For BMRB entry 25068: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.322 4.322 4.354 -0.032 RESID 14 (P): C 176.783 176.783 176.549 0.234 RESID 14 (P): CA 64.643 64.643 63.714 0.929 RESID 14 (P): CB 33.114 33.114 32.144 0.970 RESID 15 (L): N 120.158 120.158 120.514 -0.356 RESID 15 (L): HA 4.238 4.238 4.526 -0.288 RESID 15 (L): C 176.361 176.361 176.005 0.356 RESID 15 (L): CA 55.395 55.395 53.939 1.456 RESID 15 (L): CB 42.619 42.619 41.481 1.138 RESID 15 (L): H 8.189 8.189 7.570 0.619 RESID 16 (A): N 124.269 124.269 122.154 2.115 RESID 16 (A): HA 3.496 3.496 4.904 -1.408 RESID 16 (A): C 175.124 175.124 175.027 0.097 RESID 16 (A): CA 51.457 51.457 49.762 1.695 RESID 16 (A): CB 18.105 18.105 19.720 -1.615 RESID 16 (A): H 7.500 7.500 7.278 0.222 RESID 17 (P): HA 4.157 4.157 4.525 -0.368 RESID 17 (P): C 176.396 176.396 175.909 0.487 RESID 17 (P): CA 63.588 63.588 62.270 1.318 RESID 17 (P): CB 32.850 32.850 32.416 0.434 RESID 18 (K): N 124.070 124.070 121.427 2.643 RESID 18 (K): HA 4.147 4.147 4.189 -0.042 RESID 18 (K): C 177.543 177.543 176.297 1.246 RESID 18 (K): CA 57.081 57.081 56.927 0.154 RESID 18 (K): CB 33.573 33.573 32.579 0.994 RESID 18 (K): H 8.886 8.886 8.304 0.582 RESID 19 (R): N 122.242 122.242 121.671 0.571 RESID 19 (R): HA 3.437 3.437 4.487 -1.050 RESID 19 (R): C 175.409 175.409 174.395 1.014 RESID 19 (R): CA 57.545 57.545 55.702 1.843 RESID 19 (R): CB 31.149 31.149 30.506 0.643 RESID 19 (R): H 8.286 8.286 8.319 -0.033 RESID 20 (A): N 123.176 123.176 123.962 -0.786 RESID 20 (A): HA 4.139 4.139 4.574 -0.435 RESID 20 (A): C 177.843 177.843 176.824 1.019 RESID 20 (A): CA 52.391 52.391 51.299 1.092 RESID 20 (A): CB 19.397 19.397 20.151 -0.754 RESID 20 (A): H 7.348 7.348 8.286 -0.938 RESID 21 (L): N 125.680 125.680 121.099 4.581 RESID 21 (L): HA 4.194 4.194 3.979 0.215 RESID 21 (L): C 177.091 177.091 176.494 0.597 RESID 21 (L): CA 55.472 55.472 54.589 0.883 RESID 21 (L): CB 43.931 43.931 42.449 1.482 RESID 21 (L): H 9.055 9.055 8.187 0.868 RESID 22 (S): N 116.686 116.686 113.466 3.220 RESID 22 (S): HA 4.427 4.427 4.811 -0.384 RESID 22 (S): C 174.241 174.241 175.870 -1.629 RESID 22 (S): CA 57.564 57.564 56.306 1.258 RESID 22 (S): CB 66.568 66.568 65.487 1.081 RESID 22 (S): H 7.549 7.549 7.800 -0.251 RESID 23 (A): N 123.382 123.382 126.477 -3.095 RESID 23 (A): HA 4.163 4.163 4.245 -0.082 RESID 23 (A): C 178.863 178.863 178.863 0.000 RESID 23 (A): CA 57.124 57.124 55.293 1.831 RESID 23 (A): CB 19.441 19.441 18.390 1.051 RESID 23 (A): H 9.035 9.035 8.937 0.098 RESID 24 (Y): N 115.979 115.979 120.079 -4.100 RESID 24 (Y): HA 2.590 2.590 4.217 -1.627 RESID 24 (Y): C 176.257 176.257 177.628 -1.371 RESID 24 (Y): CA 60.940 60.940 61.378 -0.438 RESID 24 (Y): CB 39.106 39.106 38.067 1.039 RESID 24 (Y): H 8.206 8.206 7.987 0.219 RESID 25 (M): N 116.391 116.391 117.517 -1.126 RESID 25 (M): HA 3.643 3.643 3.876 -0.233 RESID 25 (M): C 180.177 180.177 178.473 1.704 RESID 25 (M): CA 59.161 59.161 59.645 -0.484 RESID 25 (M): CB 32.748 32.748 32.419 0.329 RESID 25 (M): H 7.433 7.433 7.587 -0.154 RESID 26 (F): N 118.699 118.699 119.575 -0.876 RESID 26 (F): HA 4.063 4.063 4.130 -0.067 RESID 26 (F): C 178.055 178.055 178.208 -0.153 RESID 26 (F): CA 64.840 64.840 61.908 2.932 RESID 26 (F): CB 40.437 40.437 38.117 2.320 RESID 26 (F): H 7.982 7.982 8.677 -0.695 RESID 27 (Y): N 123.888 123.888 119.771 4.117 RESID 27 (Y): HA 3.576 3.576 4.137 -0.561 RESID 27 (Y): C 176.691 176.691 177.397 -0.706 RESID 27 (Y): CA 62.831 62.831 61.705 1.126 RESID 27 (Y): CB 39.238 39.238 38.102 1.136 RESID 27 (Y): H 7.843 7.843 8.654 -0.811 RESID 28 (V): N 119.501 119.501 