.724 121.724 124.202 -2.478 RESID 97 (A): HA 3.979 3.979 4.352 -0.373 RESID 97 (A): C 178.481 178.481 176.650 1.831 RESID 97 (A): CA 53.563 53.563 52.082 1.481 RESID 97 (A): CB 19.827 19.827 19.645 0.182 RESID 97 (A): H 7.499 7.499 7.113 0.386 RESID 98 (R): N 123.817 123.817 121.947 1.870 RESID 98 (R): HA 3.964 3.964 4.001 -0.037 RESID 98 (R): C 172.199 172.199 173.698 -1.499 RESID 98 (R): CA 53.959 53.959 55.151 -1.192 RESID 98 (R): CB 30.040 30.040 30.043 -0.002 RESID 98 (R): H 10.810 10.810 8.413 2.397 RESID 99 (A): N 115.496 115.496 120.692 -5.196 RESID 99 (A): HA 5.074 5.074 3.812 1.262 RESID 99 (A): C 175.740 175.740 175.044 0.696 RESID 99 (A): CA 51.586 51.586 50.179 1.407 RESID 99 (A): CB 23.780 23.780 21.145 2.635 RESID 99 (A): H 6.200 6.200 6.875 -0.674 RESID 100 (W): N 120.396 120.396 120.055 0.341 RESID 100 (W): HA 4.999 4.999 5.060 -0.061 RESID 100 (W): C 174.358 174.358 175.667 -1.309 RESID 100 (W): CA 57.385 57.385 56.383 1.002 RESID 100 (W): CB 33.071 33.071 32.584 0.487 RESID 100 (W): H 9.944 9.944 8.778 1.166 RESID 101 (S): N 121.404 121.404 117.345 4.059 RESID 101 (S): HA 3.720 3.720 4.674 -0.954 RESID 101 (S): C 175.653 175.653 175.815 -0.162 RESID 101 (S): CA 57.319 57.319 57.630 -0.311 RESID 101 (S): CB 62.913 62.913 64.542 -1.629 RESID 101 (S): H 8.584 8.584 8.784 -0.200 RESID 102 (W): N 121.358 121.358 122.876 -1.518 RESID 102 (W): HA 4.569 4.569 4.522 0.047 RESID 102 (W): C 178.891 178.891 178.322 0.569 RESID 102 (W): CA 61.207 61.207 60.421 0.786 RESID 102 (W): CB 28.854 28.854 29.660 -0.806 RESID 102 (W): H 8.796 8.796 9.091 -0.295 RESID 103 (E): N 119.671 119.671 119.351 0.320 RESID 103 (E): HA 4.052 4.052 4.204 -0.152 RESID 103 (E): C 177.747 177.747 178.531 -0.784 RESID 103 (E): CA 59.691 59.691 59.401 0.291 RESID 103 (E): CB 29.645 29.645 29.043 0.602 RESID 103 (E): H 8.363 8.363 8.855 -0.492 RESID 104 (F): N 121.862 121.862 120.115 1.747 RESID 104 (F): HA 4.203 4.203 4.468 -0.265 RESID 104 (F): C 177.855 177.855 176.876 0.979 RESID 104 (F): CA 61.338 61.338 60.613 0.725 RESID 104 (F): CB 39.199 39.199 39.986 -0.787 RESID 104 (F): H 8.178 8.178 7.790 0.388 RESID 105 (I): N 120.351 120.351 120.489 -0.138 RESID 105 (I): HA 3.049 3.049 3.334 -0.285 RESID 105 (I): C 177.272 177.272 177.860 -0.588 RESID 105 (I): CA 65.557 65.557 65.564 -0.007 RESID 105 (I): CB 37.947 37.947 37.582 0.365 RESID 105 (I): H 8.084 8.084 8.070 0.014 RESID 106 (K): N 117.443 117.443 118.349 -0.906 RESID 106 (K): HA 3.891 3.891 4.009 -0.118 RESID 106 (K): C 179.863 179.863 178.673 1.190 RESID 106 (K): CA 60.218 60.218 59.649 0.569 RESID 106 (K): CB 31.951 31.951 32.161 -0.210 RESID 106 (K): H 8.928 8.928 7.855 1.073 RESID 107 (N): N 119.372 119.372 117.933 1.439 RESID 107 (N): HA 4.476 4.476 4.451 0.025 RESID 107 (N): C 177.769 177.769 177.496 0.273 RESID 107 (N): CA 56.067 56.067 55.742 0.325 RESID 107 (N): CB 37.947 37.947 38.543 -0.596 RESID 107 (N): H 8.303 8.303 7.494 0.809 RESID 108 (R): N 121.312 121.312 119.659 1.653 RESID 108 (R): HA 3.883 3.883 3.798 0.085 RESID 108 (R): C 178.567 178.567 178.589 -0.022 RESID 108 (R): CA 58.439 58.439 58.157 0.282 RESID 108 (R): CB 29.381 29.381 29.417 -0.036 RESID 108 (R): H 7.851 7.851 7.856 -0.005 RESID 109 (L): N 117.390 117.390 119.384 -1.994 RESID 109 (L): HA 3.893 3.893 3.900 -0.007 RESID 109 (L): C 178.870 178.870 179.333 -0.463 RESID 109 (L): CA 57.385 57.385 58.111 -0.727 RESID 109 (L): CB 41.439 41.439 41.547 -0.108 RESID 109 (L): H 7.625 7.625 7.443 0.182 RESID 110 (K): N 118.093 118.093 118.775 -0.682 RESID 110 (K): HA 4.097 4.097 3.934 0.163 RESID 110 (K): C 178.913 178.913 179.168 -0.255 RESID 110 (K): CA 58.505 58.505 59.636 -1.131 RESID 110 (K): CB 32.412 32.412 31.881 0.531 RESID 110 (K): H 7.481 7.481 7.541 -0.060 RESID 111 (E): N 118.819 118.819 118.425 0.394 RESID 111 (E): HA 4.073 4.073 4.082 -0.009 RESID 111 (E): C 177.510 177.510 177.694 -0.184 RESID 111 (E): CA 57.846 57.846 58.697 -0.850 RESID 111 (E): CB 29.842 29.842 29.128 0.714 RESID 111 (E): H 7.855 7.855 7.640 0.215 RESID 112 (L): N 118.312 118.312 115.809 2.503 RESID 112 (L): HA 4.240 4.240 4.185 0.055 RESID 112 (L): C 176.733 176.733 177.451 -0.718 RESID 112 (L): CA 55.210 55.210 55.355 -0.145 RESID 112 (L): CB 42.362 42.362 42.103 0.259 RESID 112 (L): H 7.614 7.614 7.599 0.015 RESID 113 (N): HA 4.618 4.618 4.708 -0.090 RESID 113 (N): C 173.883 173.883 175.432 -1.549 RESID 113 (N): CA 53.563 53.563 52.382 1.181 RESID 113 (N): CB 38.145 38.145 38.810 -0.665 N HA C CA CB H RESID 33 (K): 1.606 -0.201 1.487 0.256 -0.858 -0.401 RESID 34 (E): 0.380 0.040 0.488 -0.441 -0.157 0.192 RESID 35 (E): 0.901 -0.222 ----- 0.964 -1.401 -0.189 RESID 36 (K): 1.134 -0.076 0.432 0.306 0.103 -0.046 RESID 37 (K): ----- 0.241 -0.985 -0.092 0.832 ----- RESID 38 (V): 8.000 0.537 -0.459 0.013 1.090 -0.081 RESID 39 (R): 1.046 0.489 -1.559 -1.297 2.110 0.446 RESID 40 (E): -0.653 0.218 1.337 0.777 0.403 -0.050 RESID 41 (L): 0.113 -0.173 2.162 2.664 1.552 -0.370 RESID 42 (T): -1.413 -0.107 -0.142 0.778 -0.995 1.295 RESID 43 (P): ----- -0.073 1.218 0.322 -0.381 ----- RESID 44 (Q): -1.042 -0.328 1.188 0.909 0.408 -0.320 RESID 45 (E): 1.482 -0.308 -0.113 0.432 1.122 -0.583 RESID 46 (L): 0.851 -0.107 -0.229 0.427 -0.911 0.751 RESID 47 (E): -1.498 0.005 -0.031 -0.585 -0.321 -0.231 RESID 48 (L): 1.881 -0.151 -0.186 0.135 0.171 0.141 RESID 49 (F): -1.667 -0.672 -0.595 1.155 -0.350 0.598 RESID 50 (K): -2.928 -0.586 -0.366 0.458 0.534 -0.247 RESID 51 (R): -2.528 -0.070 1.091 -0.123 0.291 -0.516 RESID 52 (A): -0.223 -0.496 -0.588 0.734 1.962 0.813 RESID 53 (M): -5.979 0.164 -0.132 -1.307 -1.706 -0.357 RESID 54 (G): 0.862 ----- -0.098 1.576 ----- 0.090 RESID 55 (I): -0.810 0.476 -0.252 1.770 -0.067 -0.139 RESID 56 (T): 3.417 0.107 -0.555 0.400 1.083 1.684 RESID 58 (H): ----- 0.068 1.147 -0.605 0.656 ----- RESID 59 (N): -0.933 0.116 2.867 -0.318 0.118 -0.235 RESID 60 (Y): 0.367 -0.501 -0.014 1.176 0.216 0.356 RESID 61 (W): -0.847 0.071 0.636 -0.849 -1.526 0.363 RESID 62 (Q): 3.688 -0.104 1.092 -0.409 0.129 -0.826 RESID 63 (W): 0.869 -0.348 1.225 0.781 0.299 -0.232 RESID 64 (A): 3.257 -0.466 0.365 1.042 -0.534 1.646 RESID 65 (S): -0.880 0.080 0.439 0.686 -0.571 -0.434 RESID 66 (R): -1.018 -0.120 -1.070 -0.057 0.915 0.149 RESID 67 (T): -6.888 0.256 -0.513 -0.993 1.450 -0.608 RESID 68 (N): 0.505 0.164 0.157 -0.591 -1.015 0.168 RESID 69 (N): -1.829 -0.513 -0.620 -0.881 -1.028 0.638 RESID 70 (F): 2.786 -0.634 0.140 0.588 -1.735 -0.062 RESID 71 (K): 2.902 0.113 0.126 -0.683 -2.494 0.434 RESID 72 (L): -2.896 0.745 0.814 -1.221 1.331 -0.266 RESID 73 (L): 1.435 0.097 -1.184 -1.129 0.901 1.038 RESID 74 (T): -6.240 0.733 -1.740 -2.862 1.290 0.578 RESID 75 (D): -1.944 0.629 1.571 -0.813 -0.038 -0.361 RESID 76 (G): -2.219 ----- -1.108 -1.012 ----- 0.460 RESID 77 (E): 4.860 0.067 1.655 4.160 -0.543 1.378 RESID 78 (W): 6.021 0.382 -0.128 2.948 3.075 1.892 RESID 79 (V): 5.743 1.317 -0.096 -1.345 2.644 1.961 RESID 80 (W): -0.200 1.120 -0.948 2.655 1.900 1.969 RESID 81 (V): 0.304 0.206 0.063 0.276 0.605 -0.001 RESID 82 (E): -0.476 -0.026 -1.182 1.399 0.315 0.504 RESID 83 (G): 2.348 ----- 1.153 -0.451 ----- 0.134 RESID 84 (Y): -0.686 -0.104 -1.092 2.356 -1.121 0.643 RESID 85 (E): 0.667 -0.759 0.641 1.427 -0.987 0.720 RESID 86 (E): -2.437 -0.157 -0.774 -0.770 0.054 0.184 RESID 87 (H): 1.389 -0.258 0.890 0.420 2.284 0.425 RESID 88 (I): 1.413 -1.728 -0.248 1.068 -0.954 -0.192 RESID 89 (G): ----- ----- -0.193 0.154 ----- ----- RESID 90 (K): -1.352 -0.151 0.111 0.195 -0.378 -0.538 RESID 91 (Q): ----- 0.287 -0.640 -1.270 0.370 ----- RESID 92 (L): -2.102 -0.076 -1.350 0.290 0.385 -0.022 RESID 93 (P): ----- -0.149 ----- ----- -1.003 ----- RESID 95 (N): ----- -0.102 -0.037 0.173 -1.454 ----- RESID 96 (Q): -0.077 -0.056 1.955 1.026 3.017 -0.465 RESID 97 (A): -2.478 -0.373 1.831 1.481 0.182 0.386 RESID 98 (R): 1.870 -0.037 -1.499 -1.192 -0.002 2.397 RESID 99 (A): -5.196 1.262 0.696 1.407 2.635 -0.674 RESID 100 (W): 0.341 -0.061 -1.309 1.002 0.487 1.166 RESID 101 (S): 4.059 -0.954 -0.162 -0.311 -1.629 -0.200 RESID 102 (W): -1.518 0.047 0.569 0.786 -0.806 -0.295 RESID 103 (E): 0.320 -0.152 -0.784 0.291 0.602 -0.492 RESID 104 (F): 1.747 -0.265 0.979 0.725 -0.787 0.388 RESID 105 (I): -0.138 -0.285 -0.588 -0.007 0.365 0.014 RESID 106 (K): -0.906 -0.118 1.190 0.569 -0.210 1.073 RESID 107 (N): 1.439 0.025 0.273 0.325 -0.596 0.809 RESID 108 (R): 1.653 0.085 -0.022 0.282 -0.036 -0.005 RESID 109 (L): -1.994 -0.007 -0.463 -0.727 -0.108 0.182 RESID 110 (K): -0.682 0.163 -0.255 -1.131 0.531 -0.060 RESID 111 (E): 0.394 -0.009 -0.184 -0.850 0.714 0.215 RESID 112 (L): 2.503 0.055 -0.718 -0.145 0.259 0.015 RESID 113 (N): ----- -0.090 -1.549 1.181 -0.665 ----- DATA CS_STAT_INFO N RMS: 2.622 ppm Count: 72 Average Difference: -0.121 +/- 2.637 ppm DATA CS_STAT_INFO HA RMS: 0.450 ppm Count: 84 Average Difference: 0.002 +/- 0.453 ppm DATA CS_STAT_INFO C RMS: 0.963 ppm Count: 78 Average Difference: -0.074 +/- 0.967 ppm DATA CS_STAT_INFO CA RMS: 1.159 ppm Count: 79 Average Difference: -0.274 +/- 1.133 ppm DATA CS_STAT_INFO CB RMS: 1.159 ppm Count: 76 Average Difference: -0.143 +/- 1.158 ppm DATA CS_STAT_INFO HN RMS: 0.743 ppm Count: 72 Average Difference: -0.260 +/- 0.701 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 32 (E): N 121.770 121.770 121.001 0.769 RESID 32 (E): HA 4.272 4.272 4.387 -0.115 RESID 32 (E): C 176.387 176.387 176.189 0.198 RESID 32 (E): CA 56.858 56.858 56.792 0.066 RESID 32 (E): CB 30.106 30.106 30.505 -0.399 RESID 32 (E): H 8.340 8.340 8.568 -0.228 RESID 33 (K): N 122.091 122.091 121.074 1.017 RESID 33 (K): HA 4.345 4.345 4.356 -0.011 RESID 33 (K): C 176.344 176.344 176.796 -0.452 RESID 33 (K): CA 56.067 56.067 56.125 -0.058 RESID 33 (K): CB 33.203 33.203 33.117 0.085 RESID 33 (K): H 8.244 8.244 8.223 0.021 RESID 34 (E): N 122.320 122.320 123.812 -1.492 RESID 34 (E): HA 4.339 4.339 4.478 -0.139 RESID 34 (E): C 176.279 176.279 175.626 0.653 RESID 34 (E): CA 56.133 56.133 56.471 -0.338 RESID 34 (E): CB 30.501 30.501 29.359 1.142 RESID 34 (E): H 8.355 8.355 8.655 -0.300 RESID 35 (E): N 122.961 122.961 119.746 3.215 RESID 35 (E): HA 4.347 4.347 4.514 -0.167 RESID 35 (E): CA 56.462 56.462 55.391 1.071 RESID 35 (E): CB 30.435 30.435 31.175 -0.740 RESID 35 (E): H 8.434 8.434 7.864 0.570 RESID 36 (K): N 123.420 123.420 121.169 2.251 RESID 36 (K): HA 4.397 4.397 4.372 0.025 RESID 36 (K): C 176.107 176.107 175.921 0.186 RESID 36 (K): CA 56.528 56.528 55.999 0.529 RESID 36 (K): CB 32.873 32.873 31.015 1.857 RESID 36 (K): H 8.439 8.439 8.791 -0.352 RESID 37 (K): HA 4.493 4.493 4.349 0.144 RESID 37 (K): C 175.632 175.632 175.311 0.321 RESID 37 (K): CA 56.067 56.067 56.356 -0.289 RESID 37 (K): CB 33.269 33.269 33.472 -0.203 RESID 38 (V): N 122.379 122.379 117.459 4.920 RESID 38 (V): HA 4.626 4.626 4.624 0.002 RESID 38 (V): C 175.718 175.718 175.551 0.167 RESID 38 (V): CA 62.459 62.459 59.404 3.055 RESID 38 (V): CB 33.137 33.137 34.866 -1.729 RESID 38 (V): H 8.106 8.106 8.188 -0.082 RESID 39 (R): N 123.328 123.328 122.244 1.084 RESID 39 (R): HA 4.957 4.957 4.545 0.412 RESID 39 (R): C 174.336 174.336 175.490 -1.154 RESID 39 (R): CA 54.090 54.090 54.941 -0.852 RESID 39 (R): CB 33.071 33.071 30.599 2.472 RESID 39 (R): H 9.009 9.009 8.654 0.355 RESID 40 (E): N 118.231 118.231 119.757 -1.526 RESID 40 (E): HA 4.609 4.609 4.540 0.069 RESID 40 (E): C 177.618 177.618 176.287 1.331 RESID 40 (E): CA 56.528 56.528 55.599 0.929 RESID 40 (E): CB 30.633 30.633 30.703 -0.070 RESID 40 (E): H 8.379 8.379 8.624 -0.245 RESID 41 (L): N 122.732 122.732 124.356 -1.624 RESID 41 (L): HA 4.504 4.504 4.508 -0.004 RESID 41 (L): C 178.611 178.611 176.643 1.968 RESID 41 (L): CA 56.462 56.462 54.366 2.096 RESID 41 (L): CB 41.509 41.509 39.456 2.053 RESID 41 (L): H 8.146 8.146 8.716 -0.570 RESID 42 (T): N 114.255 114.255 116.944 -2.689 RESID 42 (T): HA 4.666 4.666 4.794 -0.128 RESID 42 (T): C 173.883 173.883 174.280 -0.397 RESID 42 (T): CA 60.086 60.086 59.482 0.604 RESID 42 (T): CB 68.191 68.191 68.960 -0.769 RESID 42 (T): H 9.198 9.198 7.885 1.313 RESID 43 (P): HA 4.284 4.284 4.306 -0.022 RESID 43 (P): C 179.690 179.690 178.906 0.784 RESID 43 (P): CA 65.885 65.885 65.558 0.327 RESID 43 (P): CB 31.556 31.556 32.135 -0.579 RESID 44 (Q): N 116.307 116.307 118.102 -1.795 RESID 44 (Q): HA 4.036 4.036 4.329 -0.293 RESID 44 (Q): C 179.237 179.237 178.142 1.095 RESID 44 (Q): CA 59.559 59.559 59.035 0.524 RESID 44 (Q): CB 27.866 27.866 28.362 -0.496 RESID 44 (Q): H 8.256 8.256 8.657 -0.401 RESID 45 (E): N 121.312 121.312 119.022 2.290 RESID 45 (E): HA 3.922 3.922 4.218 -0.296 RESID 45 (E): C 178.827 178.827 178.788 0.039 RESID 45 (E): CA 59.230 59.230 58.820 0.410 RESID 45 (E): CB 30.567 30.567 29.200 1.367 RESID 45 (E): H 7.883 7.883 8.626 -0.743 RESID 46 (L): N 120.441 120.441 119.964 0.477 RESID 46 (L): HA 4.041 4.041 4.185 -0.144 RESID 46 (L): C 178.567 178.567 178.825 -0.258 RESID 46 (L): CA 57.846 57.846 57.336 0.510 RESID 46 (L): CB 41.044 41.044 41.579 -0.535 RESID 46 (L): H 8.649 8.649 7.874 0.775 RESID 47 (E): N 118.750 118.750 119.596 -0.846 RESID 47 (E): HA 3.926 3.926 3.887 0.039 RESID 47 (E): C 179.129 179.129 178.915 0.214 RESID 47 (E): CA 59.493 59.493 59.358 0.135 RESID 47 (E): CB 29.052 29.052 28.989 0.063 RESID 47 (E): H 7.795 7.795 7.989 -0.194 RESID 48 (L): N 119.856 119.856 118.420 1.436 RESID 48 (L): HA 4.003 4.003 4.092 -0.089 RESID 48 (L): C 178.136 178.136 178.584 -0.448 RESID 48 (L): CA 58.373 58.373 57.731 0.642 RESID 48 (L): CB 41.703 41.703 41.509 0.194 RESID 48 (L): H 7.723 7.723 7.585 0.138 RESID 49 (F): N 119.456 119.456 120.690 -1.234 RESID 49 (F): HA 3.539 3.539 4.194 -0.655 RESID 49 (F): C 176.128 176.128 176.676 -0.548 RESID 49 (F): CA 62.590 62.590 61.509 1.081 RESID 49 (F): CB 39.331 39.331 39.642 -0.311 RESID 49 (F): H 8.539 8.539 8.175 0.364 RESID 50 (K): N 116.445 116.445 119.030 -2.585 RESID 50 (K): HA 3.260 3.260 3.686 -0.426 RESID 50 (K): C 178.287 178.287 178.780 -0.493 RESID 50 (K): CA 59.955 59.955 59.421 0.534 RESID 50 (K): CB 32.544 32.544 31.872 0.672 RESID 50 (K): H 8.370 8.370 7.845 0.525 RESID 51 (R): N 117.793 117.793 119.487 -1.694 RESID 51 (R): HA 3.936 3.936 3.942 -0.006 RESID 51 (R): C 179.237 179.237 177.970 1.267 RESID 51 (R): CA 58.637 58.637 59.020 -0.383 RESID 51 (R): CB 30.304 30.304 30.217 0.087 RESID 51 (R): H 7.827 7.827 8.460 -0.633 RESID 52 (A): N 121.083 121.083 121.136 -0.053 RESID 52 (A): HA 3.553 3.553 4.087 -0.534 RESID 52 (A): C 178.460 178.460 178.684 -0.224 RESID 52 (A): CA 54.815 54.815 53.926 0.889 RESID 52 (A): CB 20.420 20.420 18.819 1.601 RESID 52 (A): H 8.445 8.445 7.254 1.191 RESID 53 (M): N 110.557 110.557 117.324 -6.767 RESID 53 (M): HA 4.064 4.064 3.902 0.162 RESID 53 (M): C 176.430 176.430 176.832 -0.402 RESID 53 (M): CA 53.168 53.168 54.887 -1.719 RESID 53 (M): CB 30.435 30.435 32.242 -1.807 RESID 53 (M): H 7.357 7.357 7.829 -0.472 RESID 54 (G): N 108.400 108.400 107.799 0.601 RESID 54 (G): C 174.595 174.595 175.052 -0.457 RESID 54 (G): CA 46.645 46.645 45.285 1.361 RESID 54 (G): H 7.365 7.365 7.359 0.006 RESID 55 (I): N 120.881 120.881 121.021 -0.140 RESID 55 (I): HA 4.159 4.159 3.538 0.621 RESID 55 (I): C 175.826 175.826 176.142 -0.316 RESID 55 (I): CA 62.459 62.459 61.956 0.503 RESID 55 (I): CB 36.234 36.234 37.333 -1.099 RESID 55 (I): H 7.811 7.811 7.541 0.270 RESID 56 (T): N 124.199 124.199 119.528 4.671 RESID 56 (T): HA 4.931 4.931 4.865 0.066 RESID 56 (T): C 173.451 173.451 173.383 0.068 RESID 56 (T): CA 59.296 59.296 59.146 0.150 RESID 56 (T): CB 70.311 70.311 69.933 0.378 RESID 56 (T): H 9.650 9.650 8.076 1.574 RESID 58 (H): HA 4.630 4.630 4.474 0.156 RESID 58 (H): C 176.776 176.776 175.930 0.846 RESID 58 (H): CA 58.044 58.044 58.229 -0.185 RESID 58 (H): CB 30.963 30.963 30.041 0.922 RESID 59 (N): N 115.116 115.116 116.322 -1.206 RESID 59 (N): HA 5.147 5.147 5.022 0.125 RESID 59 (N): C 177.574 177.574 174.664 2.910 RESID 59 (N): CA 52.048 52.048 51.536 0.512 RESID 59 (N): CB 38.935 38.935 37.488 1.447 RESID 59 (N): H 7.727 7.727 8.291 -0.564 RESID 60 (Y): N 121.999 121.999 122.810 -0.811 RESID 60 (Y): HA 3.876 3.876 4.565 -0.689 RESID 60 (Y): C 177.143 177.143 177.029 0.114 RESID 60 (Y): CA 63.513 63.513 62.754 0.759 RESID 60 (Y): CB 39.067 39.067 39.155 -0.088 RESID 60 (Y): H 7.874 7.874 7.615 0.259 RESID 61 (W): N 117.167 117.167 118.490 -1.323 RESID 61 (W): HA 4.468 4.468 4.468 -0.000 RESID 61 (W): C 179.086 179.086 178.498 0.588 RESID 61 (W): CA 59.757 59.757 61.664 -1.907 RESID 61 (W): CB 27.866 27.866 28.943 -1.077 RESID 61 (W): H 8.573 8.573 8.650 -0.077 RESID 62 (Q): N 122.412 122.412 119.247 3.165 RESID 62 (Q): HA 3.889 3.889 3.939 -0.050 RESID 62 (Q): C 179.301 179.301 178.013 1.288 RESID 62 (Q): CA 58.900 58.900 59.420 -0.520 RESID 62 (Q): CB 28.063 28.063 28.175 -0.112 RESID 62 (Q): H 7.646 7.646 8.356 -0.710 RESID 63 (W): N 120.685 120.685 119.651 1.034 RESID 63 (W): HA 3.967 3.967 4.283 -0.316 RESID 63 (W): C 179.323 179.323 178.386 0.937 RESID 63 (W): CA 61.338 61.338 60.238 1.100 RESID 63 (W): CB 29.447 29.447 29.369 0.078 RESID 63 (W): H 7.803 7.803 7.941 -0.138 RESID 64 (A): N 126.215 126.215 121.746 4.469 RESID 64 (A): HA 3.140 3.140 3.603 -0.463 RESID 64 (A): C 179.625 179.625 179.126 0.499 RESID 64 (A): CA 55.738 55.738 53.843 1.895 RESID 64 (A): CB 17.587 17.587 17.977 -0.390 RESID 64 (A): H 9.405 9.405 7.769 1.636 RESID 65 (S): N 112.913 112.913 113.877 -0.964 RESID 65 (S): HA 4.293 4.293 4.130 0.163 RESID 65 (S): C 177.359 177.359 176.568 0.791 RESID 65 (S): CA 61.207 61.207 61.222 -0.015 RESID 65 (S): CB 62.459 62.459 62.937 -0.478 RESID 65 (S): H 7.708 7.708 8.224 -0.516 RESID 66 (R): N 119.568 119.568 117.884 1.684 RESID 66 (R): HA 4.026 4.026 4.060 -0.034 RESID 66 (R): C 176.279 176.279 177.208 -0.929 RESID 66 (R): CA 58.241 58.241 57.962 0.279 RESID 66 (R): CB 31.424 31.424 30.196 1.228 RESID 66 (R): H 7.569 7.569 7.550 0.019 RESID 67 (T): N 102.542 102.542 107.863 -5.321 RESID 67 (T): HA 4.628 4.628 4.364 0.264 RESID 67 (T): C 172.933 172.933 174.025 -1.092 RESID 67 (T): CA 59.889 59.889 60.860 -0.971 RESID 67 (T): CB 69.907 69.907 69.028 0.879 RESID 67 (T): H 7.219 7.219 7.392 -0.173 RESID 68 (N): N 119.752 119.752 119.611 0.141 RESID 68 (N): HA 4.419 4.419 4.245 0.174 RESID 68 (N): C 174.790 174.790 174.666 0.124 RESID 68 (N): CA 53.893 53.893 53.880 0.013 RESID 68 (N): CB 36.102 36.102 37.267 -1.165 RESID 68 (N): H 7.683 7.683 7.636 0.047 RESID 69 (N): N 112.265 112.265 114.701 -2.436 RESID 69 (N): HA 3.884 3.884 4.250 -0.366 RESID 69 (N): C 174.120 174.120 174.511 -0.391 RESID 69 (N): CA 54.024 54.024 54.743 -0.719 RESID 69 (N): CB 36.366 36.366 37.456 -1.090 RESID 69 (N): H 9.491 9.491 8.745 0.746 RESID 70 (F): N 113.274 113.274 110.183 3.091 RESID 70 (F): HA 3.230 3.230 3.892 -0.662 RESID 70 (F): C 174.747 174.747 174.734 0.013 RESID 70 (F): CA 60.021 60.021 59.082 0.939 RESID 70 (F): CB 35.114 35.114 36.803 -1.690 RESID 70 (F): H 7.639 7.639 7.613 0.026 RESID 71 (K): N 125.023 125.023 122.475 2.548 RESID 71 (K): HA 4.611 4.611 4.522 0.089 RESID 71 (K): C 174.401 174.401 174.294 0.107 RESID 71 (K): CA 55.079 55.079 55.265 -0.186 RESID 71 (K): CB 29.974 29.974 31.370 -1.397 RESID 71 (K): H 8.106 8.106 7.762 0.344 RESID 72 (L): N 121.587 121.587 123.679 -2.092 RESID 72 (L): HA 5.015 5.015 4.339 0.676 RESID 72 (L): C 176.107 176.107 175.410 0.697 RESID 72 (L): CA 52.707 52.707 53.422 -0.715 RESID 72 (L): CB 45.195 45.195 44.155 1.040 RESID 72 (L): H 7.281 7.281 7.377 -0.096 RESID 73 (L): N 123.878 123.878 119.748 4.130 RESID 73 (L): HA 4.683 4.683 4.590 0.093 RESID 73 (L): C 174.574 174.574 175.421 -0.847 RESID 73 (L): CA 52.707 52.707 54.279 -1.572 RESID 73 (L): CB 45.459 45.459 44.986 0.473 RESID 73 (L): H 8.790 8.790 7.859 0.931 RESID 74 (T): N 108.774 108.774 114.300 -5.526 RESID 74 (T): HA 5.283 5.283 4.520 0.763 RESID 74 (T): C 170.710 170.710 172.635 -1.925 RESID 74 (T): CA 58.769 58.769 61.942 -3.173 RESID 74 (T): CB 72.079 72.079 70.756 1.323 RESID 74 (T): H 8.798 8.798 8.171 0.627 RESID 75 (D): N 123.878 123.878 125.163 -1.285 RESID 75 (D): HA 5.542 5.542 5.002 0.540 RESID 75 (D): C 178.330 178.330 176.447 1.883 RESID 75 (D): CA 52.707 52.707 53.696 -0.989 RESID 75 (D): CB 42.297 42.297 42.772 -0.475 RESID 75 (D): H 8.368 8.368 8.772 -0.404 RESID 76 (G): N 109.407 109.407 113.088 -3.681 RESID 76 (G): C 173.430 173.430 174.522 -1.092 RESID 76 (G): CA 45.393 45.393 46.389 -0.996 RESID 76 (G): H 9.217 9.217 8.789 0.428 RESID 77 (E): N 122.228 122.228 117.361 4.867 RESID 77 (E): HA 4.896 4.896 4.913 -0.017 RESID 77 (E): C 176.668 176.668 175.023 1.645 RESID 77 (E): CA 58.505 58.505 55.035 3.470 RESID 77 (E): CB 32.610 32.610 33.200 -0.590 RESID 77 (E): H 9.393 9.393 8.030 1.363 RESID 78 (W): N 124.818 124.818 118.046 6.772 RESID 78 (W): HA 5.032 5.032 4.861 0.171 RESID 78 (W): C 175.545 175.545 175.895 -0.350 RESID 78 (W): CA 57.714 57.714 54.598 3.116 RESID 78 (W): CB 32.544 32.544 29.709 2.835 RESID 78 (W): H 10.541 10.541 8.604 1.937 RESID 79 (V): N 125.756 125.756 120.252 5.504 RESID 79 (V): HA 5.248 5.248 3.906 1.342 RESID 79 (V): C 174.747 174.747 174.785 -0.038 RESID 79 (V): CA 60.765 60.765 61.963 -1.198 RESID 79 (V): CB 34.455 34.455 31.866 2.588 RESID 79 (V): H 9.838 9.838 8.099 1.739 RESID 80 (W): N 124.199 124.199 124.623 -0.424 RESID 80 (W): HA 5.679 5.679 4.585 1.094 RESID 80 (W): C 173.235 173.235 174.487 -1.252 RESID 80 (W): CA 57.055 57.055 54.549 2.506 RESID 80 (W): CB 32.478 32.478 30.756 1.722 RESID 80 (W): H 9.172 9.172 7.173 1.999 RESID 81 (V): N 120.547 120.547 120.799 -0.252 RESID 81 (V): HA 4.208 4.208 4.139 0.069 RESID 81 (V): C 176.107 176.107 175.887 0.220 RESID 81 (V): CA 61.536 61.536 61.216 0.320 RESID 81 (V): CB 32.544 32.544 31.678 0.866 RESID 81 (V): H 8.228 8.228 8.077 0.151 RESID 82 (E): N 129.330 129.330 129.685 -0.355 RESID 82 (E): HA 4.071 4.071 4.164 -0.093 RESID 82 (E): C 176.128 176.128 177.417 -1.289 RESID 82 (E): CA 59.559 59.559 57.690 1.869 RESID 82 (E): CB 30.304 30.304 30.148 0.156 RESID 82 (E): H 8.592 8.592 7.887 0.705 RESID 83 (G): N 115.738 115.738 113.330 2.408 RESID 83 (G): C 176.236 176.236 174.769 1.467 RESID 83 (G): CA 45.195 45.195 46.244 -1.049 RESID 83 (G): H 9.123 9.123 9.166 -0.043 RESID 84 (Y): N 120.121 120.121 118.800 1.321 RESID 84 (Y): HA 4.389 4.389 4.709 -0.320 RESID 84 (Y): C 175.329 175.329 176.164 -0.835 RESID 84 (Y): CA 58.241 58.241 56.757 1.484 RESID 84 (Y): CB 36.234 36.234 39.144 -2.910 RESID 84 (Y): H 8.829 8.829 8.118 0.711 RESID 85 (E): N 121.404 121.404 121.003 0.401 RESID 85 (E): HA 2.983 2.983 3.942 -0.959 RESID 85 (E): C 178.848 178.848 178.334 0.514 RESID 85 (E): CA 60.416 60.416 59.247 1.169 RESID 85 (E): CB 27.536 27.536 29.290 -1.754 RESID 85 (E): H 9.141 9.141 8.481 0.660 RESID 86 (E): N 118.114 118.114 117.717 0.397 RESID 86 (E): HA 3.927 3.927 4.014 -0.087 RESID 86 (E): C 176.776 176.776 177.018 -0.242 RESID 86 (E): CA 57.978 57.978 58.752 -0.774 RESID 86 (E): CB 29.249 29.249 29.251 -0.002 RESID 86 (E): H 8.604 8.604 8.573 0.031 RESID 87 (H): N 117.252 117.252 115.582 1.670 RESID 87 (H): HA 4.125 4.125 4.631 -0.506 RESID 87 (H): C 176.517 176.517 174.773 1.744 RESID 87 (H): CA 56.924 56.924 54.876 2.048 RESID 87 (H): CB 32.742 32.742 29.649 3.093 RESID 87 (H): H 8.084 8.084 7.602 0.482 RESID 88 (I): N 120.900 120.900 120.707 0.193 RESID 88 (I): HA 2.302 2.302 4.247 -1.945 RESID 88 (I): C 176.560 176.560 176.846 -0.286 RESID 88 (I): CA 64.040 64.040 60.544 3.496 RESID 88 (I): CB 37.222 37.222 38.425 -1.202 RESID 88 (I): H 7.186 7.186 7.805 -0.619 RESID 89 (G): C 173.646 173.646 174.866 -1.220 RESID 89 (G): CA 45.261 45.261 45.754 -0.493 RESID 90 (K): N 119.499 119.499 119.581 -0.082 RESID 90 (K): HA 4.373 4.373 4.337 0.036 RESID 90 (K): C 175.567 175.567 176.868 -1.301 RESID 90 (K): CA 54.815 54.815 55.111 -0.296 RESID 90 (K): CB 33.730 33.730 32.940 0.790 RESID 90 (K): H 7.124 7.124 7.898 -0.774 RESID 91 (Q): HA 4.465 4.465 4.351 0.114 RESID 91 (Q): C 174.876 174.876 173.989 0.887 RESID 91 (Q): CA 55.210 55.210 55.869 -0.659 RESID 91 (Q): CB 27.997 27.997 28.246 -0.249 RESID 92 (L): N 126.490 126.490 121.307 5.183 RESID 92 (L): HA 4.649 4.649 4.766 -0.117 RESID 92 (L): C 174.315 174.315 175.845 -1.530 RESID 92 (L): CA 52.443 52.443 51.774 0.669 RESID 92 (L): CB 43.087 43.087 42.199 0.888 RESID 92 (L): H 8.003 8.003 7.750 0.253 RESID 93 (P): HA 4.343 4.343 4.491 -0.148 RESID 93 (P): CB 31.556 31.556 32.287 -0.731 RESID 95 (N): HA 4.501 4.501 4.515 -0.014 RESID 95 (N): C 175.480 175.480 175.987 -0.507 RESID 95 (N): CA 54.749 54.749 54.870 -0.121 RESID 95 (N): CB 37.156 37.156 38.130 -0.974 RESID 96 (Q): N 117.102 117.102 117.551 -0.449 RESID 96 (Q): HA 4.358 4.358 4.348 0.010 RESID 96 (Q): C 175.891 175.891 174.333 1.558 RESID 96 (Q): CA 55.738 55.738 54.787 0.951 RESID 96 (Q): CB 31.819 31.819 27.982 3.837 RESID 96 (Q): H 7.712 7.712 8.252 -0.540 RESID 97 (A): N 121.724 121.724 122.694 -0.970 RESID 97 (A): HA 3.979 3.979 4.492 -0.513 RESID 97 (A): C 178.481 178.481 177.410 1.071 RESID 97 (A): CA 53.563 53.563 51.157 2.405 RESID 97 (A): CB 19.827 19.827 20.283 -0.456 RESID 97 (A): H 7.499 7.499 7.157 0.342 RESID 98 (R): N 123.817 123.817 123.346 0.471 RESID 98 (R): HA 3.964 3.964 4.059 -0.095 RESID 98 (R): C 172.199 172.199 174.012 -1.813 RESID 98 (R): CA 53.959 53.959 54.969 -1.010 RESID 98 (R): CB 30.040 30.040 28.294 1.746 RESID 98 (R): H 10.810 10.810 8.710 2.100 RESID 99 (A): N 115.496 115.496 119.845 -4.349 RESID 99 (A): HA 5.074 5.074 3.810 1.264 RESID 99 (A): C 175.740 175.740 174.327 1.413 RESID 99 (A): CA 51.586 51.586 51.397 0.189 RESID 99 (A): CB 23.780 23.780 20.525 3.255 RESID 99 (A): H 6.200 6.200 6.737 -0.537 RESID 100 (W): N 120.396 120.396 120.622 -0.226 RESID 100 (W): HA 4.999 4.999 5.217 -0.218 RESID 100 (W): C 174.358 174.358 174.694 -0.336 RESID 100 (W): CA 57.385 57.385 55.004 2.381 RESID 100 (W): CB 33.071 33.071 32.865 0.206 RESID 100 (W): H 9.944 9.944 8.704 1.240 RESID 101 (S): N 121.404 121.404 113.184 8.220 RESID 101 (S): HA 3.720 3.720 5.101 -1.381 RESID 101 (S): C 