119.457 0.044 RESID 28 (V): HA 2.912 2.912 3.269 -0.357 RESID 28 (V): C 177.067 177.067 177.753 -0.686 RESID 28 (V): CA 67.149 67.149 67.339 -0.190 RESID 28 (V): CB 32.599 32.599 31.160 1.439 RESID 28 (V): H 8.370 8.370 8.061 0.309 RESID 29 (K): N 114.512 114.512 118.699 -4.187 RESID 29 (K): HA 3.676 3.676 3.835 -0.159 RESID 29 (K): C 178.627 178.627 178.737 -0.110 RESID 29 (K): CA 60.349 60.349 59.695 0.654 RESID 29 (K): CB 33.278 33.278 31.690 1.588 RESID 29 (K): H 6.821 6.821 8.464 -1.643 RESID 30 (D): N 116.793 116.793 121.365 -4.572 RESID 30 (D): HA 4.466 4.466 4.418 0.048 RESID 30 (D): C 178.615 178.615 178.467 0.148 RESID 30 (D): CA 57.223 57.223 57.244 -0.021 RESID 30 (D): CB 42.066 42.066 40.407 1.659 RESID 30 (D): H 6.875 6.875 8.284 -1.409 RESID 31 (K): N 122.423 122.423 119.761 2.662 RESID 31 (K): HA 3.813 3.813 3.865 -0.052 RESID 31 (K): C 178.443 178.443 178.760 -0.317 RESID 31 (K): CA 57.494 57.494 58.805 -1.311 RESID 31 (K): CB 32.539 32.539 32.255 0.284 RESID 31 (K): H 8.910 8.910 8.105 0.805 RESID 32 (R): N 117.823 117.823 119.591 -1.768 RESID 32 (R): HA 3.540 3.540 4.021 -0.481 RESID 32 (R): C 176.951 176.951 178.521 -1.570 RESID 32 (R): CA 61.259 61.259 59.508 1.751 RESID 32 (R): CB 30.668 30.668 29.987 0.681 RESID 32 (R): H 8.501 8.501 7.906 0.595 RESID 33 (L): N 114.878 114.878 119.545 -4.667 RESID 33 (L): HA 3.871 3.871 3.870 0.001 RESID 33 (L): C 179.180 179.180 179.478 -0.298 RESID 33 (L): CA 58.377 58.377 58.014 0.362 RESID 33 (L): CB 42.429 42.429 41.448 0.981 RESID 33 (L): H 6.549 6.549 8.368 -1.819 RESID 34 (E): N 118.637 118.637 119.152 -0.515 RESID 34 (E): HA 3.866 3.866 4.054 -0.188 RESID 34 (E): C 178.988 178.988 179.304 -0.316 RESID 34 (E): CA 60.248 60.248 59.282 0.966 RESID 34 (E): CB 31.325 31.325 29.475 1.850 RESID 34 (E): H 7.135 7.135 8.079 -0.944 RESID 35 (I): N 119.142 119.142 119.841 -0.699 RESID 35 (I): HA 3.693 3.693 4.057 -0.364 RESID 35 (I): C 177.789 177.789 178.875 -1.086 RESID 35 (I): CA 65.753 65.753 64.868 0.885 RESID 35 (I): CB 38.940 38.940 37.856 1.083 RESID 35 (I): H 8.076 8.076 8.027 0.049 RESID 36 (I): N 116.296 116.296 119.264 -2.968 RESID 36 (I): HA 3.640 3.640 3.960 -0.320 RESID 36 (I): C 177.270 177.270 177.266 0.004 RESID 36 (I): CA 64.633 64.633 63.978 0.655 RESID 36 (I): CB 38.718 38.718 38.362 0.356 RESID 36 (I): H 7.754 7.754 7.963 -0.209 RESID 37 (K): N 119.626 119.626 118.471 1.155 RESID 37 (K): HA 3.922 3.922 4.104 -0.182 RESID 37 (K): C 178.129 178.129 177.899 0.230 RESID 37 (K): CA 59.996 59.996 58.562 1.434 RESID 37 (K): CB 33.487 33.487 32.558 0.929 RESID 37 (K): H 7.413 7.413 8.027 -0.614 RESID 38 (E): N 116.708 116.708 117.850 -1.142 RESID 38 (E): HA 4.060 4.060 4.278 -0.218 RESID 38 (E): C 177.004 177.004 176.889 0.115 RESID 38 (E): CA 59.070 59.070 57.402 1.668 RESID 38 (E): CB 31.665 31.665 30.620 1.045 RESID 38 (E): H 7.354 7.354 8.106 -0.752 RESID 39 (K): N 118.621 118.621 119.806 -1.185 RESID 39 (K): HA 4.690 4.690 4.839 -0.149 RESID 39 (K): C 172.792 172.792 174.892 -2.100 RESID 39 (K): CA 54.596 54.596 53.217 1.379 RESID 39 (K): CB 33.945 33.945 34.441 -0.496 RESID 39 (K): H 8.176 8.176 7.616 0.560 RESID 40 (P): HA 4.429 4.429 4.317 0.112 RESID 40 (P): C 179.829 179.829 177.582 2.247 RESID 40 (P): CA 66.040 66.040 64.368 1.671 RESID 40 (P): CB 32.606 32.606 32.056 0.550 RESID 41 (E): N 119.150 119.150 119.149 0.001 RESID 41 (E): HA 4.143 4.143 4.188 -0.045 RESID 41 (E): C 178.502 178.502 178.233 0.269 RESID 41 (E): CA 59.485 59.485 58.705 0.780 RESID 41 (E): CB 28.574 28.574 29.393 -0.819 RESID 41 (E): H 9.789 9.789 8.653 1.136 RESID 42 (L): N 121.443 