175.653 175.653 175.762 -0.109 RESID 101 (S): CA 57.319 57.319 56.698 0.621 RESID 101 (S): CB 62.913 62.913 65.377 -2.464 RESID 101 (S): H 8.584 8.584 8.723 -0.139 RESID 102 (W): N 121.358 121.358 124.617 -3.259 RESID 102 (W): HA 4.569 4.569 4.400 0.169 RESID 102 (W): C 178.891 178.891 178.253 0.638 RESID 102 (W): CA 61.207 61.207 61.456 -0.249 RESID 102 (W): CB 28.854 28.854 29.572 -0.718 RESID 102 (W): H 8.796 8.796 9.179 -0.383 RESID 103 (E): N 119.671 119.671 118.686 0.985 RESID 103 (E): HA 4.052 4.052 4.235 -0.183 RESID 103 (E): C 177.747 177.747 178.748 -1.001 RESID 103 (E): CA 59.691 59.691 59.559 0.132 RESID 103 (E): CB 29.645 29.645 28.956 0.689 RESID 103 (E): H 8.363 8.363 8.977 -0.614 RESID 104 (F): N 121.862 121.862 120.119 1.743 RESID 104 (F): HA 4.203 4.203 4.515 -0.312 RESID 104 (F): C 177.855 177.855 177.053 0.802 RESID 104 (F): CA 61.338 61.338 60.762 0.576 RESID 104 (F): CB 39.199 39.199 39.950 -0.751 RESID 104 (F): H 8.178 8.178 8.066 0.112 RESID 105 (I): N 120.351 120.351 121.283 -0.932 RESID 105 (I): HA 3.049 3.049 3.370 -0.321 RESID 105 (I): C 177.272 177.272 177.991 -0.719 RESID 105 (I): CA 65.557 65.557 65.436 0.121 RESID 105 (I): CB 37.947 37.947 37.905 0.042 RESID 105 (I): H 8.084 8.084 8.247 -0.163 RESID 106 (K): N 117.443 117.443 117.730 -0.287 RESID 106 (K): HA 3.891 3.891 3.934 -0.043 RESID 106 (K): C 179.863 179.863 178.505 1.358 RESID 106 (K): CA 60.218 60.218 59.706 0.512 RESID 106 (K): CB 31.951 31.951 32.322 -0.371 RESID 106 (K): H 8.928 8.928 8.341 0.587 RESID 107 (N): N 119.372 119.372 117.569 1.803 RESID 107 (N): HA 4.476 4.476 4.409 0.067 RESID 107 (N): C 177.769 177.769 177.388 0.381 RESID 107 (N): CA 56.067 56.067 55.714 0.353 RESID 107 (N): CB 37.947 37.947 38.455 -0.508 RESID 107 (N): H 8.303 8.303 7.815 0.488 RESID 108 (R): N 121.312 121.312 119.395 1.917 RESID 108 (R): HA 3.883 3.883 3.951 -0.068 RESID 108 (R): C 178.567 178.567 178.250 0.317 RESID 108 (R): CA 58.439 58.439 57.917 0.522 RESID 108 (R): CB 29.381 29.381 29.503 -0.122 RESID 108 (R): H 7.851 7.851 7.213 0.638 RESID 109 (L): N 117.390 117.390 118.378 -0.988 RESID 109 (L): HA 3.893 3.893 3.944 -0.051 RESID 109 (L): C 178.870 178.870 179.147 -0.277 RESID 109 (L): CA 57.385 57.385 57.816 -0.431 RESID 109 (L): CB 41.439 41.439 41.441 -0.002 RESID 109 (L): H 7.625 7.625 7.404 0.221 RESID 110 (K): N 118.093 118.093 118.794 -0.701 RESID 110 (K): HA 4.097 4.097 3.993 0.104 RESID 110 (K): C 178.913 178.913 178.787 0.126 RESID 110 (K): CA 58.505 58.505 59.286 -0.781 RESID 110 (K): CB 32.412 32.412 31.674 0.738 RESID 110 (K): H 7.481 7.481 7.697 -0.216 RESID 111 (E): N 118.819 118.819 118.425 0.394 RESID 111 (E): HA 4.073 4.073 4.178 -0.105 RESID 111 (E): C 177.510 177.510 177.546 -0.036 RESID 111 (E): CA 57.846 57.846 58.285 -0.439 RESID 111 (E): CB 29.842 29.842 29.335 0.507 RESID 111 (E): H 7.855 7.855 7.648 0.207 RESID 112 (L): N 118.312 118.312 119.089 -0.777 RESID 112 (L): HA 4.240 4.240 4.365 -0.125 RESID 112 (L): C 176.733 176.733 175.824 0.909 RESID 112 (L): CA 55.210 55.210 54.405 0.805 RESID 112 (L): CB 42.362 42.362 41.699 0.663 RESID 112 (L): H 7.614 7.614 7.237 0.377 RESID 113 (N): HA 4.618 4.618 4.855 -0.237 RESID 113 (N): C 173.883 173.883 174.115 -0.232 RESID 113 (N): CA 53.563 53.563 52.511 1.052 RESID 113 (N): CB 38.145 38.145 38.664 -0.519 N HA C CA CB H RESID 33 (K): 1.017 -0.011 -0.452 -0.058 0.085 0.021 RESID 34 (E): -1.492 -0.139 0.653 -0.338 1.142 -0.300 RESID 35 (E): 3.215 -0.167 ----- 1.071 -0.740 0.570 RESID 36 (K): 2.251 0.025 0.186 0.529 1.857 -0.352 RESID 37 (K): ----- 0.144 0.321 -0.289 -0.203 ----- RESID 38 (V): 4.920 0.002 0.167 3.055 -1.729 -0.082 RESID 39 (R): 1.084 0.412 -1.154 -0.852 2.472 0.355 RESID 40 (E): -1.526 0.069 1.331 0.929 -0.070 -0.245 RESID 41 (L): -1.624 -0.004 1.968 2.096 2.053 -0.570 RESID 42 (T): -2.689 -0.128 -0.397 0.604 -0.769 1.313 RESID 43 (P): ----- -0.022 0.784 0.327 -0.579 ----- RESID 44 (Q): -1.795 -0.293 1.095 0.524 -0.496 -0.401 RESID 45 (E): 2.290 -0.296 0.039 0.410 1.367 -0.743 RESID 46 (L): 0.477 -0.144 -0.258 0.510 -0.535 0.775 RESID 47 (E): -0.846 0.039 0.214 0.135 0.063 -0.194 RESID 48 (L): 1.436 -0.089 -0.448 0.642 0.194 0.138 RESID 49 (F): -1.234 -0.655 -0.548 1.081 -0.311 0.364 RESID 50 (K): -2.585 -0.426 -0.493 0.534 0.672 0.525 RESID 51 (R): -1.694 -0.006 1.267 -0.383 0.087 -0.633 RESID 52 (A): -0.053 -0.534 -0.224 0.889 1.601 1.191 RESID 53 (M): -6.767 0.162 -0.402 -1.719 -1.807 -0.472 RESID 54 (G): 0.601 ----- -0.457 1.361 ----- 0.006 RESID 55 (I): -0.140 0.621 -0.316 0.503 -1.099 0.270 RESID 56 (T): 4.671 0.066 0.068 0.150 0.378 1.574 RESID 58 (H): ----- 0.156 0.846 -0.185 0.922 ----- RESID 59 (N): -1.206 0.125 2.910 0.512 1.447 -0.564 RESID 60 (Y): -0.811 -0.689 0.114 0.759 -0.088 0.259 RESID 61 (W): -1.323 -0.000 0.588 -1.907 -1.077 -0.077 RESID 62 (Q): 3.165 -0.050 1.288 -0.520 -0.112 -0.710 RESID 63 (W): 1.034 -0.316 0.937 1.100 0.078 -0.138 RESID 64 (A): 4.469 -0.463 0.499 1.895 -0.390 1.636 RESID 65 (S): -0.964 0.163 0.791 -0.015 -0.478 -0.516 RESID 66 (R): 1.684 -0.034 -0.929 0.279 1.228 0.019 RESID 67 (T): -5.321 0.264 -1.092 -0.971 0.879 -0.173 RESID 68 (N): 0.141 0.174 0.124 0.013 -1.165 0.047 RESID 69 (N): -2.436 -0.366 -0.391 -0.719 -1.090 0.746 RESID 70 (F): 3.091 -0.662 0.013 0.939 -1.690 0.026 RESID 71 (K): 2.548 0.089 0.107 -0.186 -1.397 0.344 RESID 72 (L): -2.092 0.676 0.697 -0.715 1.040 -0.096 RESID 73 (L): 4.130 0.093 -0.847 -1.572 0.473 0.931 RESID 74 (T): -5.526 0.763 -1.925 -3.173 1.323 0.627 RESID 75 (D): -1.285 0.540 1.883 -0.989 -0.475 -0.404 RESID 76 (G): -3.681 ----- -1.092 -0.996 ----- 0.428 RESID 77 (E): 4.867 -0.017 1.645 3.470 -0.590 1.363 RESID 78 (W): 6.772 0.171 -0.350 3.116 2.835 1.937 RESID 79 (V): 5.504 1.342 -0.038 -1.198 2.588 1.739 RESID 80 (W): -0.424 1.094 -1.252 2.506 1.722 1.999 RESID 81 (V): -0.252 0.069 0.220 0.320 0.866 0.151 RESID 82 (E): -0.355 -0.093 -1.289 1.869 0.156 0.705 RESID 83 (G): 2.408 ----- 1.467 -1.049 ----- -0.043 RESID 84 (Y): 1.321 -0.320 -0.835 1.484 -2.910 0.711 RESID 85 (E): 0.401 -0.959 0.514 1.169 -1.754 0.660 RESID 86 (E): 0.397 -0.087 -0.242 -0.774 -0.002 0.031 RESID 87 (H): 1.670 -0.506 1.744 2.048 3.093 0.482 RESID 88 (I): 0.193 -1.945 -0.286 3.496 -1.202 -0.619 RESID 89 (G): ----- ----- -1.220 -0.493 ----- ----- RESID 90 (K): -0.082 0.036 -1.301 -0.296 0.790 -0.774 RESID 91 (Q): ----- 0.114 0.887 -0.659 -0.249 ----- RESID 92 (L): 5.183 -0.117 -1.530 0.669 0.888 0.253 RESID 93 (P): ----- -0.148 ----- ----- -0.731 ----- RESID 95 (N): ----- -0.014 -0.507 -0.121 -0.974 ----- RESID 96 (Q): -0.449 0.010 1.558 0.951 3.837 -0.540 RESID 97 (A): -0.970 -0.513 1.071 2.405 -0.456 0.342 RESID 98 (R): 0.471 -0.095 -1.813 -1.010 1.746 2.100 RESID 99 (A): -4.349 1.264 1.413 0.189 3.255 -0.537 RESID 100 (W): -0.226 -0.218 -0.336 2.381 0.206 1.240 RESID 101 (S): 8.220 -1.381 -0.109 0.621 -2.464 -0.139 RESID 102 (W): -3.259 0.169 0.638 -0.249 -0.718 -0.383 RESID 103 (E): 0.985 -0.183 -1.001 0.132 0.689 -0.614 RESID 104 (F): 1.743 -0.312 0.802 0.576 -0.751 0.112 RESID 105 (I): -0.932 -0.321 -0.719 0.121 0.042 -0.163 RESID 106 (K): -0.287 -0.043 1.358 0.512 -0.371 0.587 RESID 107 (N): 1.803 0.067 0.381 0.353 -0.508 0.488 RESID 108 (R): 1.917 -0.068 0.317 0.522 -0.122 0.638 RESID 109 (L): -0.988 -0.051 -0.277 -0.431 -0.002 0.221 RESID 110 (K): -0.701 0.104 0.126 -0.781 0.738 -0.216 RESID 111 (E): 0.394 -0.105 -0.036 -0.439 0.507 0.207 RESID 112 (L): -0.777 -0.125 0.909 0.805 0.663 0.377 RESID 113 (N): ----- -0.237 -0.232 1.052 -0.519 ----- DATA CS_STAT_INFO N RMS: 2.774 ppm Count: 72 Average Difference: -0.363 +/- 2.769 ppm DATA CS_STAT_INFO HA RMS: 0.471 ppm Count: 84 Average Difference: 0.030 +/- 0.473 ppm DATA CS_STAT_INFO C RMS: 0.955 ppm Count: 78 Average Difference: -0.120 +/- 0.954 ppm DATA CS_STAT_INFO CA RMS: 1.266 ppm Count: 79 Average Difference: -0.362 +/- 1.221 ppm DATA CS_STAT_INFO CB RMS: 1.307 ppm Count: 76 Average Difference: -0.171 +/- 1.305 ppm DATA CS_STAT_INFO HN RMS: 0.738 ppm Count: 72 Average Difference: -0.244 +/- 0.702 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 32 (E): N 121.770 121.770 124.404 -2.634 RESID 32 (E): HA 4.272 4.272 4.325 -0.053 RESID 32 (E): C 176.387 176.387 176.249 0.138 RESID 32 (E): CA 56.858 56.858 56.857 0.001 RESID 32 (E): CB 30.106 30.106 30.258 -0.152 RESID 32 (E): H 8.340 8.340 8.750 -0.410 RESID 33 (K): N 122.091 122.091 121.014 1.077 RESID 33 (K): HA 4.345 4.345 4.526 -0.181 RESID 33 (K): C 176.344 176.344 175.268 1.076 RESID 33 (K): CA 56.067 56.067 55.955 0.112 RESID 33 (K): CB 33.203 33.203 32.541 0.662 RESID 33 (K): H 8.244 8.244 8.356 -0.112 RESID 34 (E): N 122.320 122.320 122.054 0.266 RESID 34 (E): HA 4.339 4.339 4.589 -0.250 RESID 34 (E): C 176.279 176.279 175.794 0.485 RESID 34 (E): CA 56.133 56.133 56.372 -0.239 RESID 34 (E): CB 30.501 30.501 29.794 0.707 RESID 34 (E): H 8.355 8.355 8.713 -0.358 RESID 35 (E): N 122.961 122.961 122.255 0.706 RESID 35 (E): HA 4.347 4.347 4.396 -0.049 RESID 35 (E): CA 56.462 56.462 56.519 -0.056 RESID 35 (E): CB 30.435 30.435 31.681 -1.246 RESID 35 (E): H 8.434 8.434 8.426 0.008 RESID 36 (K): N 123.420 123.420 123.822 -0.402 RESID 36 (K): HA 4.397 4.397 4.405 -0.008 RESID 36 (K): C 176.107 176.107 175.970 0.137 RESID 36 (K): CA 56.528 56.528 55.497 1.031 RESID 36 (K): CB 32.873 32.873 31.224 1.649 RESID 36 (K): H 8.439 8.439 8.708 -0.269 RESID 37 (K): HA 4.493 4.493 4.312 0.181 RESID 37 (K): C 175.632 175.632 176.910 -1.278 RESID 37 (K): CA 56.067 56.067 55.859 0.208 RESID 37 (K): CB 33.269 33.269 33.302 -0.033 RESID 38 (V): N 122.379 122.379 118.668 3.711 RESID 38 (V): HA 4.626 4.626 4.231 0.395 RESID 38 (V): C 175.718 175.718 175.619 0.099 RESID 38 (V): CA 62.459 62.459 62.768 -0.309 RESID 38 (V): CB 33.137 33.137 32.860 0.277 RESID 38 (V): H 8.106 8.106 8.469 -0.363 RESID 39 (R): N 123.328 123.328 122.513 0.815 RESID 39 (R): HA 4.957 4.957 4.651 0.306 RESID 39 (R): C 174.336 174.336 175.572 -1.236 RESID 39 (R): CA 54.090 54.090 55.221 -1.131 RESID 39 (R): CB 33.071 33.071 31.224 1.847 RESID 39 (R): H 9.009 9.009 8.655 0.353 RESID 40 (E): N 118.231 118.231 119.329 -1.098 RESID 40 (E): HA 4.609 4.609 4.312 0.297 RESID 40 (E): C 177.618 177.618 176.075 1.543 RESID 40 (E): CA 56.528 56.528 56.220 0.308 RESID 40 (E): CB 30.633 30.633 30.136 0.497 RESID 40 (E): H 8.379 8.379 8.391 -0.012 RESID 41 (L): N 122.732 122.732 122.965 -0.233 RESID 41 (L): HA 4.504 4.504 4.588 -0.084 RESID 41 (L): C 178.611 178.611 176.590 2.021 RESID 41 (L): CA 56.462 56.462 54.074 2.389 RESID 41 (L): CB 41.509 41.509 42.232 -0.723 RESID 41 (L): H 8.146 8.146 8.439 -0.293 RESID 42 (T): N 114.255 114.255 114.877 -0.622 RESID 42 (T): HA 4.666 4.666 4.559 0.107 RESID 42 (T): C 173.883 173.883 174.206 -0.323 RESID 42 (T): CA 60.086 60.086 59.732 0.354 RESID 42 (T): CB 68.191 68.191 68.895 -0.704 RESID 42 (T): H 9.198 9.198 8.056 1.142 RESID 43 (P): HA 4.284 4.284 4.303 -0.019 RESID 43 (P): C 179.690 179.690 178.862 0.828 RESID 43 (P): CA 65.885 65.885 65.435 0.450 RESID 43 (P): CB 31.556 31.556 32.054 -0.498 RESID 44 (Q): N 116.307 116.307 118.243 -1.936 RESID 44 (Q): HA 4.036 4.036 4.285 -0.249 RESID 44 (Q): C 179.237 179.237 178.182 1.055 RESID 44 (Q): CA 59.559 59.559 59.060 0.499 RESID 44 (Q): CB 27.866 27.866 28.361 -0.495 RESID 44 (Q): H 8.256 8.256 8.585 -0.329 RESID 45 (E): N 121.312 121.312 119.105 2.207 RESID 45 (E): HA 3.922 3.922 4.227 -0.305 RESID 45 (E): C 178.827 178.827 178.780 0.047 RESID 45 (E): CA 59.230 59.230 58.778 0.452 RESID 45 (E): CB 30.567 30.567 29.193 1.374 RESID 45 (E): H 7.883 7.883 8.526 -0.643 RESID 46 (L): N 120.441 120.441 120.069 0.372 RESID 46 (L): HA 4.041 4.041 4.107 -0.066 RESID 46 (L): C 178.567 178.567 178.536 0.031 RESID 46 (L): CA 57.846 57.846 57.447 0.399 RESID 46 (L): CB 41.044 41.044 41.637 -0.593 RESID 46 (L): H 8.649 8.649 7.836 0.813 RESID 47 (E): N 118.750 118.750 119.493 -0.743 RESID 47 (E): HA 3.926 3.926 3.845 0.081 RESID 47 (E): C 179.129 179.129 178.838 0.291 RESID 47 (E): CA 59.493 59.493 59.331 0.162 RESID 47 (E): CB 29.052 29.052 28.952 0.100 RESID 47 (E): H 7.795 7.795 7.983 -0.188 RESID 48 (L): N 119.856 119.856 118.389 1.467 RESID 48 (L): HA 4.003 4.003 4.064 -0.061 RESID 48 (L): C 178.136 178.136 178.466 -0.330 RESID 48 (L): CA 58.373 58.373 57.660 0.713 RESID 48 (L): CB 41.703 41.703 41.516 0.187 RESID 48 (L): H 7.723 7.723 7.547 0.176 RESID 49 (F): N 119.456 119.456 120.588 -1.132 RESID 49 (F): HA 3.539 3.539 4.074 -0.535 RESID 49 (F): C 176.128 176.128 176.834 -0.706 RESID 49 (F): CA 62.590 62.590 61.638 0.952 RESID 49 (F): CB 39.331 39.331 39.679 -0.348 RESID 49 (F): H 8.539 8.539 7.964 0.575 RESID 50 (K): N 116.445 116.445 119.160 -2.715 RESID 50 (K): HA 3.260 3.260 3.741 -0.481 RESID 50 (K): C 178.287 178.287 178.751 -0.464 RESID 50 (K): CA 59.955 59.955 59.247 0.708 RESID 50 (K): CB 32.544 32.544 31.777 0.766 RESID 50 (K): H 8.370 8.370 7.724 0.646 RESID 51 (R): N 117.793 117.793 119.543 -1.750 RESID 51 (R): HA 3.936 3.936 3.919 0.017 RESID 51 (R): C 179.237 179.237 177.612 1.625 RESID 51 (R): CA 58.637 58.637 58.202 0.436 RESID 51 (R): CB 30.304 30.304 29.616 0.688 RESID 51 (R): H 7.827 7.827 8.465 -0.638 RESID 52 (A): N 121.083 121.083 120.682 0.401 RESID 52 (A): HA 3.553 3.553 4.036 -0.483 RESID 52 (A): C 178.460 178.460 178.738 -0.278 RESID 52 (A): CA 54.815 54.815 54.038 0.776 RESID 52 (A): CB 20.420 20.420 18.688 1.732 RESID 52 (A): H 8.445 8.445 7.151 1.294 RESID 53 (M): N 110.557 110.557 115.060 -4.503 RESID 53 (M): HA 4.064 4.064 3.999 0.065 RESID 53 (M): C 176.430 176.430 176.955 -0.525 RESID 53 (M): CA 53.168 53.168 55.201 -2.033 RESID 53 (M): CB 30.435 30.435 32.494 -2.059 RESID 53 (M): H 7.357 7.357 7.402 -0.045 RESID 54 (G): N 108.400 108.400 107.204 1.196 RESID 54 (G): C 174.595 174.595 174.854 -0.259 RESID 54 (G): CA 46.645 46.645 45.231 1.414 RESID 54 (G): H 7.365 7.365 7.618 -0.253 RESID 55 (I): N 120.881 120.881 121.731 -0.850 RESID 55 (I): HA 4.159 4.159 3.649 0.510 RESID 55 (I): C 175.826 175.826 175.835 -0.009 RESID 55 (I): CA 62.459 62.459 60.993 1.466 RESID 55 (I): CB 36.234 36.234 36.912 -0.678 RESID 55 (I): H 7.811 7.811 7.356 0.455 RESID 56 (T): N 124.199 124.199 119.858 4.341 RESID 56 (T): HA 4.931 4.931 4.770 0.161 RESID 56 (T): C 173.451 173.451 173.857 -0.406 RESID 56 (T): CA 59.296 59.296 59.074 0.222 RESID 56 (T): CB 70.311 70.311 69.588 0.723 RESID 56 (T): H 9.650 9.650 8.447 1.203 RESID 58 (H): HA 4.630 4.630 4.674 -0.044 RESID 58 (H): C 176.776 176.776 176.085 0.691 RESID 58 (H): CA 58.044 58.044 57.980 0.064 RESID 58 (H): CB 30.963 30.963 30.011 0.952 RESID 59 (N): N 115.116 115.116 117.086 -1.970 RESID 59 (N): HA 5.147 5.147 4.903 0.244 RESID 59 (N): C 177.574 177.574 175.456 2.118 RESID 59 (N): CA 52.048 52.048 52.593 -0.545 RESID 59 (N): CB 38.935 38.935 38.936 -0.001 RESID 59 (N): H 7.727 7.727 7.873 -0.146 RESID 60 (Y): N 121.999 121.999 121.775 0.224 RESID 60 (Y): HA 3.876 3.876 4.404 -0.528 RESID 60 (Y): C 177.143 177.143 176.715 0.428 RESID 60 (Y): CA 63.513 63.513 62.021 1.492 RESID 60 (Y): CB 39.067 39.067 38.214 0.853 RESID 60 (Y): H 7.874 7.874 7.557 0.317 RESID 61 (W): N 117.167 117.167 118.250 -1.083 RESID 61 (W): HA 4.468 4.468 4.293 0.175 RESID 61 (W): C 179.086 179.086 178.463 0.623 RESID 61 (W): CA 59.757 59.757 60.776 -1.019 RESID 61 (W): CB 27.866 27.866 28.974 -1.108 RESID 61 (W): H 8.573 8.573 7.914 0.659 RESID 62 (Q): N 122.412 122.412 118.509 3.903 RESID 62 (Q): HA 3.889 3.889 4.126 -0.237 RESID 62 (Q): C 179.301 179.301 177.955 1.346 RESID 62 (Q): CA 58.900 58.900 58.060 0.840 RESID 62 (Q): CB 28.063 28.063 27.841 0.222 RESID 62 (Q): H 7.646 7.646 8.677 -1.031 RESID 63 (W): N 120.685 120.685 121.277 -0.592 RESID 63 (W): HA 3.967 3.967 4.351 -0.384 RESID 63 (W): C 179.323 179.323 178.058 1.265 RESID 63 (W): CA 61.338 61.338 60.706 0.632 RESID 63 (W): CB 29.447 29.447 29.576 -0.129 RESID 63 (W): H 7.803 7.803 7.827 -0.024 RESID 64 (A): N 126.215 126.215 123.410 2.805 RESID 64 (A): HA 3.140 3.140 4.134 -0.994 RESID 64 (A): C 179.625 179.625 179.639 -0.014 RESID 64 (A): CA 55.738 55.738 54.842 0.896 RESID 64 (A): CB 17.587 17.587 18.291 -0.704 RESID 64 (A): H 9.405 9.405 8.239 1.166 RESID 65 (S): N 112.913 112.913 113.876 -0.963 RESID 65 (S): HA 4.293 4.293 4.243 0.050 RESID 65 (S): C 177.359 177.359 175.756 1.603 RESID 65 (S): CA 61.207 61.207 60.956 0.251 RESID 65 (S): CB 62.459 62.459 63.062 -0.603 RESID 65 (S): H 7.708 7.708 8.029 -0.321 RESID 66 (R): N 119.568 119.568 122.061 -2.493 RESID 66 (R): HA 4.026 4.026 4.267 -0.241 RESID 66 (R): C 176.279 176.279 177.528 -1.249 RESID 66 (R): CA 58.241 58.241 58.134 0.107 RESID 66 (R): CB 31.424 31.424 30.742 0.682 RESID 66 (R): H 7.569 7.569 7.454 0.115 RESID 67 (T): N 102.542 102.542 110.442 -7.900 RESID 67 (T): HA 4.628 4.628 4.354 0.274 RESID 67 (T): C 172.933 172.933 174.157 -1.224 RESID 67 (T): CA 59.889 59.889 61.952 -2.063 RESID 67 (T): CB 69.907 69.907 68.731 1.176 RESID 67 (T): H 7.219 7.219 7.941 -0.722 RESID 68 (N): N 119.752 119.752 118.718 1.034 RESID 68 (N): HA 4.419 4.419 4.279 0.140 RESID 68 (N): C 174.790 174.790 174.610 0.180 RESID 68 (N): CA 53.893 53.893 54.038 -0.145 RESID 68 (N): CB 36.102 36.102 36.823 -0.721 RESID 68 (N): H 7.683 7.683 7.913 -0.230 RESID 69 (N): N 112.265 112.265 115.086 -2.821 RESID 69 (N): HA 3.884 3.884 4.454 -0.570 RESID 69 (N): C 174.120 174.120 174.894 -0.774 RESID 69 (N): CA 54.024 54.024 54.722 -0.698 RESID 69 (N): CB 36.366 36.366 38.024 -1.658 RESID 69 (N): H 9.491 9.491 8.733 0.758 RESID 70 (F): N 113.274 113.274 110.582 2.692 RESID 70 (F): HA 3.230 3.230 3.950 -0.720 RESID 70 (F): C 174.747 174.747 174.737 0.010 RESID 70 (F): CA 60.021 60.021 59.023 0.998 RESID 70 (F): CB 35.114 35.114 36.743 -1.629 RESID 70 (F): H 7.639 7.639 7.752 -0.113 RESID 71 (K): N 125.023 125.023 122.440 2.583 RESID 71 (K): HA 4.611 4.611 4.378 0.233 RESID 71 (K): C 174.401 174.401 174.509 -0.108 RESID 71 (K): CA 55.079 55.079 55.687 -0.608 RESID 71 (K): CB 29.974 29.974 30.956 -0.982 RESID 71 (K): H 8.106 8.106 7.603 0.503 RESID 72 (L): N 121.587 121.587 123.981 -2.394 RESID 72 (L): HA 5.015 5.015 4.336 0.679 RESID 72 (L): C 176.107 176.107 175.464 0.643 RESID 72 (L): CA 52.707 52.707 53.382 -0.675 RESID 72 (L): CB 45.195 45.195 44.119 1.076 RESID 72 (L): H 7.281 7.281 7.390 -0.109 RESID 73 (L): N 123.878 123.878 119.260 4.618 RESID 73 (L): HA 4.683 4.683 4.617 0.066 RESID 73 (L): C 174.574 174.574 175.563 -0.989 RESID 73 (L): CA 52.707 52.707 54.200 -1.493 RESID 73 (L): CB 45.459 45.459 45.028 0.431 RESID 73 (L): H 8.790 8.790 7.851 0.939 RESID 74 (T): N 108.774 108.774 114.393 -5.619 RESID 74 (T): HA 5.283 5.283 4.530 0.753 RESID 74 (T): C 170.710 170.710 172.252 -1.542 RESID 74 (T): CA 58.769 58.769 61.893 -3.124 RESID 74 (T): CB 72.079 72.079 71.294 0.785 RESID 74 (T): H 8.798 8.798 8.221 0.577 RESID 75 (D): N 123.878 123.878 124.242 -0.364 RESID 75 (D): HA 5.542 5.542 4.982 0.560 RESID 75 (D): C 178.330 178.330 176.432 1.898 RESID 75 (D): CA 52.707 52.707 53.466 -0.759 RESID 75 (D): CB 42.297 42.297 42.266 0.031 RESID 75 (D): H 8.368 8.368 8.654 -0.286 RESID 76 (G): N 109.407 109.407 111.605 -2.198 RESID 76 (G): C 173.430 173.430 174.529 -1.099 RESID 76 (G): CA 45.393 45.393 46.426 -1.033 RESID 76 (G): H 9.217 9.217 8.760 0.457 RESID 77 (E): N 122.228 122.228 117.394 4.834 RESID 77 (E): HA 4.896 4.896 4.831 0.065 RESID 77 (E): C 176.668 176.668 175.019 1.649 RESID 77 (E): CA 58.505 58.505 54.417 4.088 RESID 77 (E): CB 32.610 32.610 33.136 -0.526 RESID 77 (E): H 9.393 9.393 7.998 1.395 RESID 78 (W): N 124.818 124.818 118.426 6.392 RESID 78 (W): HA 5.032 5.032 4.986 0.046 RESID 78 (W): C 175.545 175.545 175.965 -0.420 RESID 78 (W): CA 57.714 57.714 54.792 2.922 RESID 78 (W): CB 32.544 32.544 29.649 2.895 RESID 78 (W): H 10.541 10.541 8.627 1.914 RESID 79 (V): N 125.756 125.756 120.088 5.668 RESID 79 (V): HA 5.248 5.248 4.004 1.244 RESID 79 (V): C 174.747 174.747 174.878 -0.131 RESID 79 (V): CA 60.765 60.765 62.075 -1.310 RESID 79 (V): CB 34.455 34.455 31.963 2.492 RESID 79 (V): H 9.838 9.838 8.250 1.588 RESID 80 (W): N 124.199 124.199 124.838 -0.639 RESID 80 (W): HA 5.679 5.679 4.594 1.085 RESID 80 (W): C 173.235 173.235 174.411 -1.176 RESID 80 (W): CA 57.055 57.055 54.724 2.331 RESID 80 (W): CB 32.478 32.478 30.592 1.886 RESID 80 (W): H 9.172 9.172 7.203 1.969 RESID 81 (V): N 120.547 120.547 119.666 0.881 RESID 81 (V): HA 4.208 4.208 4.196 0.012 RESID 81 (V): C 176.107 176.107 176.121 -0.014 RESID 81 (V): CA 61.536 61.536 61.134 0.402 RESID 81 (V): CB 32.544 32.544 33.225 -0.681 RESID 81 (V): H 8.228 8.228 8.398 -0.170 RESID 82 (E): N 129.330 129.330 129.530 -0.200 RESID 82 (E): HA 4.071 4.071 4.010 0.061 RESID 82 (E): C 176.128 176.128 176.912 -0.784 RESID 82 (E): CA 59.559 59.559 58.370 1.189 RESID 82 (E): CB 30.304 30.304 30.288 0.016 RESID 82 (E): H 8.592 8.592 8.307 0.285 RESID 83 (G): N 115.738 115.738 114.286 1.452 RESID 83 (G): C 176.236 176.236 174.117 2.119 RESID 83 (G): CA 45.195 45.195 45.251 -0.056 RESID 83 (G): H 9.123 9.123 8.771 0.352 RESID 84 (Y): N 120.121 120.121 120.983 -0.862 RESID 84 (Y): HA 4.389 4.389 4.523 -0.134 RESID 84 (Y): C 175.329 175.329 176.496 -1.167 RESID 84 (Y): CA 58.241 58.241 56.313 1.928 RESID 84 (Y): CB 36.234 36.234 37.389 -1.155 RESID 84 (Y): H 8.829 8.829 8.012 0.817 RESID 85 (E): N 121.404 121.404 120.761 0.643 RESID 85 (E): HA 2.983 2.983 3.813 -0.830 RESID 85 (E): C 178.848 178.848 178.090 0.758 RESID 85 (E): CA 60.416 60.416 59.073 1.343 RESID 85 (E): CB 27.536 27.536 28.462 -0.926 RESID 85 (E): H 9.141 9.141 8.682 0.459 RESID 86 (E): N 118.114 118.114 118.414 -0.300 RESID 86 (E): HA 3.927 3.927 4.188 -0.261 RESID 86 (E): C 176.776 176.776 177.134 -0.358 RESID 86 (E): CA 57.978 57.978 57.589 0.389 RESID 86 (E): CB 29.249 29.249 29.697 -0.448 RESID 86 (E): H 8.604 8.604 8.438 0.166 RESID 87 (H): N 117.252 117.252 116.627 0.625 RESID 87 (H): HA 4.125 4.125 4.642 -0.517 RESID 87 (H): C 176.517 176.517 174.642 1.875 RESID 87 (H): CA 56.924 56.924 55.652 1.272 RESID 87 (H): CB 32.742 32.742 29.959 2.783 RESID 87 (H): H 8.084 8.084 7.701 0.383 RESID 88 (I): N 120.900 120.900 119.813 1.087 RESID 88 (I): HA 2.302 2.302 4.340 -2.038 RESID 88 (I): C 176.560 176.560 176.403 0.157 RESID 88 (I): CA 64.040 64.040 61.089 2.951 RESID 88 (I): CB 37.222 37.222 38.980 -1.758 RESID 88 (I): H 7.186 7.186 7.189 -0.003 RESID 89 (G): C 173.646 173.646 174.824 -1.178 RESID 89 (G): CA 45.261 45.261 45.721 -0.460 RESID 90 (K): N 119.499 119.499 119.866 -0.367 RESID 90 (K): HA 4.373 4.373 4.297 0.076 RESID 90 (K): C 175.567 175.567 177.020 -1.453 RESID 90 (K): CA 54.815 54.815 55.539 -0.724 RESID 90 (K): CB 33.730 33.730 32.910 0.820 RESID 90 (K): H 7.124 7.124 8.065 -0.941 RESID 91 (Q): HA 4.465 4.465 4.390 0.075 RESID 91 (Q): C 174.876 174.876 174.122 0.754 RESID 91 (Q): CA 55.210 55.210 55.684 -0.475 RESID 91 (Q): CB 27.997 27.997 27.903 0.094 RESID 92 (L): N 126.490 126.490 119.084 7.406 RESID 92 (L): HA 4.649 4.649 4.871 -0.222 RESID 92 (L): C 174.315 174.315 175.491 -1.176 RESID 92 (L): CA 52.443 52.443 51.653 0.790 RESID 92 (L): CB 43.087 43.087 42.276 0.811 RESID 92 (L): H 8.003 8.003 7.513 0.490 RESID 93 (P): HA 4.343 4.343 4.440 -0.097 RESID 93 (P): CB 31.556 31.556 32.598 -1.042 RESID 95 (N): HA 4.501 4.501 4.484 0.017 RESID 95 (N): C 175.480 175.480 175.998 -0.518 RESID 95 (N): CA 54.749 54.749 55.408 -0.659 RESID 95 (N): CB 37.156 37.156 37.953 -0.797 RESID 96 (Q): N 117.102 117.102 116.314 0.788 RESID 96 (Q): HA 4.358 4.358 4.503 -0.145 RESID 96 (Q): C 175.891 175.891 174.084 1.807 RESID 96 (Q): CA 55.738 55.738 54.150 1.588 RESID 96 (Q): CB 31.819 31.819 28.149 3.670 RESID 96 (Q): H 7.712 7.712 7.551 0.161 RESID 97 (A): N 121.724 121.724 123.907 -2.183 RESID 97 (A): HA 3.979 3.979 4.159 -0.180 RESID 97 (A): C 178.481 178.481 176.990 1.491 RESID 97 (A): CA 53.563 53.563 52.818 0.745 RESID 97 (A): CB 19.827 19.827 19.082 0.745 RESID 97 (A): H 7.499 7.499 7.590 -0.091 RESID 98 (R): N 123.817 123.817 124.998 -1.181 RESID 98 (R): HA 3.964 3.964 4.159 -0.195 RESID 98 (R): C 172.199 172.199 173.847 -1.648 RESID 98 (R): CA 53.959 53.959 55.023 -1.065 RESID 98 (R): CB 30.040 30.040 30.314 -0.274 RESID 98 (R): H 10.810 10.810 8.423 2.387 RESID 99 (A): N 115.496 115.496 120.224 -4.728 RESID 99 (A): HA 5.074 5.074 3.442 1.632 RESID 99 (A): C 175.740 175.740 174.615 1.125 RESID 99 (A): CA 51.586 51.586 51.033 0.553 RESID 99 (A): CB 23.780 23.780 21.311 2.469 RESID 99 (A): H 6.200 6.200 6.963 -0.763 RESID 100 (W): N 120.396 120.396 118.013 2.383 RESID 100 (W): HA 4.999 4.999 5.104 -0.105 RESID 100 (W): C 174.358 174.358 174.721 -0.363 RESID 100 (W): CA 57.385 57.385 55.806 1.579 RESID 100 (W): CB 33.071 33.071 33.678 -0.608 RESID 100 (W): H 9.944 9.944 8.965 0.979 RESID 101 (S): N 121.404 121.404 113.158 8.246 RESID 101 (S): HA 3.720 3.720 5.163 -1.443 RESID 101 (S): C 175.653 175.653 175.429 0.224 RESID 101 (S): CA 57.319 57.319 56.960 0.359 RESID 101 (S): CB 62.913 62.913 65.150 -2.237 RESID 101 (S): H 8.584 8.584 8.803 -0.219 RESID 102 (W): N 121.358 121.358 124.064 -2.706 RESID 102 (W): HA 4.569 4.569 4.378 0.191 RESID 102 (W): C 178.891 178.891 178.299 0.592 RESID 102 (W): CA 61.207 61.207 61.386 -0.179 RESID 102 (W): CB 28.854 28.854 29.825 -0.971 RESID 102 (W): H 8.796 8.796 9.239 -0.443 RESID 103 (E): N 119.671 119.671 119.224 0.447 RESID 103 (E): HA 4.052 4.052 4.267 -0.215 RESID 103 (E): C 177.747 177.747 178.501 -0.754 RESID 103 (E): CA 59.691 59.691 59.236 0.455 RESID 103 (E): CB 29.645 29.645 29.089 0.556 RESID 103 (E): H 8.363 8.363 8.766 -0.403 RESID 104 (F): N 121.862 121.862 120.517 1.345 RESID 104 (F): HA 4.203 4.203 4.499 -0.296 RESID 104 (F): C 177.855 177.855 176.836 1.019 RESID 104 (F): CA 61.338 61.338 60.288 1.050 RESID 104 (F): CB 39.199 39.199 39.923 -0.724 RESID 104 (F): H 8.178 8.178 8.157 0.021 RESID 105 (I): N 120.351 120.351 120.622 -0.271 RESID 105 (I): HA 3.049 3.049 3.202 -0.153 RESID 105 (I): C 177.272 177.272 177.801 -0.529 RESID 105 (I): CA 65.557 65.557 65.542 0.015 