121.443 120.153 1.290 RESID 42 (L): HA 4.185 4.185 4.680 -0.495 RESID 42 (L): C 177.815 177.815 178.037 -0.222 RESID 42 (L): CA 56.730 56.730 54.745 1.985 RESID 42 (L): CB 42.013 42.013 41.861 0.152 RESID 42 (L): H 8.312 8.312 7.588 0.724 RESID 43 (A): N 119.949 119.949 121.713 -1.764 RESID 43 (A): HA 3.746 3.746 3.997 -0.251 RESID 43 (A): C 178.635 178.635 177.871 0.764 RESID 43 (A): CA 56.164 56.164 54.335 1.829 RESID 43 (A): CB 19.670 19.670 18.353 1.317 RESID 43 (A): H 7.554 7.554 7.903 -0.349 RESID 44 (K): N 112.690 112.690 116.590 -3.900 RESID 44 (K): HA 4.232 4.232 4.404 -0.172 RESID 44 (K): C 175.949 175.949 175.714 0.235 RESID 44 (K): CA 56.987 56.987 55.719 1.268 RESID 44 (K): CB 33.345 33.345 32.156 1.189 RESID 44 (K): H 7.560 7.560 7.878 -0.319 RESID 45 (D): N 122.529 122.529 122.021 0.508 RESID 45 (D): HA 4.749 4.749 4.883 -0.134 RESID 45 (D): C 174.677 174.677 176.080 -1.403 RESID 45 (D): CA 53.030 53.030 52.986 0.044 RESID 45 (D): CB 41.549 41.549 40.457 1.092 RESID 45 (D): H 7.672 7.672 8.123 -0.451 RESID 46 (V): N 121.529 121.529 122.451 -0.922 RESID 46 (V): HA 3.639 3.639 3.561 0.078 RESID 46 (V): C 179.102 179.102 177.722 1.380 RESID 46 (V): CA 66.430 66.430 66.519 -0.089 RESID 46 (V): CB 32.650 32.650 31.687 0.963 RESID 46 (V): H 7.808 7.808 8.245 -0.437 RESID 47 (A): N 123.933 123.933 120.785 3.148 RESID 47 (A): HA 4.112 4.112 3.959 0.153 RESID 47 (A): C 180.665 180.665 179.599 1.066 RESID 47 (A): CA 55.822 55.822 55.174 0.648 RESID 47 (A): CB 19.129 19.129 18.195 0.934 RESID 47 (A): H 8.505 8.505 8.215 0.290 RESID 48 (Q): N 120.047 120.047 118.833 1.214 RESID 48 (Q): HA 4.033 4.033 4.091 -0.058 RESID 48 (Q): C 178.486 178.486 178.110 0.376 RESID 48 (Q): CA 59.436 59.436 58.376 1.060 RESID 48 (Q): CB 29.436 29.436 28.179 1.257 RESID 48 (Q): H 7.852 7.852 7.612 0.240 RESID 49 (V): N 119.185 119.185 116.839 2.346 RESID 49 (V): HA 3.424 3.424 3.564 -0.140 RESID 49 (V): C 177.519 177.519 177.982 -0.463 RESID 49 (V): CA 68.854 68.854 66.428 2.426 RESID 49 (V): CB 32.454 32.454 31.090 1.364 RESID 49 (V): H 7.984 7.984 7.958 0.026 RESID 50 (G): N 104.919 104.919 107.813 -2.894 RESID 50 (G): C 176.825 176.825 175.937 0.888 RESID 50 (G): CA 48.398 48.398 47.329 1.069 RESID 50 (G): H 8.020 8.020 8.329 -0.309 RESID 51 (K): N 123.422 123.422 122.502 0.920 RESID 51 (K): HA 4.032 4.032 4.096 -0.064 RESID 51 (K): C 179.332 179.332 179.143 0.189 RESID 51 (K): CA 60.246 60.246 58.946 1.300 RESID 51 (K): CB 33.626 33.626 32.009 1.617 RESID 51 (K): H 7.699 7.699 7.930 -0.231 RESID 52 (L): N 120.442 120.442 120.580 -0.138 RESID 52 (L): HA 4.041 4.041 4.005 0.036 RESID 52 (L): C 180.984 180.984 179.063 1.921 RESID 52 (L): CA 58.855 58.855 57.908 0.947 RESID 52 (L): CB 43.046 43.046 41.617 1.429 RESID 52 (L): H 8.088 8.088 7.879 0.209 RESID 53 (I): N 121.249 121.249 119.233 2.016 RESID 53 (I): HA 3.557 3.557 3.791 -0.234 RESID 53 (I): C 177.945 177.945 178.705 -0.760 RESID 53 (I): CA 67.431 67.431 62.912 4.519 RESID 53 (I): CB 38.887 38.887 36.016 2.871 RESID 53 (I): H 8.475 8.475 8.141 0.334 RESID 54 (G): N 107.755 107.755 108.075 -0.320 RESID 54 (G): C 177.691 177.691 176.498 1.193 RESID 54 (G): CA 48.997 48.997 47.707 1.290 RESID 54 (G): H 8.130 8.130 8.517 -0.387 RESID 55 (E): N 122.138 122.138 122.644 -0.506 RESID 55 (E): HA 4.032 4.032 3.968 0.064 RESID 55 (E): C 179.146 179.146 179.107 0.039 RESID 55 (E): CA 59.958 59.958 58.937 1.021 RESID 55 (E): CB 30.551 30.551 29.215 1.337 RESID 55 (E): H 8.089 8.089 8.188 -0.099 RESID 56 (A): N 122.985 122.985 121.400 1.585 RESID 56 (A): HA 4.107 4.107 4.125 -0.018 RESID 56 (A): C 181.177 181.177 179.532 1.645 RESID 56 (A): CA 56.414 56.414 54.734 1.680 RESID 56 (A): CB 19.948 19.948 18.395 1.552 RESID 56 (A): H 7.947 7.947 8.034 -0.087 RESID 57 (W): N 120.485 120.485 121.746 -1.261 RESID 57 (W): HA 3.940 3.940 4.410 -0.470 RESID 57 (W): C 178.537 178.537 178.817 -0.280 RESID 57 (W): CA 60.633 60.633 60.221 0.412 RESID 57 (W): CB 31.681 31.681 29.880 1.801 RESID 57 (W): H 8.910 8.910 8.085 0.825 RESID 58 (G): N 102.004 102.004 107.389 -5.385 RESID 58 (G): C 174.723 174.723 175.068 -0.345 RESID 58 (G): CA 47.091 47.091 46.141 0.950 RESID 58 (G): H 7.668 7.668 8.349 -0.681 RESID 59 (Q): N 116.202 116.202 117.389 -1.187 RESID 59 (Q): HA 4.259 4.259 4.328 -0.069 RESID 59 (Q): C 176.221 176.221 175.567 0.654 RESID 59 (Q): CA 55.967 55.967 54.679 1.288 RESID 59 (Q): CB 30.741 30.741 29.066 1.675 RESID 59 (Q): H 7.189 7.189 7.802 -0.613 RESID 60 (L): N 120.776 120.776 122.155 -1.379 RESID 60 (L): HA 4.185 4.185 4.410 -0.225 RESID 60 (L): C 177.372 177.372 176.669 0.703 RESID 60 (L): CA 56.061 56.061 55.130 0.930 RESID 60 (L): CB 43.696 43.696 43.021 0.675 RESID 60 (L): H 6.968 6.968 7.634 -0.666 RESID 61 (S): N 120.432 120.432 116.749 3.683 RESID 61 (S): HA 4.582 4.582 4.870 -0.288 RESID 61 (S): C 173.500 173.500 174.333 -0.833 RESID 61 (S): CA 57.204 57.204 55.973 1.231 RESID 61 (S): CB 63.980 63.980 63.701 0.279 RESID 61 (S): H 8.885 8.885 8.332 0.553 RESID 63 (A): HA 4.089 4.089 4.155 -0.066 RESID 63 (A): C 180.570 180.570 178.895 1.675 RESID 63 (A): CA 56.005 56.005 54.693 1.312 RESID 63 (A): CB 19.317 19.317 18.279 1.038 RESID 64 (Q): N 116.774 116.774 116.789 -0.015 RESID 64 (Q): HA 4.122 4.122 4.294 -0.172 RESID 64 (Q): C 178.275 178.275 178.371 -0.096 RESID 64 (Q): CA 58.622 58.622 57.938 0.684 RESID 64 (Q): CB 31.350 31.350 28.858 2.492 RESID 64 (Q): H 7.603 7.603 8.060 -0.457 RESID 65 (K): N 117.203 117.203 120.153 -2.950 RESID 65 (K): HA 4.129 4.129 4.222 -0.093 RESID 65 (K): C 178.449 178.449 178.732 -0.283 RESID 65 (K): CA 59.891 59.891 58.496 1.395 RESID 65 (K): CB 34.351 34.351 32.119 2.232 RESID 65 (K): H 7.810 7.810 8.066 -0.256 RESID 66 (A): N 122.218 122.218 122.473 -0.255 RESID 66 (A): HA 4.290 4.290 4.218 0.072 RESID 66 (A): C 176.135 176.135 176.778 -0.643 RESID 66 (A): CA 57.745 57.745 56.904 0.841 RESID 66 (A): CB 17.033 17.033 16.354 0.679 RESID 66 (A): H 7.469 7.469 8.152 -0.683 RESID 67 (P): HA 4.142 4.142 4.307 -0.165 RESID 67 (P): C 179.591 179.591 178.651 0.940 RESID 67 (P): CA 66.960 66.960 65.612 1.347 RESID 67 (P): CB 32.014 32.014 31.403 0.611 RESID 68 (Y): N 117.140 117.140 120.669 -3.529 RESID 68 (Y): HA 3.940 3.940 4.034 -0.094 RESID 68 (Y): C 177.733 177.733 177.847 -0.114 RESID 68 (Y): CA 63.505 63.505 62.048 1.457 RESID 68 (Y): CB 38.503 38.503 38.514 -0.011 RESID 68 (Y): H 7.268 7.268 8.340 -1.072 RESID 69 (E): N 120.747 120.747 118.289 2.458 RESID 69 (E): HA 4.253 4.253 3.883 0.370 RESID 69 (E): C 179.805 179.805 179.079 0.726 RESID 69 (E): CA 60.145 60.145 59.469 0.675 RESID 69 (E): CB 29.808 29.808 29.341 0.467 RESID 69 (E): H 8.048 8.048 8.518 -0.470 RESID 70 (K): N 120.938 120.938 119.935 1.003 RESID 70 (K): HA 4.020 4.020 3.982 0.038 RESID 70 (K): C 178.740 178.740 179.309 -0.569 RESID 70 (K): CA 60.202 60.202 59.179 1.023 RESID 70 (K): CB 32.419 32.419 32.120 0.299 RESID 70 (K): H 8.301 8.301 8.126 0.175 RESID 71 (K): N 118.427 118.427 118.585 -0.158 RESID 71 (K): HA 3.528 3.528 4.111 -0.583 RESID 71 (K): C 179.280 179.280 178.862 0.418 RESID 71 (K): CA 61.146 61.146 58.687 2.459 RESID 71 (K): CB 32.196 32.196 32.080 0.116 RESID 71 (K): H 7.234 7.234 8.360 -1.126 RESID 72 (A): N 122.126 