RESID 105 (I): CB 37.947 37.947 37.645 0.302 RESID 105 (I): H 8.084 8.084 8.305 -0.221 RESID 106 (K): N 117.443 117.443 118.166 -0.723 RESID 106 (K): HA 3.891 3.891 3.880 0.011 RESID 106 (K): C 179.863 179.863 178.588 1.275 RESID 106 (K): CA 60.218 60.218 59.559 0.659 RESID 106 (K): CB 31.951 31.951 31.690 0.261 RESID 106 (K): H 8.928 8.928 7.711 1.217 RESID 107 (N): N 119.372 119.372 118.586 0.786 RESID 107 (N): HA 4.476 4.476 4.396 0.080 RESID 107 (N): C 177.769 177.769 177.539 0.230 RESID 107 (N): CA 56.067 56.067 56.067 -0.000 RESID 107 (N): CB 37.947 37.947 38.578 -0.631 RESID 107 (N): H 8.303 8.303 7.630 0.673 RESID 108 (R): N 121.312 121.312 119.015 2.297 RESID 108 (R): HA 3.883 3.883 3.774 0.109 RESID 108 (R): C 178.567 178.567 178.633 -0.066 RESID 108 (R): CA 58.439 58.439 59.112 -0.673 RESID 108 (R): CB 29.381 29.381 29.792 -0.411 RESID 108 (R): H 7.851 7.851 7.785 0.066 RESID 109 (L): N 117.390 117.390 119.341 -1.951 RESID 109 (L): HA 3.893 3.893 3.926 -0.033 RESID 109 (L): C 178.870 178.870 179.491 -0.621 RESID 109 (L): CA 57.385 57.385 57.917 -0.532 RESID 109 (L): CB 41.439 41.439 41.741 -0.302 RESID 109 (L): H 7.625 7.625 7.484 0.141 RESID 110 (K): N 118.093 118.093 118.908 -0.815 RESID 110 (K): HA 4.097 4.097 3.929 0.168 RESID 110 (K): C 178.913 178.913 179.326 -0.413 RESID 110 (K): CA 58.505 58.505 59.540 -1.035 RESID 110 (K): CB 32.412 32.412 31.876 0.536 RESID 110 (K): H 7.481 7.481 7.633 -0.152 RESID 111 (E): N 118.819 118.819 118.806 0.013 RESID 111 (E): HA 4.073 4.073 4.070 0.003 RESID 111 (E): C 177.510 177.510 177.785 -0.275 RESID 111 (E): CA 57.846 57.846 58.587 -0.740 RESID 111 (E): CB 29.842 29.842 29.546 0.296 RESID 111 (E): H 7.855 7.855 7.493 0.362 RESID 112 (L): N 118.312 118.312 115.585 2.727 RESID 112 (L): HA 4.240 4.240 4.175 0.065 RESID 112 (L): C 176.733 176.733 177.466 -0.733 RESID 112 (L): CA 55.210 55.210 55.583 -0.373 RESID 112 (L): CB 42.362 42.362 42.232 0.130 RESID 112 (L): H 7.614 7.614 7.462 0.152 RESID 113 (N): HA 4.618 4.618 4.808 -0.190 RESID 113 (N): C 173.883 173.883 174.752 -0.869 RESID 113 (N): CA 53.563 53.563 52.253 1.310 RESID 113 (N): CB 38.145 38.145 38.335 -0.190 N HA C CA CB H RESID 33 (K): 1.077 -0.181 1.076 0.112 0.662 -0.112 RESID 34 (E): 0.266 -0.250 0.485 -0.239 0.707 -0.358 RESID 35 (E): 0.706 -0.049 ----- -0.056 -1.246 0.008 RESID 36 (K): -0.402 -0.008 0.137 1.031 1.649 -0.269 RESID 37 (K): ----- 0.181 -1.278 0.208 -0.033 ----- RESID 38 (V): 3.711 0.395 0.099 -0.309 0.277 -0.363 RESID 39 (R): 0.815 0.306 -1.236 -1.131 1.847 0.353 RESID 40 (E): -1.098 0.297 1.543 0.308 0.497 -0.012 RESID 41 (L): -0.233 -0.084 2.021 2.389 -0.723 -0.293 RESID 42 (T): -0.622 0.107 -0.323 0.354 -0.704 1.142 RESID 43 (P): ----- -0.019 0.828 0.450 -0.498 ----- RESID 44 (Q): -1.936 -0.249 1.055 0.499 -0.495 -0.329 RESID 45 (E): 2.207 -0.305 0.047 0.452 1.374 -0.643 RESID 46 (L): 0.372 -0.066 0.031 0.399 -0.593 0.813 RESID 47 (E): -0.743 0.081 0.291 0.162 0.100 -0.188 RESID 48 (L): 1.467 -0.061 -0.330 0.713 0.187 0.176 RESID 49 (F): -1.132 -0.535 -0.706 0.952 -0.348 0.575 RESID 50 (K): -2.715 -0.481 -0.464 0.708 0.766 0.646 RESID 51 (R): -1.750 0.017 1.625 0.436 0.688 -0.638 RESID 52 (A): 0.401 -0.483 -0.278 0.776 1.732 1.294 RESID 53 (M): -4.503 0.065 -0.525 -2.033 -2.059 -0.045 RESID 54 (G): 1.196 ----- -0.259 1.414 ----- -0.253 RESID 55 (I): -0.850 0.510 -0.009 1.466 -0.678 0.455 RESID 56 (T): 4.341 0.161 -0.406 0.222 0.723 1.203 RESID 58 (H): ----- -0.044 0.691 0.064 0.952 ----- RESID 59 (N): -1.970 0.244 2.118 -0.545 -0.001 -0.146 RESID 60 (Y): 0.224 -0.528 0.428 1.492 0.853 0.317 RESID 61 (W): -1.083 0.175 0.623 -1.019 -1.108 0.659 RESID 62 (Q): 3.903 -0.237 1.346 0.840 0.222 -1.031 RESID 63 (W): -0.592 -0.384 1.265 0.632 -0.129 -0.024 RESID 64 (A): 2.805 -0.994 -0.014 0.896 -0.704 1.166 RESID 65 (S): -0.963 0.050 1.603 0.251 -0.603 -0.321 RESID 66 (R): -2.493 -0.241 -1.249 0.107 0.682 0.115 RESID 67 (T): -7.900 0.274 -1.224 -2.063 1.176 -0.722 RESID 68 (N): 1.034 0.140 0.180 -0.145 -0.721 -0.230 RESID 69 (N): -2.821 -0.570 -0.774 -0.698 -1.658 0.758 RESID 70 (F): 2.692 -0.720 0.010 0.998 -1.629 -0.113 RESID 71 (K): 2.583 0.233 -0.108 -0.608 -0.982 0.503 RESID 72 (L): -2.394 0.679 0.643 -0.675 1.076 -0.109 RESID 73 (L): 4.618 0.066 -0.989 -1.493 0.431 0.939 RESID 74 (T): -5.619 0.753 -1.542 -3.124 0.785 0.577 RESID 75 (D): -0.364 0.560 1.898 -0.759 0.031 -0.286 RESID 76 (G): -2.198 ----- -1.099 -1.033 ----- 0.457 RESID 77 (E): 4.834 0.065 1.649 4.088 -0.526 1.395 RESID 78 (W): 6.392 0.046 -0.420 2.922 2.895 1.914 RESID 79 (V): 5.668 1.244 -0.131 -1.310 2.492 1.588 RESID 80 (W): -0.639 1.085 -1.176 2.331 1.886 1.969 RESID 81 (V): 0.881 0.012 -0.014 0.402 -0.681 -0.170 RESID 82 (E): -0.200 0.061 -0.784 1.189 0.016 0.285 RESID 83 (G): 1.452 ----- 2.119 -0.056 ----- 0.352 RESID 84 (Y): -0.862 -0.134 -1.167 1.928 -1.155 0.817 RESID 85 (E): 0.643 -0.830 0.758 1.343 -0.926 0.459 RESID 86 (E): -0.300 -0.261 -0.358 0.389 -0.448 0.166 RESID 87 (H): 0.625 -0.517 1.875 1.272 2.783 0.383 RESID 88 (I): 1.087 -2.038 0.157 2.951 -1.758 -0.003 RESID 89 (G): ----- ----- -1.178 -0.460 ----- ----- RESID 90 (K): -0.367 0.076 -1.453 -0.724 0.820 -0.941 RESID 91 (Q): ----- 0.075 0.754 -0.475 0.094 ----- RESID 92 (L): 7.406 -0.222 -1.176 0.790 0.811 0.490 RESID 93 (P): ----- -0.097 ----- ----- -1.042 ----- RESID 95 (N): ----- 0.017 -0.518 -0.659 -0.797 ----- RESID 96 (Q): 0.788 -0.145 1.807 1.588 3.670 0.161 RESID 97 (A): -2.183 -0.180 1.491 0.745 0.745 -0.091 RESID 98 (R): -1.181 -0.195 -1.648 -1.065 -0.274 2.387 RESID 99 (A): -4.728 1.632 1.125 0.553 2.469 -0.763 RESID 100 (W): 2.383 -0.105 -0.363 1.579 -0.608 0.979 RESID 101 (S): 8.246 -1.443 0.224 0.359 -2.237 -0.219 RESID 102 (W): -2.706 0.191 0.592 -0.179 -0.971 -0.443 RESID 103 (E): 0.447 -0.215 -0.754 0.455 0.556 -0.403 RESID 104 (F): 1.345 -0.296 1.019 1.050 -0.724 0.021 RESID 105 (I): -0.271 -0.153 -0.529 0.015 0.302 -0.221 RESID 106 (K): -0.723 0.011 1.275 0.659 0.261 1.217 RESID 107 (N): 0.786 0.080 0.230 -0.000 -0.631 0.673 RESID 108 (R): 2.297 0.109 -0.066 -0.673 -0.411 0.066 RESID 109 (L): -1.951 -0.033 -0.621 -0.532 -0.302 0.141 RESID 110 (K): -0.815 0.168 -0.413 -1.035 0.536 -0.152 RESID 111 (E): 0.013 0.003 -0.275 -0.740 0.296 0.362 RESID 112 (L): 2.727 0.065 -0.733 -0.373 0.130 0.152 RESID 113 (N): ----- -0.190 -0.869 1.310 -0.190 ----- DATA CS_STAT_INFO N RMS: 2.794 ppm Count: 72 Average Difference: -0.257 +/- 2.802 ppm DATA CS_STAT_INFO HA RMS: 0.496 ppm Count: 84 Average Difference: 0.011 +/- 0.499 ppm DATA CS_STAT_INFO C RMS: 0.994 ppm Count: 78 Average Difference: -0.100 +/- 0.996 ppm DATA CS_STAT_INFO CA RMS: 1.187 ppm Count: 79 Average Difference: -0.279 +/- 1.161 ppm DATA CS_STAT_INFO CB RMS: 1.149 ppm Count: 76 Average Difference: -0.124 +/- 1.150 ppm DATA CS_STAT_INFO HN RMS: 0.728 ppm Count: 72 Average Difference: -0.248 +/- 0.689 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 32 (E): N 121.770 121.770 125.655 -3.885 RESID 32 (E): HA 4.272 4.272 4.266 0.006 RESID 32 (E): C 176.387 176.387 176.069 0.318 RESID 32 (E): CA 56.858 56.858 56.471 0.387 RESID 32 (E): CB 30.106 30.106 29.451 0.655 RESID 32 (E): H 8.340 8.340 8.514 -0.174 RESID 33 (K): N 122.091 122.091 120.128 1.963 RESID 33 (K): HA 4.345 4.345 4.048 0.297 RESID 33 (K): C 176.344 176.344 174.992 1.352 RESID 33 (K): CA 56.067 56.067 56.580 -0.513 RESID 33 (K): CB 33.203 33.203 31.383 1.820 RESID 33 (K): H 8.244 8.244 8.222 0.022 RESID 34 (E): N 122.320 122.320 120.332 1.988 RESID 34 (E): HA 4.339 4.339 4.509 -0.170 RESID 34 (E): C 176.279 176.279 176.187 0.092 RESID 34 (E): CA 56.133 56.133 56.121 0.012 RESID 34 (E): CB 30.501 30.501 29.415 1.086 RESID 34 (E): H 8.355 8.355 8.247 0.108 RESID 35 (E): N 122.961 122.961 124.158 -1.197 RESID 35 (E): HA 4.347 4.347 4.507 -0.160 RESID 35 (E): CA 56.462 56.462 55.620 0.843 RESID 35 (E): CB 30.435 30.435 30.746 -0.311 RESID 35 (E): H 8.434 8.434 8.544 -0.110 RESID 36 (K): N 123.420 123.420 124.899 -1.479 RESID 36 (K): HA 4.397 4.397 4.493 -0.096 RESID 36 (K): C 176.107 176.107 175.962 0.145 RESID 36 (K): CA 56.528 56.528 55.838 0.690 RESID 36 (K): CB 32.873 32.873 31.254 1.619 RESID 36 (K): H 8.439 8.439 8.721 -0.282 RESID 37 (K): HA 4.493 4.493 4.529 -0.036 RESID 37 (K): C 175.632 175.632 175.792 -0.160 RESID 37 (K): CA 56.067 56.067 55.451 0.616 RESID 37 (K): CB 33.269 33.269 34.206 -0.937 RESID 38 (V): N 122.379 122.379 116.828 5.551 RESID 38 (V): HA 4.626 4.626 4.493 0.133 RESID 38 (V): C 175.718 175.718 175.706 0.012 RESID 38 (V): CA 62.459 62.459 60.072 2.387 RESID 38 (V): CB 33.137 33.137 33.863 -0.726 RESID 38 (V): H 8.106 8.106 8.294 -0.188 RESID 39 (R): N 123.328 123.328 121.871 1.457 RESID 39 (R): HA 4.957 4.957 4.521 0.436 RESID 39 (R): C 174.336 174.336 175.564 -1.228 RESID 39 (R): CA 54.090 54.090 55.295 -1.205 RESID 39 (R): CB 33.071 33.071 30.587 2.484 RESID 39 (R): H 9.009 9.009 8.613 0.396 RESID 40 (E): N 118.231 118.231 119.862 -1.631 RESID 40 (E): HA 4.609 4.609 4.514 0.095 RESID 40 (E): C 177.618 177.618 176.053 1.565 RESID 40 (E): CA 56.528 56.528 55.959 0.570 RESID 40 (E): CB 30.633 30.633 30.547 0.086 RESID 40 (E): H 8.379 8.379 8.598 -0.219 RESID 41 (L): N 122.732 122.732 123.476 -0.744 RESID 41 (L): HA 4.504 4.504 4.635 -0.131 RESID 41 (L): C 178.611 178.611 176.364 2.247 RESID 41 (L): CA 56.462 56.462 54.026 2.436 RESID 41 (L): CB 41.509 41.509 40.323 1.186 RESID 41 (L): H 8.146 8.146 8.626 -0.480 RESID 42 (T): N 114.255 114.255 117.342 -3.087 RESID 42 (T): HA 4.666 4.666 4.847 -0.181 RESID 42 (T): C 173.883 173.883 174.084 -0.201 RESID 42 (T): CA 60.086 60.086 59.243 0.843 RESID 42 (T): CB 68.191 68.191 69.252 -1.061 RESID 42 (T): H 9.198 9.198 8.047 1.151 RESID 43 (P): HA 4.284 4.284 4.328 -0.044 RESID 43 (P): C 179.690 179.690 178.388 1.302 RESID 43 (P): CA 65.885 65.885 65.496 0.389 RESID 43 (P): CB 31.556 31.556 31.920 -0.364 RESID 44 (Q): N 116.307 116.307 117.350 -1.043 RESID 44 (Q): HA 4.036 4.036 4.366 -0.330 RESID 44 (Q): C 179.237 179.237 177.918 1.319 RESID 44 (Q): CA 59.559 59.559 58.718 0.841 RESID 44 (Q): CB 27.866 27.866 27.333 0.533 RESID 44 (Q): H 8.256 8.256 8.581 -0.325 RESID 45 (E): N 121.312 121.312 120.176 1.136 RESID 45 (E): HA 3.922 3.922 4.192 -0.270 RESID 45 (E): C 178.827 178.827 178.878 -0.051 RESID 45 (E): CA 59.230 59.230 58.778 0.452 RESID 45 (E): CB 30.567 30.567 28.901 1.666 RESID 45 (E): H 7.883 7.883 8.512 -0.629 RESID 46 (L): N 120.441 120.441 119.873 0.568 RESID 46 (L): HA 4.041 4.041 4.053 -0.012 RESID 46 (L): C 178.567 178.567 178.599 -0.032 RESID 46 (L): CA 57.846 57.846 57.350 0.496 RESID 46 (L): CB 41.044 41.044 41.912 -0.868 RESID 46 (L): H 8.649 8.649 7.788 0.861 RESID 47 (E): N 118.750 118.750 120.235 -1.485 RESID 47 (E): HA 3.926 3.926 3.866 0.060 RESID 47 (E): C 179.129 179.129 179.085 0.044 RESID 47 (E): CA 59.493 59.493 60.097 -0.604 RESID 47 (E): CB 29.052 29.052 29.391 -0.339 RESID 47 (E): H 7.795 7.795 7.894 -0.099 RESID 48 (L): N 119.856 119.856 117.913 1.943 RESID 48 (L): HA 4.003 4.003 4.116 -0.113 RESID 48 (L): C 178.136 178.136 178.282 -0.146 RESID 48 (L): CA 58.373 58.373 58.236 0.137 RESID 48 (L): CB 41.703 41.703 41.500 0.203 RESID 48 (L): H 7.723 7.723 7.572 0.151 RESID 49 (F): N 119.456 119.456 121.036 -1.580 RESID 49 (F): HA 3.539 3.539 4.100 -0.561 RESID 49 (F): C 176.128 176.128 176.696 -0.568 RESID 49 (F): CA 62.590 62.590 61.439 1.151 RESID 49 (F): CB 39.331 39.331 39.594 -0.263 RESID 49 (F): H 8.539 8.539 7.854 0.685 RESID 50 (K): N 116.445 116.445 118.915 -2.470 RESID 50 (K): HA 3.260 3.260 3.795 -0.535 RESID 50 (K): C 178.287 178.287 178.610 -0.323 RESID 50 (K): CA 59.955 59.955 59.510 0.445 RESID 50 (K): CB 32.544 32.544 31.907 0.637 RESID 50 (K): H 8.370 8.370 8.492 -0.122 RESID 51 (R): N 117.793 117.793 120.144 -2.351 RESID 51 (R): HA 3.936 3.936 3.937 -0.001 RESID 51 (R): C 179.237 179.237 178.073 1.164 RESID 51 (R): CA 58.637 58.637 59.137 -0.500 RESID 51 (R): CB 30.304 30.304 30.324 -0.020 RESID 51 (R): H 7.827 7.827 8.270 -0.443 RESID 52 (A): N 121.083 121.083 120.762 0.321 RESID 52 (A): HA 3.553 3.553 4.013 -0.460 RESID 52 (A): C 178.460 178.460 178.725 -0.265 RESID 52 (A): CA 54.815 54.815 54.172 0.643 RESID 52 (A): CB 20.420 20.420 18.619 1.801 RESID 52 (A): H 8.445 8.445 7.636 0.809 RESID 53 (M): N 110.557 110.557 116.497 -5.940 RESID 53 (M): HA 4.064 4.064 3.967 0.097 RESID 53 (M): C 176.430 176.430 176.445 -0.015 RESID 53 (M): CA 53.168 53.168 53.767 -0.599 RESID 53 (M): CB 30.435 30.435 32.166 -1.731 RESID 53 (M): H 7.357 7.357 7.566 -0.209 RESID 54 (G): N 108.400 108.400 108.319 0.081 RESID 54 (G): C 174.595 174.595 175.200 -0.605 RESID 54 (G): CA 46.645 46.645 45.419 1.226 RESID 54 (G): H 7.365 7.365 7.212 0.153 RESID 55 (I): N 120.881 120.881 119.924 0.957 RESID 55 (I): HA 4.159 4.159 3.662 0.497 RESID 55 (I): C 175.826 175.826 175.753 0.073 RESID 55 (I): CA 62.459 62.459 62.095 0.364 RESID 55 (I): CB 36.234 36.234 37.622 -1.388 RESID 55 (I): H 7.811 7.811 7.505 0.306 RESID 56 (T): N 124.199 124.199 116.783 7.416 RESID 56 (T): HA 4.931 4.931 4.801 0.130 RESID 56 (T): C 173.451 173.451 173.609 -0.158 RESID 56 (T): CA 59.296 59.296 58.587 0.710 RESID 56 (T): CB 70.311 70.311 70.308 0.003 RESID 56 (T): H 9.650 9.650 7.787 1.863 RESID 58 (H): HA 4.630 4.630 4.625 0.005 RESID 58 (H): C 176.776 176.776 176.350 0.426 RESID 58 (H): CA 58.044 58.044 58.276 -0.232 RESID 58 (H): CB 30.963 30.963 29.890 1.073 RESID 59 (N): N 115.116 115.116 116.673 -1.557 RESID 59 (N): HA 5.147 5.147 5.195 -0.048 RESID 59 (N): C 177.574 177.574 174.552 3.022 RESID 59 (N): CA 52.048 52.048 53.124 -1.076 RESID 59 (N): CB 38.935 38.935 40.235 -1.300 RESID 59 (N): H 7.727 7.727 8.056 -0.329 RESID 60 (Y): N 121.999 121.999 122.738 -0.739 RESID 60 (Y): HA 3.876 3.876 4.415 -0.539 RESID 60 (Y): C 177.143 177.143 177.091 0.052 RESID 60 (Y): CA 63.513 63.513 62.834 0.679 RESID 60 (Y): CB 39.067 39.067 38.850 0.217 RESID 60 (Y): H 7.874 7.874 7.499 0.375 RESID 61 (W): N 117.167 117.167 118.861 -1.694 RESID 61 (W): HA 4.468 4.468 4.485 -0.017 RESID 61 (W): C 179.086 179.086 178.575 0.511 RESID 61 (W): CA 59.757 59.757 61.568 -1.810 RESID 61 (W): CB 27.866 27.866 29.044 -1.178 RESID 61 (W): H 8.573 8.573 8.679 -0.106 RESID 62 (Q): N 122.412 122.412 118.254 4.158 RESID 62 (Q): HA 3.889 3.889 3.977 -0.088 RESID 62 (Q): C 179.301 179.301 178.484 0.817 RESID 62 (Q): CA 58.900 58.900 59.299 -0.399 RESID 62 (Q): CB 28.063 28.063 28.176 -0.113 RESID 62 (Q): H 7.646 7.646 8.292 -0.646 RESID 63 (W): N 120.685 120.685 120.409 0.276 RESID 63 (W): HA 3.967 3.967 4.258 -0.291 RESID 63 (W): C 179.323 179.323 178.411 0.912 RESID 63 (W): CA 61.338 61.338 60.566 0.772 RESID 63 (W): CB 29.447 29.447 29.194 0.253 RESID 63 (W): H 7.803 7.803 8.175 -0.372 RESID 64 (A): N 126.215 126.215 121.825 4.390 RESID 64 (A): HA 3.140 3.140 3.913 -0.773 RESID 64 (A): C 179.625 179.625 179.100 0.525 RESID 64 (A): CA 55.738 55.738 54.228 1.510 RESID 64 (A): CB 17.587 17.587 18.226 -0.639 RESID 64 (A): H 9.405 9.405 8.012 1.393 RESID 65 (S): N 112.913 112.913 114.156 -1.243 RESID 65 (S): HA 4.293 4.293 4.319 -0.026 RESID 65 (S): C 177.359 177.359 177.227 0.132 RESID 65 (S): CA 61.207 61.207 61.197 0.010 RESID 65 (S): CB 62.459 62.459 63.152 -0.693 RESID 65 (S): H 7.708 7.708 8.170 -0.462 RESID 66 (R): N 119.568 119.568 119.843 -0.275 RESID 66 (R): HA 4.026 4.026 4.204 -0.178 RESID 66 (R): C 176.279 176.279 177.245 -0.966 RESID 66 (R): CA 58.241 58.241 58.129 0.112 RESID 66 (R): CB 31.424 31.424 29.931 1.493 RESID 66 (R): H 7.569 7.569 8.064 -0.495 RESID 67 (T): N 102.542 102.542 109.093 -6.551 RESID 67 (T): HA 4.628 4.628 4.430 0.198 RESID 67 (T): C 172.933 172.933 174.110 -1.177 RESID 67 (T): CA 59.889 59.889 60.558 -0.669 RESID 67 (T): CB 69.907 69.907 68.883 1.024 RESID 67 (T): H 7.219 7.219 7.377 -0.158 RESID 68 (N): N 119.752 119.752 121.127 -1.375 RESID 68 (N): HA 4.419 4.419 4.233 0.186 RESID 68 (N): C 174.790 174.790 174.177 0.613 RESID 68 (N): CA 53.893 53.893 54.330 -0.437 RESID 68 (N): CB 36.102 36.102 36.850 -0.748 RESID 68 (N): H 7.683 7.683 7.661 0.022 RESID 69 (N): N 112.265 112.265 114.052 -1.787 RESID 69 (N): HA 3.884 3.884 4.410 -0.526 RESID 69 (N): C 174.120 174.120 174.717 -0.597 RESID 69 (N): CA 54.024 54.024 54.758 -0.735 RESID 69 (N): CB 36.366 36.366 37.537 -1.171 RESID 69 (N): H 9.491 9.491 8.637 0.854 RESID 70 (F): N 113.274 113.274 110.701 2.573 RESID 70 (F): HA 3.230 3.230 3.856 -0.626 RESID 70 (F): C 174.747 174.747 174.517 0.230 RESID 70 (F): CA 60.021 60.021 59.417 0.604 RESID 70 (F): CB 35.114 35.114 36.926 -1.812 RESID 70 (F): H 7.639 7.639 7.482 0.157 RESID 71 (K): N 125.023 125.023 122.525 2.498 RESID 71 (K): HA 4.611 4.611 4.532 0.079 RESID 71 (K): C 174.401 174.401 174.264 0.137 RESID 71 (K): CA 55.079 55.079 55.271 -0.192 RESID 71 (K): CB 29.974 29.974 31.799 -1.825 RESID 71 (K): H 8.106 8.106 7.896 0.210 RESID 72 (L): N 121.587 121.587 124.350 -2.763 RESID 72 (L): HA 5.015 5.015 4.333 0.682 RESID 72 (L): C 176.107 176.107 175.332 0.775 RESID 72 (L): CA 52.707 52.707 53.951 -1.244 RESID 72 (L): CB 45.195 45.195 44.818 0.377 RESID 72 (L): H 7.281 7.281 7.493 -0.212 RESID 73 (L): N 123.878 123.878 120.555 3.323 RESID 73 (L): HA 4.683 4.683 4.579 0.104 RESID 73 (L): C 174.574 174.574 175.523 -0.949 RESID 73 (L): CA 52.707 52.707 54.276 -1.569 RESID 73 (L): CB 45.459 45.459 45.161 0.298 RESID 73 (L): H 8.790 8.790 7.873 0.917 RESID 74 (T): N 108.774 108.774 115.222 -6.448 RESID 74 (T): HA 5.283 5.283 4.440 0.843 RESID 74 (T): C 170.710 170.710 172.350 -1.640 RESID 74 (T): CA 58.769 58.769 61.432 -2.663 RESID 74 (T): CB 72.079 72.079 70.650 1.429 RESID 74 (T): H 8.798 8.798 8.163 0.635 RESID 75 (D): N 123.878 123.878 124.189 -0.311 RESID 75 (D): HA 5.542 5.542 4.910 0.632 RESID 75 (D): C 178.330 178.330 176.693 1.637 RESID 75 (D): CA 52.707 52.707 53.662 -0.955 RESID 75 (D): CB 42.297 42.297 42.048 0.249 RESID 75 (D): H 8.368 8.368 8.556 -0.188 RESID 76 (G): N 109.407 109.407 111.246 -1.839 RESID 76 (G): C 173.430 173.430 174.553 -1.123 RESID 76 (G): CA 45.393 45.393 46.451 -1.058 RESID 76 (G): H 9.217 9.217 8.723 0.494 RESID 77 (E): N 122.228 122.228 117.552 4.676 RESID 77 (E): HA 4.896 4.896 4.901 -0.005 RESID 77 (E): C 176.668 176.668 175.355 1.313 RESID 77 (E): CA 58.505 58.505 54.860 3.645 RESID 77 (E): CB 32.610 32.610 32.780 -0.170 RESID 77 (E): H 9.393 9.393 8.017 1.376 RESID 78 (W): N 124.818 124.818 118.870 5.948 RESID 78 (W): HA 5.032 5.032 4.939 0.093 RESID 78 (W): C 175.545 175.545 175.879 -0.334 RESID 78 (W): CA 57.714 57.714 55.158 2.556 RESID 78 (W): CB 32.544 32.544 30.042 2.502 RESID 78 (W): H 10.541 10.541 8.694 1.847 RESID 79 (V): N 125.756 125.756 120.734 5.022 RESID 79 (V): HA 5.248 5.248 3.993 1.255 RESID 79 (V): C 174.747 174.747 174.891 -0.144 RESID 79 (V): CA 60.765 60.765 61.729 -0.964 RESID 79 (V): CB 34.455 34.455 31.459 2.996 RESID 79 (V): H 9.838 9.838 8.349 1.489 RESID 80 (W): N 124.199 124.199 125.561 -1.362 RESID 80 (W): HA 5.679 5.679 4.608 1.071 RESID 80 (W): C 173.235 173.235 174.431 -1.196 RESID 80 (W): CA 57.055 57.055 54.506 2.549 RESID 80 (W): CB 32.478 32.478 30.303 2.175 RESID 80 (W): H 9.172 9.172 7.328 1.844 RESID 81 (V): N 120.547 120.547 120.218 0.329 RESID 81 (V): HA 4.208 4.208 4.145 0.063 RESID 81 (V): C 176.107 176.107 175.956 0.151 RESID 81 (V): CA 61.536 61.536 61.541 -0.005 RESID 81 (V): CB 32.544 32.544 32.455 0.089 RESID 81 (V): H 8.228 8.228 8.216 0.012 RESID 82 (E): N 129.330 129.330 130.279 -0.949 RESID 82 (E): HA 4.071 4.071 4.047 0.024 RESID 82 (E): C 176.128 176.128 177.282 -1.154 RESID 82 (E): CA 59.559 59.559 58.547 1.012 RESID 82 (E): CB 30.304 30.304 30.079 0.225 RESID 82 (E): H 8.592 8.592 8.004 0.588 RESID 83 (G): N 115.738 115.738 114.058 1.680 RESID 83 (G): C 176.236 176.236 174.604 1.632 RESID 83 (G): CA 45.195 45.195 45.237 -0.042 RESID 83 (G): H 9.123 9.123 9.127 -0.004 RESID 84 (Y): N 120.121 120.121 120.569 -0.448 RESID 84 (Y): HA 4.389 4.389 4.821 -0.432 RESID 84 (Y): C 175.329 175.329 176.497 -1.168 RESID 84 (Y): CA 58.241 58.241 55.123 3.118 RESID 84 (Y): CB 36.234 36.234 37.637 -1.403 RESID 84 (Y): H 8.829 8.829 7.885 0.944 RESID 85 (E): N 121.404 121.404 120.714 0.690 RESID 85 (E): HA 2.983 2.983 3.829 -0.846 RESID 85 (E): C 178.848 178.848 178.084 0.764 RESID 85 (E): CA 60.416 60.416 59.402 1.014 RESID 85 (E): CB 27.536 27.536 28.727 -1.191 RESID 85 (E): H 9.141 9.141 8.768 0.373 RESID 86 (E): N 118.114 118.114 118.789 -0.675 RESID 86 (E): HA 3.927 3.927 4.107 -0.180 RESID 86 (E): C 176.776 176.776 177.515 -0.739 RESID 86 (E): CA 57.978 57.978 58.439 -0.461 RESID 86 (E): CB 29.249 29.249 28.950 0.299 RESID 86 (E): H 8.604 8.604 8.760 -0.156 RESID 87 (H): N 117.252 117.252 117.047 0.205 RESID 87 (H): HA 4.125 4.125 4.447 -0.322 RESID 87 (H): C 176.517 176.517 175.788 0.729 RESID 87 (H): CA 56.924 56.924 58.214 -1.290 RESID 87 (H): CB 32.742 32.742 29.800 2.942 RESID 87 (H): H 8.084 8.084 8.116 -0.032 RESID 88 (I): N 120.900 120.900 118.982 1.918 RESID 88 (I): HA 2.302 2.302 3.983 -1.681 RESID 88 (I): C 176.560 176.560 177.231 -0.671 RESID 88 (I): CA 64.040 64.040 63.142 0.897 RESID 88 (I): CB 37.222 37.222 38.301 -1.079 RESID 88 (I): H 7.186 7.186 7.339 -0.153 RESID 89 (G): C 173.646 173.646 173.966 -0.320 RESID 89 (G): CA 45.261 45.261 44.977 0.284 RESID 90 (K): N 119.499 119.499 121.807 -2.308 RESID 90 (K): HA 4.373 4.373 4.497 -0.124 RESID 90 (K): C 175.567 175.567 175.478 0.089 RESID 90 (K): CA 54.815 54.815 55.230 -0.415 RESID 90 (K): CB 33.730 33.730 33.300 0.430 RESID 90 (K): H 7.124 7.124 7.592 -0.468 RESID 91 (Q): HA 4.465 4.465 4.432 0.033 RESID 91 (Q): C 174.876 174.876 175.296 -0.420 RESID 91 (Q): CA 55.210 55.210 55.591 -0.381 RESID 91 (Q): CB 27.997 27.997 29.042 -1.045 RESID 92 (L): N 126.490 126.490 127.692 -1.202 RESID 92 (L): HA 4.649 4.649 4.774 -0.125 RESID 92 (L): C 174.315 174.315 175.382 -1.067 RESID 92 (L): CA 52.443 52.443 51.507 0.936 RESID 92 (L): CB 43.087 43.087 41.951 1.136 RESID 92 (L): H 8.003 8.003 8.266 -0.263 RESID 93 (P): HA 4.343 4.343 4.484 -0.141 RESID 93 (P): CB 31.556 31.556 32.713 -1.157 RESID 95 (N): HA 4.501 4.501 4.539 -0.038 RESID 95 (N): C 175.480 175.480 176.027 -0.547 RESID 95 (N): CA 54.749 54.749 55.384 -0.635 RESID 95 (N): CB 37.156 37.156 38.211 -1.054 RESID 96 (Q): N 117.102 117.102 116.836 0.266 RESID 96 (Q): HA 4.358 4.358 4.454 -0.096 RESID 96 (Q): C 175.891 175.891 174.226 1.665 RESID 96 (Q): CA 55.738 55.738 54.574 1.164 RESID 96 (Q): CB 31.819 31.819 29.169 2.650 RESID 96 (Q): H 7.712 7.712 7.639 0.073 RESID 97 (A): N 121.724 121.724 123.431 -1.707 RESID 97 (A): HA 3.979 3.979 4.223 -0.244 RESID 97 (A): C 178.481 178.481 176.936 1.545 RESID 97 (A): CA 53.563 53.563 52.693 0.870 RESID 97 (A): CB 19.827 19.827 19.627 0.200 RESID 97 (A): H 7.499 7.499 7.280 0.219 RESID 98 (R): N 123.817 123.817 120.811 3.006 RESID 98 (R): HA 3.964 3.964 4.114 -0.150 RESID 98 (R): C 172.199 172.199 173.970 -1.771 RESID 98 (R): CA 53.959 53.959 55.113 -1.154 RESID 98 (R): CB 30.040 30.040 30.390 -0.350 RESID 98 (R): H 10.810 10.810 8.624 2.186 RESID 99 (A): N 115.496 115.496 119.243 -3.747 RESID 99 (A): HA 5.074 5.074 3.707 1.367 RESID 99 (A): C 175.740 175.740 174.190 1.550 RESID 99 (A): CA 51.586 51.586 51.085 0.501 RESID 99 (A): CB 23.780 23.780 20.375 3.405 RESID 99 (A): H 6.200 6.200 6.895 -0.695 RESID 100 (W): N 120.396 120.396 118.220 2.176 RESID 100 (W): HA 4.999 4.999 5.245 -0.246 RESID 100 (W): C 174.358 174.358 174.108 0.250 RESID 100 (W): CA 57.385 57.385 55.860 1.525 RESID 100 (W): CB 33.071 33.071 33.420 -0.349 RESID 100 (W): H 9.944 9.944 8.879 1.065 RESID 101 (S): N 121.404 121.404 113.343 8.061 RESID 101 (S): HA 3.720 3.720 5.203 -1.483 RESID 101 (S): C 175.653 175.653 175.681 -0.028 RESID 101 (S): CA 57.319 57.319 56.542 0.777 RESID 101 (S): CB 62.913 62.913 65.341 -2.428 RESID 101 (S): H 8.584 8.584 8.762 -0.178 RESID 102 (W): N 121.358 121.358 124.791 -3.433 RESID 102 (W): HA 4.569 4.569 4.369 0.200 RESID 102 (W): C 178.891 178.891 177.719 1.172 RESID 102 (W): CA 61.207 61.207 61.297 -0.090 RESID 102 (W): CB 28.854 28.854 29.521 -0.667 RESID 102 (W): H 8.796 8.796 9.250 -0.454 RESID 103 (E): N 119.671 119.671 118.683 0.988 RESID 103 (E): HA 4.052 4.052 4.177 -0.125 RESID 103 (E): C 177.747 177.747 178.674 -0.927 RESID 103 (E): CA 59.691 59.691 59.100 0.591 RESID 103 (E): CB 29.645 29.645 28.734 0.911 RESID 103 (E): H 8.363 8.363 8.960 -0.597 RESID 104 (F): N 121.862 121.862 121.075 0.787 RESID 104 (F): HA 4.203 4.203 4.548 -0.345 RESID 104 (F): C 177.855 177.855 176.638 1.217 RESID 104 (F): CA 61.338 61.338 60.129 1.209 RESID 104 (F): CB 39.199 39.199 40.489 -1.290 RESID 104 (F): H 8.178 8.178 8.200 -0.022 RESID 105 (I): N 120.351 120.351 121.064 -0.713 RESID 105 (I): HA 3.049 3.049 3.264 -0.215 RESID 105 (I): C 177.272 177.272 177.865 -0.593 RESID 105 (I): CA 65.557 65.557 65.529 0.028 RESID 105 (I): CB 37.947 37.947 37.702 0.245 RESID 105 (I): H 8.084 8.084 8.280 -0.196 RESID 106 (K): N 117.443 117.443 118.778 -1.335 RESID 106 (K): HA 3.891 3.891 3.993 -0.102 RESID 106 (K): C 179.863 179.863 178.495 1.368 RESID 106 (K): CA 60.218 60.218 59.611 0.607 RESID 106 (K): CB 31.951 31.951 32.407 -0.457 RESID 106 (K): H 8.928 8.928 8.307 0.621 RESID 107 (N): N 119.372 119.372 117.494 1.878 RESID 107 (N): HA 4.476 4.476 4.380 0.096 RESID 107 (N): C 177.769 177.769 177.680 0.089 RESID 107 (N): CA 56.067 56.067 56.036 0.031 RESID 107 (N): CB 37.947 37.947 38.558 -0.611 RESID 107 (N): H 8.303 8.303 7.778 0.525 RESID 108 (R): N 121.312 121.312 118.917 2.395 RESID 108 (R): HA 3.883 3.883 3.985 -0.102 RESID 108 (R): C 178.567 178.567 178.527 0.040 RESID 108 (R): CA 58.439 58.439 57.869 0.570 RESID 108 (R): CB 29.381 29.381 29.750 -0.368 RESID 108 (R): H 7.851 7.851 7.512 0.339 RESID 109 (L): N 117.390 117.390 120.039 -2.649 RESID 109 (L): HA 3.893 3.893 3.994 -0.101 RESID 109 (L): C 178.870 178.870 178.221 0.649 RESID 109 (L): CA 57.385 57.385 57.455 -0.070 RESID 109 (L): CB 41.439 41.439 41.415 0.024 RESID 109 (L): H 7.625 7.625 7.725 -0.100 RESID 110 (K): N 118.093 118.093 117.355 0.738 RESID 110 (K): HA 4.097 4.097 3.932 0.165 RESID 110 (K): C 178.913 178.913 178.052 0.861 RESID 110 (K): CA 58.505 58.505 58.716 -0.211 RESID 110 (K): CB 32.412 32.412 31.735 0.677 RESID 110 (K): H 7.481 7.481 7.585 -0.104 RESID 111 (E): N 118.819 118.819 117.658 1.161 RESID 111 (E): HA 4.073 4.073 4.176 -0.103 RESID 111 (E): C 177.510 177.510 178.274 -0.764 RESID 111 (E): CA 57.846 57.846 58.040 -0.194 RESID 111 (E): CB 29.842 29.842 29.361 0.481 RESID 111 (E): H 7.855 7.855 7.646 0.209 RESID 112 (L): N 118.312 118.312 117.809 0.503 RESID 112 (L): HA 4.240 4.240 4.223 0.017 RESID 112 (L): C 176.733 176.733 177.498 -0.765 RESID 112 (L): CA 55.210 55.210 55.118 0.092 RESID 112 (L): CB 42.362 42.362 42.277 0.085 RESID 112 (L): H 7.614 7.614 7.147 0.467 RESID 113 (N): HA 4.618 4.618 4.711 -0.093 RESID 113 (N): C 173.883 173.883 174.173 -0.290 RESID 113 (N): CA 53.563 53.563 53.163 0.400 RESID 113 (N): CB 38.145 38.145 38.331 -0.187 N HA C CA CB H RESID 33 (K): 1.963 0.297 1.352 -0.513 1.820 0.022 RESID 34 (E): 1.988 -0.170 0.092 0.012 1.086 0.108 RESID 35 (E): -1.197 -0.160 ----- 0.843 -0.311 -0.110 RESID 36 (K): -1.479 -0.096 0.145 0.690 1.619 -0.282 RESID 37 (K): ----- -0.036 -0.160 0.616 -0.937 ----- RESID 38 (V): 5.551 0.133 0.012 2.387 -0.726 -0.188 RESID 39 (R): 1.457 0.436 -1.228 -1.205 2.484 0.396 RESID 40 (E): -1.631 0.095 1.565 0.570 0.086 -0.219 RESID 41 (L): -0.744 -0.131 2.247 2.436 1.186 -0.480 RESID 42 (T): -3.087 -0.181 -0.201 0.843 -1.061 1.151 RESID 43 (P): ----- -0.044 1.302 0.389 -0.364 ----- RESID 44 (Q): -1.043 -0.330 1.319 0.841 0.533 -0.325 RESID 45 (E): 1.136 -0.270 -0.051 0.452 1.666 -0.629 RESID 46 (L): 0.568 -0.012 -0.032 0.496 -0.868 0.861 RESID 47 (E): -1.485 0.060 0.044 -0.604 -0.339 -0.099 RESID 48 (L): 1.943 -0.113 -0.146 0.137 0.203 0.151 RESID 49 (F): -1.580 -0.561 -0.568 1.151 -0.263 0.685 RESID 50 (K): -2.470 -0.535 -0.323 0.445 0.637 -0.122 RESID 51 (R): -2.351 -0.001 1.164 -0.500 -0.020 -0.443 RESID 52 (A): 0.321 -0.460 -0.265 0.643 1.801 0.809 RESID 53 (M): -5.940 0.097 -0.015 -0.599 -1.731 -0.209 RESID 54 (G): 0.081 ----- -0.605 1.226 ----- 0.153 RESID 55 (I): 0.957 0.497 0.073 0.364 -1.388 0.306 RESID 56 (T): 7.416 0.130 -0.158 0.710 0.003 1.863 RESID 58 (H): ----- 0.005 0.426 -0.232 1.073 ----- RESID 59 (N): -1.557 -0.048 3.022 -1.076 -1.300 -0.329 RESID 60 (Y): -0.739 -0.539 0.052 0.679 0.217 0.375 RESID 61 (W): -1.694 -0.017 0.511 -1.810 -1.178 -0.106 RESID 62 (Q): 4.158 -0.088 0.817 -0.399 -0.113 -0.646 RESID 63 (W): 0.276 -0.291 0.912 0.772 0.253 -0.372 RESID 64 (A): 4.390 -0.773 0.525 1.510 -0.639 1.393 RESID 65 (S): -1.243 -0.026 0.132 0.010 -0.693 -0.462 RESID 66 (R): -0.275 -0.178 -0.966 0.112 1.493 -0.495 RESID 67 (T): -6.551 0.198 -1.177 -0.669 1.024 -0.158 RESID 68 (N): -1.375 0.186 0.613 -0.437 -0.748 0.022 RESID 69 (N): -1.787 -0.526 -0.597 -0.735 -1.171 0.854 RESID 70 (F): 2.573 -0.626 0.230 0.604 -1.812 0.157 RESID 71 (K): 2.498 0.079 0.137 -0.192 -1.825 0.210 RESID 72 (L): -2.763 0.682 0.775 -1.244 0.377 -0.212 RESID 73 (L): 3.323 0.104 -0.949 -1.569 0.298 0.917 RESID 74 (T): -6.448 0.843 -1.640 -2.663 1.429 0.635 RESID 75 (D): -0.311 0.632 1.637 -0.955 0.249 -0.188 RESID 76 (G): -1.839 ----- -1.123 -1.058 ----- 0.494 RESID 77 (E): 4.676 -0.005 1.313 3.645 -0.170 1.376 RESID 78 (W): 5.948 0.093 -0.334 2.556 2.502 1.847 RESID 79 (V): 5.022 1.255 -0.144 -0.964 2.996 1.489 RESID 80 (W): -1.362 1.071 -1.196 2.549 2.175 1.844 RESID 81 (V): 0.329 0.063 0.151 -0.005 0.089 0.012 RESID 82 (E): -0.949 0.024 -1.154 1.012 0.225 0.588 RESID 83 (G): 1.680 ----- 1.632 -0.042 ----- -0.004 RESID 84 (Y): -0.448 -0.432 -1.168 3.118 -1.403 0.944 RESID 85 (E): 0.690 -0.846 0.764 1.014 -1.191 0.373 RESID 86 (E): -0.675 -0.180 -0.739 -0.461 0.299 -0.156 RESID 87 (H): 0.205 -0.322 0.729 -1.290 2.942 -0.032 RESID 88 (I): 1.918 -1.681 -0.671 0.897 -1.079 -0.153 RESID 89 (G): ----- ----- -0.320 0.284 ----- ----- RESID 90 (K): -2.308 -0.124 0.089 -0.415 0.430 -0.468 RESID 91 (Q): ----- 0.033 -0.420 -0.381 -1.045 ----- RESID 92 (L): -1.202 -0.125 -1.067 0.936 1.136 -0.263 RESID 93 (P): ----- -0.141 ----- ----- -1.157 ----- RESID 95 (N): ----- -0.038 -0.547 -0.635 -1.054 ----- RESID 96 (Q): 0.266 -0.096 1.665 1.164 2.650 0.073 RESID 97 (A): -1.707 -0.244 1.545 0.870 0.200 0.219 RESID 98 (R): 3.006 -0.150 -1.771 -1.154 -0.350 2.186 RESID 99 (A): -3.747 1.367 1.550 0.501 3.405 -0.695 RESID 100 (W): 2.176 -0.246 0.250 1.525 -0.349 1.065 RESID 101 (S): 8.061 -1.483 -0.028 0.777 -2.428 -0.178 RESID 102 (W): -3.433 0.200 1.172 -0.090 -0.667 -0.454 RESID 103 (E): 0.988 -0.125 -0.927 0.591 0.911 -0.597 RESID 104 (F): 0.787 -0.345 1.217 1.209 -1.290 -0.022 RESID 105 (I): -0.713 -0.215 -0.593 0.028 0.245 -0.196 RESID 106 (K): -1.335 -0.102 1.368 0.607 -0.457 0.621 RESID 107 (N): 1.878 0.096 0.089 0.031 -0.611 0.525 RESID 108 (R): 2.395 -0.102 0.040 0.570 -0.368 0.339 RESID 109 (L): -2.649 -0.101 0.649 -0.070 0.024 -0.100 RESID 110 (K): 0.738 0.165 0.861 -0.211 0.677 -0.104 RESID 111 (E): 1.161 -0.103 -0.764 -0.194 0.481 0.209 RESID 112 (L): 0.503 0.017 -0.765 0.092 0.085 0.467 RESID 113 (N): ----- -0.093 -0.290 0.400 -0.187 ----- DATA CS_STAT_INFO N RMS: 2.850 ppm Count: 72 Average Difference: -0.125 +/- 2.867 ppm DATA CS_STAT_INFO HA RMS: 0.465 ppm Count: 84 Average Difference: 0.030 +/- 0.467 ppm DATA CS_STAT_INFO C RMS: 0.954 ppm Count: 78 Average Difference: -0.146 +/- 0.949 ppm DATA CS_STAT_INFO CA RMS: 1.113 ppm Count: 79 Average Difference: -0.270 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 1.243 ppm Count: 76 Average Difference: -0.137 +/- 1.244 ppm DATA CS_STAT_INFO HN RMS: 0.693 ppm Count: 72 Average Difference: -0.223 +/- 0.660 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 32 (E): N 121.770 121.770 121.996 -0.226 RESID 32 (E): HA 4.272 4.272 4.775 -0.503 RESID 32 (E): C 176.387 176.387 175.176 1.211 RESID 32 (E): CA 56.858 56.858 55.596 1.262 RESID 32 (E): CB 30.106 30.106 31.637 -1.531 RESID 32 (E): H 8.340 8.340 8.186 0.154 RESID 33 (K): N 122.091 122.091 122.804 -0.713 RESID 33 (K): HA 4.345 4.345 4.569 -0.224 RESID 33 (K): C 176.344 176.344 174.516 1.828 RESID 33 (K): CA 56.067 56.067 57.073 -1.006 RESID 33 (K): CB 33.203 33.203 33.108 0.095 RESID 33 (K): H 8.244 8.244 8.774 -0.530 RESID 34 (E): N 122.320 122.320 122.714 -0.394 RESID 34 (E): HA 4.339 4.339 4.682 -0.343 RESID 34 (E): C 176.279 176.279 175.591 0.688 RESID 34 (E): CA 56.133 56.133 55.789 0.344 RESID 34 (E): CB 30.501 30.501 31.368 -0.867 RESID 34 (E): H 8.355 8.355 8.399 -0.044 RESID 35 (E): N 122.961 122.961 120.260 2.701 RESID 35 (E): HA 4.347 4.347 4.333 0.014 RESID 35 (E): CA 56.462 56.462 56.473 -0.011 RESID 35 (E): CB 30.435 30.435 30.272 0.163 RESID 35 (E): H 8.434 8.434 8.542 -0.108 RESID 36 (K): N 123.420 123.420 120.553 2.867 RESID 36 (K): HA 4.397 4.397 4.074 0.323 RESID 36 (K): C 176.107 176.107 175.676 0.431 RESID 36 (K): CA 56.528 56.528 56.511 0.017 RESID 36 (K): CB 32.873 32.873 31.083 1.790 RESID 36 (K): H 8.439 8.439 8.289 0.150 RESID 37 (K): HA 4.493 4.493 4.416 0.077 RESID 37 (K): C 175.632 175.632 176.150 -0.518 RESID 37 (K): CA 56.067 56.067 56.060 0.007 RESID 37 (K): CB 33.269 33.269 33.892 -0.623 RESID 38 (V): N 122.379 122.379 116.893 5.486 RESID 38 (V): HA 4.626 4.626 4.528 0.098 RESID 38 (V): C 175.718 175.718 175.489 0.229 RESID 38 (V): CA 62.459 62.459 60.831 1.628 RESID 38 (V): CB 33.137 33.137 33.096 0.041 RESID 38 (V): H 8.106 8.106 8.343 -0.237 RESID 39 (R): N 123.328 123.328 121.938 1.390 RESID 39 (R): HA 4.957 4.957 4.520 0.437 RESID 39 (R): C 174.336 174.336 175.545 -1.209 RESID 39 (R): CA 54.090 54.090 55.167 -1.077 RESID 39 (R): CB 33.071 33.071 30.590 2.481 RESID 39 (R): H 9.009 9.009 8.601 0.408 RESID 40 (E): N 118.231 118.231 119.816 -1.585 RESID 40 (E): HA 4.609 4.609 4.522 0.087 RESID 40 (E): C 177.618 177.618 176.258 1.360 RESID 40 (E): CA 56.528 56.528 55.917 0.611 RESID 40 (E): CB 30.633 30.633 30.505 0.128 RESID 40 (E): H 8.379 8.379 8.622 -0.243 RESID 41 (L): N 122.732 122.732 123.640 -0.908 RESID 41 (L): HA 4.504 4.504 4.622 -0.118 RESID 41 (L): C 178.611 178.611 176.491 2.120 RESID 41 (L): CA 56.462 56.462 53.971 2.491 RESID 41 (L): CB 41.509 41.509 39.874 1.635 RESID 41 (L): H 8.146 8.146 8.652 -0.506 RESID 42 (T): N 114.255 114.255 116.367 -2.112 RESID 42 (T): HA 4.666 4.666 4.781 -0.115 RESID 42 (T): C 173.883 173.883 174.334 -0.451 RESID 42 (T): CA 60.086 60.086 59.091 0.995 RESID 42 (T): CB 68.191 68.191 69.001 -0.811 RESID 42 (T): H 9.198 9.198 7.835 1.363 RESID 43 (P): HA 4.284 4.284 4.357 -0.073 RESID 43 (P): C 179.690 179.690 178.434 1.256 RESID 43 (P): CA 65.885 65.885 65.452 0.433 RESID 43 (P): CB 31.556 31.556 31.859 -0.303 RESID 44 (Q): N 116.307 116.307 115.961 0.346 RESID 44 (Q): HA 4.036 4.036 4.128 -0.092 RESID 44 (Q): C 179.237 179.237 177.768 1.469 RESID 44 (Q): CA 59.559 59.559 58.914 0.645 RESID 44 (Q): CB 27.866 27.866 27.558 0.308 RESID 44 (Q): H 8.256 8.256 8.593 -0.337 RESID 45 (E): N 121.312 121.312 120.541 0.771 RESID 45 (E): HA 3.922 3.922 4.231 -0.309 RESID 45 (E): C 178.827 178.827 179.161 -0.334 RESID 45 (E): CA 59.230 59.230 58.741 0.489 RESID 45 (E): CB 30.567 30.567 29.116 1.451 RESID 45 (E): H 7.883 7.883 8.154 -0.271 RESID 46 (L): N 120.441 120.441 119.636 0.805 RESID 46 (L): HA 4.041 4.041 4.148 -0.107 RESID 46 (L): C 178.567 178.567 178.998 -0.431 RESID 46 (L): CA 57.846 57.846 57.466 0.380 RESID 46 (L): CB 41.044 41.044 41.884 -0.840 RESID 46 (L): H 8.649 8.649 7.820 0.829 RESID 47 (E): N 118.750 118.750 120.431 -1.681 RESID 47 (E): HA 3.926 3.926 3.990 -0.064 RESID 47 (E): C 179.129 179.129 179.080 0.049 RESID 47 (E): CA 59.493 59.493 60.065 -0.572 RESID 47 (E): CB 29.052 29.052 29.625 -0.573 RESID 47 (E): H 7.795 7.795 7.961 -0.166 RESID 48 (L): N 119.856 119.856 118.840 1.016 RESID 48 (L): HA 4.003 4.003 4.077 -0.074 RESID 48 (L): C 178.136 178.136 178.407 -0.271 RESID 48 (L): CA 58.373 58.373 58.249 0.124 RESID 48 (L): CB 41.703 41.703 41.375 0.328 RESID 48 (L): H 7.723 7.723 7.953 -0.230 RESID 49 (F): N 119.456 119.456 120.841 -1.385 RESID 49 (F): HA 3.539 3.539 4.098 -0.559 RESID 49 (F): C 176.128 176.128 176.674 -0.546 RESID 49 (F): CA 62.590 62.590 61.286 1.304 RESID 49 (F): CB 39.331 39.331 39.525 -0.194 RESID 49 (F): H 8.539 8.539 7.520 1.019 RESID 50 (K): N 116.445 116.445 119.135 -2.690 RESID 50 (K): HA 3.260 3.260 3.675 -0.415 RESID 50 (K): C 178.287 178.287 178.634 -0.347 RESID 50 (K): CA 59.955 59.955 59.234 0.721 RESID 50 (K): CB 32.544 32.544 32.072 0.472 RESID 50 (K): H 8.370 8.370 8.078 0.292 RESID 51 (R): N 117.793 117.793 120.536 -2.743 RESID 51 (R): HA 3.936 3.936 3.928 0.008 RESID 51 (R): C 179.237 179.237 178.033 1.204 RESID 51 (R): CA 58.637 58.637 58.767 -0.130 RESID 51 (R): CB 30.304 30.304 29.925 0.379 RESID 51 (R): H 7.827 7.827 8.469 -0.642 RESID 52 (A): N 121.083 121.083 119.321 1.762 RESID 52 (A): HA 3.553 3.553 4.114 -0.561 RESID 52 (A): C 178.460 178.460 178.760 -0.300 RESID 52 (A): CA 54.815 54.815 53.646 1.169 RESID 52 (A): CB 20.420 20.420 18.796 1.624 RESID 52 (A): H 8.445 8.445 7.372 1.073 RESID 53 (M): N 110.557 110.557 116.937 -6.380 RESID 53 (M): HA 4.064 4.064 3.895 0.169 RESID 53 (M): C 176.430 176.430 176.790 -0.360 RESID 53 (M): CA 53.168 53.168 54.530 -1.362 RESID 53 (M): CB 30.435 30.435 31.991 -1.556 RESID 53 (M): H 7.357 7.357 7.561 -0.204 RESID 54 (G): N 108.400 108.400 107.294 1.106 RESID 54 (G): C 174.595 174.595 174.517 0.078 RESID 54 (G): CA 46.645 46.645 45.255 1.390 RESID 54 (G): H 7.365 7.365 7.510 -0.145 RESID 55 (I): N 120.881 120.881 122.272 -1.391 RESID 55 (I): HA 4.159 4.159 3.840 0.319 RESID 55 (I): C 175.826 175.826 175.033 0.793 RESID 55 (I): CA 62.459 62.459 61.234 1.225 RESID 55 (I): CB 36.234 36.234 36.951 -0.717 RESID 55 (I): H 7.811 7.811 7.553 0.258 RESID 56 (T): N 124.199 124.199 120.883 3.316 RESID 56 (T): HA 4.931 4.931 4.800 0.131 RESID 56 (T): C 173.451 173.451 174.385 -0.934 RESID 56 (T): CA 59.296 59.296 59.076 0.220 RESID 56 (T): CB 70.311 70.311 69.076 1.235 RESID 56 (T): H 9.650 9.650 8.041 1.609 RESID 58 (H): HA 4.630 4.630 4.520 0.110 RESID 58 (H): C 176.776 176.776 176.248 0.528 RESID 58 (H): CA 58.044 58.044 59.027 -0.983 RESID 58 (H): CB 30.963 30.963 29.928 1.035 RESID 59 (N): N 115.116 115.116 116.794 -1.678 RESID 59 (N): HA 5.147 5.147 4.982 0.165 RESID 59 (N): C 177.574 177.574 175.074 2.500 RESID 59 (N): CA 52.048 52.048 51.667 0.381 RESID 59 (N): CB 38.935 38.935 37.687 1.248 RESID 59 (N): H 7.727 7.727 8.237 -0.510 RESID 60 (Y): N 121.999 121.999 122.525 -0.526 RESID 60 (Y): HA 3.876 3.876 4.360 -0.484 RESID 60 (Y): C 177.143 177.143 177.033 0.110 RESID 60 (Y): CA 63.513 63.513 62.608 0.905 RESID 60 (Y): CB 39.067 39.067 38.436 0.631 RESID 60 (Y): H 7.874 7.874 7.288 0.586 RESID 61 (W): N 117.167 117.167 117.673 -0.506 RESID 61 (W): HA 4.468 4.468 4.304 0.164 RESID 61 (W): C 179.086 179.086 178.337 0.749 RESID 61 (W): CA 59.757 59.757 61.050 -1.294 RESID 61 (W): CB 27.866 27.866 29.064 -1.198 RESID 61 (W): H 8.573 8.573 8.429 0.144 RESID 62 (Q): N 122.412 122.412 118.829 3.583 RESID 62 (Q): HA 3.889 3.889 3.985 -0.096 RESID 62 (Q): C 179.301 179.301 178.509 0.792 RESID 62 (Q): CA 58.900 58.900 59.128 -0.228 RESID 62 (Q): CB 28.063 28.063 28.272 -0.209 RESID 62 (Q): H 7.646 7.646 8.013 -0.367 RESID 63 (W): N 120.685 120.685 119.996 0.689 RESID 63 (W): HA 3.967 3.967 4.264 -0.297 RESID 63 (W): C 179.323 179.323 178.303 1.020 RESID 63 (W): CA 61.338 61.338 60.271 1.067 RESID 63 (W): CB 29.447 29.447 29.330 0.117 RESID 63 (W): H 7.803 7.803 8.025 -0.222 RESID 64 (A): N 126.215 126.215 123.404 2.811 RESID 64 (A): HA 3.140 3.140 3.756 -0.616 RESID 64 (A): C 179.625 179.625 179.524 0.101 RESID 64 (A): CA 55.738 55.738 54.948 0.790 RESID 64 (A): CB 17.587 17.587 18.049 -0.462 RESID 64 (A): H 9.405 9.405 8.231 1.174 RESID 65 (S): N 112.913 112.913 113.553 -0.640 RESID 65 (S): HA 4.293 4.293 4.316 -0.022 RESID 65 (S): C 177.359 177.359 176.926 0.433 RESID 65 (S): CA 61.207 61.207 61.471 -0.264 RESID 65 (S): CB 62.459 62.459 62.924 -0.465 RESID 65 (S): H 7.708 7.708 8.119 -0.411 RESID 66 (R): N 119.568 119.568 121.782 -2.214 RESID 66 (R): HA 4.026 4.026 4.178 -0.152 RESID 66 (R): C 176.279 176.279 177.390 -1.111 RESID 66 (R): CA 58.241 58.241 57.987 0.254 RESID 66 (R): CB 31.424 31.424 29.739 1.685 RESID 66 (R): H 7.569 7.569 7.388 0.181 RESID 67 (T): N 102.542 102.542 110.458 -7.916 RESID 67 (T): HA 4.628 4.628 4.533 0.095 RESID 67 (T): C 172.933 172.933 173.828 -0.895 RESID 67 (T): CA 59.889 59.889 60.996 -1.107 RESID 67 (T): CB 69.907 69.907 68.379 1.528 RESID 67 (T): H 7.219 7.219 7.893 -0.674 RESID 68 (N): N 119.752 119.752 119.894 -0.142 RESID 68 (N): HA 4.419 4.419 4.290 0.129 RESID 68 (N): C 174.790 174.790 174.715 0.075 RESID 68 (N): CA 53.893 53.893 54.520 -0.627 RESID 68 (N): CB 36.102 36.102 36.995 -0.893 RESID 68 (N): H 7.683 7.683 7.633 0.050 RESID 69 (N): N 112.265 112.265 113.488 -1.223 RESID 69 (N): HA 3.884 3.884 4.457 -0.574 RESID 69 (N): C 174.120 174.120 174.623 -0.503 RESID 69 (N): CA 54.024 54.024 54.822 -0.798 RESID 69 (N): CB 36.366 36.366 37.145 -0.779 RESID 69 (N): H 9.491 9.491 8.840 0.651 RESID 70 (F): N 113.274 113.274 110.365 2.909 RESID 70 (F): HA 3.230 3.230 3.996 -0.766 RESID 70 (F): C 174.747 174.747 175.290 -0.543 RESID 70 (F): CA 60.021 60.021 58.980 1.042 RESID 70 (F): CB 35.114 35.114 36.706 -1.593 RESID 70 (F): H 7.639 7.639 7.404 0.235 RESID 71 (K): N 125.023 125.023 122.345 2.678 RESID 71 (K): HA 4.611 4.611 4.515 0.096 RESID 71 (K): C 174.401 174.401 174.309 0.092 RESID 71 (K): CA 55.079 55.079 55.185 -0.106 RESID 71 (K): CB 29.974 29.974 31.186 -1.212 RESID 71 (K): H 8.106 8.106 7.553 0.553 RESID 72 (L): N 121.587 121.587 123.549 -1.962 RESID 72 (L): HA 5.015 5.015 4.302 0.713 RESID 72 (L): C 176.107 176.107 174.921 1.186 RESID 72 (L): CA 52.707 52.707 53.882 -1.175 RESID 72 (L): CB 45.195 45.195 44.364 0.831 RESID 72 (L): H 7.281 7.281 7.313 -0.032 RESID 73 (L): N 123.878 123.878 118.488 5.390 RESID 73 (L): HA 4.683 4.683 4.643 0.040 RESID 73 (L): C 174.574 174.574 175.755 -1.181 RESID 73 (L): CA 52.707 52.707 54.413 -1.706 RESID 73 (L): CB 45.459 45.459 44.816 0.643 RESID 73 (L): H 8.790 8.790 7.839 0.951 RESID 74 (T): N 108.774 108.774 115.050 -6.276 RESID 74 (T): HA 5.283 5.283 4.453 0.830 RESID 74 (T): C 170.710 170.710 172.421 -1.711 RESID 74 (T): CA 58.769 58.769 61.661 -2.892 RESID 74 (T): CB 72.079 72.079 70.963 1.116 RESID 74 (T): H 8.798 8.798 8.176 0.622 RESID 75 (D): N 123.878 123.878 124.580 -0.702 RESID 75 (D): HA 5.542 5.542 4.918 0.624 RESID 75 (D): C 178.330 178.330 176.545 1.785 RESID 75 (D): CA 52.707 52.707 53.615 -0.908 RESID 75 (D): CB 42.297 42.297 42.259 0.038 RESID 75 (D): H 8.368 8.368 8.568 -0.200 RESID 76 (G): N 109.407 109.407 111.143 -1.736 RESID 76 (G): C 173.430 173.430 174.543 -1.113 RESID 76 (G): CA 45.393 45.393 46.444 -1.050 RESID 76 (G): H 9.217 9.217 8.733 0.484 RESID 77 (E): N 122.228 122.228 117.590 4.638 RESID 77 (E): HA 4.896 4.896 4.866 0.030 RESID 77 (E): C 176.668 176.668 175.279 1.389 RESID 77 (E): CA 58.505 58.505 54.918 3.587 RESID 77 (E): CB 32.610 32.610 32.824 -0.214 RESID 77 (E): H 9.393 9.393 7.990 1.403 RESID 78 (W): N 124.818 124.818 118.385 6.433 RESID 78 (W): HA 5.032 5.032 4.977 0.055 RESID 78 (W): C 175.545 175.545 176.004 -0.459 RESID 78 (W): CA 57.714 57.714 54.779 2.935 RESID 78 (W): CB 32.544 32.544 29.779 2.764 RESID 78 (W): H 10.541 10.541 8.670 1.871 RESID 79 (V): N 125.756 125.756 119.884 5.872 RESID 79 (V): HA 5.248 5.248 3.985 1.263 RESID 79 (V): C 174.747 174.747 174.839 -0.092 RESID 79 (V): CA 60.765 60.765 62.019 -1.254 RESID 79 (V): CB 34.455 34.455 31.906 2.549 RESID 79 (V): H 9.838 9.838 8.265 1.573 RESID 80 (W): N 124.199 124.199 124.756 -0.557 RESID 80 (W): HA 5.679 5.679 4.583 1.096 RESID 80 (W): C 173.235 173.235 174.403 -1.168 RESID 80 (W): CA 57.055 57.055 54.711 2.344 RESID 80 (W): CB 32.478 32.478 30.618 1.860 RESID 80 (W): H 9.172 9.172 7.168 2.004 RESID 81 (V): N 120.547 120.547 119.695 0.852 RESID 81 (V): HA 4.208 4.208 4.167 0.041 RESID 81 (V): C 176.107 176.107 175.954 0.153 RESID 81 (V): CA 61.536 61.536 61.220 0.316 RESID 81 (V): CB 32.544 32.544 33.066 -0.522 RESID 81 (V): H 8.228 8.228 8.452 -0.224 RESID 82 (E): N 129.330 129.330 129.573 -0.243 RESID 82 (E): HA 4.071 4.071 3.966 0.105 RESID 82 (E): C 176.128 176.128 176.910 -0.782 RESID 82 (E): CA 59.559 59.559 58.249 1.310 RESID 82 (E): CB 30.304 30.304 30.101 0.204 RESID 82 (E): H 8.592 8.592 8.233 0.359 RESID 83 (G): N 115.738 115.738 114.513 1.225 RESID 83 (G): C 176.236 176.236 174.845 1.391 RESID 83 (G): CA 45.195 45.195 45.211 -0.016 RESID 83 (G): H 9.123 9.123 9.038 0.085 RESID 84 (Y): N 120.121 120.121 121.333 -1.212 RESID 84 (Y): HA 4.389 4.389 4.511 -0.122 RESID 84 (Y): C 175.329 175.329 176.817 -1.488 RESID 84 (Y): CA 58.241 58.241 55.162 3.079 RESID 84 (Y): CB 36.234 36.234 36.798 -0.564 RESID 84 (Y): H 8.829 8.829 7.714 1.115 RESID 85 (E): N 121.404 121.404 120.677 0.727 RESID 85 (E): HA 2.983 2.983 3.773 -0.790 RESID 85 (E): C 178.848 178.848 178.361 0.487 RESID 85 (E): CA 60.416 60.416 59.215 1.201 RESID 85 (E): CB 27.536 27.536 28.635 -1.099 RESID 85 (E): H 9.141 9.141 8.641 0.500 RESID 86 (E): N 118.114 118.114 118.031 0.083 RESID 86 (E): HA 3.927 3.927 4.171 -0.244 RESID 86 (E): C 176.776 176.776 177.370 -0.594 RESID 86 (E): CA 57.978 57.978 57.785 0.193 RESID 86 (E): CB 29.249 29.249 29.677 -0.428 RESID 86 (E): H 8.604 8.604 8.516 0.088 RESID 87 (H): N 117.252 117.252 116.367 0.885 RESID 87 (H): HA 4.125 4.125 4.591 -0.466 RESID 87 (H): C 176.517 176.517 174.655 1.862 RESID 87 (H): CA 56.924 56.924 55.384 1.540 RESID 87 (H): CB 32.742 32.742 29.935 2.807 RESID 87 (H): H 8.084 8.084 7.635 0.449 RESID 88 (I): N 120.900 120.900 120.423 0.477 RESID 88 (I): HA 2.302 2.302 4.361 -2.059 RESID 88 (I): C 176.560 176.560 175.928 0.632 RESID 88 (I): CA 64.040 64.040 61.092 2.948 RESID 88 (I): CB 37.222 37.222 38.784 -1.562 RESID 88 (I): H 7.186 7.186 7.334 -0.148 RESID 89 (G): C 173.646 173.646 174.724 -1.078 RESID 89 (G): CA 45.261 45.261 45.182 0.079 RESID 90 (K): N 119.499 119.499 120.042 -0.543 RESID 90 (K): HA 4.373 4.373 4.341 0.032 RESID 90 (K): C 175.567 175.567 177.485 -1.918 RESID 90 (K): CA 54.815 54.815 55.098 -0.283 RESID 90 (K): CB 33.730 33.730 32.862 0.868 RESID 90 (K): H 7.124 7.124 7.963 -0.839 RESID 91 (Q): HA 4.465 4.465 4.323 0.142 RESID 91 (Q): C 174.876 174.876 174.930 -0.054 RESID 91 (Q): CA 55.210 55.210 55.360 -0.150 RESID 91 (Q): CB 27.997 27.997 27.580 0.417 RESID 92 (L): N 126.490 126.490 122.461 4.029 RESID 92 (L): HA 4.649 4.649 4.688 -0.039 RESID 92 (L): C 174.315 174.315 175.983 -1.668 RESID 92 (L): CA 52.443 52.443 52.496 -0.053 RESID 92 (L): CB 43.087 43.087 41.743 1.343 RESID 92 (L): H 8.003 8.003 7.541 0.462 RESID 93 (P): HA 4.343 4.343 4.464 -0.121 RESID 93 (P): CB 31.556 31.556 32.491 -0.935 RESID 95 (N): HA 4.501 4.501 4.517 -0.016 RESID 95 (N): C 175.480 175.480 177.041 -1.561 RESID 95 (N): CA 54.749 54.749 55.485 -0.736 RESID 95 (N): CB 37.156 37.156 38.618 -1.462 RESID 96 (Q): N 117.102 117.102 118.877 -1.775 RESID 96 (Q): HA 4.358 4.358 4.192 0.166 RESID 96 (Q): C 175.891 175.891 175.266 0.625 RESID 96 (Q): CA 55.738 55.738 56.318 -0.580 RESID 96 (Q): CB 31.819 31.819 28.391 3.428 RESID 96 (Q): H 7.712 7.712 8.152 -0.440 RESID 97 (A): N 121.724 121.724 123.147 -1.423 RESID 97 (A): HA 3.979 3.979 4.163 -0.184 RESID 97 (A): C 178.481 178.481 177.844 0.637 RESID 97 (A): CA 53.563 53.563 52.920 0.643 RESID 97 (A): CB 19.827 19.827 18.739 1.088 RESID 97 (A): H 7.499 7.499 7.152 0.347 RESID 98 (R): N 123.817 123.817 123.970 -0.153 RESID 98 (R): HA 3.964 3.964 4.255 -0.291 RESID 98 (R): C 172.199 172.199 174.059 -1.860 RESID 98 (R): CA 53.959 53.959 55.197 -1.238 RESID 98 (R): CB 30.040 30.040 28.613 1.427 RESID 98 (R): H 10.810 10.810 8.568 2.242 RESID 99 (A): N 115.496 115.496 120.472 -4.976 RESID 99 (A): HA 5.074 5.074 3.568 1.506 RESID 99 (A): C 175.740 175.740 174.423 1.317 RESID 99 (A): CA 51.586 51.586 50.986 0.600 RESID 99 (A): CB 23.780 23.780 21.060 2.720 RESID 99 (A): H 6.200 6.200 6.735 -0.535 RESID 100 (W): N 120.396 120.396 118.099 2.297 RESID 100 (W): HA 4.999 4.999 5.151 -0.152 RESID 100 (W): C 174.358 174.358 174.038 0.320 RESID 100 (W): CA 57.385 57.385 55.432 1.953 RESID 100 (W): CB 33.071 33.071 33.233 -0.161 RESID 100 (W): H 9.944 9.944 8.796 1.148 RESID 101 (S): N 121.404 121.404 113.124 8.280 RESID 101 (S): HA 3.720 3.720 5.131 -1.411 RESID 101 (S): C 175.653 175.653 175.533 0.120 RESID 101 (S): CA 57.319 57.319 57.065 0.254 RESID 101 (S): CB 62.913 62.913 65.157 -2.244 RESID 101 (S): H 8.584 8.584 8.719 -0.135 RESID 102 (W): N 121.358 121.358 124.308 -2.950 RESID 102 (W): HA 4.569 4.569 4.436 0.133 RESID 102 (W): C 178.891 178.891 177.926 0.965 RESID 102 (W): CA 61.207 61.207 61.474 -0.267 RESID 102 (W): CB 28.854 28.854 29.575 -0.721 RESID 102 (W): H 8.796 8.796 9.123 -0.327 RESID 103 (E): N 119.671 119.671 119.561 0.110 RESID 103 (E): HA 4.052 4.052 4.225 -0.173 RESID 103 (E): C 177.747 177.747 178.528 -0.781 RESID 103 (E): CA 59.691 59.691 59.219 0.472 RESID 103 (E): CB 29.645 29.645 28.737 0.908 RESID 103 (E): H 8.363 8.363 8.875 -0.512 RESID 104 (F): N 121.862 121.862 120.110 1.752 RESID 104 (F): HA 4.203 4.203 4.458 -0.255 RESID 104 (F): C 177.855 177.855 177.042 0.813 RESID 104 (F): CA 61.338 61.338 61.062 0.276 RESID 104 (F): CB 39.199 39.199 39.915 -0.716 RESID 104 (F): H 8.178 8.178 8.093 0.085 RESID 105 (I): N 120.351 120.351 121.369 -1.018 RESID 105 (I): HA 3.049 3.049 3.371 -0.322 RESID 105 (I): C 177.272 177.272 178.038 -0.766 RESID 105 (I): CA 65.557 65.557 65.800 -0.243 RESID 105 (I): CB 37.947 37.947 37.694 0.253 RESID 105 (I): H 8.084 8.084 7.856 0.228 RESID 106 (K): N 117.443 117.443 118.475 -1.032 RESID 106 (K): HA 3.891 3.891 3.954 -0.063 RESID 106 (K): C 179.863 179.863 178.769 1.094 RESID 106 (K): CA 60.218 60.218 59.775 0.443 RESID 106 (K): CB 31.951 31.951 32.104 -0.153 RESID 106 (K): H 8.928 8.928 8.011 0.917 RESID 107 (N): N 119.372 119.372 118.484 0.888 RESID 107 (N): HA 4.476 4.476 4.358 0.118 RESID 107 (N): C 177.769 177.769 177.549 0.220 RESID 107 (N): CA 56.067 56.067 56.330 -0.263 RESID 107 (N): CB 37.947 37.947 38.315 -0.368 RESID 107 (N): H 8.303 8.303 7.750 0.553 RESID 108 (R): N 121.312 121.312 119.406 1.906 RESID 108 (R): HA 3.883 3.883 4.050 -0.167 RESID 108 (R): C 178.567 178.567 178.649 -0.082 RESID 108 (R): CA 58.439 58.439 57.824 0.615 RESID 108 (R): CB 29.381 29.381 29.795 -0.414 RESID 108 (R): H 7.851 7.851 7.514 0.337 RESID 109 (L): N 117.390 117.390 121.232 -3.842 RESID 109 (L): HA 3.893 3.893 4.029 -0.136 RESID 109 (L): C 178.870 178.870 178.506 0.364 RESID 109 (L): CA 57.385 57.385 58.066 -0.681 RESID 109 (L): CB 41.439 41.439 41.488 -0.049 RESID 109 (L): H 7.625 7.625 7.935 -0.310 RESID 110 (K): N 118.093 118.093 118.092 0.001 RESID 110 (K): HA 4.097 4.097 3.958 0.139 RESID 110 (K): C 178.913 178.913 179.144 -0.231 RESID 110 (K): CA 58.505 58.505 59.323 -0.818 RESID 110 (K): CB 32.412 32.412 31.695 0.717 RESID 110 (K): H 7.481 7.481 8.439 -0.958 RESID 111 (E): N 118.819 118.819 119.561 -0.742 RESID 111 (E): HA 4.073 4.073 4.106 -0.033 RESID 111 (E): C 177.510 177.510 178.670 -1.160 RESID 111 (E): CA 57.846 57.846 58.714 -0.868 RESID 111 (E): CB 29.842 29.842 29.270 0.571 RESID 111 (E): H 7.855 7.855 7.659 0.196 RESID 112 (L): N 118.312 118.312 118.037 0.275 RESID 112 (L): HA 4.240 4.240 4.167 0.073 RESID 112 (L): C 176.733 176.733 177.939 -1.206 RESID 112 (L): CA 55.210 55.210 56.566 -1.356 RESID 112 (L): CB 42.362 42.362 42.083 0.279 RESID 112 (L): H 7.614 7.614 7.810 -0.196 RESID 113 (N): HA 4.618 4.618 4.763 -0.145 RESID 113 (N): C 173.883 173.883 174.200 -0.317 RESID 113 (N): CA 53.563 53.563 53.002 0.561 RESID 113 (N): CB 38.145 38.145 38.262 -0.117 N HA C CA CB H RESID 33 (K): -0.713 -0.224 1.828 -1.006 0.095 -0.530 RESID 34 (E): -0.394 -0.343 0.688 0.344 -0.867 -0.044 RESID 