122.126 122.259 -0.133 RESID 72 (A): HA 4.357 4.357 3.953 0.404 RESID 72 (A): C 180.468 180.468 179.970 0.498 RESID 72 (A): CA 56.457 56.457 55.092 1.365 RESID 72 (A): CB 19.562 19.562 17.728 1.834 RESID 72 (A): H 7.890 7.890 7.870 0.020 RESID 73 (Q): N 121.659 121.659 119.008 2.651 RESID 73 (Q): HA 4.029 4.029 4.026 0.003 RESID 73 (Q): C 179.576 179.576 178.255 1.321 RESID 73 (Q): CA 60.427 60.427 58.927 1.500 RESID 73 (Q): CB 28.732 28.732 28.832 -0.100 RESID 73 (Q): H 8.353 8.353 8.238 0.115 RESID 74 (L): N 119.752 119.752 120.691 -0.939 RESID 74 (L): HA 4.046 4.046 3.833 0.213 RESID 74 (L): C 180.424 180.424 179.117 1.307 RESID 74 (L): CA 58.675 58.675 58.001 0.674 RESID 74 (L): CB 42.376 42.376 41.564 0.812 RESID 74 (L): H 8.160 8.160 8.252 -0.092 RESID 75 (D): N 122.159 122.159 118.928 3.231 RESID 75 (D): HA 4.988 4.988 4.397 0.591 RESID 75 (D): C 178.046 178.046 178.470 -0.424 RESID 75 (D): CA 58.191 58.191 57.675 0.516 RESID 75 (D): CB 42.958 42.958 40.817 2.141 RESID 75 (D): H 8.361 8.361 8.507 -0.146 RESID 76 (K): N 119.861 119.861 120.383 -0.522 RESID 76 (K): HA 3.988 3.988 4.116 -0.128 RESID 76 (K): C 179.668 179.668 179.266 0.402 RESID 76 (K): CA 60.984 60.984 59.346 1.638 RESID 76 (K): CB 33.124 33.124 32.519 0.605 RESID 76 (K): H 7.940 7.940 7.726 0.214 RESID 77 (V): N 121.485 121.485 119.846 1.639 RESID 77 (V): HA 3.687 3.687 3.558 0.129 RESID 77 (V): C 178.070 178.070 177.765 0.305 RESID 77 (V): CA 67.359 67.359 66.644 0.715 RESID 77 (V): CB 32.645 32.645 31.703 0.942 RESID 77 (V): H 7.401 7.401 8.518 -1.117 RESID 78 (R): N 121.960 121.960 119.607 2.353 RESID 78 (R): HA 4.010 4.010 3.911 0.099 RESID 78 (R): C 179.144 179.144 178.838 0.306 RESID 78 (R): CA 60.598 60.598 59.823 0.775 RESID 78 (R): CB 28.352 28.352 30.073 -1.722 RESID 78 (R): H 7.813 7.813 8.096 -0.283 RESID 79 (Y): N 120.411 120.411 120.092 0.319 RESID 79 (Y): HA 3.878 3.878 4.141 -0.263 RESID 79 (Y): C 176.080 176.080 177.232 -1.152 RESID 79 (Y): CA 63.669 63.669 60.050 3.619 RESID 79 (Y): CB 39.758 39.758 38.064 1.694 RESID 79 (Y): H 8.608 8.608 8.727 -0.119 RESID 80 (S): N 113.726 113.726 114.242 -0.516 RESID 80 (S): HA 3.880 3.880 3.710 0.170 RESID 80 (S): C 176.794 176.794 176.841 -0.047 RESID 80 (S): CA 62.969 62.969 61.843 1.126 RESID 80 (S): CB 63.605 63.605 62.884 0.721 RESID 80 (S): H 8.234 8.234 7.980 0.254 RESID 81 (K): N 121.920 121.920 120.146 1.774 RESID 81 (K): HA 4.029 4.029 4.210 -0.181 RESID 81 (K): C 179.342 179.342 179.239 0.103 RESID 81 (K): CA 60.138 60.138 59.005 1.133 RESID 81 (K): CB 33.238 33.238 31.981 1.257 RESID 81 (K): H 7.958 7.958 8.171 -0.213 RESID 82 (E): N 119.515 119.515 119.786 -0.271 RESID 82 (E): HA 3.945 3.945 4.072 -0.127 RESID 82 (E): C 180.689 180.689 179.088 1.601 RESID 82 (E): CA 60.920 60.920 59.530 1.390 RESID 82 (E): CB 30.885 30.885 29.428 1.457 RESID 82 (E): H 8.310 8.310 7.890 0.420 RESID 83 (I): N 121.362 121.362 120.132 1.230 RESID 83 (I): HA 3.889 3.889 3.682 0.207 RESID 83 (I): C 177.207 177.207 177.790 -0.583 RESID 83 (I): CA 62.754 62.754 63.480 -0.726 RESID 83 (I): CB 37.651 37.651 37.894 -0.243 RESID 83 (I): H 8.887 8.887 8.118 0.769 RESID 84 (E): N 122.327 122.327 120.406 1.921 RESID 84 (E): HA 4.028 4.028 3.853 0.175 RESID 84 (E): C 179.047 179.047 179.093 -0.046 RESID 84 (E): CA 60.045 60.045 60.213 -0.168 RESID 84 (E): CB 30.099 30.099 29.326 0.773 RESID 84 (E): H 7.289 7.289 8.145 -0.856 RESID 85 (E): N 118.046 118.046 119.042 -0.996 RESID 85 (E): HA 3.966 3.966 4.076 -0.110 RESID 85 (E): C 178.614 178.614 179.399 -0.785 RESID 85 (E): CA 59.997 59.997 59.289 0.708 RESID 85 (E): CB 30.453 