35 (E): 2.701 0.014 ----- -0.011 0.163 -0.108 RESID 36 (K): 2.867 0.323 0.431 0.017 1.790 0.150 RESID 37 (K): ----- 0.077 -0.518 0.007 -0.623 ----- RESID 38 (V): 5.486 0.098 0.229 1.628 0.041 -0.237 RESID 39 (R): 1.390 0.437 -1.209 -1.077 2.481 0.408 RESID 40 (E): -1.585 0.087 1.360 0.611 0.128 -0.243 RESID 41 (L): -0.908 -0.118 2.120 2.491 1.635 -0.506 RESID 42 (T): -2.112 -0.115 -0.451 0.995 -0.811 1.363 RESID 43 (P): ----- -0.073 1.256 0.433 -0.303 ----- RESID 44 (Q): 0.346 -0.092 1.469 0.645 0.308 -0.337 RESID 45 (E): 0.771 -0.309 -0.334 0.489 1.451 -0.271 RESID 46 (L): 0.805 -0.107 -0.431 0.380 -0.840 0.829 RESID 47 (E): -1.681 -0.064 0.049 -0.572 -0.573 -0.166 RESID 48 (L): 1.016 -0.074 -0.271 0.124 0.328 -0.230 RESID 49 (F): -1.385 -0.559 -0.546 1.304 -0.194 1.019 RESID 50 (K): -2.690 -0.415 -0.347 0.721 0.472 0.292 RESID 51 (R): -2.743 0.008 1.204 -0.130 0.379 -0.642 RESID 52 (A): 1.762 -0.561 -0.300 1.169 1.624 1.073 RESID 53 (M): -6.380 0.169 -0.360 -1.362 -1.556 -0.204 RESID 54 (G): 1.106 ----- 0.078 1.390 ----- -0.145 RESID 55 (I): -1.391 0.319 0.793 1.225 -0.717 0.258 RESID 56 (T): 3.316 0.131 -0.934 0.220 1.235 1.609 RESID 58 (H): ----- 0.110 0.528 -0.983 1.035 ----- RESID 59 (N): -1.678 0.165 2.500 0.381 1.248 -0.510 RESID 60 (Y): -0.526 -0.484 0.110 0.905 0.631 0.586 RESID 61 (W): -0.506 0.164 0.749 -1.294 -1.198 0.144 RESID 62 (Q): 3.583 -0.096 0.792 -0.228 -0.209 -0.367 RESID 63 (W): 0.689 -0.297 1.020 1.067 0.117 -0.222 RESID 64 (A): 2.811 -0.616 0.101 0.790 -0.462 1.174 RESID 65 (S): -0.640 -0.022 0.433 -0.264 -0.465 -0.411 RESID 66 (R): -2.214 -0.152 -1.111 0.254 1.685 0.181 RESID 67 (T): -7.916 0.095 -0.895 -1.107 1.528 -0.674 RESID 68 (N): -0.142 0.129 0.075 -0.627 -0.893 0.050 RESID 69 (N): -1.223 -0.574 -0.503 -0.798 -0.779 0.651 RESID 70 (F): 2.909 -0.766 -0.543 1.042 -1.593 0.235 RESID 71 (K): 2.678 0.096 0.092 -0.106 -1.212 0.553 RESID 72 (L): -1.962 0.713 1.186 -1.175 0.831 -0.032 RESID 73 (L): 5.390 0.040 -1.181 -1.706 0.643 0.951 RESID 74 (T): -6.276 0.830 -1.711 -2.892 1.116 0.622 RESID 75 (D): -0.702 0.624 1.785 -0.908 0.038 -0.200 RESID 76 (G): -1.736 ----- -1.113 -1.050 ----- 0.484 RESID 77 (E): 4.638 0.030 1.389 3.587 -0.214 1.403 RESID 78 (W): 6.433 0.055 -0.459 2.935 2.764 1.871 RESID 79 (V): 5.872 1.263 -0.092 -1.254 2.549 1.573 RESID 80 (W): -0.557 1.096 -1.168 2.344 1.860 2.004 RESID 81 (V): 0.852 0.041 0.153 0.316 -0.522 -0.224 RESID 82 (E): -0.243 0.105 -0.782 1.310 0.204 0.359 RESID 83 (G): 1.225 ----- 1.391 -0.016 ----- 0.085 RESID 84 (Y): -1.212 -0.122 -1.488 3.079 -0.564 1.115 RESID 85 (E): 0.727 -0.790 0.487 1.201 -1.099 0.500 RESID 86 (E): 0.083 -0.244 -0.594 0.193 -0.428 0.088 RESID 87 (H): 0.885 -0.466 1.862 1.540 2.807 0.449 RESID 88 (I): 0.477 -2.059 0.632 2.948 -1.562 -0.148 RESID 89 (G): ----- ----- -1.078 0.079 ----- ----- RESID 90 (K): -0.543 0.032 -1.918 -0.283 0.868 -0.839 RESID 91 (Q): ----- 0.142 -0.054 -0.150 0.417 ----- RESID 92 (L): 4.029 -0.039 -1.668 -0.053 1.343 0.462 RESID 93 (P): ----- -0.121 ----- ----- -0.935 ----- RESID 95 (N): ----- -0.016 -1.561 -0.736 -1.462 ----- RESID 96 (Q): -1.775 0.166 0.625 -0.580 3.428 -0.440 RESID 97 (A): -1.423 -0.184 0.637 0.643 1.088 0.347 RESID 98 (R): -0.153 -0.291 -1.860 -1.238 1.427 2.242 RESID 99 (A): -4.976 1.506 1.317 0.600 2.720 -0.535 RESID 100 (W): 2.297 -0.152 0.320 1.953 -0.161 1.148 RESID 101 (S): 8.280 -1.411 0.120 0.254 -2.244 -0.135 RESID 102 (W): -2.950 0.133 0.965 -0.267 -0.721 -0.327 RESID 103 (E): 0.110 -0.173 -0.781 0.472 0.908 -0.512 RESID 104 (F): 1.752 -0.255 0.813 0.276 -0.716 0.085 RESID 105 (I): -1.018 -0.322 -0.766 -0.243 0.253 0.228 RESID 106 (K): -1.032 -0.063 1.094 0.443 -0.153 0.917 RESID 107 (N): 0.888 0.118 0.220 -0.263 -0.368 0.553 RESID 108 (R): 1.906 -0.167 -0.082 0.615 -0.414 0.337 RESID 109 (L): -3.842 -0.136 0.364 -0.681 -0.049 -0.310 RESID 110 (K): 0.001 0.139 -0.231 -0.818 0.717 -0.958 RESID 111 (E): -0.742 -0.033 -1.160 -0.868 0.571 0.196 RESID 112 (L): 0.275 0.073 -1.206 -1.356 0.279 -0.196 RESID 113 (N): ----- -0.145 -0.317 0.561 -0.117 ----- DATA CS_STAT_INFO N RMS: 2.834 ppm Count: 72 Average Difference: -0.169 +/- 2.849 ppm DATA CS_STAT_INFO HA RMS: 0.487 ppm Count: 84 Average Difference: 0.021 +/- 0.489 ppm DATA CS_STAT_INFO C RMS: 1.008 ppm Count: 78 Average Difference: -0.057 +/- 1.013 ppm DATA CS_STAT_INFO CA RMS: 1.193 ppm Count: 79 Average Difference: -0.242 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 1.211 ppm Count: 76 Average Difference: -0.245 +/- 1.193 ppm DATA CS_STAT_INFO HN RMS: 0.734 ppm Count: 72 Average Difference: -0.251 +/- 0.695 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 32 (E): N 121.770 121.770 121.377 0.393 RESID 32 (E): HA 4.272 4.272 4.252 0.020 RESID 32 (E): C 176.387 176.387 176.105 0.282 RESID 32 (E): CA 56.858 56.858 57.065 -0.207 RESID 32 (E): CB 30.106 30.106 30.067 0.039 RESID 32 (E): H 8.340 8.340 7.868 0.472 RESID 33 (K): N 122.091 122.091 124.360 -2.269 RESID 33 (K): HA 4.345 4.345 4.567 -0.222 RESID 33 (K): C 176.344 176.344 175.365 0.979 RESID 33 (K): CA 56.067 56.067 56.376 -0.309 RESID 33 (K): CB 33.203 33.203 33.453 -0.250 RESID 33 (K): H 8.244 8.244 8.500 -0.256 RESID 34 (E): N 122.320 122.320 123.320 -1.000 RESID 34 (E): HA 4.339 4.339 4.477 -0.138 RESID 34 (E): C 176.279 176.279 175.097 1.182 RESID 34 (E): CA 56.133 56.133 56.216 -0.083 RESID 34 (E): CB 30.501 30.501 31.470 -0.969 RESID 34 (E): H 8.355 8.355 8.558 -0.203 RESID 35 (E): N 122.961 122.961 121.236 1.725 RESID 35 (E): HA 4.347 4.347 4.568 -0.221 RESID 35 (E): CA 56.462 56.462 56.567 -0.105 RESID 35 (E): CB 30.435 30.435 31.388 -0.953 RESID 35 (E): H 8.434 8.434 8.680 -0.246 RESID 36 (K): N 123.420 123.420 124.813 -1.393 RESID 36 (K): HA 4.397 4.397 4.637 -0.240 RESID 36 (K): C 176.107 176.107 176.172 -0.065 RESID 36 (K): CA 56.528 56.528 55.462 1.066 RESID 36 (K): CB 32.873 32.873 31.510 1.363 RESID 36 (K): H 8.439 8.439 8.519 -0.080 RESID 37 (K): HA 4.493 4.493 4.147 0.346 RESID 37 (K): C 175.632 175.632 176.315 -0.683 RESID 37 (K): CA 56.067 56.067 56.745 -0.678 RESID 37 (K): CB 33.269 33.269 33.485 -0.216 RESID 38 (V): N 122.379 122.379 117.033 5.346 RESID 38 (V): HA 4.626 4.626 4.238 0.388 RESID 38 (V): C 175.718 175.718 175.944 -0.226 RESID 38 (V): CA 62.459 62.459 61.691 0.768 RESID 38 (V): CB 33.137 33.137 32.475 0.662 RESID 38 (V): H 8.106 8.106 8.225 -0.119 RESID 39 (R): N 123.328 123.328 124.299 -0.971 RESID 39 (R): HA 4.957 4.957 4.545 0.412 RESID 39 (R): C 174.336 174.336 175.326 -0.990 RESID 39 (R): CA 54.090 54.090 55.064 -0.974 RESID 39 (R): CB 33.071 33.071 30.807 2.264 RESID 39 (R): H 9.009 9.009 8.684 0.325 RESID 40 (E): N 118.231 118.231 120.312 -2.081 RESID 40 (E): HA 4.609 4.609 4.382 0.227 RESID 40 (E): C 177.618 177.618 175.749 1.869 RESID 40 (E): CA 56.528 56.528 55.944 0.584 RESID 40 (E): CB 30.633 30.633 30.361 0.272 RESID 40 (E): H 8.379 8.379 8.663 -0.284 RESID 41 (L): N 122.732 122.732 123.147 -0.415 RESID 41 (L): HA 4.504 4.504 4.635 -0.131 RESID 41 (L): C 178.611 178.611 176.518 2.093 RESID 41 (L): CA 56.462 56.462 53.862 2.600 RESID 41 (L): CB 41.509 41.509 40.527 0.982 RESID 41 (L): H 8.146 8.146 8.620 -0.474 RESID 42 (T): N 114.255 114.255 117.909 -3.654 RESID 42 (T): HA 4.666 4.666 4.890 -0.224 RESID 42 (T): C 173.883 173.883 174.210 -0.327 RESID 42 (T): CA 60.086 60.086 59.196 0.890 RESID 42 (T): CB 68.191 68.191 69.127 -0.936 RESID 42 (T): H 9.198 9.198 8.047 1.151 RESID 43 (P): HA 4.284 4.284 4.238 0.046 RESID 43 (P): C 179.690 179.690 178.351 1.339 RESID 43 (P): CA 65.885 65.885 65.239 0.646 RESID 43 (P): CB 31.556 31.556 31.901 -0.345 RESID 44 (Q): N 116.307 116.307 118.231 -1.924 RESID 44 (Q): HA 4.036 4.036 4.161 -0.125 RESID 44 (Q): C 179.237 179.237 178.143 1.094 RESID 44 (Q): CA 59.559 59.559 58.848 0.711 RESID 44 (Q): CB 27.866 27.866 27.701 0.164 RESID 44 (Q): H 8.256 8.256 8.729 -0.473 RESID 45 (E): N 121.312 121.312 119.589 1.723 RESID 45 (E): HA 3.922 3.922 4.208 -0.286 RESID 45 (E): C 178.827 178.827 178.859 -0.032 RESID 45 (E): CA 59.230 59.230 58.773 0.457 RESID 45 (E): CB 30.567 30.567 29.370 1.197 RESID 45 (E): H 7.883 7.883 8.288 -0.405 RESID 46 (L): N 120.441 120.441 120.422 0.019 RESID 46 (L): HA 4.041 4.041 4.188 -0.147 RESID 46 (L): C 178.567 178.567 178.213 0.354 RESID 46 (L): CA 57.846 57.846 57.524 0.322 RESID 46 (L): CB 41.044 41.044 42.179 -1.135 RESID 46 (L): H 8.649 8.649 7.859 0.790 RESID 47 (E): N 118.750 118.750 119.176 -0.426 RESID 47 (E): HA 3.926 3.926 3.985 -0.059 RESID 47 (E): C 179.129 179.129 179.215 -0.086 RESID 47 (E): CA 59.493 59.493 60.142 -0.649 RESID 47 (E): CB 29.052 29.052 29.203 -0.152 RESID 47 (E): H 7.795 7.795 8.054 -0.259 RESID 48 (L): N 119.856 119.856 116.887 2.969 RESID 48 (L): HA 4.003 4.003 4.209 -0.206 RESID 48 (L): C 178.136 178.136 178.453 -0.317 RESID 48 (L): CA 58.373 58.373 57.741 0.632 RESID 48 (L): CB 41.703 41.703 41.507 0.196 RESID 48 (L): H 7.723 7.723 7.456 0.267 RESID 49 (F): N 119.456 119.456 121.345 -1.889 RESID 49 (F): HA 3.539 3.539 4.077 -0.538 RESID 49 (F): C 176.128 176.128 176.614 -0.486 RESID 49 (F): CA 62.590 62.590 61.419 1.171 RESID 49 (F): CB 39.331 39.331 39.421 -0.090 RESID 49 (F): H 8.539 8.539 7.994 0.545 RESID 50 (K): N 116.445 116.445 119.756 -3.311 RESID 50 (K): HA 3.260 3.260 3.748 -0.488 RESID 50 (K): C 178.287 178.287 178.673 -0.386 RESID 50 (K): CA 59.955 59.955 59.099 0.857 RESID 50 (K): CB 32.544 32.544 31.822 0.722 RESID 50 (K): H 8.370 8.370 8.318 0.052 RESID 51 (R): N 117.793 117.793 119.091 -1.298 RESID 51 (R): HA 3.936 3.936 3.979 -0.043 RESID 51 (R): C 179.237 179.237 177.740 1.497 RESID 51 (R): CA 58.637 58.637 58.224 0.413 RESID 51 (R): CB 30.304 30.304 29.735 0.569 RESID 51 (R): H 7.827 7.827 8.017 -0.190 RESID 52 (A): N 121.083 121.083 121.441 -0.358 RESID 52 (A): HA 3.553 3.553 4.047 -0.494 RESID 52 (A): C 178.460 178.460 179.109 -0.649 RESID 52 (A): CA 54.815 54.815 54.281 0.534 RESID 52 (A): CB 20.420 20.420 18.850 1.570 RESID 52 (A): H 8.445 8.445 7.190 1.255 RESID 53 (M): N 110.557 110.557 114.598 -4.041 RESID 53 (M): HA 4.064 4.064 3.874 0.190 RESID 53 (M): C 176.430 176.430 177.215 -0.785 RESID 53 (M): CA 53.168 53.168 54.595 -1.427 RESID 53 (M): CB 30.435 30.435 31.214 -0.779 RESID 53 (M): H 7.357 7.357 7.795 -0.439 RESID 54 (G): N 108.400 108.400 107.228 1.172 RESID 54 (G): C 174.595 174.595 174.137 0.458 RESID 54 (G): CA 46.645 46.645 45.362 1.283 RESID 54 (G): H 7.365 7.365 7.475 -0.110 RESID 55 (I): N 120.881 120.881 120.980 -0.099 RESID 55 (I): HA 4.159 4.159 3.499 0.660 RESID 55 (I): C 175.826 175.826 175.720 0.106 RESID 55 (I): CA 62.459 62.459 62.127 0.332 RESID 55 (I): CB 36.234 36.234 37.224 -0.990 RESID 55 (I): H 7.811 7.811 7.061 0.750 RESID 56 (T): N 124.199 124.199 121.093 3.106 RESID 56 (T): HA 4.931 4.931 4.604 0.327 RESID 56 (T): C 173.451 173.451 173.925 -0.474 RESID 56 (T): CA 59.296 59.296 58.883 0.413 RESID 56 (T): CB 70.311 70.311 69.253 1.058 RESID 56 (T): H 9.650 9.650 7.776 1.874 RESID 58 (H): HA 4.630 4.630 4.597 0.033 RESID 58 (H): C 176.776 176.776 175.633 1.143 RESID 58 (H): CA 58.044 58.044 57.458 0.586 RESID 58 (H): CB 30.963 30.963 29.950 1.013 RESID 59 (N): N 115.116 115.116 116.927 -1.811 RESID 59 (N): HA 5.147 5.147 5.132 0.015 RESID 59 (N): C 177.574 177.574 174.825 2.749 RESID 59 (N): CA 52.048 52.048 52.713 -0.665 RESID 59 (N): CB 38.935 38.935 39.105 -0.170 RESID 59 (N): H 7.727 7.727 8.520 -0.793 RESID 60 (Y): N 121.999 121.999 122.405 -0.406 RESID 60 (Y): HA 3.876 3.876 4.424 -0.548 RESID 60 (Y): C 177.143 177.143 177.029 0.114 RESID 60 (Y): CA 63.513 63.513 62.270 1.243 RESID 60 (Y): CB 39.067 39.067 38.708 0.359 RESID 60 (Y): H 7.874 7.874 7.505 0.369 RESID 61 (W): N 117.167 117.167 117.899 -0.732 RESID 61 (W): HA 4.468 4.468 4.277 0.191 RESID 61 (W): C 179.086 179.086 178.371 0.715 RESID 61 (W): CA 59.757 59.757 61.342 -1.585 RESID 61 (W): CB 27.866 27.866 29.213 -1.347 RESID 61 (W): H 8.573 8.573 8.553 0.020 RESID 62 (Q): N 122.412 122.412 118.127 4.285 RESID 62 (Q): HA 3.889 3.889 4.024 -0.135 RESID 62 (Q): C 179.301 179.301 178.108 1.193 RESID 62 (Q): CA 58.900 58.900 59.291 -0.391 RESID 62 (Q): CB 28.063 28.063 27.972 0.091 RESID 62 (Q): H 7.646 7.646 8.266 -0.620 RESID 63 (W): N 120.685 120.685 120.315 0.370 RESID 63 (W): HA 3.967 3.967 4.288 -0.321 RESID 63 (W): C 179.323 179.323 178.600 0.723 RESID 63 (W): CA 61.338 61.338 60.608 0.730 RESID 63 (W): CB 29.447 29.447 29.356 0.091 RESID 63 (W): H 7.803 7.803 7.927 -0.124 RESID 64 (A): N 126.215 126.215 121.962 4.253 RESID 64 (A): HA 3.140 3.140 4.485 -1.345 RESID 64 (A): C 179.625 179.625 179.178 0.447 RESID 64 (A): CA 55.738 55.738 54.422 1.316 RESID 64 (A): CB 17.587 17.587 18.298 -0.711 RESID 64 (A): H 9.405 9.405 8.333 1.072 RESID 65 (S): N 112.913 112.913 114.389 -1.476 RESID 65 (S): HA 4.293 4.293 4.332 -0.039 RESID 65 (S): C 177.359 177.359 176.684 0.675 RESID 65 (S): CA 61.207 61.207 61.189 0.018 RESID 65 (S): CB 62.459 62.459 63.194 -0.735 RESID 65 (S): H 7.708 7.708 8.025 -0.318 RESID 66 (R): N 119.568 119.568 117.584 1.984 RESID 66 (R): HA 4.026 4.026 4.254 -0.228 RESID 66 (R): C 176.279 176.279 177.560 -1.281 RESID 66 (R): CA 58.241 58.241 57.718 0.523 RESID 66 (R): CB 31.424 31.424 30.328 1.096 RESID 66 (R): H 7.569 7.569 7.609 -0.040 RESID 67 (T): N 102.542 102.542 109.418 -6.876 RESID 67 (T): HA 4.628 4.628 4.439 0.189 RESID 67 (T): C 172.933 172.933 173.884 -0.951 RESID 67 (T): CA 59.889 59.889 60.740 -0.851 RESID 67 (T): CB 69.907 69.907 69.120 0.787 RESID 67 (T): H 7.219 7.219 7.489 -0.270 RESID 68 (N): N 119.752 119.752 119.816 -0.064 RESID 68 (N): HA 4.419 4.419 4.370 0.049 RESID 68 (N): C 174.790 174.790 174.788 0.002 RESID 68 (N): CA 53.893 53.893 54.423 -0.530 RESID 68 (N): CB 36.102 36.102 36.782 -0.680 RESID 68 (N): H 7.683 7.683 7.658 0.025 RESID 69 (N): N 112.265 112.265 113.681 -1.416 RESID 69 (N): HA 3.884 3.884 4.497 -0.613 RESID 69 (N): C 174.120 174.120 174.711 -0.591 RESID 69 (N): CA 54.024 54.024 55.007 -0.983 RESID 69 (N): CB 36.366 36.366 37.238 -0.872 RESID 69 (N): H 9.491 9.491 9.017 0.474 RESID 70 (F): N 113.274 113.274 111.406 1.868 RESID 70 (F): HA 3.230 3.230 3.933 -0.703 RESID 70 (F): C 174.747 174.747 174.579 0.168 RESID 70 (F): CA 60.021 60.021 59.201 0.820 RESID 70 (F): CB 35.114 35.114 36.804 -1.690 RESID 70 (F): H 7.639 7.639 7.762 -0.123 RESID 71 (K): N 125.023 125.023 122.458 2.565 RESID 71 (K): HA 4.611 4.611 4.563 0.048 RESID 71 (K): C 174.401 174.401 174.153 0.248 RESID 71 (K): CA 55.079 55.079 55.206 -0.127 RESID 71 (K): CB 29.974 29.974 32.026 -2.052 RESID 71 (K): H 8.106 8.106 7.673 0.433 RESID 72 (L): N 121.587 121.587 124.198 -2.611 RESID 72 (L): HA 5.015 5.015 4.319 0.696 RESID 72 (L): C 176.107 176.107 175.368 0.739 RESID 72 (L): CA 52.707 52.707 53.839 -1.132 RESID 72 (L): CB 45.195 45.195 44.778 0.417 RESID 72 (L): H 7.281 7.281 7.575 -0.294 RESID 73 (L): N 123.878 123.878 120.230 3.648 RESID 73 (L): HA 4.683 4.683 4.573 0.110 RESID 73 (L): C 174.574 174.574 175.493 -0.919 RESID 73 (L): CA 52.707 52.707 54.277 -1.570 RESID 73 (L): CB 45.459 45.459 45.142 0.318 RESID 73 (L): H 8.790 8.790 7.881 0.909 RESID 74 (T): N 108.774 108.774 114.838 -6.064 RESID 74 (T): HA 5.283 5.283 4.560 0.723 RESID 74 (T): C 170.710 170.710 172.467 -1.757 RESID 74 (T): CA 58.769 58.769 61.845 -3.076 RESID 74 (T): CB 72.079 72.079 70.714 1.365 RESID 74 (T): H 8.798 8.798 8.183 0.615 RESID 75 (D): N 123.878 123.878 125.718 -1.840 RESID 75 (D): HA 5.542 5.542 4.900 0.642 RESID 75 (D): C 178.330 178.330 176.426 1.904 RESID 75 (D): CA 52.707 52.707 53.726 -1.019 RESID 75 (D): CB 42.297 42.297 42.628 -0.331 RESID 75 (D): H 8.368 8.368 8.908 -0.540 RESID 76 (G): N 109.407 109.407 111.414 -2.007 RESID 76 (G): C 173.430 173.430 174.519 -1.089 RESID 76 (G): CA 45.393 45.393 46.422 -1.029 RESID 76 (G): H 9.217 9.217 8.745 0.472 RESID 77 (E): N 122.228 122.228 117.364 4.864 RESID 77 (E): HA 4.896 4.896 4.830 0.066 RESID 77 (E): C 176.668 176.668 175.172 1.496 RESID 77 (E): CA 58.505 58.505 54.242 4.263 RESID 77 (E): CB 32.610 32.610 33.153 -0.543 RESID 77 (E): H 9.393 9.393 7.974 1.419 RESID 78 (W): N 124.818 124.818 118.807 6.011 RESID 78 (W): HA 5.032 5.032 5.016 0.016 RESID 78 (W): C 175.545 175.545 175.871 -0.326 RESID 78 (W): CA 57.714 57.714 54.917 2.797 RESID 78 (W): CB 32.544 32.544 29.809 2.735 RESID 78 (W): H 10.541 10.541 8.666 1.875 RESID 79 (V): N 125.756 125.756 120.597 5.159 RESID 79 (V): HA 5.248 5.248 3.995 1.253 RESID 79 (V): C 174.747 174.747 174.850 -0.103 RESID 79 (V): CA 60.765 60.765 61.734 -0.969 RESID 79 (V): CB 34.455 34.455 31.824 2.631 RESID 79 (V): H 9.838 9.838 8.301 1.537 RESID 80 (W): N 124.199 124.199 124.230 -0.031 RESID 80 (W): HA 5.679 5.679 4.484 1.195 RESID 80 (W): C 173.235 173.235 174.264 -1.029 RESID 80 (W): CA 57.055 57.055 54.595 2.460 RESID 80 (W): CB 32.478 32.478 30.488 1.990 RESID 80 (W): H 9.172 9.172 7.129 2.043 RESID 81 (V): N 120.547 120.547 120.159 0.388 RESID 81 (V): HA 4.208 4.208 4.129 0.079 RESID 81 (V): C 176.107 176.107 176.409 -0.302 RESID 81 (V): CA 61.536 61.536 60.891 0.645 RESID 81 (V): CB 32.544 32.544 32.724 -0.180 RESID 81 (V): H 8.228 8.228 8.011 0.217 RESID 82 (E): N 129.330 129.330 128.411 0.919 RESID 82 (E): HA 4.071 4.071 3.985 0.086 RESID 82 (E): C 176.128 176.128 177.397 -1.269 RESID 82 (E): CA 59.559 59.559 57.907 1.652 RESID 82 (E): CB 30.304 30.304 29.545 0.759 RESID 82 (E): H 8.592 8.592 8.015 0.577 RESID 83 (G): N 115.738 115.738 113.244 2.494 RESID 83 (G): C 176.236 176.236 174.611 1.625 RESID 83 (G): CA 45.195 45.195 45.274 -0.079 RESID 83 (G): H 9.123 9.123 9.233 -0.110 RESID 84 (Y): N 120.121 120.121 120.020 0.101 RESID 84 (Y): HA 4.389 4.389 4.552 -0.163 RESID 84 (Y): C 175.329 175.329 176.324 -0.995 RESID 84 (Y): CA 58.241 58.241 55.835 2.406 RESID 84 (Y): CB 36.234 36.234 36.523 -0.289 RESID 84 (Y): H 8.829 8.829 8.232 0.597 RESID 85 (E): N 121.404 121.404 122.284 -0.880 RESID 85 (E): HA 2.983 2.983 3.821 -0.838 RESID 85 (E): C 178.848 178.848 178.384 0.464 RESID 85 (E): CA 60.416 60.416 60.302 0.114 RESID 85 (E): CB 27.536 27.536 29.146 -1.611 RESID 85 (E): H 9.141 9.141 7.981 1.160 RESID 86 (E): N 118.114 118.114 117.595 0.519 RESID 86 (E): HA 3.927 3.927 4.137 -0.210 RESID 86 (E): C 176.776 176.776 177.189 -0.413 RESID 86 (E): CA 57.978 57.978 57.682 0.296 RESID 86 (E): CB 29.249 29.249 29.371 -0.122 RESID 86 (E): H 8.604 8.604 8.692 -0.088 RESID 87 (H): N 117.252 117.252 115.538 1.714 RESID 87 (H): HA 4.125 4.125 4.649 -0.523 RESID 87 (H): C 176.517 176.517 175.207 1.310 RESID 87 (H): CA 56.924 56.924 55.320 1.604 RESID 87 (H): CB 32.742 32.742 29.772 2.970 RESID 87 (H): H 8.084 8.084 8.087 -0.003 RESID 88 (I): N 120.900 120.900 120.341 0.559 RESID 88 (I): HA 2.302 2.302 4.349 -2.047 RESID 88 (I): C 176.560 176.560 175.380 1.180 RESID 88 (I): CA 64.040 64.040 60.795 3.245 RESID 88 (I): CB 37.222 37.222 37.548 -0.326 RESID 88 (I): H 7.186 7.186 7.435 -0.249 RESID 89 (G): C 173.646 173.646 174.343 -0.697 RESID 89 (G): CA 45.261 45.261 45.020 0.241 RESID 90 (K): N 119.499 119.499 121.922 -2.423 RESID 90 (K): HA 4.373 4.373 4.330 0.043 RESID 90 (K): C 175.567 175.567 175.948 -0.381 RESID 90 (K): CA 54.815 54.815 55.530 -0.715 RESID 90 (K): CB 33.730 33.730 32.882 0.848 RESID 90 (K): H 7.124 7.124 8.402 -1.278 RESID 91 (Q): HA 4.465 4.465 4.562 -0.097 RESID 91 (Q): C 174.876 174.876 174.528 0.348 RESID 91 (Q): CA 55.210 55.210 55.284 -0.074 RESID 91 (Q): CB 27.997 27.997 28.014 -0.017 RESID 92 (L): N 126.490 126.490 123.228 3.262 RESID 92 (L): HA 4.649 4.649 4.557 0.092 RESID 92 (L): C 174.315 174.315 175.892 -1.577 RESID 92 (L): CA 52.443 52.443 52.357 0.086 RESID 92 (L): CB 43.087 43.087 41.957 1.130 RESID 92 (L): H 8.003 8.003 7.857 0.146 RESID 93 (P): HA 4.343 4.343 4.443 -0.100 RESID 93 (P): CB 31.556 31.556 32.410 -0.854 RESID 95 (N): HA 4.501 4.501 4.447 0.054 RESID 95 (N): C 175.480 175.480 175.827 -0.347 RESID 95 (N): CA 54.749 54.749 55.195 -0.446 RESID 95 (N): CB 37.156 37.156 37.772 -0.616 RESID 96 (Q): N 117.102 117.102 118.846 -1.744 RESID 96 (Q): HA 4.358 4.358 4.337 0.021 RESID 96 (Q): C 175.891 175.891 174.542 1.349 RESID 96 (Q): CA 55.738 55.738 54.587 1.151 RESID 96 (Q): CB 31.819 31.819 28.386 3.433 RESID 96 (Q): H 7.712 7.712 8.094 -0.382 RESID 97 (A): N 121.724 121.724 122.772 -1.048 RESID 97 (A): HA 3.979 3.979 4.444 -0.465 RESID 97 (A): C 178.481 178.481 176.755 1.726 RESID 97 (A): CA 53.563 53.563 52.063 1.500 RESID 97 (A): CB 19.827 19.827 19.942 -0.115 RESID 97 (A): H 7.499 7.499 7.336 0.163 RESID 98 (R): N 123.817 123.817 123.410 0.407 RESID 98 (R): HA 3.964 3.964 4.218 -0.254 RESID 98 (R): C 172.199 172.199 173.654 -1.455 RESID 98 (R): CA 53.959 53.959 55.009 -1.050 RESID 98 (R): CB 30.040 30.040 30.187 -0.147 RESID 98 (R): H 10.810 10.810 8.596 2.214 RESID 99 (A): N 115.496 115.496 120.731 -5.235 RESID 99 (A): HA 5.074 5.074 3.657 1.417 RESID 99 (A): C 175.740 175.740 174.669 1.071 RESID 99 (A): CA 51.586 51.586 51.207 0.379 RESID 99 (A): CB 23.780 23.780 20.832 2.948 RESID 99 (A): H 6.200 6.200 7.334 -1.134 RESID 100 (W): N 120.396 120.396 120.962 -0.566 RESID 100 (W): HA 4.999 4.999 5.167 -0.168 RESID 100 (W): C 174.358 174.358 175.309 -0.951 RESID 100 (W): CA 57.385 57.385 55.638 1.747 RESID 100 (W): CB 33.071 33.071 32.901 0.170 RESID 100 (W): H 9.944 9.944 8.529 1.415 RESID 101 (S): N 121.404 121.404 114.421 6.983 RESID 101 (S): HA 3.720 3.720 4.945 -1.225 RESID 101 (S): C 175.653 175.653 175.340 0.313 RESID 101 (S): CA 57.319 57.319 56.805 0.514 RESID 101 (S): CB 62.913 62.913 65.860 -2.947 RESID 101 (S): H 8.584 8.584 8.585 -0.001 RESID 102 (W): N 121.358 121.358 123.756 -2.398 RESID 102 (W): HA 4.569 4.569 4.492 0.077 RESID 102 (W): C 178.891 178.891 177.949 0.942 RESID 102 (W): CA 61.207 61.207 60.799 0.408 RESID 102 (W): CB 28.854 28.854 29.450 -0.596 RESID 102 (W): H 8.796 8.796 9.019 -0.223 RESID 103 (E): N 119.671 119.671 118.680 0.991 RESID 103 (E): HA 4.052 4.052 4.152 -0.100 RESID 103 (E): C 177.747 177.747 178.718 -0.971 RESID 103 (E): CA 59.691 59.691 59.166 0.525 RESID 103 (E): CB 29.645 29.645 28.703 0.942 RESID 103 (E): H 8.363 8.363 8.998 -0.635 RESID 104 (F): N 121.862 121.862 120.234 1.628 RESID 104 (F): HA 4.203 4.203 4.506 -0.303 RESID 104 (F): C 177.855 177.855 176.521 1.334 RESID 104 (F): CA 61.338 61.338 59.618 1.720 RESID 104 (F): CB 39.199 39.199 39.874 -0.675 RESID 104 (F): H 8.178 8.178 7.984 0.194 RESID 105 (I): N 120.351 120.351 120.761 -0.410 RESID 105 (I): HA 3.049 3.049 3.272 -0.223 RESID 105 (I): C 177.272 177.272 177.716 -0.444 RESID 105 (I): CA 65.557 65.557 64.923 0.634 RESID 105 (I): CB 37.947 37.947 37.703 0.244 RESID 105 (I): H 8.084 8.084 7.253 0.831 RESID 106 (K): N 117.443 117.443 118.555 -1.112 RESID 106 (K): HA 3.891 3.891 3.953 -0.062 RESID 106 (K): C 179.863 179.863 178.801 1.062 RESID 106 (K): CA 60.218 60.218 59.582 0.636 RESID 106 (K): CB 31.951 31.951 32.209 -0.258 RESID 106 (K): H 8.928 8.928 8.174 0.754 RESID 107 (N): N 119.372 119.372 116.904 2.468 RESID 107 (N): HA 4.476 4.476 4.437 0.039 RESID 107 (N): C 177.769 177.769 177.345 0.424 RESID 107 (N): CA 56.067 56.067 55.813 0.254 RESID 107 (N): CB 37.947 37.947 38.374 -0.427 RESID 107 (N): H 8.303 8.303 7.827 0.476 RESID 108 (R): N 121.312 121.312 119.060 2.252 RESID 108 (R): HA 3.883 3.883 3.973 -0.090 RESID 108 (R): C 178.567 178.567 178.755 -0.188 RESID 108 (R): CA 58.439 58.439 57.946 0.493 RESID 108 (R): CB 29.381 29.381 29.505 -0.124 RESID 108 (R): H 7.851 7.851 7.262 0.589 RESID 109 (L): N 117.390 117.390 119.400 -2.010 RESID 109 (L): HA 3.893 3.893 4.018 -0.125 RESID 109 (L): C 178.870 178.870 177.367 1.503 RESID 109 (L): CA 57.385 57.385 57.197 0.188 RESID 109 (L): CB 41.439 41.439 40.947 0.492 RESID 109 (L): H 7.625 7.625 7.442 0.183 RESID 110 (K): N 118.093 118.093 116.179 1.914 RESID 110 (K): HA 4.097 4.097 4.029 0.068 RESID 110 (K): C 178.913 178.913 179.689 -0.776 RESID 110 (K): CA 58.505 58.505 58.389 0.116 RESID 110 (K): CB 32.412 32.412 31.704 0.708 RESID 110 (K): H 7.481 7.481 7.282 0.199 RESID 111 (E): N 118.819 118.819 118.872 -0.053 RESID 111 (E): HA 4.073 4.073 4.085 -0.012 RESID 111 (E): C 177.510 177.510 177.260 0.250 RESID 111 (E): CA 57.846 57.846 59.117 -1.271 RESID 111 (E): CB 29.842 29.842 29.900 -0.058 RESID 111 (E): H 7.855 7.855 7.881 -0.026 RESID 112 (L): N 118.312 118.312 113.183 5.129 RESID 112 (L): HA 4.240 4.240 4.672 -0.432 RESID 112 (L): C 176.733 176.733 176.845 -0.112 RESID 112 (L): CA 55.210 55.210 53.907 1.302 RESID 112 (L): CB 42.362 42.362 41.067 1.295 RESID 112 (L): H 7.614 7.614 7.303 0.311 RESID 113 (N): HA 4.618 4.618 4.499 0.119 RESID 113 (N): C 173.883 173.883 174.907 -1.024 RESID 113 (N): CA 53.563 53.563 55.471 -1.907 RESID 113 (N): CB 38.145 38.145 39.090 -0.945 N HA C CA CB H RESID 33 (K): -2.269 -0.222 0.979 -0.309 -0.250 -0.256 RESID 34 (E): -1.000 -0.138 1.182 -0.083 -0.969 -0.203 RESID 35 (E): 1.725 -0.221 ----- -0.105 -0.953 -0.246 RESID 36 (K): -1.393 -0.240 -0.065 1.066 1.363 -0.080 RESID 37 (K): ----- 0.346 -0.683 -0.678 -0.216 ----- RESID 38 (V): 5.346 0.388 -0.226 0.768 0.662 -0.119 RESID 39 (R): -0.971 0.412 -0.990 -0.974 2.264 0.325 RESID 40 (E): -2.081 0.227 1.869 0.584 0.272 -0.284 RESID 41 (L): -0.415 -0.131 2.093 2.600 0.982 -0.474 RESID 42 (T): -3.654 -0.224 -0.327 0.890 -0.936 1.151 RESID 43 (P): ----- 0.046 1.339 0.646 -0.345 ----- RESID 44 (Q): -1.924 -0.125 1.094 0.711 0.164 -0.473 RESID 45 (E): 1.723 -0.286 -0.032 0.457 1.197 -0.405 RESID 46 (L): 0.019 -0.147 0.354 0.322 -1.135 0.790 RESID 47 (E): -0.426 -0.059 -0.086 -0.649 -0.152 -0.259 RESID 48 (L): 2.969 -0.206 -0.317 0.632 0.196 0.267 RESID 49 (F): -1.889 -0.538 -0.486 1.171 -0.090 0.545 RESID 50 (K): -3.311 -0.488 -0.386 0.857 0.722 0.052 RESID 51 (R): -1.298 -0.043 1.497 0.413 0.569 -0.190 RESID 52 (A): -0.358 -0.494 -0.649 0.534 1.570 1.255 RESID 53 (M): -4.041 0.190 -0.785 -1.427 -0.779 -0.439 RESID 54 (G): 1.172 ----- 0.458 1.283 ----- -0.110 RESID 55 (I): -0.099 0.660 0.106 0.332 -0.990 0.750 RESID 56 (T): 3.106 0.327 -0.474 