30.453 29.553 0.900 RESID 85 (E): H 7.545 7.545 8.122 -0.577 RESID 86 (Y): N 121.050 121.050 119.199 1.851 RESID 86 (Y): HA 4.094 4.094 4.260 -0.166 RESID 86 (Y): C 177.815 177.815 178.135 -0.320 RESID 86 (Y): CA 62.072 62.072 61.829 0.243 RESID 86 (Y): CB 39.954 39.954 38.308 1.646 RESID 86 (Y): H 8.277 8.277 8.400 -0.123 RESID 87 (R): N 118.353 118.353 118.697 -0.344 RESID 87 (R): HA 3.877 3.877 3.976 -0.099 RESID 87 (R): C 178.067 178.067 178.601 -0.534 RESID 87 (R): CA 59.513 59.513 59.389 0.124 RESID 87 (R): CB 31.053 31.053 30.302 0.751 RESID 87 (R): H 8.249 8.249 8.485 -0.236 RESID 88 (K): N 118.205 118.205 120.332 -2.127 RESID 88 (K): HA 3.982 3.982 4.122 -0.140 RESID 88 (K): C 178.050 178.050 177.548 0.502 RESID 88 (K): CA 59.265 59.265 58.592 0.673 RESID 88 (K): CB 33.499 33.499 32.628 0.871 RESID 88 (K): H 7.465 7.465 7.909 -0.444 RESID 89 (K): N 118.341 118.341 115.809 2.532 RESID 89 (K): HA 4.084 4.084 4.492 -0.408 RESID 89 (K): C 176.691 176.691 175.944 0.747 RESID 89 (K): CA 58.188 58.188 55.382 2.806 RESID 89 (K): CB 33.809 33.809 32.343 1.466 RESID 89 (K): H 7.580 7.580 7.753 -0.173 RESID 90 (N): N 117.604 117.604 119.681 -2.077 RESID 90 (N): HA 4.563 4.563 4.752 -0.189 RESID 90 (N): C 174.419 174.419 174.822 -0.403 RESID 90 (N): CA 54.433 54.433 52.392 2.041 RESID 90 (N): CB 40.182 40.182 39.623 0.559 RESID 90 (N): H 7.741 7.741 7.713 0.028 RESID 91 (Q): N 111.990 111.990 117.921 -5.931 RESID 91 (Q): HA 4.213 4.213 4.066 0.147 RESID 91 (Q): C 174.970 174.970 175.215 -0.245 RESID 91 (Q): CA 57.011 57.011 56.913 0.098 RESID 91 (Q): CB 30.358 30.358 28.207 2.151 RESID 91 (Q): H 7.925 7.925 8.513 -0.588 N HA C CA CB H RESID 15 (L): -0.356 -0.288 0.356 1.456 1.138 0.619 RESID 16 (A): 2.115 -1.408 0.097 1.695 -1.615 0.222 RESID 17 (P): ----- -0.368 0.487 1.318 0.434 ----- RESID 18 (K): 2.643 -0.042 1.246 0.154 0.994 0.582 RESID 19 (R): 0.571 -1.050 1.014 1.843 0.643 -0.033 RESID 20 (A): -0.786 -0.435 1.019 1.092 -0.754 -0.938 RESID 21 (L): 4.581 0.215 0.597 0.883 1.482 0.868 RESID 22 (S): 3.220 -0.384 -1.629 1.258 1.081 -0.251 RESID 23 (A): -3.095 -0.082 0.000 1.831 1.051 0.098 RESID 24 (Y): -4.100 -1.627 -1.371 -0.438 1.039 0.219 RESID 25 (M): -1.126 -0.233 1.704 -0.484 0.329 -0.154 RESID 26 (F): -0.876 -0.067 -0.153 2.932 2.320 -0.695 RESID 27 (Y): 4.117 -0.561 -0.706 1.126 1.136 -0.811 RESID 28 (V): 0.044 -0.357 -0.686 -0.190 1.439 0.309 RESID 29 (K): -4.187 -0.159 -0.110 0.654 1.588 -1.643 RESID 30 (D): -4.572 0.048 0.148 -0.021 1.659 -1.409 RESID 31 (K): 2.662 -0.052 -0.317 -1.311 0.284 0.805 RESID 32 (R): -1.768 -0.481 -1.570 1.751 0.681 0.595 RESID 33 (L): -4.667 0.001 -0.298 0.362 0.981 -1.819 RESID 34 (E): -0.515 -0.188 -0.316 0.966 1.850 -0.944 RESID 35 (I): -0.699 -0.364 -1.086 0.885 1.083 0.049 RESID 36 (I): -2.968 -0.320 0.004 0.655 0.356 -0.209 RESID 37 (K): 1.155 -0.182 0.230 1.434 0.929 -0.614 RESID 38 (E): -1.142 -0.218 0.115 1.668 1.045 -0.752 RESID 39 (K): -1.185 -0.149 -2.100 1.379 -0.496 0.560 RESID 40 (P): ----- 0.112 2.247 1.671 0.550 ----- RESID 41 (E): 0.001 -0.045 0.269 0.780 -0.819 1.136 RESID 42 (L): 1.290 -0.495 -0.222 1.985 0.152 0.724 RESID 43 (A): -1.764 -0.251 0.764 1.829 1.317 -0.349 RESID 44 (K): -3.900 -0.172 0.235 1.268 1.189 -0.319 RESID 45 (D): 0.508 -0.134 -1.403 0.044 1.092 -0.451 RESID 46 (V): -0.922 0.078 1.380 -0.089 0.963 -0.437 RESID 47 (A): 3.148 0.153 1.066 0.648 0.934 0.290 RESID 48 (Q): 1.214 -0.058 0.376 1.060 1.257 0.240 RESID 49 (V): 2.346 -0.140 -0.463 2.426 1.364 0.026 RESID 50 (G): -2.894 ----- 0.888 1.069 ----- -0.309 RESID 51 (K): 0.920 -0.064 0.189 1.300 1.617 -0.231 RESID 52 (L): -0.138 0.036 1.921 0.947 1.429 0.209 RESID 53 (I): 2.016 -0.234 -0.760 4.519 2.871 0.334 RESID 54 (G): -0.320 ----- 1.193 1.290 ----- -0.387 RESID 55 (E): -0.506 0.064 0.039 1.021 1.337 -0.099 RESID 56 (A): 1.585 -0.018 1.645 1.680 1.552 -0.087 RESID 57 (W): -1.261 -0.470 -0.280 0.412 1.801 0.825 RESID 58 (G): -5.385 ----- -0.345 0.950 ----- -0.681 RESID 59 (Q): -1.187 -0.069 0.654 1.288 1.675 -0.613 RESID 60 (L): -1.379 -0.225 0.703 0.930 0.675 -0.666 RESID 61 (S): 3.683 -0.288 -0.833 1.231 0.279 0.553 RESID 63 (A): ----- -0.066 1.675 1.312 1.038 ----- RESID 64 (Q): -0.015 -0.172 -0.096 0.684 2.492 -0.457 RESID 65 (K): -2.950 -0.093 -0.283 1.395 2.232 -0.256 RESID 66 (A): -0.255 0.072 -0.643 0.841 0.679 -0.683 RESID 67 (P): ----- -0.165 0.940 1.347 0.611 ----- RESID 68 (Y): -3.529 -0.094 -0.114 1.457 -0.011 -1.072 RESID 69 (E): 2.458 0.370 0.726 0.675 0.467 -0.470 RESID 70 (K): 1.003 0.038 -0.569 1.023 0.299 0.175 RESID 71 (K): -0.158 -0.583 0.418 2.459 0.116 -1.126 RESID 72 (A): -0.133 0.404 0.498 1.365 1.834 0.020 RESID 73 (Q): 2.651 0.003 1.321 1.500 -0.100 0.115 RESID 74 (L): -0.939 0.213 1.307 0.674 0.812 -0.092 RESID 75 (D): 3.231 0.591 -0.424 0.516 2.141 -0.146 RESID 76 (K): -0.522 -0.128 0.402 1.638 0.605 0.214 RESID 77 (V): 1.639 0.129 0.305 0.715 0.942 -1.117 RESID 78 (R): 2.353 0.099 0.306 0.775 -1.722 -0.283 RESID 79 (Y): 0.319 -0.263 -1.152 3.619 1.694 -0.119 RESID 80 (S): -0.516 0.170 -0.047 1.126 0.721 0.254 RESID 81 (K): 1.774 -0.181 0.103 1.133 1.257 -0.213 RESID 82 (E): -0.271 -0.127 1.601 1.390 1.457 0.420 RESID 83 (I): 1.230 0.207 -0.583 -0.726 -0.243 0.769 RESID 84 (E): 1.921 0.175 -0.046 -0.168 0.773 -0.856 RESID 85 (E): -0.996 -0.110 -0.785 0.708 0.900 -0.577 RESID 86 (Y): 1.851 -0.166 -0.320 0.243 1.646 -0.123 RESID 87 (R): -0.344 -0.099 -0.534 0.124 0.751 -0.236 RESID 88 (K): -2.127 -0.140 0.502 0.673 0.871 -0.444 RESID 89 (K): 2.532 -0.408 0.747 2.806 1.466 -0.173 RESID 90 (N): -2.077 -0.189 -0.403 2.041 0.559 0.028 RESID 91 (Q): -5.931 0.147 -0.245 0.098 2.151 -0.588 DATA CS_STAT_INFO N RMS: 2.339 ppm Count: 72 Average Difference: 0.162 +/- 2.349 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 79 Average Difference: 0.119 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.877 ppm Count: 77 Average Difference: -0.140 +/- 0.871 ppm DATA CS_STAT_INFO CA RMS: 1.410 ppm Count: 77 Average Difference: -1.085 +/- 0.907 ppm DATA CS_STAT_INFO CB RMS: 1.248 ppm Count: 74 Average Difference: -0.937 +/- 0.831 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 72 Average Difference: 0.176 +/- 0.599 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.322 4.322 4.330 -0.008 RESID 14 (P): C 176.783 176.783 176.861 -0.078 RESID 14 (P): CA 64.643 64.643 63.950 0.693 RESID 14 (P): CB 33.114 33.114 32.072 1.042 RESID 15 (L): N 120.158 120.158 119.008 1.150 RESID 15 (L): HA 4.238 4.238 4.658 -0.420 RESID 15 (L): C 176.361 176.361 175.803 0.558 RESID 15 (L): CA 55.395 55.395 54.160 1.234 RESID 15 (L): CB 42.619 42.619 41.097 1.522 RESID 15 (L): H 8.189 8.189 7.770 0.419 RESID 16 (A): N 124.269 124.269 122.801 1.468 RESID 16 (A): HA 3.496 3.496 4.749 -1.253 RESID 16 (A): C 175.124 175.124 175.495 -0.371 RESID 16 (A): CA 51.457 51.457 50.167 1.290 RESID 16 (A): CB 18.105 18.105 19.038 -0.933 RESID 16 (A): H 7.500 7.500 7.307 0.193 RESID 17 (P): HA 4.157 4.157 4.433 -0.276 RESID 17 (P): C 176.396 176.396 175.954 0.442 RESID 17 (P): CA 63.588 63.588 62.368 1.220 RESID 17 (P): CB 32.850 32.850 32.041 0.809 RESID 18 (K): N 124.070 124.070 120.582 3.488 RESID 18 (K): HA 4.147 4.147 4.285 -0.138 RESID 18 (K): C 