0.413 1.058 1.874 RESID 58 (H): ----- 0.033 1.143 0.586 1.013 ----- RESID 59 (N): -1.811 0.015 2.749 -0.665 -0.170 -0.793 RESID 60 (Y): -0.406 -0.548 0.114 1.243 0.359 0.369 RESID 61 (W): -0.732 0.191 0.715 -1.585 -1.347 0.020 RESID 62 (Q): 4.285 -0.135 1.193 -0.391 0.091 -0.620 RESID 63 (W): 0.370 -0.321 0.723 0.730 0.091 -0.124 RESID 64 (A): 4.253 -1.345 0.447 1.316 -0.711 1.072 RESID 65 (S): -1.476 -0.039 0.675 0.018 -0.735 -0.318 RESID 66 (R): 1.984 -0.228 -1.281 0.523 1.096 -0.040 RESID 67 (T): -6.876 0.189 -0.951 -0.851 0.787 -0.270 RESID 68 (N): -0.064 0.049 0.002 -0.530 -0.680 0.025 RESID 69 (N): -1.416 -0.613 -0.591 -0.983 -0.872 0.474 RESID 70 (F): 1.868 -0.703 0.168 0.820 -1.690 -0.123 RESID 71 (K): 2.565 0.048 0.248 -0.127 -2.052 0.433 RESID 72 (L): -2.611 0.696 0.739 -1.132 0.417 -0.294 RESID 73 (L): 3.648 0.110 -0.919 -1.570 0.318 0.909 RESID 74 (T): -6.064 0.723 -1.757 -3.076 1.365 0.615 RESID 75 (D): -1.840 0.642 1.904 -1.019 -0.331 -0.540 RESID 76 (G): -2.007 ----- -1.089 -1.029 ----- 0.472 RESID 77 (E): 4.864 0.066 1.496 4.263 -0.543 1.419 RESID 78 (W): 6.011 0.016 -0.326 2.797 2.735 1.875 RESID 79 (V): 5.159 1.253 -0.103 -0.969 2.631 1.537 RESID 80 (W): -0.031 1.195 -1.029 2.460 1.990 2.043 RESID 81 (V): 0.388 0.079 -0.302 0.645 -0.180 0.217 RESID 82 (E): 0.919 0.086 -1.269 1.652 0.759 0.577 RESID 83 (G): 2.494 ----- 1.625 -0.079 ----- -0.110 RESID 84 (Y): 0.101 -0.163 -0.995 2.406 -0.289 0.597 RESID 85 (E): -0.880 -0.838 0.464 0.114 -1.611 1.160 RESID 86 (E): 0.519 -0.210 -0.413 0.296 -0.122 -0.088 RESID 87 (H): 1.714 -0.523 1.310 1.604 2.970 -0.003 RESID 88 (I): 0.559 -2.047 1.180 3.245 -0.326 -0.249 RESID 89 (G): ----- ----- -0.697 0.241 ----- ----- RESID 90 (K): -2.423 0.043 -0.381 -0.715 0.848 -1.278 RESID 91 (Q): ----- -0.097 0.348 -0.074 -0.017 ----- RESID 92 (L): 3.262 0.092 -1.577 0.086 1.130 0.146 RESID 93 (P): ----- -0.100 ----- ----- -0.854 ----- RESID 95 (N): ----- 0.054 -0.347 -0.446 -0.616 ----- RESID 96 (Q): -1.744 0.021 1.349 1.151 3.433 -0.382 RESID 97 (A): -1.048 -0.465 1.726 1.500 -0.115 0.163 RESID 98 (R): 0.407 -0.254 -1.455 -1.050 -0.147 2.214 RESID 99 (A): -5.235 1.417 1.071 0.379 2.948 -1.134 RESID 100 (W): -0.566 -0.168 -0.951 1.747 0.170 1.415 RESID 101 (S): 6.983 -1.225 0.313 0.514 -2.947 -0.001 RESID 102 (W): -2.398 0.077 0.942 0.408 -0.596 -0.223 RESID 103 (E): 0.991 -0.100 -0.971 0.525 0.942 -0.635 RESID 104 (F): 1.628 -0.303 1.334 1.720 -0.675 0.194 RESID 105 (I): -0.410 -0.223 -0.444 0.634 0.244 0.831 RESID 106 (K): -1.112 -0.062 1.062 0.636 -0.258 0.754 RESID 107 (N): 2.468 0.039 0.424 0.254 -0.427 0.476 RESID 108 (R): 2.252 -0.090 -0.188 0.493 -0.124 0.589 RESID 109 (L): -2.010 -0.125 1.503 0.188 0.492 0.183 RESID 110 (K): 1.914 0.068 -0.776 0.116 0.708 0.199 RESID 111 (E): -0.053 -0.012 0.250 -1.271 -0.058 -0.026 RESID 112 (L): 5.129 -0.432 -0.112 1.302 1.295 0.311 RESID 113 (N): ----- 0.119 -1.024 -1.907 -0.945 ----- DATA CS_STAT_INFO N RMS: 2.737 ppm Count: 72 Average Difference: -0.206 +/- 2.749 ppm DATA CS_STAT_INFO HA RMS: 0.506 ppm Count: 84 Average Difference: 0.030 +/- 0.509 ppm DATA CS_STAT_INFO C RMS: 0.996 ppm Count: 78 Average Difference: -0.167 +/- 0.988 ppm DATA CS_STAT_INFO CA RMS: 1.237 ppm Count: 79 Average Difference: -0.334 +/- 1.198 ppm DATA CS_STAT_INFO CB RMS: 1.177 ppm Count: 76 Average Difference: -0.179 +/- 1.171 ppm DATA CS_STAT_INFO HN RMS: 0.754 ppm Count: 72 Average Difference: -0.250 +/- 0.717 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 32 (E): N 121.770 121.770 125.095 -3.325 RESID 32 (E): HA 4.272 4.272 4.547 -0.275 RESID 32 (E): C 176.387 176.387 175.897 0.490 RESID 32 (E): CA 56.858 56.858 56.061 0.797 RESID 32 (E): CB 30.106 30.106 31.346 -1.240 RESID 32 (E): H 8.340 8.340 8.713 -0.373 RESID 33 (K): N 122.091 122.091 124.566 -2.475 RESID 33 (K): HA 4.345 4.345 4.486 -0.141 RESID 33 (K): C 176.344 176.344 175.542 0.802 RESID 33 (K): CA 56.067 56.067 56.173 -0.106 RESID 33 (K): CB 33.203 33.203 33.033 0.170 RESID 33 (K): H 8.244 8.244 8.622 -0.378 RESID 34 (E): N 122.320 122.320 120.713 1.607 RESID 34 (E): HA 4.339 4.339 4.386 -0.047 RESID 34 (E): C 176.279 176.279 176.497 -0.218 RESID 34 (E): CA 56.133 56.133 56.728 -0.595 RESID 34 (E): CB 30.501 30.501 30.745 -0.244 RESID 34 (E): H 8.355 8.355 7.995 0.360 RESID 35 (E): N 122.961 122.961 122.949 0.012 RESID 35 (E): HA 4.347 4.347 4.321 0.026 RESID 35 (E): CA 56.462 56.462 56.642 -0.179 RESID 35 (E): CB 30.435 30.435 30.145 0.289 RESID 35 (E): H 8.434 8.434 8.633 -0.199 RESID 36 (K): N 123.420 123.420 117.950 5.470 RESID 36 (K): HA 4.397 4.397 4.103 0.294 RESID 36 (K): C 176.107 176.107 176.033 0.074 RESID 36 (K): CA 56.528 56.528 57.044 -0.516 RESID 36 (K): CB 32.873 32.873 29.734 3.139 RESID 36 (K): H 8.439 8.439 8.483 -0.044 RESID 37 (K): HA 4.493 4.493 4.504 -0.011 RESID 37 (K): C 175.632 175.632 175.523 0.109 RESID 37 (K): CA 56.067 56.067 55.480 0.587 RESID 37 (K): CB 33.269 33.269 34.425 -1.156 RESID 38 (V): N 122.379 122.379 116.839 5.540 RESID 38 (V): HA 4.626 4.626 4.683 -0.057 RESID 38 (V): C 175.718 175.718 174.435 1.283 RESID 38 (V): CA 62.459 62.459 60.591 1.868 RESID 38 (V): CB 33.137 33.137 34.943 -1.806 RESID 38 (V): H 8.106 8.106 8.376 -0.270 RESID 39 (R): N 123.328 123.328 122.184 1.144 RESID 39 (R): HA 4.957 4.957 4.605 0.352 RESID 39 (R): C 174.336 174.336 175.862 -1.526 RESID 39 (R): CA 54.090 54.090 54.577 -0.487 RESID 39 (R): CB 33.071 33.071 30.677 2.394 RESID 39 (R): H 9.009 9.009 8.609 0.400 RESID 40 (E): N 118.231 118.231 119.825 -1.594 RESID 40 (E): HA 4.609 4.609 4.309 0.300 RESID 40 (E): C 177.618 177.618 176.430 1.188 RESID 40 (E): CA 56.528 56.528 55.994 0.534 RESID 40 (E): CB 30.633 30.633 30.234 0.399 RESID 40 (E): H 8.379 8.379 8.555 -0.176 RESID 41 (L): N 122.732 122.732 123.289 -0.557 RESID 41 (L): HA 4.504 4.504 4.581 -0.077 RESID 41 (L): C 178.611 178.611 176.402 2.209 RESID 41 (L): CA 56.462 56.462 53.752 2.710 RESID 41 (L): CB 41.509 41.509 39.700 1.809 RESID 41 (L): H 8.146 8.146 8.526 -0.380 RESID 42 (T): N 114.255 114.255 115.875 -1.620 RESID 42 (T): HA 4.666 4.666 4.782 -0.116 RESID 42 (T): C 173.883 173.883 174.127 -0.244 RESID 42 (T): CA 60.086 60.086 59.190 0.896 RESID 42 (T): CB 68.191 68.191 69.066 -0.875 RESID 42 (T): H 9.198 9.198 7.677 1.521 RESID 43 (P): HA 4.284 4.284 4.353 -0.069 RESID 43 (P): C 179.690 179.690 178.505 1.185 RESID 43 (P): CA 65.885 65.885 65.625 0.260 RESID 43 (P): CB 31.556 31.556 31.891 -0.335 RESID 44 (Q): N 116.307 116.307 117.987 -1.680 RESID 44 (Q): HA 4.036 4.036 4.462 -0.426 RESID 44 (Q): C 179.237 179.237 178.053 1.184 RESID 44 (Q): CA 59.559 59.559 58.916 0.643 RESID 44 (Q): CB 27.866 27.866 27.392 0.474 RESID 44 (Q): H 8.256 8.256 8.717 -0.461 RESID 45 (E): N 121.312 121.312 119.503 1.809 RESID 45 (E): HA 3.922 3.922 4.194 -0.272 RESID 45 (E): C 178.827 178.827 179.126 -0.299 RESID 45 (E): CA 59.230 59.230 58.977 0.253 RESID 45 (E): CB 30.567 30.567 29.352 1.216 RESID 45 (E): H 7.883 7.883 8.477 -0.594 RESID 46 (L): N 120.441 120.441 119.415 1.026 RESID 46 (L): HA 4.041 4.041 4.089 -0.048 RESID 46 (L): C 178.567 178.567 178.716 -0.149 RESID 46 (L): CA 57.846 57.846 57.342 0.504 RESID 46 (L): CB 41.044 41.044 41.822 -0.778 RESID 46 (L): H 8.649 8.649 7.802 0.847 RESID 47 (E): N 118.750 118.750 120.389 -1.639 RESID 47 (E): HA 3.926 3.926 3.891 0.035 RESID 47 (E): C 179.129 179.129 179.104 0.025 RESID 47 (E): CA 59.493 59.493 60.132 -0.639 RESID 47 (E): CB 29.052 29.052 29.394 -0.342 RESID 47 (E): H 7.795 7.795 8.052 -0.257 RESID 48 (L): N 119.856 119.856 117.861 1.995 RESID 48 (L): HA 4.003 4.003 4.091 -0.088 RESID 48 (L): C 178.136 178.136 178.294 -0.158 RESID 48 (L): CA 58.373 58.373 58.139 0.234 RESID 48 (L): CB 41.703 41.703 41.547 0.156 RESID 48 (L): H 7.723 7.723 7.559 0.164 RESID 49 (F): N 119.456 119.456 120.927 -1.471 RESID 49 (F): HA 3.539 3.539 4.062 -0.523 RESID 49 (F): C 176.128 176.128 176.728 -0.600 RESID 49 (F): CA 62.590 62.590 61.502 1.088 RESID 49 (F): CB 39.331 39.331 39.682 -0.351 RESID 49 (F): H 8.539 8.539 7.705 0.834 RESID 50 (K): N 116.445 116.445 119.101 -2.656 RESID 50 (K): HA 3.260 3.260 3.882 -0.622 RESID 50 (K): C 178.287 178.287 178.790 -0.503 RESID 50 (K): CA 59.955 59.955 59.519 0.437 RESID 50 (K): CB 32.544 32.544 31.871 0.673 RESID 50 (K): H 8.370 8.370 8.538 -0.168 RESID 51 (R): N 117.793 117.793 119.192 -1.399 RESID 51 (R): HA 3.936 3.936 3.958 -0.022 RESID 51 (R): C 179.237 179.237 177.386 1.851 RESID 51 (R): CA 58.637 58.637 58.818 -0.181 RESID 51 (R): CB 30.304 30.304 30.221 0.083 RESID 51 (R): H 7.827 7.827 8.349 -0.522 RESID 52 (A): N 121.083 121.083 121.841 -0.758 RESID 52 (A): HA 3.553 3.553 4.041 -0.488 RESID 52 (A): C 178.460 178.460 178.740 -0.280 RESID 52 (A): CA 54.815 54.815 53.793 1.022 RESID 52 (A): CB 20.420 20.420 18.463 1.957 RESID 52 (A): H 8.445 8.445 6.975 1.470 RESID 53 (M): N 110.557 110.557 115.152 -4.595 RESID 53 (M): HA 4.064 4.064 3.903 0.161 RESID 53 (M): C 176.430 176.430 176.534 -0.104 RESID 53 (M): CA 53.168 53.168 54.320 -1.152 RESID 53 (M): CB 30.435 30.435 32.212 -1.777 RESID 53 (M): H 7.357 7.357 7.569 -0.212 RESID 54 (G): N 108.400 108.400 106.307 2.093 RESID 54 (G): C 174.595 174.595 174.536 0.059 RESID 54 (G): CA 46.645 46.645 44.886 1.759 RESID 54 (G): H 7.365 7.365 7.407 -0.042 RESID 55 (I): N 120.881 120.881 122.130 -1.249 RESID 55 (I): HA 4.159 4.159 3.764 0.395 RESID 55 (I): C 175.826 175.826 176.382 -0.556 RESID 55 (I): CA 62.459 62.459 60.931 1.528 RESID 55 (I): CB 36.234 36.234 35.329 0.905 RESID 55 (I): H 7.811 7.811 7.864 -0.053 RESID 56 (T): N 124.199 124.199 122.110 2.089 RESID 56 (T): HA 4.931 4.931 4.722 0.209 RESID 56 (T): C 173.451 173.451 174.107 -0.656 RESID 56 (T): CA 59.296 59.296 59.360 -0.064 RESID 56 (T): CB 70.311 70.311 69.072 1.239 RESID 56 (T): H 9.650 9.650 7.831 1.819 RESID 58 (H): HA 4.630 4.630 4.732 -0.102 RESID 58 (H): C 176.776 176.776 175.592 1.184 RESID 58 (H): CA 58.044 58.044 57.862 0.181 RESID 58 (H): CB 30.963 30.963 29.941 1.022 RESID 59 (N): N 115.116 115.116 116.194 -1.078 RESID 59 (N): HA 5.147 5.147 4.519 0.628 RESID 59 (N): C 177.574 177.574 174.732 2.842 RESID 59 (N): CA 52.048 52.048 52.558 -0.510 RESID 59 (N): CB 38.935 38.935 38.571 0.364 RESID 59 (N): H 7.727 7.727 7.668 0.059 RESID 60 (Y): N 121.999 121.999 121.517 0.482 RESID 60 (Y): HA 3.876 3.876 4.284 -0.408 RESID 60 (Y): C 177.143 177.143 176.670 0.473 RESID 60 (Y): CA 63.513 63.513 62.037 1.476 RESID 60 (Y): CB 39.067 39.067 38.927 0.140 RESID 60 (Y): H 7.874 7.874 7.828 0.046 RESID 61 (W): N 117.167 117.167 118.260 -1.093 RESID 61 (W): HA 4.468 4.468 4.412 0.056 RESID 61 (W): C 179.086 179.086 178.090 0.996 RESID 61 (W): CA 59.757 59.757 59.399 0.358 RESID 61 (W): CB 27.866 27.866 28.396 -0.530 RESID 61 (W): H 8.573 8.573 8.141 0.432 RESID 62 (Q): N 122.412 122.412 121.325 1.087 RESID 62 (Q): HA 3.889 3.889 3.709 0.180 RESID 62 (Q): C 179.301 179.301 177.927 1.374 RESID 62 (Q): CA 58.900 58.900 58.668 0.232 RESID 62 (Q): CB 28.063 28.063 27.935 0.128 RESID 62 (Q): H 7.646 7.646 7.009 0.637 RESID 63 (W): N 120.685 120.685 119.972 0.713 RESID 63 (W): HA 3.967 3.967 4.300 -0.333 RESID 63 (W): C 179.323 179.323 178.380 0.943 RESID 63 (W): CA 61.338 61.338 60.173 1.165 RESID 63 (W): CB 29.447 29.447 29.421 0.026 RESID 63 (W): H 7.803 7.803 7.539 0.264 RESID 64 (A): N 126.215 126.215 123.651 2.564 RESID 64 (A): HA 3.140 3.140 3.698 -0.558 RESID 64 (A): C 179.625 179.625 179.526 0.099 RESID 64 (A): CA 55.738 55.738 54.994 0.744 RESID 64 (A): CB 17.587 17.587 17.961 -0.374 RESID 64 (A): H 9.405 9.405 8.503 0.902 RESID 65 (S): N 112.913 112.913 113.522 -0.609 RESID 65 (S): HA 4.293 4.293 4.242 0.051 RESID 65 (S): C 177.359 177.359 176.975 0.384 RESID 65 (S): CA 61.207 61.207 60.873 0.334 RESID 65 (S): CB 62.459 62.459 63.210 -0.751 RESID 65 (S): H 7.708 7.708 7.864 -0.156 RESID 66 (R): N 119.568 119.568 121.269 -1.701 RESID 66 (R): HA 4.026 4.026 4.173 -0.147 RESID 66 (R): C 176.279 176.279 177.189 -0.910 RESID 66 (R): CA 58.241 58.241 57.989 0.253 RESID 66 (R): CB 31.424 31.424 29.815 1.609 RESID 66 (R): H 7.569 7.569 7.368 0.201 RESID 67 (T): N 102.542 102.542 110.967 -8.425 RESID 67 (T): HA 4.628 4.628 4.364 0.264 RESID 67 (T): C 172.933 172.933 173.894 -0.961 RESID 67 (T): CA 59.889 59.889 60.782 -0.893 RESID 67 (T): CB 69.907 69.907 68.156 1.751 RESID 67 (T): H 7.219 7.219 7.776 -0.557 RESID 68 (N): N 119.752 119.752 120.856 -1.104 RESID 68 (N): HA 4.419 4.419 4.276 0.143 RESID 68 (N): C 174.790 174.790 174.615 0.175 RESID 68 (N): CA 53.893 53.893 54.240 -0.347 RESID 68 (N): CB 36.102 36.102 37.195 -1.093 RESID 68 (N): H 7.683 7.683 7.546 0.137 RESID 69 (N): N 112.265 112.265 114.287 -2.022 RESID 69 (N): HA 3.884 3.884 4.384 -0.500 RESID 69 (N): C 174.120 174.120 174.354 -0.234 RESID 69 (N): CA 54.024 54.024 54.870 -0.846 RESID 69 (N): CB 36.366 36.366 37.737 -1.371 RESID 69 (N): H 9.491 9.491 8.791 0.700 RESID 70 (F): N 113.274 113.274 110.723 2.551 RESID 70 (F): HA 3.230 3.230 3.975 -0.745 RESID 70 (F): C 174.747 174.747 176.019 -1.272 RESID 70 (F): CA 60.021 60.021 59.159 0.862 RESID 70 (F): CB 35.114 35.114 36.720 -1.606 RESID 70 (F): H 7.639 7.639 7.423 0.216 RESID 71 (K): N 125.023 125.023 120.257 4.766 RESID 71 (K): HA 4.611 4.611 4.341 0.270 RESID 71 (K): C 174.401 174.401 174.938 -0.537 RESID 71 (K): CA 55.079 55.079 55.266 -0.187 RESID 71 (K): CB 29.974 29.974 30.530 -0.556 RESID 71 (K): H 8.106 8.106 7.735 0.371 RESID 72 (L): N 121.587 121.587 120.951 0.636 RESID 72 (L): HA 5.015 5.015 4.051 0.964 RESID 72 (L): C 176.107 176.107 176.040 0.067 RESID 72 (L): CA 52.707 52.707 54.026 -1.319 RESID 72 (L): CB 45.195 45.195 42.117 3.078 RESID 72 (L): H 7.281 7.281 7.263 0.018 RESID 73 (L): N 123.878 123.878 121.826 2.052 RESID 73 (L): HA 4.683 4.683 4.574 0.110 RESID 73 (L): C 174.574 174.574 175.665 -1.091 RESID 73 (L): CA 52.707 52.707 53.678 -0.971 RESID 73 (L): CB 45.459 45.459 44.600 0.859 RESID 73 (L): H 8.790 8.790 7.841 0.949 RESID 74 (T): N 108.774 108.774 114.437 -5.663 RESID 74 (T): HA 5.283 5.283 4.569 0.714 RESID 74 (T): C 170.710 170.710 172.597 -1.887 RESID 74 (T): CA 58.769 58.769 61.951 -3.182 RESID 74 (T): CB 72.079 72.079 70.825 1.254 RESID 74 (T): H 8.798 8.798 8.326 0.472 RESID 75 (D): N 123.878 123.878 125.402 -1.524 RESID 75 (D): HA 5.542 5.542 4.954 0.588 RESID 75 (D): C 178.330 178.330 176.349 1.981 RESID 75 (D): CA 52.707 52.707 53.724 -1.016 RESID 75 (D): CB 42.297 42.297 42.346 -0.049 RESID 75 (D): H 8.368 8.368 8.756 -0.388 RESID 76 (G): N 109.407 109.407 111.442 -2.035 RESID 76 (G): C 173.430 173.430 174.594 -1.164 RESID 76 (G): CA 45.393 45.393 46.389 -0.995 RESID 76 (G): H 9.217 9.217 8.761 0.456 RESID 77 (E): N 122.228 122.228 117.423 4.805 RESID 77 (E): HA 4.896 4.896 4.843 0.053 RESID 77 (E): C 176.668 176.668 175.212 1.456 RESID 77 (E): CA 58.505 58.505 54.251 4.254 RESID 77 (E): CB 32.610 32.610 33.078 -0.468 RESID 77 (E): H 9.393 9.393 8.010 1.383 RESID 78 (W): N 124.818 124.818 119.281 5.537 RESID 78 (W): HA 5.032 5.032 4.818 0.214 RESID 78 (W): C 175.545 175.545 175.729 -0.184 RESID 78 (W): CA 57.714 57.714 55.273 2.441 RESID 78 (W): CB 32.544 32.544 29.728 2.816 RESID 78 (W): H 10.541 10.541 8.704 1.837 RESID 79 (V): N 125.756 125.756 120.314 5.442 RESID 79 (V): HA 5.248 5.248 4.094 1.154 RESID 79 (V): C 174.747 174.747 174.967 -0.220 RESID 79 (V): CA 60.765 60.765 61.810 -1.045 RESID 79 (V): CB 34.455 34.455 31.902 2.553 RESID 79 (V): H 9.838 9.838 8.384 1.454 RESID 80 (W): N 124.199 124.199 124.550 -0.351 RESID 80 (W): HA 5.679 5.679 4.641 1.038 RESID 80 (W): C 173.235 173.235 174.314 -1.079 RESID 80 (W): CA 57.055 57.055 54.642 2.413 RESID 80 (W): CB 32.478 32.478 30.683 1.795 RESID 80 (W): H 9.172 9.172 7.228 1.944 RESID 81 (V): N 120.547 120.547 120.159 0.388 RESID 81 (V): HA 4.208 4.208 4.157 0.051 RESID 81 (V): C 176.107 176.107 176.193 -0.086 RESID 81 (V): CA 61.536 61.536 61.079 0.457 RESID 81 (V): CB 32.544 32.544 33.575 -1.031 RESID 81 (V): H 8.228 8.228 7.956 0.272 RESID 82 (E): N 129.330 129.330 128.785 0.545 RESID 82 (E): HA 4.071 4.071 4.156 -0.085 RESID 82 (E): C 176.128 176.128 177.492 -1.364 RESID 82 (E): CA 59.559 59.559 58.216 1.343 RESID 82 (E): CB 30.304 30.304 29.849 0.455 RESID 82 (E): H 8.592 8.592 8.761 -0.169 RESID 83 (G): N 115.738 115.738 113.479 2.259 RESID 83 (G): C 176.236 176.236 174.898 1.338 RESID 83 (G): CA 45.195 45.195 45.377 -0.182 RESID 83 (G): H 9.123 9.123 8.972 0.151 RESID 84 (Y): N 120.121 120.121 121.074 -0.953 RESID 84 (Y): HA 4.389 4.389 4.445 -0.056 RESID 84 (Y): C 175.329 175.329 175.382 -0.053 RESID 84 (Y): CA 58.241 58.241 56.209 2.032 RESID 84 (Y): CB 36.234 36.234 37.270 -1.036 RESID 84 (Y): H 8.829 8.829 7.992 0.837 RESID 85 (E): N 121.404 121.404 119.330 2.074 RESID 85 (E): HA 2.983 2.983 3.893 -0.910 RESID 85 (E): C 178.848 178.848 178.060 0.788 RESID 85 (E): CA 60.416 60.416 58.700 1.716 RESID 85 (E): CB 27.536 27.536 28.866 -1.330 RESID 85 (E): H 9.141 9.141 8.481 0.660 RESID 86 (E): N 118.114 118.114 119.466 -1.352 RESID 86 (E): HA 3.927 3.927 4.179 -0.252 RESID 86 (E): C 176.776 176.776 177.973 -1.197 RESID 86 (E): CA 57.978 57.978 58.292 -0.314 RESID 86 (E): CB 29.249 29.249 28.987 0.262 RESID 86 (E): H 8.604 8.604 8.528 0.076 RESID 87 (H): N 117.252 117.252 115.638 1.614 RESID 87 (H): HA 4.125 4.125 4.441 -0.316 RESID 87 (H): C 176.517 176.517 175.130 1.387 RESID 87 (H): CA 56.924 56.924 57.525 -0.601 RESID 87 (H): CB 32.742 32.742 29.881 2.861 RESID 87 (H): H 8.084 8.084 7.861 0.223 RESID 88 (I): N 120.900 120.900 119.891 1.009 RESID 88 (I): HA 2.302 2.302 4.026 -1.724 RESID 88 (I): C 176.560 176.560 176.509 0.051 RESID 88 (I): CA 64.040 64.040 63.093 0.947 RESID 88 (I): CB 37.222 37.222 37.122 0.100 RESID 88 (I): H 7.186 7.186 7.116 0.070 RESID 89 (G): C 173.646 173.646 173.933 -0.287 RESID 89 (G): CA 45.261 45.261 44.785 0.476 RESID 90 (K): N 119.499 119.499 121.403 -1.904 RESID 90 (K): HA 4.373 4.373 4.587 -0.214 RESID 90 (K): C 175.567 175.567 175.882 -0.315 RESID 90 (K): CA 54.815 54.815 55.017 -0.202 RESID 90 (K): CB 33.730 33.730 33.756 -0.026 RESID 90 (K): H 7.124 7.124 7.823 -0.699 RESID 91 (Q): HA 4.465 4.465 4.554 -0.089 RESID 91 (Q): C 174.876 174.876 175.341 -0.465 RESID 91 (Q): CA 55.210 55.210 55.326 -0.116 RESID 91 (Q): CB 27.997 27.997 27.700 0.297 RESID 92 (L): N 126.490 126.490 122.192 4.298 RESID 92 (L): HA 4.649 4.649 4.917 -0.268 RESID 92 (L): C 174.315 174.315 175.763 -1.448 RESID 92 (L): CA 52.443 52.443 50.913 1.530 RESID 92 (L): CB 43.087 43.087 41.653 1.434 RESID 92 (L): H 8.003 8.003 8.137 -0.134 RESID 93 (P): HA 4.343 4.343 4.446 -0.103 RESID 93 (P): CB 31.556 31.556 30.068 1.488 RESID 95 (N): HA 4.501 4.501 4.566 -0.065 RESID 95 (N): C 175.480 175.480 175.968 -0.488 RESID 95 (N): CA 54.749 54.749 55.163 -0.413 RESID 95 (N): CB 37.156 37.156 38.822 -1.666 RESID 96 (Q): N 117.102 117.102 118.404 -1.302 RESID 96 (Q): HA 4.358 4.358 4.414 -0.056 RESID 96 (Q): C 175.891 175.891 174.301 1.590 RESID 96 (Q): CA 55.738 55.738 54.800 0.938 RESID 96 (Q): CB 31.819 31.819 29.247 2.572 RESID 96 (Q): H 7.712 7.712 8.217 -0.505 RESID 97 (A): N 121.724 121.724 122.685 -0.961 RESID 97 (A): HA 3.979 3.979 4.203 -0.224 RESID 97 (A): C 178.481 178.481 177.273 1.208 RESID 97 (A): CA 53.563 53.563 53.276 0.287 RESID 97 (A): CB 19.827 19.827 19.029 0.798 RESID 97 (A): H 7.499 7.499 7.493 0.006 RESID 98 (R): N 123.817 123.817 123.333 0.484 RESID 98 (R): HA 3.964 3.964 4.005 -0.041 RESID 98 (R): C 172.199 172.199 173.844 -1.645 RESID 98 (R): CA 53.959 53.959 55.123 -1.163 RESID 98 (R): CB 30.040 30.040 30.228 -0.188 RESID 98 (R): H 10.810 10.810 8.351 2.459 RESID 99 (A): N 115.496 115.496 119.384 -3.888 RESID 99 (A): HA 5.074 5.074 3.659 1.415 RESID 99 (A): C 175.740 175.740 174.741 0.999 RESID 99 (A): CA 51.586 51.586 50.673 0.913 RESID 99 (A): CB 23.780 23.780 20.923 2.857 RESID 99 (A): H 6.200 6.200 7.108 -0.908 RESID 100 (W): N 120.396 120.396 119.417 0.979 RESID 100 (W): HA 4.999 4.999 5.109 -0.110 RESID 100 (W): C 174.358 174.358 175.269 -0.911 RESID 100 (W): CA 57.385 57.385 56.548 0.837 RESID 100 (W): CB 33.071 33.071 33.117 -0.046 RESID 100 (W): H 9.944 9.944 9.035 0.909 RESID 101 (S): N 121.404 121.404 115.166 6.238 RESID 101 (S): HA 3.720 3.720 4.934 -1.214 RESID 101 (S): C 175.653 175.653 175.921 -0.268 RESID 101 (S): CA 57.319 57.319 57.370 -0.051 RESID 101 (S): CB 62.913 62.913 64.867 -1.954 RESID 101 (S): H 8.584 8.584 8.828 -0.244 RESID 102 (W): N 121.358 121.358 124.339 -2.981 RESID 102 (W): HA 4.569 4.569 4.449 0.120 RESID 102 (W): C 178.891 178.891 178.264 0.627 RESID 102 (W): CA 61.207 61.207 61.677 -0.470 RESID 102 (W): CB 28.854 28.854 29.621 -0.767 RESID 102 (W): H 8.796 8.796 9.156 -0.360 RESID 103 (E): N 119.671 119.671 119.012 0.659 RESID 103 (E): HA 4.052 4.052 4.221 -0.169 RESID 103 (E): C 177.747 177.747 178.797 -1.050 RESID 103 (E): CA 59.691 59.691 59.321 0.371 RESID 103 (E): CB 29.645 29.645 29.148 0.497 RESID 103 (E): H 8.363 8.363 8.716 -0.353 RESID 104 (F): N 121.862 121.862 120.448 1.414 RESID 104 (F): HA 4.203 4.203 4.466 -0.263 RESID 104 (F): C 177.855 177.855 176.938 0.917 RESID 104 (F): CA 61.338 61.338 60.308 1.030 RESID 104 (F): CB 39.199 39.199 39.718 -0.519 RESID 104 (F): H 8.178 8.178 8.191 -0.013 RESID 105 (I): N 120.351 120.351 121.123 -0.772 RESID 105 (I): HA 3.049 3.049 3.271 -0.222 RESID 105 (I): C 177.272 177.272 177.963 -0.691 RESID 105 (I): CA 65.557 65.557 65.385 0.172 RESID 105 (I): CB 37.947 37.947 37.459 0.488 RESID 105 (I): H 8.084 8.084 7.899 0.185 RESID 106 (K): N 117.443 117.443 118.332 -0.889 RESID 106 (K): HA 3.891 3.891 3.943 -0.052 RESID 106 (K): C 179.863 179.863 178.288 1.575 RESID 106 (K): CA 60.218 60.218 59.760 0.458 RESID 106 (K): CB 31.951 31.951 32.143 -0.192 RESID 106 (K): H 8.928 8.928 7.715 1.213 RESID 107 (N): N 119.372 119.372 117.920 1.452 RESID 107 (N): HA 4.476 4.476 4.328 0.148 RESID 107 (N): C 177.769 177.769 177.633 0.136 RESID 107 (N): CA 56.067 56.067 56.088 -0.021 RESID 107 (N): CB 37.947 37.947 38.585 -0.638 RESID 107 (N): H 8.303 8.303 7.653 0.650 RESID 108 (R): N 121.312 121.312 119.551 1.761 RESID 108 (R): HA 3.883 3.883 3.897 -0.014 RESID 108 (R): C 178.567 178.567 178.523 0.044 RESID 108 (R): CA 58.439 58.439 57.877 0.562 RESID 108 (R): CB 29.381 29.381 29.586 -0.205 RESID 108 (R): H 7.851 7.851 7.606 0.245 RESID 109 (L): N 117.390 117.390 119.995 -2.605 RESID 109 (L): HA 3.893 3.893 3.861 0.032 RESID 109 (L): C 178.870 178.870 178.884 -0.014 RESID 109 (L): CA 57.385 57.385 58.039 -0.654 RESID 109 (L): CB 41.439 41.439 41.760 -0.321 RESID 109 (L): H 7.625 7.625 7.412 0.213 RESID 110 (K): N 118.093 118.093 117.279 0.814 RESID 110 (K): HA 4.097 4.097 3.885 0.212 RESID 110 (K): C 178.913 178.913 179.151 -0.238 RESID 110 (K): CA 58.505 58.505 59.252 -0.747 RESID 110 (K): CB 32.412 32.412 31.342 1.070 RESID 110 (K): H 7.481 7.481 8.186 -0.705 RESID 111 (E): N 118.819 118.819 120.478 -1.659 RESID 111 (E): HA 4.073 4.073 4.110 -0.037 RESID 111 (E): C 177.510 177.510 177.681 -0.171 RESID 111 (E): CA 57.846 57.846 58.959 -1.113 RESID 111 (E): CB 29.842 29.842 29.803 0.039 RESID 111 (E): H 7.855 7.855 7.628 0.227 RESID 112 (L): N 118.312 118.312 114.695 3.617 RESID 112 (L): HA 4.240 4.240 4.710 -0.470 RESID 112 (L): C 176.733 176.733 175.870 0.863 RESID 112 (L): CA 55.210 55.210 53.219 1.991 RESID 112 (L): CB 42.362 42.362 41.333 1.030 RESID 112 (L): H 7.614 7.614 7.489 0.125 RESID 113 (N): HA 4.618 4.618 4.379 0.239 RESID 113 (N): C 173.883 173.883 174.832 -0.949 RESID 113 (N): CA 53.563 53.563 53.679 -0.116 RESID 113 (N): CB 38.145 38.145 39.020 -0.875 N HA C CA CB H RESID 33 (K): -2.475 -0.141 0.802 -0.106 0.170 -0.378 RESID 34 (E): 1.607 -0.047 -0.218 -0.595 -0.244 0.360 RESID 35 (E): 0.012 0.026 ----- -0.179 0.289 -0.199 RESID 36 (K): 5.470 0.294 0.074 -0.516 3.139 -0.044 RESID 37 (K): ----- -0.011 0.109 0.587 -1.156 ----- RESID 38 (V): 5.540 -0.057 1.283 1.868 -1.806 -0.270 RESID 39 (R): 1.144 0.352 -1.526 -0.487 2.394 0.400 RESID 40 (E): -1.594 0.300 1.188 0.534 0.399 -0.176 RESID 41 (L): -0.557 -0.077 2.209 2.710 1.809 -0.380 RESID 42 (T): -1.620 -0.116 -0.244 0.896 -0.875 1.521 RESID 43 (P): ----- -0.069 1.185 0.260 -0.335 ----- RESID 44 (Q): -1.680 -0.426 1.184 0.643 0.474 -0.461 RESID 45 (E): 1.809 -0.272 -0.299 0.253 1.216 -0.594 RESID 46 (L): 1.026 -0.048 -0.149 0.504 -0.778 0.847 RESID 47 (E): -1.639 0.035 0.025 -0.639 -0.342 -0.257 RESID 48 (L): 1.995 -0.088 -0.158 0.234 0.156 0.164 RESID 49 (F): -1.471 -0.523 -0.600 1.088 -0.351 0.834 RESID 50 (K): -2.656 -0.622 -0.503 0.437 0.673 -0.168 RESID 51 (R): -1.399 -0.022 1.851 -0.181 0.083 -0.522 RESID 52 (A): -0.758 -0.488 -0.280 1.022 1.957 1.470 RESID 53 (M): -4.595 0.161 -0.104 -1.152 -1.777 -0.212 RESID 54 (G): 2.093 ----- 0.059 1.759 ----- -0.042 RESID 55 (I): -1.249 0.395 -0.556 1.528 0.905 -0.053 RESID 56 (T): 2.089 0.209 -0.656 -0.064 1.239 1.819 RESID 58 (H): ----- -0.102 1.184 0.181 1.022 ----- RESID 59 (N): -1.078 0.628 2.842 -0.510 0.364 0.059 RESID 60 (Y): 0.482 -0.408 0.473 1.476 0.140 0.046 RESID 61 (W): -1.093 0.056 0.996 0.358 -0.530 0.432 RESID 62 (Q): 1.087 0.180 1.374 0.232 0.128 0.637 RESID 63 (W): 0.713 -0.333 0.943 1.165 0.026 0.264 RESID 64 (A): 2.564 -0.558 0.099 0.744 -0.374 0.902 RESID 65 (S): -0.609 0.051 0.384 0.334 -0.751 -0.156 RESID 66 (R): -1.701 -0.147 -0.910 0.253 1.609 0.201 RESID 67 (T): -8.425 0.264 -0.961 -0.893 1.751 -0.557 RESID 68 (N): -1.104 0.143 0.175 -0.347 -1.093 0.137 RESID 69 (N): -2.022 -0.500 -0.234 -0.846 -1.371 0.700 RESID 70 (F): 2.551 -0.745 -1.272 0.862 -1.606 0.216 RESID 71 (K): 4.766 0.270 -0.537 -0.187 -0.556 0.371 RESID 72 (L): 0.636 0.964 0.067 -1.319 3.078 0.018 RESID 73 (L): 2.052 0.110 -1.091 -0.971 0.859 0.949 RESID 74 (T): -5.663 0.714 -1.887 -3.182 1.254 0.472 RESID 75 (D): -1.524 0.588 1.981 -1.016 -0.049 -0.388 RESID 76 (G): -2.035 ----- -1.164 -0.995 ----- 0.456 RESID 77 (E): 4.805 0.053 1.456 4.254 -0.468 1.383 RESID 78 (W): 5.537 0.214 -0.184 2.441 2.816 1.837 RESID 79 (V): 5.442 1.154 -0.220 -1.045 2.553 1.454 RESID 80 (W): -0.351 1.038 -1.079 2.413 1.795 1.944 RESID 81 (V): 0.388 0.051 -0.086 0.457 -1.031 0.272 RESID 82 (E): 0.545 -0.085 -1.364 1.343 0.455 -0.169 RESID 83 (G): 2.259 ----- 1.338 -0.182 ----- 0.151 RESID 84 (Y): -0.953 -0.056 -0.053 2.032 -1.036 0.837 RESID 85 (E): 2.074 -0.910 0.788 1.716 -1.330 0.660 RESID 86 (E): -1.352 -0.252 -1.197 -0.314 0.262 0.076 RESID 87 (H): 1.614 -0.316 1.387 -0.601 2.861 0.223 RESID 88 (I): 1.009 -1.724 0.051 0.947 0.100 0.070 RESID 89 (G): ----- ----- -0.287 0.476 ----- ----- RESID 90 (K): -1.904 -0.214 -0.315 -0.202 -0.026 -0.699 RESID 91 (Q): ----- -0.089 -0.465 -0.116 0.297 ----- RESID 92 (L): 4.298 -0.268 -1.448 1.530 1.434 -0.134 RESID 93 (P): ----- -0.103 ----- ----- 1.488 ----- RESID 95 (N): ----- -0.065 -0.488 -0.413 -1.666 ----- RESID 96 (Q): -1.302 -0.056 1.590 0.938 2.572 -0.505 RESID 97 (A): -0.961 -0.224 1.208 0.287 0.798 0.006 RESID 98 (R): 0.484 -0.041 -1.645 -1.163 -0.188 2.459 RESID 99 (A): -3.888 1.415 0.999 0.913 2.857 -0.908 RESID 100 (W): 0.979 -0.110 -0.911 0.837 -0.046 0.909 RESID 101 (S): 6.238 -1.214 -0.268 -0.051 -1.954 -0.244 RESID 102 (W): -2.981 0.120 0.627 -0.470 -0.767 -0.360 RESID 103 (E): 0.659 -0.169 -1.050 0.371 0.497 -0.353 RESID 104 (F): 1.414 -0.263 0.917 1.030 -0.519 -0.013 RESID 105 (I): -0.772 -0.222 -0.691 0.172 0.488 0.185 RESID 106 (K): -0.889 -0.052 1.575 0.458 -0.192 1.213 RESID 107 (N): 1.452 0.148 0.136 -0.021 -0.638 0.650 RESID 108 (R): 1.761 -0.014 0.044 0.562 -0.205 0.245 RESID 109 (L): -2.605 0.032 -0.014 -0.654 -0.321 0.213 RESID 110 (K): 0.814 0.212 -0.238 -0.747 1.070 -0.705 RESID 111 (E): -1.659 -0.037 -0.171 -1.113 0.039 0.227 RESID 112 (L): 3.617 -0.470 0.863 1.991 1.030 0.125 RESID 113 (N): ----- 0.239 -0.949 -0.116 -0.875 ----- DATA CS_STAT_INFO N RMS: 2.707 ppm Count: 72 Average Difference: -0.182 +/- 2.720 ppm DATA CS_STAT_INFO HA RMS: 0.466 ppm Count: 84 Average Difference: 0.004 +/- 0.469 ppm DATA CS_STAT_INFO C RMS: 0.986 ppm Count: 78 Average Difference: -0.096 +/- 0.988 ppm DATA CS_STAT_INFO CA RMS: 1.139 ppm Count: 79 Average Difference: -0.310 +/- 1.103 ppm DATA CS_STAT_INFO CB RMS: 1.286 ppm Count: 76 Average Difference: -0.290 +/- 1.262 ppm DATA CS_STAT_INFO HN RMS: 0.736 ppm Count: 72 Average Difference: -0.265 +/- 0.691 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 32 (E): N 121.770 121.770 122.850 -1.080 RESID 32 (E): HA 4.272 4.272 4.706 -0.434 RESID 32 (E): C 176.387 176.387 175.752 0.635 RESID 32 (E): CA 56.858 56.858 55.833 1.025 RESID 32 (E): CB 30.106 30.106 30.925 -0.819 RESID 32 (E): H 8.340 8.340 8.653 -0.313 RESID 33 (K): N 122.091 122.091 122.967 -0.876 RESID 33 (K): HA 4.345 4.345 4.607 -0.262 RESID 33 (K): C 176.344 176.344 175.788 0.556 RESID 33 (K): CA 56.067 56.067 56.478 -0.411 RESID 33 (K): CB 33.203 33.203 32.910 0.293 RESID 33 (K): H 8.244 8.244 8.707 -0.463 RESID 34 (E): N 122.320 122.320 120.498 1.822 RESID 34 (E): HA 4.339 4.339 4.611 -0.272 RESID 34 (E): C 176.279 176.279 175.436 0.843 RESID 34 (E): CA 56.133 56.133 55.014 1.119 RESID 34 (E): CB 30.501 30.501 30.780 -0.279 RESID 34 (E): H 8.355 8.355 8.064 0.291 RESID 35 (E): N 122.961 122.961 120.765 2.196 RESID 35 (E): HA 4.347 4.347 4.473 -0.126 RESID 35 (E): CA 56.462 56.462 56.074 0.388 RESID 35 (E): CB 30.435 30.435 30.646 -0.211 RESID 35 (E): H 8.434 8.434 8.651 -0.217 RESID 36 (K): N 123.420 123.420 126.904 -3.484 RESID 36 (K): HA 4.397 4.397 4.394 0.003 RESID 36 (K): C 176.107 176.107 176.147 -0.040 RESID 36 (K): CA 56.528 56.528 56.279 0.249 RESID 36 (K): CB 32.873 32.873 31.477 1.397 RESID 36 (K): H 8.439 8.439 8.634 -0.195 RESID 37 (K): HA 4.493 4.493 4.473 0.020 RESID 37 (K): C 175.632 175.632 175.646 -0.014 RESID 37 (K): CA 56.067 56.067 55.491 0.576 RESID 37 (K): CB 33.269 33.269 34.349 -1.080 RESID 38 (V): N 122.379 122.379 117.159 5.220 RESID 38 (V): HA 4.626 4.626 4.407 0.219 RESID 38 (V): C 175.718 175.718 175.942 -0.224 RESID 38 (V): CA 62.459 62.459 60.443 2.016 RESID 38 (V): CB 33.137 33.137 32.962 0.175 RESID 38 (V): H 8.106 8.106 8.270 -0.164 RESID 39 (R): N 123.328 123.328 124.274 -0.946 RESID 39 (R): HA 4.957 4.957 4.710 0.247 RESID 39 (R): C 174.336 174.336 175.724 -1.388 RESID 39 (R): CA 54.090 54.090 55.165 -1.075 RESID 39 (R): CB 33.071 33.071 30.826 2.244 RESID 39 (R): H 9.009 9.009 8.556 0.453 RESID 40 (E): N 118.231 118.231 119.343 -1.112 RESID 40 (E): HA 4.609 4.609 4.253 0.356 RESID 40 (E): C 177.618 177.618 175.994 1.624 RESID 40 (E): CA 56.528 56.528 56.451 0.077 RESID 40 (E): CB 30.633 30.633 30.069 0.564 RESID 40 (E): H 8.379 8.379 8.391 -0.012 RESID 41 (L): N 122.732 122.732 122.053 0.679 RESID 41 (L): HA 4.504 4.504 4.640 -0.136 RESID 41 (L): C 178.611 178.611 176.401 2.210 RESID 41 (L): CA 56.462 56.462 54.158 2.304 RESID 41 (L): CB 41.509 41.509 42.152 -0.643 RESID 41 (L): H 8.146 8.146 8.369 -0.223 RESID 42 (T): N 114.255 114.255 115.073 -0.818 RESID 42 (T): HA 4.666 4.666 4.676 -0.010 RESID 42 (T): C 173.883 173.883 174.496 -0.613 RESID 42 (T): CA 60.086 60.086 58.869 1.217 RESID 42 (T): CB 68.191 68.191 69.157 -0.966 RESID 42 (T): H 9.198 9.198 8.035 1.163 RESID 43 (P): HA 4.284 4.284 4.178 0.106 RESID 43 (P): C 179.690 179.690 178.512 1.178 RESID 43 (P): CA 65.885 65.885 65.235 0.650 RESID 43 (P): CB 31.556 31.556 31.924 -0.368 RESID 44 (Q): N 116.307 116.307 117.336 -1.029 RESID 44 (Q): HA 4.036 4.036 4.400 -0.364 RESID 44 (Q): C 179.237 179.237 177.924 1.313 RESID 44 (Q): CA 59.559 59.559 58.626 0.933 RESID 44 (Q): CB 27.866 27.866 27.335 0.530 RESID 44 (Q): H 8.256 8.256 8.574 -0.318 RESID 45 (E): N 121.312 121.312 120.632 0.680 RESID 45 (E): HA 3.922 3.922 4.230 -0.308 RESID 45 (E): C 178.827 178.827 179.052 -0.225 RESID 45 (E): CA 59.230 59.230 59.048 0.182 RESID 45 (E): CB 30.567 30.567 29.386 1.181 RESID 45 (E): H 7.883 7.883 8.461 -0.578 RESID 46 (L): N 120.441 120.441 119.378 1.063 RESID 46 (L): HA 4.041 4.041 4.240 -0.199 RESID 46 (L): C 178.567 178.567 179.050 -0.483 RESID 46 (L): CA 57.846 57.846 56.981 0.865 RESID 46 (L): CB 41.044 41.044 41.329 -0.285 RESID 46 (L): H 8.649 8.649 7.698 0.951 RESID 47 (E): N 118.750 118.750 120.152 -1.402 RESID 47 (E): HA 3.926 3.926 3.937 -0.011 RESID 47 (E): C 179.129 179.129 179.164 -0.035 RESID 47 (E): CA 59.493 59.493 60.051 -0.558 RESID 47 (E): CB 29.052 29.052 29.344 -0.292 RESID 47 (E): H 7.795 7.795 7.807 -0.012 RESID 48 (L): N 119.856 119.856 117.723 2.133 RESID 48 (L): HA 4.003 4.003 4.145 -0.142 RESID 48 (L): C 178.136 178.136 178.235 -0.099 RESID 48 (L): CA 58.373 58.373 58.081 0.292 RESID 48 (L): CB 41.703 41.703 41.597 0.106 RESID 48 (L): H 7.723 7.723 7.553 0.170 RESID 49 (F): N 119.456 119.456 121.545 -2.089 RESID 49 (F): HA 3.539 3.539 4.082 -0.543 RESID 49 (F): C 176.128 176.128 176.409 -0.281 RESID 49 (F): CA 62.590 62.590 61.733 0.857 RESID 49 (F): CB 39.331 39.331 39.491 -0.160 RESID 49 (F): H 8.539 8.539 7.735 0.804 RESID 50 (K): N 116.445 116.445 119.453 -3.008 RESID 50 (K): HA 3.260 3.260 3.734 -0.474 RESID 50 (K): C 178.287 178.287 178.716 -0.429 RESID 50 (K): CA 59.955 59.955 58.938 1.017 RESID 50 (K): CB 32.544 32.544 31.702 0.842 RESID 50 (K): H 8.370 8.370 8.493 -0.123 RESID 51 (R): N 117.793 117.793 119.814 -2.021 RESID 51 (R): HA 3.936 3.936 3.916 0.020 RESID 51 (R): C 179.237 179.237 177.788 1.449 RESID 51 (R): CA 58.637 58.637 58.952 -0.315 RESID 51 (R): CB 30.304 30.304 29.869 0.436 RESID 51 (R): H 7.827 7.827 8.280 -0.453 RESID 52 (A): N 121.083 121.083 121.046 0.037 RESID 52 (A): HA 3.553 3.553 3.981 -0.428 RESID 52 (A): C 178.460 178.460 178.493 -0.033 RESID 52 (A): CA 54.815 54.815 53.992 0.823 RESID 52 (A): CB 20.420 20.420 18.185 2.235 RESID 52 (A): H 8.445 8.445 7.001 1.444 RESID 53 (M): N 110.557 110.557 115.242 -4.685 RESID 53 (M): HA 4.064 4.064 4.033 0.031 RESID 53 (M): C 176.430 176.430 176.892 -0.462 RESID 53 (M): CA 53.168 53.168 54.909 -1.741 RESID 53 (M): CB 30.435 30.435 32.605 -2.170 RESID 53 (M): H 7.357 7.357 7.205 0.152 RESID 54 (G): N 108.400 108.400 107.236 1.164 RESID 54 (G): C 174.595 174.595 174.911 -0.316 RESID 54 (G): CA 46.645 46.645 45.297 1.348 RESID 54 (G): H 7.365 7.365 7.377 -0.012 RESID 55 (I): N 120.881 120.881 119.382 1.499 RESID 55 (I): HA 4.159 4.159 3.752 0.407 RESID 55 (I): C 175.826 175.826 175.112 0.714 RESID 55 (I): CA 62.459 62.459 62.353 0.106 RESID 55 (I): CB 36.234 36.234 37.886 -1.652 RESID 55 (I): H 7.811 7.811 7.194 0.617 RESID 56 (T): N 124.199 124.199 118.384 5.815 RESID 56 (T): HA 4.931 4.931 4.801 0.130 RESID 56 (T): C 173.451 173.451 173.752 -0.301 RESID 56 (T): CA 59.296 59.296 58.602 0.694 RESID 56 (T): CB 70.311 70.311 69.733 0.578 RESID 56 (T): H 9.650 9.650 8.051 1.599 RESID 58 (H): HA 4.630 4.630 4.542 0.088 RESID 58 (H): C 176.776 176.776 176.356 0.420 RESID 58 (H): CA 58.044 58.044 58.996 -0.952 RESID 58 (H): CB 30.963 30.963 29.933 1.030 RESID 59 (N): N 115.116 115.116 116.248 -1.132 RESID 59 (N): HA 5.147 5.147 5.174 -0.027 RESID 59 (N): C 177.574 177.574 174.778 2.796 RESID 59 (N): CA 52.048 52.048 52.160 -0.112 RESID 59 (N): CB 38.935 38.935 38.156 0.779 RESID 59 (N): H 7.727 7.727 8.251 -0.524 RESID 60 (Y): N 121.999 121.999 122.168 -0.169 RESID 60 (Y): HA 3.876 3.876 4.387 -0.511 RESID 60 (Y): C 177.143 177.143 177.191 -0.048 RESID 60 (Y): CA 63.513 63.513 62.462 1.051 RESID 60 (Y): CB 39.067 39.067 38.725 0.342 RESID 60 (Y): H 7.874 7.874 7.398 0.476 RESID 61 (W): N 117.167 117.167 117.504 -0.337 RESID 61 (W): HA 4.468 4.468 4.345 0.123 RESID 61 (W): C 179.086 179.086 178.475 0.611 RESID 61 (W): CA 59.757 59.757 61.293 -1.536 RESID 61 (W): CB 27.866 27.866 28.925 -1.059 RESID 61 (W): H 8.573 8.573 8.390 0.183 RESID 62 (Q): N 122.412 122.412 118.524 3.888 RESID 62 (Q): HA 3.889 3.889 4.005 -0.116 RESID 62 (Q): C 179.301 179.301 178.091 1.210 RESID 62 (Q): CA 58.900 58.900 59.370 -0.470 RESID 62 (Q): CB 28.063 28.063 27.947 0.116 RESID 62 (Q): H 7.646 7.646 8.301 -0.655 RESID 63 (W): N 120.685 120.685 120.163 0.522 RESID 63 (W): HA 3.967 3.967 4.256 -0.289 RESID 63 (W): C 179.323 179.323 178.613 0.710 RESID 63 (W): CA 61.338 61.338 60.475 0.863 RESID 63 (W): CB 29.447 29.447 29.302 0.145 RESID 63 (W): H 7.803 7.803 7.908 -0.105 RESID 64 (A): N 126.215 126.215 121.812 4.403 RESID 64 (A): HA 3.140 3.140 4.391 -1.251 RESID 64 (A): C 179.625 179.625 179.455 0.170 RESID 64 (A): CA 55.738 55.738 54.410 1.328 RESID 64 (A): CB 17.587 17.587 18.454 -0.867 RESID 64 (A): H 9.405 9.405 8.348 1.057 RESID 65 (S): N 112.913 112.913 114.281 -1.368 RESID 65 (S): HA 4.293 4.293 4.337 -0.044 RESID 65 (S): C 177.359 177.359 176.652 0.707 RESID 65 (S): CA 61.207 61.207 61.101 0.106 RESID 65 (S): CB 62.459 62.459 63.190 -0.731 RESID 65 (S): H 7.708 7.708 8.239 -0.531 RESID 66 (R): N 119.568 119.568 118.705 0.863 RESID 66 (R): HA 4.026 4.026 4.316 -0.290 RESID 66 (R): C 176.279 176.279 177.639 -1.360 RESID 66 (R): CA 58.241 58.241 58.191 0.050 RESID 66 (R): CB 31.424 31.424 30.439 0.985 RESID 66 (R): H 7.569 7.569 7.972 -0.403 RESID 67 (T): N 102.542 102.542 108.789 -6.247 RESID 67 (T): HA 4.628 4.628 4.278 0.350 RESID 67 (T): C 172.933 172.933 174.267 -1.334 RESID 67 (T): CA 59.889 59.889 61.273 -1.384 RESID 67 (T): CB 69.907 69.907 69.024 0.883 RESID 67 (T): H 7.219 7.219 7.583 -0.364 RESID 68 (N): N 119.752 119.752 119.791 -0.039 RESID 68 (N): HA 4.419 4.419 4.326 0.093 RESID 68 (N): C 174.790 174.790 174.501 0.289 RESID 68 (N): CA 53.893 53.893 53.973 -0.080 RESID 68 (N): CB 36.102 36.102 37.658 -1.556 RESID 68 (N): H 7.683 7.683 7.824 -0.141 RESID 69 (N): N 112.265 112.265 113.947 -1.682 RESID 69 (N): HA 3.884 3.884 4.509 -0.625 RESID 69 (N): C 174.120 174.120 175.007 -0.887 RESID 69 (N): CA 54.024 54.024 54.935 -0.911 RESID 69 (N): CB 36.366 36.366 37.162 -0.796 RESID 69 (N): H 9.491 9.491 9.035 0.456 RESID 70 (F): N 113.274 113.274 111.732 1.542 RESID 70 (F): HA 3.230 3.230 3.978 -0.748 RESID 70 (F): C 174.747 174.747 175.612 -0.865 RESID 70 (F): CA 60.021 60.021 58.989 1.032 RESID 70 (F): CB 35.114 35.114 36.752 -1.638 RESID 70 (F): H 7.639 7.639 7.873 -0.234 RESID 71 (K): N 125.023 125.023 121.259 3.764 RESID 71 (K): HA 4.611 4.611 4.337 0.274 RESID 71 (K): C 174.401 174.401 174.947 -0.546 RESID 71 (K): CA 55.079 55.079 55.180 -0.101 RESID 71 (K): CB 29.974 29.974 30.966 -0.992 RESID 71 (K): H 8.106 8.106 7.672 0.434 RESID 72 (L): N 121.587 121.587 121.251 0.336 RESID 72 (L): HA 5.015 5.015 4.029 0.986 RESID 72 (L): C 176.107 176.107 175.991 0.116 RESID 72 (L): CA 52.707 52.707 54.006 -1.299 RESID 72 (L): CB 45.195 45.195 42.068 3.127 RESID 72 (L): H 7.281 7.281 7.211 0.070 RESID 73 (L): N 123.878 123.878 121.740 2.138 RESID 73 (L): HA 4.683 4.683 4.547 0.136 RESID 73 (L): C 174.574 174.574 175.636 -1.062 RESID 73 (L): CA 52.707 52.707 53.612 -0.905 RESID 73 (L): CB 45.459 45.459 44.581 0.878 RESID 73 (L): H 8.790 8.790 7.803 0.987 RESID 74 (T): N 108.774 108.774 114.857 -6.083 RESID 74 (T): HA 5.283 5.283 4.520 0.763 RESID 74 (T): C 170.710 170.710 172.209 -1.499 RESID 74 (T): CA 58.769 58.769 62.080 -3.311 RESID 74 (T): CB 72.079 72.079 71.316 0.763 RESID 74 (T): H 8.798 8.798 8.278 0.520 RESID 75 (D): N 123.878 123.878 125.744 -1.866 RESID 75 (D): HA 5.542 5.542 5.007 0.535 RESID 75 (D): C 178.330 178.330 176.624 1.706 RESID 75 (D): CA 52.707 52.707 53.210 -0.503 RESID 75 (D): CB 42.297 42.297 42.685 -0.388 RESID 75 (D): H 8.368 8.368 8.705 -0.337 RESID 76 (G): N 109.407 109.407 111.626 -2.219 RESID 76 (G): C 173.430 173.430 174.550 -1.120 RESID 76 (G): CA 45.393 45.393 46.436 -1.043 RESID 76 (G): H 9.217 9.217 8.766 0.451 RESID 77 (E): N 122.228 122.228 117.526 4.702 RESID 77 (E): HA 4.896 4.896 4.875 0.021 RESID 77 (E): C 176.668 176.668 175.428 1.240 RESID 77 (E): CA 58.505 58.505 54.031 4.474 RESID 77 (E): CB 32.610 32.610 33.568 -0.958 RESID 77 (E): H 9.393 9.393 7.927 1.466 RESID 78 (W): N 124.818 124.818 119.225 5.593 RESID 78 (W): HA 5.032 5.032 4.758 0.274 RESID 78 (W): C 175.545 175.545 175.615 -0.070 RESID 78 (W): CA 57.714 57.714 55.402 2.312 RESID 78 (W): CB 32.544 32.544 29.758 2.786 RESID 78 (W): H 10.541 10.541 8.708 1.833 RESID 79 (V): N 125.756 125.756 120.477 5.279 RESID 79 (V): HA 5.248 5.248 3.992 1.256 RESID 79 (V): C 174.747 174.747 174.917 -0.170 RESID 79 (V): CA 60.765 60.765 61.769 -1.004 RESID 79 (V): CB 34.455 34.455 31.519 2.936 RESID 79 (V): H 9.838 9.838 8.190 1.648 RESID 80 (W): N 124.199 124.199 125.096 -0.897 RESID 80 (W): HA 5.679 5.679 4.738 0.941 RESID 80 (W): C 173.235 173.235 174.417 -1.182 RESID 80 (W): CA 57.055 57.055 54.551 2.504 RESID 80 (W): CB 32.478 32.478 30.627 1.851 RESID 80 (W): H 9.172 9.172 7.228 1.944 RESID 81 (V): N 120.547 120.547 120.663 -0.116 RESID 81 (V): HA 4.208 4.208 4.208 0.000 RESID 81 (V): C 176.107 176.107 176.132 -0.025 RESID 81 (V): CA 61.536 61.536 61.322 0.214 RESID 81 (V): CB 32.544 32.544 33.634 -1.090 RESID 81 (V): H 8.228 8.228 8.093 0.135 RESID 82 (E): N 129.330 129.330 129.125 0.205 RESID 82 (E): HA 4.071 4.071 4.052 0.019 RESID 82 (E): C 176.128 176.128 177.274 -1.146 RESID 82 (E): CA 59.559 59.559 58.410 1.149 RESID 82 (E): CB 30.304 30.304 29.914 0.390 RESID 82 (E): H 8.592 8.592 8.645 -0.053 RESID 83 (G): N 115.738 115.738 114.614 1.124 RESID 83 (G): C 176.236 176.236 174.344 1.892 RESID 83 (G): CA 45.195 45.195 45.239 -0.044 RESID 83 (G): H 9.123 9.123 8.661 0.462 RESID 84 (Y): N 120.121 120.121 121.602 -1.481 RESID 84 (Y): HA 4.389 4.389 4.547 -0.158 RESID 84 (Y): C 175.329 175.329 176.237 -0.908 RESID 84 (Y): CA 58.241 58.241 55.425 2.816 RESID 84 (Y): CB 36.234 36.234 37.435 -1.201 RESID 84 (Y): H 8.829 8.829 7.791 1.038 RESID 85 (E): N 121.404 121.404 120.996 0.408 RESID 85 (E): HA 2.983 2.983 3.656 -0.673 RESID 85 (E): C 178.848 178.848 178.061 0.787 RESID 85 (E): CA 60.416 60.416 58.851 1.565 RESID 85 (E): CB 27.536 27.536 28.509 -0.973 RESID 85 (E): H 9.141 9.141 8.292 0.849 RESID 86 (E): N 118.114 118.114 119.005 -0.891 RESID 86 (E): HA 3.927 3.927 4.212 -0.285 RESID 86 (E): C 176.776 176.776 177.330 -0.554 RESID 86 (E): CA 57.978 57.978 57.446 0.532 RESID 86 (E): CB 29.249 29.249 29.578 -0.329 RESID 86 (E): H 8.604 8.604 8.411 0.193 RESID 87 (H): N 117.252 117.252 117.019 0.233 RESID 87 (H): HA 4.125 4.125 4.610 -0.485 RESID 87 (H): C 176.517 176.517 174.918 1.599 RESID 87 (H): CA 56.924 56.924 55.053 1.871 RESID 87 (H): CB 32.742 32.742 29.903 2.839 RESID 87 (H): H 8.084 8.084 7.642 0.442 RESID 88 (I): N 120.900 120.900 119.846 1.054 RESID 88 (I): HA 2.302 2.302 4.358 -2.056 RESID 88 (I): C 176.560 176.560 176.150 0.410 RESID 88 (I): CA 64.040 64.040 61.576 2.464 RESID 88 (I): CB 37.222 37.222 38.821 -1.599 RESID 88 (I): H 7.186 7.186 7.158 0.028 RESID 89 (G): C 173.646 173.646 174.395 -0.749 RESID 89 (G): CA 45.261 45.261 45.157 0.104 RESID 90 (K): N 119.499 119.499 120.745 -1.246 RESID 90 (K): HA 4.373 4.373 4.298 0.075 RESID 90 (K): C 175.567 175.567 175.645 -0.078 RESID 90 (K): CA 54.815 54.815 55.921 -1.106 RESID 90 (K): CB 33.730 33.730 33.052 0.678 RESID 90 (K): H 7.124 7.124 7.955 -0.831 RESID 91 (Q): HA 4.465 4.465 4.459 0.006 RESID 91 (Q): C 174.876 174.876 174.896 -0.020 RESID 91 (Q): CA 55.210 55.210 55.461 -0.251 RESID 91 (Q): CB 27.997 27.997 29.006 -1.009 RESID 92 (L): N 126.490 126.490 128.485 -1.995 RESID 92 (L): HA 4.649 4.649 4.708 -0.059 RESID 92 (L): C 174.315 174.315 175.742 -1.427 RESID 92 (L): CA 52.443 52.443 52.678 -0.235 RESID 92 (L): CB 43.087 43.087 42.052 1.035 RESID 92 (L): H 8.003 8.003 8.569 -0.566 RESID 93 (P): HA 4.343 4.343 4.265 0.078 RESID 93 (P): CB 31.556 31.556 31.848 -0.292 RESID 95 (N): HA 4.501 4.501 4.507 -0.006 RESID 95 (N): C 175.480 175.480 175.747 -0.267 RESID 95 (N): CA 54.749 54.749 54.751 -0.002 RESID 95 (N): CB 37.156 37.156 38.291 -1.135 RESID 96 (Q): N 117.102 117.102 116.468 0.634 RESID 96 (Q): HA 4.358 4.358 4.157 0.201 RESID 96 (Q): C 175.891 175.891 175.812 0.079 RESID 96 (Q): CA 55.738 55.738 55.666 0.072 RESID 96 (Q): CB 31.819 31.819 28.486 3.333 RESID 96 (Q): H 7.712 7.712 8.035 -0.323 RESID 97 (A): N 121.724 121.724 123.849 -2.125 RESID 97 (A): HA 3.979 3.979 4.090 -0.111 RESID 97 (A): C 178.481 178.481 177.142 1.339 RESID 97 (A): CA 53.563 53.563 52.860 0.703 RESID 97 (A): CB 19.827 19.827 18.846 0.981 RESID 97 (A): H 7.499 7.499 7.200 0.299 RESID 98 (R): N 123.817 123.817 122.555 1.262 RESID 98 (R): HA 3.964 3.964 4.186 -0.222 RESID 98 (R): C 172.199 172.199 173.410 -1.211 RESID 98 (R): CA 53.959 53.959 54.233 -0.274 RESID 98 (R): CB 30.040 30.040 28.378 1.662 RESID 98 (R): H 10.810 10.810 8.405 2.405 RESID 99 (A): N 115.496 115.496 119.748 -4.252 RESID 99 (A): HA 5.074 5.074 3.885 1.189 RESID 99 (A): C 175.740 175.740 174.572 1.168 RESID 99 (A): CA 51.586 51.586 51.048 0.538 RESID 99 (A): CB 23.780 23.780 20.923 2.857 RESID 99 (A): H 6.200 6.200 6.553 -0.353 RESID 100 (W): N 120.396 120.396 119.039 1.357 RESID 100 (W): HA 4.999 4.999 5.147 -0.148 RESID 100 (W): C 174.358 174.358 174.929 -0.571 RESID 100 (W): CA 57.385 57.385 56.186 1.199 RESID 100 (W): CB 33.071 33.071 33.612 -0.541 RESID 100 (W): H 9.944 9.944 9.205 0.739 RESID 101 (S): N 121.404 121.404 114.996 6.408 RESID 101 (S): HA 3.720 3.720 5.082 -1.362 RESID 101 (S): C 175.653 175.653 176.118 -0.465 RESID 101 (S): CA 57.319 57.319 56.488 0.831 RESID 101 (S): CB 62.913 62.913 64.603 -1.690 RESID 101 (S): H 8.584 8.584 8.808 -0.224 RESID 102 (W): N 121.358 121.358 127.102 -5.744 RESID 102 (W): HA 4.569 4.569 4.516 0.053 RESID 102 (W): C 178.891 178.891 177.626 1.265 RESID 102 (W): CA 61.207 61.207 60.613 0.594 RESID 102 (W): CB 28.854 28.854 29.777 -0.923 RESID 102 (W): H 8.796 8.796 9.170 -0.374 RESID 103 (E): N 119.671 119.671 119.752 -0.081 RESID 103 (E): HA 4.052 4.052 4.123 -0.071 RESID 103 (E): C 177.747 177.747 179.083 -1.336 RESID 103 (E): CA 59.691 59.691 59.168 0.523 RESID 103 (E): CB 29.645 29.645 29.507 0.138 RESID 103 (E): H 8.363 8.363 8.250 0.113 RESID 104 (F): N 121.862 121.862 120.584 1.278 RESID 104 (F): HA 4.203 4.203 4.456 -0.253 RESID 104 (F): C 177.855 177.855 177.137 0.718 RESID 104 (F): CA 61.338 61.338 60.073 1.265 RESID 104 (F): CB 39.199 39.199 39.539 -0.341 RESID 104 (F): H 8.178 8.178 8.279 -0.101 RESID 105 (I): N 120.351 120.351 121.047 -0.696 RESID 105 (I): HA 3.049 3.049 3.109 -0.060 RESID 105 (I): C 177.272 177.272 177.989 -0.717 RESID 105 (I): CA 65.557 65.557 65.394 0.163 RESID 105 (I): CB 37.947 37.947 37.651 0.296 RESID 105 (I): H 8.084 8.084 7.743 0.341 RESID 106 (K): N 117.443 117.443 118.556 -1.113 RESID 106 (K): HA 3.891 3.891 3.920 -0.029 RESID 106 (K): C 179.863 179.863 178.521 1.342 RESID 106 (K): CA 60.218 60.218 59.917 0.300 RESID 106 (K): CB 31.951 31.951 32.500 -0.549 RESID 106 (K): H 8.928 8.928 8.202 0.726 RESID 107 (N): N 119.372 119.372 117.437 1.935 RESID 107 (N): HA 4.476 4.476 4.464 0.012 RESID 107 (N): C 177.769 177.769 177.623 0.146 RESID 107 (N): CA 56.067 56.067 55.753 0.314 RESID 107 (N): CB 37.947 37.947 38.349 -0.402 RESID 107 (N): H 8.303 8.303 7.923 0.380 RESID 108 (R): N 121.312 121.312 119.647 1.665 RESID 108 (R): HA 3.883 3.883 4.047 -0.164 RESID 108 (R): C 178.567 178.567 178.471 0.096 RESID 108 (R): CA 58.439 58.439 58.209 0.230 RESID 108 (R): CB 29.381 29.381 29.502 -0.121 RESID 108 (R): H 7.851 7.851 7.630 0.221 RESID 109 (L): N 117.390 117.390 118.863 -1.473 RESID 109 (L): HA 3.893 3.893 4.018 -0.125 RESID 109 (L): C 178.870 178.870 179.229 -0.359 RESID 109 (L): CA 57.385 57.385 57.705 -0.320 RESID 109 (L): CB 41.439 41.439 40.913 0.526 RESID 109 (L): H 7.625 7.625 7.545 0.080 RESID 110 (K): N 118.093 118.093 118.025 0.068 RESID 110 (K): HA 4.097 4.097 4.003 0.094 RESID 110 (K): C 178.913 178.913 179.132 -0.219 RESID 110 (K): CA 58.505 58.505 59.218 -0.713 RESID 110 (K): CB 32.412 32.412 31.840 0.572 RESID 110 (K): H 7.481 7.481 7.582 -0.101 RESID 111 (E): N 118.819 118.819 119.426 -0.607 RESID 111 (E): HA 4.073 4.073 4.102 -0.029 RESID 111 (E): C 177.510 177.510 177.730 -0.220 RESID 111 (E): CA 57.846 57.846 58.894 -1.048 RESID 111 (E): CB 29.842 29.842 29.288 0.554 RESID 111 (E): H 7.855 7.855 7.766 0.089 RESID 112 (L): N 118.312 118.312 113.115 5.197 RESID 112 (L): HA 4.240 4.240 4.702 -0.462 RESID 112 (L): C 176.733 176.733 176.105 0.628 RESID 112 (L): CA 55.210 55.210 53.634 1.576 RESID 112 (L): CB 42.362 42.362 41.733 0.629 RESID 112 (L): H 7.614 7.614 7.278 0.336 RESID 113 (N): HA 4.618 4.618 4.769 -0.151 RESID 113 (N): C 173.883 173.883 174.227 -0.344 RESID 113 (N): CA 53.563 53.563 52.331 1.232 RESID 113 (N): CB 38.145 38.145 38.978 -0.833 N HA C CA CB H RESID 33 (K): -0.876 -0.262 0.556 -0.411 0.293 -0.463 RESID 34 (E): 1.822 -0.272 0.843 1.119 -0.279 0.291 RESID 35 (E): 2.196 -0.126 ----- 0.388 -0.211 -0.217 RESID 36 (K): -3.484 0.003 -0.040 0.249 1.397 -0.195 RESID 37 (K): ----- 0.020 -0.014 0.576 -1.080 ----- RESID 38 (V): 5.220 0.219 -0.224 2.016 0.175 -0.164 RESID 39 (R): -0.946 0.247 -1.388 -1.075 2.244 0.453 RESID 40 (E): -1.112 0.356 1.624 0.077 0.564 -0.012 RESID 41 (L): 0.679 -0.136 2.210 2.304 -0.643 -0.223 RESID 42 (T): -0.818 -0.010 -0.613 1.217 -0.966 1.163 RESID 43 (P): ----- 0.106 1.178 0.650 -0.368 ----- RESID 44 (Q): -1.029 -0.364 1.313 0.933 0.530 -0.318 RESID 45 (E): 0.680 -0.308 -0.225 0.182 1.181 -0.578 RESID 46 (L): 1.063 -0.199 -0.483 0.865 -0.285 0.951 RESID 47 (E): -1.402 -0.011 -0.035 -0.558 -0.292 -0.012 RESID 48 (L): 2.133 -0.142 -0.099 0.292 0.106 0.170 RESID 49 (F): -2.089 -0.543 -0.281 0.857 -0.160 0.804 RESID 50 (K): -3.008 -0.474 -0.429 1.017 0.842 -0.123 RESID 51 (R): -2.021 0.020 1.449 -0.315 0.436 -0.453 RESID 52 (A): 0.037 -0.428 -0.033 0.823 2.235 1.444 RESID 53 (M): -4.685 0.031 -0.462 -1.741 -2.170 0.152 RESID 54 (G): 1.164 ----- -0.316 1.348 ----- -0.012 RESID 55 (I): 1.499 0.407 0.714 0.106 -1.652 0.617 RESID 56 (T): 5.815 0.130 -0.301 0.694 0.578 1.599 RESID 58 (H): ----- 0.088 0.420 -0.952 1.030 ----- RESID 59 (N): -1.132 -0.027 2.796 -0.112 0.779 -0.524 RESID 60 (Y): -0.169 -0.511 -0.048 1.051 0.342 0.476 RESID 61 (W): -0.337 0.123 0.611 -1.536 -1.059 0.183 RESID 62 (Q): 3.888 -0.116 1.210 -0.470 0.116 -0.655 RESID 63 (W): 0.522 -0.289 0.710 0.863 0.145 -0.105 RESID 64 (A): 4.403 -1.251 0.170 1.328 -0.867 1.057 RESID 65 (S): -1.368 -0.044 0.707 0.106 -0.731 -0.531 RESID 66 (R): 0.863 -0.290 -1.360 0.050 0.985 -0.403 RESID 67 (T): -6.247 0.350 -1.334 -1.384 0.883 -0.364 RESID 68 (N): -0.039 0.093 0.289 -0.080 -1.556 -0.141 RESID 69 (N): -1.682 -0.625 -0.887 -0.911 -0.796 0.456 RESID 70 (F): 1.542 -0.748 -0.865 1.032 -1.638 -0.234 RESID 71 (K): 3.764 0.274 -0.546 -0.101 -0.992 0.434 RESID 72 (L): 0.336 0.986 0.116 -1.299 3.127 0.070 RESID 73 (L): 2.138 0.136 -1.062 -0.905 0.878 0.987 RESID 74 (T): -6.083 0.763 -1.499 -3.311 0.763 0.520 RESID 75 (D): -1.866 0.535 1.706 -0.503 -0.388 -0.337 RESID 76 (G): -2.219 ----- -1.120 -1.043 ----- 0.451 RESID 77 (E): 4.702 0.021 1.240 4.474 -0.958 1.466 RESID 78 (W): 5.593 0.274 -0.070 2.312 2.786 1.833 RESID 79 (V): 5.279 1.256 -0.170 -1.004 2.936 1.648 RESID 80 (W): -0.897 0.941 -1.182 2.504 1.851 1.944 RESID 81 (V): -0.116 0.000 -0.025 0.214 -1.090 0.135 RESID 82 (E): 0.205 0.019 -1.146 1.149 0.390 -0.053 RESID 83 (G): 1.124 ----- 1.892 -0.044 ----- 0.462 RESID 84 (Y): -1.481 -0.158 -0.908 2.816 -1.201 1.038 RESID 85 (E): 0.408 -0.673 0.787 1.565 -0.973 0.849 RESID 86 (E): -0.891 -0.285 -0.554 0.532 -0.329 0.193 RESID 87 (H): 0.233 -0.485 1.599 1.871 2.839 0.442 RESID 88 (I): 1.054 -2.056 0.410 2.464 -1.599 0.028 RESID 89 (G): ----- ----- -0.749 0.104 ----- ----- RESID 90 (K): -1.246 0.075 -0.078 -1.106 0.678 -0.831 RESID 91 (Q): ----- 0.006 -0.020 -0.251 -1.009 ----- RESID 92 (L): -1.995 -0.059 -1.427 -0.235 1.035 -0.566 RESID 93 (P): ----- 0.078 ----- ----- -0.292 ----- RESID 95 (N): ----- -0.006 -0.267 -0.002 -1.135 ----- RESID 96 (Q): 0.634 0.201 0.079 0.072 3.333 -0.323 RESID 97 (A): -2.125 -0.111 1.339 0.703 0.981 0.299 RESID 98 (R): 1.262 -0.222 -1.211 -0.274 1.662 2.405 RESID 99 (A): -4.252 1.189 1.168 0.538 2.857 -0.353 RESID 100 (W): 1.357 -0.148 -0.571 1.199 -0.541 0.739 RESID 101 (S): 6.408 -1.362 -0.465 0.831 -1.690 -0.224 RESID 102 (W): -5.744 0.053 1.265 0.594 -0.923 -0.374 RESID 103 (E): -0.081 -0.071 -1.336 0.523 0.138 0.113 RESID 104 (F): 1.278 -0.253 0.718 1.265 -0.341 -0.101 RESID 105 (I): -0.696 -0.060 -0.717 0.163 0.296 0.341 RESID 106 (K): -1.113 -0.029 1.342 0.300 -0.549 0.726 RESID 107 (N): 1.935 0.012 0.146 0.314 -0.402 0.380 RESID 108 (R): 1.665 -0.164 0.096 0.230 -0.121 0.221 RESID 109 (L): -1.473 -0.125 -0.359 -0.320 0.526 0.080 RESID 110 (K): 0.068 0.094 -0.219 -0.713 0.572 -0.101 RESID 111 (E): -0.607 -0.029 -0.220 -1.048 0.554 0.089 RESID 112 (L): 5.197 -0.462 0.628 1.576 0.629 0.336 RESID 113 (N): ----- -0.151 -0.344 1.232 -0.833 ----- DATA CS_STAT_INFO N RMS: 2.685 ppm Count: 72 Average Difference: -0.163 +/- 2.699 ppm DATA CS_STAT_INFO HA RMS: 0.490 ppm Count: 84 Average Difference: 0.034 +/- 0.492 ppm DATA CS_STAT_INFO C RMS: 0.941 ppm Count: 78 Average Difference: -0.080 +/- 0.944 ppm DATA CS_STAT_INFO CA RMS: 1.222 ppm Count: 79 Average Difference: -0.367 +/- 1.173 ppm DATA CS_STAT_INFO CB RMS: 1.252 ppm Count: 76 Average Difference: -0.168 +/- 1.249 ppm DATA CS_STAT_INFO HN RMS: 0.719 ppm Count: 72 Average Difference: -0.260 +/- 0.675 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 32 (E): N 121.770 121.770 119.633 2.137 RESID 32 (E): HA 4.272 4.272 4.606 -0.334 RESID 32 (E): C 176.387 176.387 174.879 1.508 RESID 32 (E): CA 56.858 56.858 55.951 0.907 RESID 32 (E): CB 30.106 30.106 31.631 -1.525 RESID 32 (E): H 8.340 8.340 8.136 0.204 RESID 33 (K): N 122.091 122.091 120.742 1.349 RESID 33 (K): HA 4.345 4.345 4.638 -0.293 RESID 33 (K): C 176.344 176.344 174.975 1.369 RESID 33 (K): CA 56.067 56.067 55.517 0.551 RESID 33 (K): CB 33.203 33.203 34.515 -1.312 RESID 33 (K): H 8.244 8.244 8.209 0.035 RESID 34 (E): N 122.320 122.320 120.259 2.061 RESID 34 (E): HA 4.339 4.339 4.559 -0.220 RESID 34 (E): C 176.279 176.279 174.676 1.603 RESID 34 (E): CA 56.133 56.133 56.571 -0.438 RESID 34 (E): CB 30.501 30.501 30.262 0.239 RESID 34 (E): H 8.355 8.355 8.635 -0.280 RESID 35 (E): N 122.961 122.961 123.002 -0.041 RESID 35 (E): HA 4.347 4.347 4.419 -0.072 RESID 35 (E): CA 56.462 56.462 56.767 -0.305 RESID 35 (E): CB 30.435 30.435 31.567 -1.132 RESID 35 (E): H 8.434 8.434 8.490 -0.056 RESID 36 (K): N 123.420 123.420 127.070 -3.650 RESID 36 (K): HA 4.397 4.397 4.358 0.039 RESID 36 (K): C 176.107 176.107 175.812 0.295 RESID 36 (K): CA 56.528 56.528 56.282 0.246 RESID 36 (K): CB 32.873 32.873 31.831 1.042 RESID 36 (K): H 8.439 8.439 8.718 -0.279 RESID 37 (K): HA 4.493 4.493 4.495 -0.002 RESID 37 (K): C 175.632 175.632 175.598 0.034 RESID 37 (K): CA 56.067 56.067 55.477 0.590 RESID 37 (K): CB 33.269 33.269 34.502 -1.232 RESID 38 (V): N 122.379 122.379 117.777 4.602 RESID 38 (V): HA 4.626 4.626 4.320 0.306 RESID 38 (V): C 175.718 175.718 176.103 -0.385 RESID 38 (V): CA 62.459 62.459 60.567 1.892 RESID 38 (V): CB 33.137 33.137 32.873 0.264 RESID 38 (V): H 8.106 8.106 8.337 -0.231 RESID 39 (R): N 123.328 123.328 121.404 1.924 RESID 39 (R): HA 4.957 4.957 4.615 0.342 RESID 39 (R): C 174.336 174.336 176.276 -1.940 RESID 39 (R): CA 54.090 54.090 53.983 0.107 RESID 39 (R): CB 33.071 33.071 30.724 2.347 RESID 39 (R): H 9.009 9.009 8.586 0.423 RESID 40 (E): N 118.231 118.231 121.656 -3.425 RESID 40 (E): HA 4.609 4.609 4.185 0.424 RESID 40 (E): C 177.618 177.618 176.429 1.189 RESID 40 (E): CA 56.528 56.528 56.535 -0.007 RESID 40 (E): CB 30.633 30.633 30.191 0.442 RESID 40 (E): H 8.379 8.379 8.604 -0.225 RESID 41 (L): N 122.732 122.732 123.911 -1.179 RESID 41 (L): HA 4.504 4.504 4.547 -0.043 RESID 41 (L): C 178.611 178.611 176.576 2.035 RESID 41 (L): CA 56.462 56.462 54.265 2.197 RESID 41 (L): CB 41.509 41.509 40.085 1.424 RESID 41 (L): H 8.146 8.146 8.618 -0.472 RESID 42 (T): N 114.255 114.255 117.978 -3.723 RESID 42 (T): HA 4.666 4.666 4.888 -0.222 RESID 42 (T): C 173.883 173.883 173.972 -0.089 RESID 42 (T): CA 60.086 60.086 59.387 0.699 RESID 42 (T): CB 68.191 68.191 69.354 -1.163 RESID 42 (T): H 9.198 9.198 7.957 1.241 RESID 43 (P): HA 4.284 4.284 4.397 -0.113 RESID 43 (P): C 179.690 179.690 178.522 1.168 RESID 43 (P): CA 65.885 65.885 65.441 0.444 RESID 43 (P): CB 31.556 31.556 31.832 -0.276 RESID 44 (Q): N 116.307 116.307 117.958 -1.651 RESID 44 (Q): HA 4.036 4.036 4.133 -0.097 RESID 44 (Q): C 179.237 179.237 178.052 1.185 RESID 44 (Q): CA 59.559 59.559 58.963 0.596 RESID 44 (Q): CB 27.866 27.866 27.584 0.282 RESID 44 (Q): H 8.256 8.256 8.602 -0.346 RESID 45 (E): N 121.312 121.312 119.444 1.868 RESID 45 (E): HA 3.922 3.922 4.246 -0.324 RESID 45 (E): C 178.827 178.827 178.996 -0.169 RESID 45 (E): CA 59.230 59.230 58.723 0.507 RESID 45 (E): CB 30.567 30.567 29.208 1.359 RESID 45 (E): H 7.883 7.883 8.479 -0.596 RESID 46 (L): N 120.441 120.441 120.526 -0.085 RESID 46 (L): HA 4.041 4.041 4.097 -0.056 RESID 46 (L): C 178.567 178.567 178.446 0.121 RESID 46 (L): CA 57.846 57.846 57.071 0.775 RESID 46 (L): CB 41.044 41.044 42.008 -0.964 RESID 46 (L): H 8.649 8.649 8.015 0.634 RESID 47 (E): N 118.750 118.750 119.985 -1.235 RESID 47 (E): HA 3.926 3.926 3.878 0.048 RESID 47 (E): C 179.129 179.129 178.943 0.186 RESID 47 (E): CA 59.493 59.493 60.113 -0.620 RESID 47 (E): CB 29.052 29.052 29.431 -0.379 RESID 47 (E): H 7.795 7.795 7.857 -0.062 RESID 48 (L): N 119.856 119.856 117.958 1.898 RESID 48 (L): HA 4.003 4.003 4.076 -0.073 RESID 48 (L): C 178.136 178.136 178.477 -0.341 RESID 48 (L): CA 58.373 58.373 58.160 0.213 RESID 48 (L): CB 41.703 41.703 41.532 0.171 RESID 48 (L): H 7.723 7.723 7.585 0.138 RESID 49 (F): N 119.456 119.456 120.523 -1.067 RESID 49 (F): HA 3.539 3.539 4.093 -0.554 RESID 49 (F): C 176.128 176.128 176.758 -0.630 RESID 49 (F): CA 62.590 62.590 61.538 1.052 RESID 49 (F): CB 39.331 39.331 39.583 -0.252 RESID 49 (F): H 8.539 8.539 7.557 0.982 RESID 50 (K): N 116.445 116.445 119.418 -2.973 RESID 50 (K): HA 3.260 3.260 3.820 -0.560 RESID 50 (K): C 178.287 178.287 178.905 -0.618 RESID 50 (K): CA 59.955 59.955 59.383 0.572 RESID 50 (K): CB 32.544 32.544 31.892 0.652 RESID 50 (K): H 8.370 8.370 8.070 0.300 RESID 51 (R): N 117.793 117.793 118.935 -1.142 RESID 51 (R): HA 3.936 3.936 4.022 -0.086 RESID 51 (R): C 179.237 179.237 177.996 1.241 RESID 51 (R): CA 58.637 58.637 58.399 0.238 RESID 51 (R): CB 30.304 30.304 29.886 0.418 RESID 51 (R): H 7.827 7.827 8.426 -0.599 RESID 52 (A): N 121.083 121.083 121.322 -0.239 RESID 52 (A): HA 3.553 3.553 4.066 -0.513 RESID 52 (A): C 178.460 178.460 178.885 -0.425 RESID 52 (A): CA 54.815 54.815 54.100 0.715 RESID 52 (A): CB 20.420 20.420 18.963 1.457 RESID 52 (A): H 8.445 8.445 7.339 1.106 RESID 53 (M): N 110.557 110.557 114.176 -3.619 RESID 53 (M): HA 4.064 4.064 3.998 0.066 RESID 53 (M): C 176.430 176.430 177.016 -0.586 RESID 53 (M): CA 53.168 53.168 55.196 -2.028 RESID 53 (M): CB 30.435 30.435 32.123 -1.688 RESID 53 (M): H 7.357 7.357 7.905 -0.548 RESID 54 (G): N 108.400 108.400 107.324 1.076 RESID 54 (G): C 174.595 174.595 174.331 0.264 RESID 54 (G): CA 46.645 46.645 45.330 1.315 RESID 54 (G): H 7.365 7.365 7.538 -0.173 RESID 55 (I): N 120.881 120.881 120.793 0.088 RESID 55 (I): HA 4.159 4.159 3.774 0.385 RESID 55 (I): C 175.826 175.826 175.783 0.043 RESID 55 (I): CA 62.459 62.459 62.297 0.162 RESID 55 (I): CB 36.234 36.234 37.859 -1.625 RESID 55 (I): H 7.811 7.811 7.317 0.494 RESID 56 (T): N 124.199 124.199 119.420 4.779 RESID 56 (T): HA 4.931 4.931 4.743 0.188 RESID 56 (T): C 173.451 173.451 174.149 -0.698 RESID 56 (T): CA 59.296 59.296 58.717 0.579 RESID 56 (T): CB 70.311 70.311 69.222 1.089 RESID 56 (T): H 9.650 9.650 7.928 1.722 RESID 58 (H): HA 4.630 4.630 4.527 0.103 RESID 58 (H): C 176.776 176.776 176.253 0.523 RESID 58 (H): CA 58.044 58.044 59.578 -1.534 RESID 58 (H): CB 30.963 30.963 29.968 0.995 RESID 59 (N): N 115.116 115.116 115.892 -0.776 RESID 59 (N): HA 5.147 5.147 4.844 0.303 RESID 59 (N): C 177.574 177.574 174.866 2.708 RESID 59 (N): CA 52.048 52.048 52.227 -0.179 RESID 59 (N): CB 38.935 38.935 38.796 0.139 RESID 59 (N): H 7.727 7.727 8.063 -0.336 RESID 60 (Y): N 121.999 121.999 122.932 -0.933 RESID 60 (Y): HA 3.876 3.876 4.389 -0.513 RESID 60 (Y): C 177.143 177.143 177.149 -0.006 RESID 60 (Y): CA 63.513 63.513 62.433 1.080 RESID 60 (Y): CB 39.067 39.067 39.046 0.021 RESID 60 (Y): H 7.874 7.874 7.384 0.490 RESID 61 (W): N 117.167 117.167 119.161 -1.994 RESID 61 (W): HA 4.468 4.468 4.401 0.067 RESID 61 (W): C 179.086 179.086 177.688 1.398 RESID 61 (W): CA 59.757 59.757 60.029 -0.272 RESID 61 (W): CB 27.866 27.866 28.152 -0.286 RESID 61 (W): H 8.573 8.573 8.363 0.210 RESID 62 (Q): N 122.412 122.412 120.336 2.076 RESID 62 (Q): HA 3.889 3.889 3.611 0.278 RESID 62 (Q): C 179.301 179.301 177.609 1.692 RESID 62 (Q): CA 58.900 58.900 58.231 0.669 RESID 62 (Q): CB 28.063 28.063 27.772 0.291 RESID 62 (Q): H 7.646 7.646 6.619 1.027 RESID 63 (W): N 120.685 120.685 120.306 0.379 RESID 63 (W): HA 3.967 3.967 4.125 -0.158 RESID 63 (W): C 179.323 179.323 178.394 0.929 RESID 63 (W): CA 61.338 61.338 60.568 0.770 RESID 63 (W): CB 29.447 29.447 29.311 0.136 RESID 63 (W): H 7.803 7.803 7.649 0.154 RESID 64 (A): N 126.215 126.215 120.541 5.674 RESID 64 (A): HA 3.140 3.140 3.993 -0.853 RESID 64 (A): C 179.625 179.625 179.212 0.413 RESID 64 (A): CA 55.738 55.738 54.287 1.451 RESID 64 (A): CB 17.587 17.587 18.094 -0.507 RESID 64 (A): H 9.405 9.405 8.213 1.192 RESID 65 (S): N 112.913 112.913 114.884 -1.971 RESID 65 (S): HA 4.293 4.293 4.284 0.009 RESID 65 (S): C 177.359 177.359 176.889 0.470 RESID 65 (S): CA 61.207 61.207 62.217 -1.010 RESID 65 (S): CB 62.459 62.459 63.308 -0.849 RESID 65 (S): H 7.708 7.708 7.604 0.104 RESID 66 (R): N 119.568 119.568 118.983 0.585 RESID 66 (R): HA 4.026 4.026 4.196 -0.170 RESID 66 (R): C 176.279 176.279 177.115 -0.836 RESID 66 (R): CA 58.241 58.241 58.320 -0.079 RESID 66 (R): CB 31.424 31.424 29.713 1.711 RESID 66 (R): H 7.569 7.569 7.723 -0.154 RESID 67 (T): N 102.542 102.542 108.161 -5.619 RESID 67 (T): HA 4.628 4.628 4.328 0.300 RESID 67 (T): C 172.933 172.933 173.783 -0.850 RESID 67 (T): CA 59.889 59.889 60.586 -0.697 RESID 67 (T): CB 69.907 69.907 68.732 1.175 RESID 67 (T): H 7.219 7.219 7.300 -0.081 RESID 68 (N): N 119.752 119.752 120.443 -0.691 RESID 68 (N): HA 4.419 4.419 4.246 0.173 RESID 68 (N): C 174.790 174.790 174.737 0.053 RESID 68 (N): CA 53.893 53.893 54.192 -0.299 RESID 68 (N): CB 36.102 36.102 37.900 -1.798 RESID 68 (N): H 7.683 7.683 7.508 0.175 RESID 69 (N): N 112.265 112.265 114.882 -2.617 RESID 69 (N): HA 3.884 3.884 4.479 -0.595 RESID 69 (N): C 174.120 174.120 174.736 -0.616 RESID 69 (N): CA 54.024 54.024 55.025 -1.001 RESID 69 (N): CB 36.366 36.366 37.684 -1.318 RESID 69 (N): H 9.491 9.491 8.914 0.577 RESID 70 (F): N 113.274 113.274 111.969 1.305 RESID 70 (F): HA 3.230 3.230 3.911 -0.681 RESID 70 (F): C 174.747 174.747 174.587 0.160 RESID 70 (F): CA 60.021 60.021 59.297 0.724 RESID 70 (F): CB 35.114 35.114 36.995 -1.881 RESID 70 (F): H 7.639 7.639 7.536 0.103 RESID 71 (K): N 125.023 125.023 121.470 3.553 RESID 71 (K): HA 4.611 4.611 4.320 0.291 RESID 71 (K): C 174.401 174.401 174.749 -0.348 RESID 71 (K): CA 55.079 55.079 55.922 -0.843 RESID 71 (K): CB 29.974 29.974 30.728 -0.754 RESID 71 (K): H 8.106 8.106 7.670 0.436 RESID 72 (L): N 121.587 121.587 123.466 -1.879 RESID 72 (L): HA 5.015 5.015 4.356 0.659 RESID 72 (L): C 176.107 176.107 175.449 0.658 RESID 72 (L): CA 52.707 52.707 53.449 -0.742 RESID 72 (L): CB 45.195 45.195 43.775 1.420 RESID 72 (L): H 7.281 7.281 7.450 -0.169 RESID 73 (L): N 123.878 123.878 120.925 2.953 RESID 73 (L): HA 4.683 4.683 4.623 0.060 RESID 73 (L): C 174.574 174.574 175.815 -1.241 RESID 73 (L): CA 52.707 52.707 53.765 -1.058 RESID 73 (L): CB 45.459 45.459 44.667 0.791 RESID 73 (L): H 8.790 8.790 7.755 1.035 RESID 74 (T): N 108.774 108.774 115.384 -6.610 RESID 74 (T): HA 5.283 5.283 4.455 0.828 RESID 74 (T): C 170.710 170.710 172.457 -1.747 RESID 74 (T): CA 58.769 58.769 62.003 -3.234 RESID 74 (T): CB 72.079 72.079 70.758 1.321 RESID 74 (T): H 8.798 8.798 8.293 0.505 RESID 75 (D): N 123.878 123.878 125.353 -1.475 RESID 75 (D): HA 5.542 5.542 4.967 0.575 RESID 75 (D): C 178.330 178.330 176.452 1.878 RESID 75 (D): CA 52.707 52.707 53.719 -1.012 RESID 75 (D): CB 42.297 42.297 42.300 -0.003 RESID 75 (D): H 8.368 8.368 8.730 -0.362 RESID 76 (G): N 109.407 109.407 111.099 -1.692 RESID 76 (G): C 173.430 173.430 174.589 -1.159 RESID 76 (G): CA 45.393 45.393 46.446 -1.053 RESID 76 (G): H 9.217 9.217 8.744 0.473 RESID 77 (E): N 122.228 122.228 117.595 4.633 RESID 77 (E): HA 4.896 4.896 4.887 0.009 RESID 77 (E): C 176.668 176.668 175.296 1.372 RESID 77 (E): CA 58.505 58.505 54.911 3.594 RESID 77 (E): CB 32.610 32.610 32.843 -0.233 RESID 77 (E): H 9.393 9.393 8.025 1.368 RESID 78 (W): N 124.818 124.818 118.634 6.184 RESID 78 (W): HA 5.032 5.032 4.965 0.067 RESID 78 (W): C 175.545 175.545 175.820 -0.275 RESID 78 (W): CA 57.714 57.714 55.025 2.689 RESID 78 (W): CB 32.544 32.544 29.974 2.570 RESID 78 (W): H 10.541 10.541 8.680 1.861 RESID 79 (V): N 125.756 125.756 120.468 5.288 RESID 79 (V): HA 5.248 5.248 4.011 1.237 RESID 79 (V): C 174.747 174.747 174.919 -0.172 RESID 79 (V): CA 60.765 60.765 61.725 -0.960 RESID 79 (V): CB 34.455 34.455 31.759 2.696 RESID 79 (V): H 9.838 9.838 8.294 1.544 RESID 80 (W): N 124.199 124.199 124.492 -0.293 RESID 80 (W): HA 5.679 5.679 4.580 1.099 RESID 80 (W): C 173.235 173.235 174.231 -0.996 RESID 80 (W): CA 57.055 57.055 54.664 2.391 RESID 80 (W): CB 32.478 32.478 30.495 1.983 RESID 80 (W): H 9.172 9.172 7.245 1.927 RESID 81 (V): N 120.547 120.547 119.978 0.569 RESID 81 (V): HA 4.208 4.208 4.148 0.060 RESID 81 (V): C 176.107 176.107 176.091 0.016 RESID 81 (V): CA 61.536 61.536 60.677 0.859 RESID 81 (V): CB 32.544 32.544 32.838 -0.294 RESID 81 (V): H 8.228 8.228 8.302 -0.074 RESID 82 (E): N 129.330 129.330 129.182 0.148 RESID 82 (E): HA 4.071 4.071 4.037 0.034 RESID 82 (E): C 176.128 176.128 176.929 -0.801 RESID 82 (E): CA 59.559 59.559 58.360 1.199 RESID 82 (E): CB 30.304 30.304 30.254 0.050 RESID 82 (E): H 8.592 8.592 8.212 0.380 RESID 83 (G): N 115.738 115.738 114.256 1.482 RESID 83 (G): C 176.236 176.236 174.143 2.093 RESID 83 (G): CA 45.195 45.195 45.295 -0.100 RESID 83 (G): H 9.123 9.123 8.791 0.332 RESID 84 (Y): N 120.121 120.121 121.077 -0.956 RESID 84 (Y): HA 4.389 4.389 4.431 -0.042 RESID 84 (Y): C 175.329 175.329 175.797 -0.468 RESID 84 (Y): CA 58.241 58.241 56.261 1.980 RESID 84 (Y): CB 36.234 36.234 37.123 -0.889 RESID 84 (Y): H 8.829 8.829 8.094 0.735 RESID 85 (E): N 121.404 121.404 119.692 1.712 RESID 85 (E): HA 2.983 2.983 3.815 -0.832 RESID 85 (E): C 178.848 178.848 178.476 0.372 RESID 85 (E): CA 60.416 60.416 59.035 1.381 RESID 85 (E): CB 27.536 27.536 28.691 -1.155 RESID 85 (E): H 9.141 9.141 8.515 0.626 RESID 86 (E): N 118.114 118.114 119.142 -1.028 RESID 86 (E): HA 3.927 3.927 4.105 -0.178 RESID 86 (E): C 176.776 176.776 177.657 -0.881 RESID 86 (E): CA 57.978 57.978 58.855 -0.877 RESID 86 (E): CB 29.249 29.249 29.599 -0.350 RESID 86 (E): H 8.604 8.604 8.547 0.057 RESID 87 (H): N 117.252 117.252 115.752 1.500 RESID 87 (H): HA 4.125 4.125 4.419 -0.294 RESID 87 (H): C 176.517 176.517 175.208 1.309 RESID 87 (H): CA 56.924 56.924 57.503 -0.579 RESID 87 (H): CB 32.742 32.742 29.610 3.132 RESID 87 (H): H 8.084 8.084 8.442 -0.358 RESID 88 (I): N 120.900 120.900 118.644 2.256 RESID 88 (I): HA 2.302 2.302 4.004 -1.702 RESID 88 (I): C 176.560 176.560 176.859 -0.299 RESID 88 (I): CA 64.040 64.040 62.754 1.286 RESID 88 (I): CB 37.222 37.222 38.206 -0.984 RESID 88 (I): H 7.186 7.186 7.139 0.047 RESID 89 (G): C 173.646 173.646 173.895 -0.249 RESID 89 (G): CA 45.261 45.261 45.066 0.196 RESID 90 (K): N 119.499 119.499 120.285 -0.786 RESID 90 (K): HA 4.373 4.373 4.584 -0.211 RESID 90 (K): C 175.567 175.567 175.595 -0.028 RESID 90 (K): CA 54.815 54.815 54.986 -0.171 RESID 90 (K): CB 33.730 33.730 34.381 -0.651 RESID 90 (K): H 7.124 7.124 7.858 -0.734 RESID 91 (Q): HA 4.465 4.465 4.475 -0.010 RESID 91 (Q): C 174.876 174.876 175.733 -0.857 RESID 91 (Q): CA 55.210 55.210 55.495 -0.285 RESID 91 (Q): CB 27.997 27.997 28.901 -0.904 RESID 92 (L): N 126.490 126.490 127.153 -0.663 RESID 92 (L): HA 4.649 4.649 4.786 -0.137 RESID 92 (L): C 174.315 174.315 175.915 -1.600 RESID 92 (L): CA 52.443 52.443 52.837 -0.394 RESID 92 (L): CB 43.087 43.087 42.754 0.333 RESID 92 (L): H 8.003 8.003 8.543 -0.540 RESID 93 (P): HA 4.343 4.343 4.288 0.055 RESID 93 (P): CB 31.556 31.556 31.808 -0.252 RESID 95 (N): HA 4.501 4.501 4.533 -0.032 RESID 95 (N): C 175.480 175.480 176.318 -0.838 RESID 95 (N): CA 54.749 54.749 54.400 0.349 RESID 95 (N): CB 37.156 37.156 38.306 -1.150 RESID 96 (Q): N 117.102 117.102 117.737 -0.635 RESID 96 (Q): HA 4.358 4.358 4.135 0.223 RESID 96 (Q): C 175.891 175.891 176.049 -0.158 RESID 96 (Q): CA 55.738 55.738 56.195 -0.457 RESID 96 (Q): CB 31.819 31.819 28.063 3.756 RESID 96 (Q): H 7.712 7.712 8.175 -0.463 RESID 97 (A): N 121.724 121.724 123.449 -1.725 RESID 97 (A): HA 3.979 3.979 4.079 -0.100 RESID 97 (A): C 178.481 178.481 177.146 1.335 RESID 97 (A): CA 53.563 53.563 52.772 0.791 RESID 97 (A): CB 19.827 19.827 18.979 0.848 RESID 97 (A): H 7.499 7.499 7.259 0.240 RESID 98 (R): N 123.817 123.817 123.703 0.114 RESID 98 (R): HA 3.964 3.964 3.971 -0.007 RESID 98 (R): C 172.199 172.199 173.928 -1.729 RESID 98 (R): CA 53.959 53.959 55.775 -1.816 RESID 98 (R): CB 30.040 30.040 30.043 -0.003 RESID 98 (R): H 10.810 10.810 8.398 2.412 RESID 99 (A): N 115.496 115.496 119.439 -3.943 RESID 99 (A): HA 5.074 5.074 3.557 1.517 RESID 99 (A): C 175.740 175.740 174.691 1.049 RESID 99 (A): CA 51.586 51.586 50.642 0.944 RESID 99 (A): CB 23.780 23.780 21.786 1.994 RESID 99 (A): H 6.200 6.200 6.854 -0.654 RESID 100 (W): N 120.396 120.396 117.988 2.408 RESID 100 (W): HA 4.999 4.999 5.068 -0.069 RESID 100 (W): C 174.358 174.358 174.976 -0.618 RESID 100 (W): CA 57.385 57.385 56.027 1.358 RESID 100 (W): CB 33.071 33.071 33.332 -0.261 RESID 100 (W): H 9.944 9.944 8.961 0.983 RESID 101 (S): N 121.404 121.404 113.257 8.147 RESID 101 (S): HA 3.720 3.720 5.114 -1.394 RESID 101 (S): C 175.653 175.653 175.753 -0.100 RESID 101 (S): CA 57.319 57.319 56.765 0.554 RESID 101 (S): CB 62.913 62.913 65.567 -2.654 RESID 101 (S): H 8.584 8.584 8.734 -0.150 RESID 102 (W): N 121.358 121.358 123.586 -2.228 RESID 102 (W): HA 4.569 4.569 4.473 0.096 RESID 102 (W): C 178.891 178.891 177.980 0.911 RESID 102 (W): CA 61.207 61.207 61.300 -0.093 RESID 102 (W): CB 28.854 28.854 29.559 -0.705 RESID 102 (W): H 8.796 8.796 9.155 -0.359 RESID 103 (E): N 119.671 119.671 118.230 1.441 RESID 103 (E): HA 4.052 4.052 4.209 -0.157 RESID 103 (E): C 177.747 177.747 178.758 -1.011 RESID 103 (E): CA 59.691 59.691 59.287 0.404 RESID 103 (E): CB 29.645 29.645 29.236 0.409 RESID 103 (E): H 8.363 8.363 8.814 -0.451 RESID 104 (F): N 121.862 121.862 121.081 0.781 RESID 104 (F): HA 4.203 4.203 4.472 -0.269 RESID 104 (F): C 177.855 177.855 176.599 1.256 RESID 104 (F): CA 61.338 61.338 60.601 0.737 RESID 104 (F): CB 39.199 39.199 39.967 -0.768 RESID 104 (F): H 8.178 8.178 8.157 0.021 RESID 105 (I): N 120.351 120.351 120.067 0.284 RESID 105 (I): HA 3.049 3.049 3.258 -0.209 RESID 105 (I): C 177.272 177.272 177.774 -0.502 RESID 105 (I): CA 65.557 65.557 65.589 -0.032 RESID 105 (I): CB 37.947 37.947 37.563 0.384 RESID 105 (I): H 8.084 8.084 8.153 -0.069 RESID 106 (K): N 117.443 117.443 118.157 -0.714 RESID 106 (K): HA 3.891 3.891 3.969 -0.078 RESID 106 (K): C 179.863 179.863 178.445 1.418 RESID 106 (K): CA 60.218 60.218 59.136 1.082 RESID 106 (K): CB 31.951 31.951 31.749 0.202 RESID 106 (K): H 8.928 8.928 7.782 1.146 RESID 107 (N): N 119.372 119.372 118.234 1.138 RESID 107 (N): HA 4.476 4.476 4.370 0.106 RESID 107 (N): C 177.769 177.769 177.543 0.226 RESID 107 (N): CA 56.067 56.067 55.782 0.285 RESID 107 (N): CB 37.947 37.947 38.573 -0.626 RESID 107 (N): H 8.303 8.303 7.653 0.650 RESID 108 (R): N 121.312 121.312 119.561 1.751 RESID 108 (R): HA 3.883 3.883 3.795 0.088 RESID 108 (R): C 178.567 178.567 178.355 0.212 RESID 108 (R): CA 58.439 58.439 58.029 0.410 RESID 108 (R): CB 29.381 29.381 29.385 -0.004 RESID 108 (R): H 7.851 7.851 7.979 -0.128 RESID 109 (L): N 117.390 117.390 118.912 -1.522 RESID 109 (L): HA 3.893 3.893 3.882 0.011 RESID 109 (L): C 178.870 178.870 178.950 -0.080 RESID 109 (L): CA 57.385 57.385 58.093 -0.708 RESID 109 (L): CB 41.439 41.439 41.600 -0.161 RESID 109 (L): H 7.625 7.625 7.299 0.326 RESID 110 (K): N 118.093 118.093 116.310 1.783 RESID 110 (K): HA 4.097 4.097 3.921 0.176 RESID 110 (K): C 178.913 178.913 177.794 1.119 RESID 110 (K): CA 58.505 58.505 59.203 -0.698 RESID 110 (K): CB 32.412 32.412 31.548 0.864 RESID 110 (K): H 7.481 7.481 7.635 -0.154 RESID 111 (E): N 118.819 118.819 118.250 0.569 RESID 111 (E): HA 4.073 4.073 4.063 0.010 RESID 111 (E): C 177.510 177.510 178.016 -0.506 RESID 111 (E): CA 57.846 57.846 58.749 -0.903 RESID 111 (E): CB 29.842 29.842 29.600 0.242 RESID 111 (E): H 7.855 7.855 7.410 0.445 RESID 112 (L): N 118.312 118.312 117.680 0.632 RESID 112 (L): HA 4.240 4.240 4.158 0.082 RESID 112 (L): C 176.733 176.733 177.326 -0.593 RESID 112 (L): CA 55.210 55.210 56.286 -1.076 RESID 112 (L): CB 42.362 42.362 42.719 -0.357 RESID 112 (L): H 7.614 7.614 7.280 0.334 RESID 113 (N): HA 4.618 4.618 4.790 -0.172 RESID 113 (N): C 173.883 173.883 174.107 -0.224 RESID 113 (N): CA 53.563 53.563 52.739 0.824 RESID 113 (N): CB 38.145 38.145 38.614 -0.469 N HA C CA CB H RESID 33 (K): 1.349 -0.293 1.369 0.551 -1.312 0.035 RESID 34 (E): 2.061 -0.220 1.603 -0.438 0.239 -0.280 RESID 35 (E): -0.041 -0.072 ----- -0.305 -1.132 -0.056 RESID 36 (K): -3.650 0.039 0.295 0.246 1.042 -0.279 RESID 37 (K): ----- -0.002 0.034 0.590 -1.232 ----- RESID 38 (V): 4.602 0.306 -0.385 1.892 0.264 -0.231 RESID 39 (R): 1.924 0.342 -1.940 0.107 2.347 0.423 RESID 40 (E): -3.425 0.424 1.189 -0.007 0.442 -0.225 RESID 41 (L): -1.179 -0.043 2.035 2.197 1.424 -0.472 RESID 42 (T): -3.723 -0.222 -0.089 0.699 -1.163 1.241 RESID 43 (P): ----- -0.113 1.168 0.444 -0.276 ----- RESID 44 (Q): -1.651 -0.097 1.185 0.596 0.282 -0.346 RESID 45 (E): 1.868 -0.324 -0.169 0.507 1.359 -0.596 RESID 46 (L): -0.085 -0.056 0.121 0.775 -0.964 0.634 RESID 47 (E): -1.235 0.048 0.186 -0.620 -0.379 -0.062 RESID 48 (L): 1.898 -0.073 -0.341 0.213 0.171 0.138 RESID 49 (F): -1.067 -0.554 -0.630 1.052 -0.252 0.982 RESID 50 (K): -2.973 -0.560 -0.618 0.572 0.652 0.300 RESID 51 (R): -1.142 -0.086 1.241 0.238 0.418 -0.599 RESID 52 (A): -0.239 -0.513 -0.425 0.715 1.457 1.106 RESID 53 (M): -3.619 0.066 -0.586 -2.028 -1.688 -0.548 RESID 54 (G): 1.076 ----- 0.264 1.315 ----- -0.173 RESID 55 (I): 0.088 0.385 0.043 0.162 -1.625 0.494 RESID 56 (T): 4.779 0.188 -0.698 0.579 1.089 1.722 RESID 58 (H): ----- 0.103 0.523 -1.534 0.995 ----- RESID 59 (N): -0.776 0.303 2.708 -0.179 0.139 -0.336 RESID 60 (Y): -0.933 -0.513 -0.006 1.080 0.021 0.490 RESID 61 (W): -1.994 0.067 1.398 -0.272 -0.286 0.210 RESID 62 (Q): 2.076 0.278 1.692 0.669 0.291 1.027 RESID 63 (W): 0.379 -0.158 0.929 0.770 0.136 0.154 RESID 64 (A): 5.674 -0.853 0.413 1.451 -0.507 1.192 RESID 65 (S): -1.971 0.009 0.470 -1.010 -0.849 0.104 RESID 66 (R): 0.585 -0.170 -0.836 -0.079 1.711 -0.154 RESID 67 (T): -5.619 0.300 -0.850 -0.697 1.175 -0.081 RESID 68 (N): -0.691 0.173 0.053 -0.299 -1.798 0.175 RESID 69 (N): -2.617 -0.595 -0.616 -1.001 -1.318 0.577 RESID 70 (F): 1.305 -0.681 0.160 0.724 -1.881 0.103 RESID 71 (K): 3.553 0.291 -0.348 -0.843 -0.754 0.436 RESID 72 (L): -1.879 0.659 0.658 -0.742 1.420 -0.169 RESID 73 (L): 2.953 0.060 -1.241 -1.058 0.791 1.035 RESID 74 (T): -6.610 0.828 -1.747 -3.234 1.321 0.505 RESID 75 (D): -1.475 0.575 1.878 -1.012 -0.003 -0.362 RESID 76 (G): -1.692 ----- -1.159 -1.053 ----- 0.473 RESID 77 (E): 4.633 0.009 1.372 3.594 -0.233 1.368 RESID 78 (W): 6.184 0.067 -0.275 2.689 2.570 1.861 RESID 79 (V): 5.288 1.237 -0.172 -0.960 2.696 1.544 RESID 80 (W): -0.293 1.099 -0.996 2.391 1.983 1.927 RESID 81 (V): 0.569 0.060 0.016 0.859 -0.294 -0.074 RESID 82 (E): 0.148 0.034 -0.801 1.199 0.050 0.380 RESID 83 (G): 1.482 ----- 2.093 -0.100 ----- 0.332 RESID 84 (Y): -0.956 -0.042 -0.468 1.980 -0.889 0.735 RESID 85 (E): 1.712 -0.832 0.372 1.381 -1.155 0.626 RESID 86 (E): -1.028 -0.178 -0.881 -0.877 -0.350 0.057 RESID 87 (H): 1.500 -0.294 1.309 -0.579 3.132 -0.358 RESID 88 (I): 2.256 -1.702 -0.299 1.286 -0.984 0.047 RESID 89 (G): ----- ----- -0.249 0.196 ----- ----- RESID 90 (K): -0.786 -0.211 -0.028 -0.171 -0.651 -0.734 RESID 91 (Q): ----- -0.010 -0.857 -0.285 -0.904 ----- RESID 92 (L): -0.663 -0.137 -1.600 -0.394 0.333 -0.540 RESID 93 (P): ----- 0.055 ----- ----- -0.252 ----- RESID 95 (N): ----- -0.032 -0.838 0.349 -1.150 ----- RESID 96 (Q): -0.635 0.223 -0.158 -0.457 3.756 -0.463 RESID 97 (A): -1.725 -0.100 1.335 0.791 0.848 0.240 RESID 98 (R): 0.114 -0.007 -1.729 -1.816 -0.003 2.412 RESID 99 (A): -3.943 1.517 1.049 0.944 1.994 -0.654 RESID 100 (W): 2.408 -0.069 -0.618 1.358 -0.261 0.983 RESID 101 (S): 8.147 -1.394 -0.100 0.554 -2.654 -0.150 RESID 102 (W): -2.228 0.096 0.911 -0.093 -0.705 -0.359 RESID 103 (E): 1.441 -0.157 -1.011 0.404 0.409 -0.451 RESID 104 (F): 0.781 -0.269 1.256 0.737 -0.768 0.021 RESID 105 (I): 0.284 -0.209 -0.502 -0.032 0.384 -0.069 RESID 106 (K): -0.714 -0.078 1.418 1.082 0.202 1.146 RESID 107 (N): 1.138 0.106 0.226 0.285 -0.626 0.650 RESID 108 (R): 1.751 0.088 0.212 0.410 -0.004 -0.128 RESID 109 (L): -1.522 0.011 -0.080 -0.708 -0.161 0.326 RESID 110 (K): 1.783 0.176 1.119 -0.698 0.864 -0.154 RESID 111 (E): 0.569 0.010 -0.506 -0.903 0.242 0.445 RESID 112 (L): 0.632 0.082 -0.593 -1.076 -0.357 0.334 RESID 113 (N): ----- -0.172 -0.224 0.824 -0.469 ----- DATA CS_STAT_INFO N RMS: 2.661 ppm Count: 72 Average Difference: -0.227 +/- 2.669 ppm DATA CS_STAT_INFO HA RMS: 0.470 ppm Count: 84 Average Difference: -0.001 +/- 0.473 ppm DATA CS_STAT_INFO C RMS: 0.995 ppm Count: 78 Average Difference: -0.130 +/- 0.992 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 79 Average Difference: -0.213 +/- 1.092 ppm DATA CS_STAT_INFO CB RMS: 1.216 ppm Count: 76 Average Difference: -0.090 +/- 1.220 ppm DATA CS_STAT_INFO HN RMS: 0.728 ppm Count: 72 Average Difference: -0.279 +/- 0.677 ppm