177.543 177.543 175.689 1.854 RESID 18 (K): CA 57.081 57.081 56.546 0.535 RESID 18 (K): CB 33.573 33.573 33.133 0.440 RESID 18 (K): H 8.886 8.886 8.310 0.576 RESID 19 (R): N 122.242 122.242 119.197 3.045 RESID 19 (R): HA 3.437 3.437 4.506 -1.069 RESID 19 (R): C 175.409 175.409 174.240 1.169 RESID 19 (R): CA 57.545 57.545 55.399 2.146 RESID 19 (R): CB 31.149 31.149 30.715 0.434 RESID 19 (R): H 8.286 8.286 8.181 0.105 RESID 20 (A): N 123.176 123.176 123.747 -0.571 RESID 20 (A): HA 4.139 4.139 4.614 -0.475 RESID 20 (A): C 177.843 177.843 175.909 1.934 RESID 20 (A): CA 52.391 52.391 51.452 0.939 RESID 20 (A): CB 19.397 19.397 20.405 -1.008 RESID 20 (A): H 7.348 7.348 8.140 -0.792 RESID 21 (L): N 125.680 125.680 121.077 4.603 RESID 21 (L): HA 4.194 4.194 4.532 -0.338 RESID 21 (L): C 177.091 177.091 176.510 0.581 RESID 21 (L): CA 55.472 55.472 54.253 1.219 RESID 21 (L): CB 43.931 43.931 43.391 0.540 RESID 21 (L): H 9.055 9.055 8.257 0.798 RESID 22 (S): N 116.686 116.686 114.713 1.973 RESID 22 (S): HA 4.427 4.427 4.619 -0.192 RESID 22 (S): C 174.241 174.241 175.213 -0.972 RESID 22 (S): CA 57.564 57.564 57.120 0.444 RESID 22 (S): CB 66.568 66.568 65.185 1.383 RESID 22 (S): H 7.549 7.549 8.053 -0.504 RESID 23 (A): N 123.382 123.382 123.659 -0.277 RESID 23 (A): HA 4.163 4.163 3.808 0.355 RESID 23 (A): C 178.863 178.863 178.770 0.093 RESID 23 (A): CA 57.124 57.124 54.337 2.787 RESID 23 (A): CB 19.441 19.441 18.046 1.395 RESID 23 (A): H 9.035 9.035 8.819 0.216 RESID 24 (Y): N 115.979 115.979 116.909 -0.930 RESID 24 (Y): HA 2.590 2.590 4.265 -1.675 RESID 24 (Y): C 176.257 176.257 177.784 -1.527 RESID 24 (Y): CA 60.940 60.940 61.482 -0.542 RESID 24 (Y): CB 39.106 39.106 38.232 0.874 RESID 24 (Y): H 8.206 8.206 8.184 0.022 RESID 25 (M): N 116.391 116.391 118.571 -2.180 RESID 25 (M): HA 3.643 3.643 4.072 -0.429 RESID 25 (M): C 180.177 180.177 178.397 1.780 RESID 25 (M): CA 59.161 59.161 58.449 0.712 RESID 25 (M): CB 32.748 32.748 31.758 0.990 RESID 25 (M): H 7.433 7.433 7.683 -0.250 RESID 26 (F): N 118.699 118.699 120.173 -1.474 RESID 26 (F): HA 4.063 4.063 4.099 -0.036 RESID 26 (F): C 178.055 178.055 177.577 0.478 RESID 26 (F): CA 64.840 64.840 62.700 2.140 RESID 26 (F): CB 40.437 40.437 38.789 1.648 RESID 26 (F): H 7.982 7.982 7.753 0.229 RESID 27 (Y): N 123.888 123.888 117.566 6.322 RESID 27 (Y): HA 3.576 3.576 4.147 -0.571 RESID 27 (Y): C 176.691 176.691 178.044 -1.353 RESID 27 (Y): CA 62.831 62.831 61.054 1.776 RESID 27 (Y): CB 39.238 39.238 37.819 1.419 RESID 27 (Y): H 7.843 7.843 7.670 0.173 RESID 28 (V): N 119.501 119.501 119.815 -0.314 RESID 28 (V): HA 2.912 2.912 3.491 -0.579 RESID 28 (V): C 177.067 177.067 177.847 -0.780 RESID 28 (V): CA 67.149 67.149 67.129 0.020 RESID 28 (V): CB 32.599 32.599 31.477 1.122 RESID 28 (V): H 8.370 8.370 7.969 0.401 RESID 29 (K): N 114.512 114.512 118.717 -4.205 RESID 29 (K): HA 3.676 3.676 3.902 -0.226 RESID 29 (K): C 178.627 178.627 178.764 -0.137 RESID 29 (K): CA 60.349 60.349 59.622 0.727 RESID 29 (K): CB 33.278 33.278 31.768 1.510 RESID 29 (K): H 6.821 6.821 8.267 -1.446 RESID 30 (D): N 116.793 116.793 121.417 -4.624 RESID 30 (D): HA 4.466 4.466 4.197 0.269 RESID 30 (D): C 178.615 178.615 178.255 0.360 RESID 30 (D): CA 57.223 57.223 58.037 -0.814 RESID 30 (D): CB 42.066 42.066 40.436 1.630 RESID 30 (D): H 6.875 6.875 8.098 -1.224 RESID 31 (K): N 122.423 122.423 119.949 2.474 RESID 31 (K): HA 3.813 3.813 3.854 -0.041 RESID 31 (K): C 178.443 178.443 178.941 -0.498 RESID 31 (K): CA 57.494 57.494 59.372 -1.878 RESID 31 (K): CB 32.539 32.539 32.389 0.151 RESID 31 (K): H 8.910 8.910 8.014 0.896 RESID 32 (R): N 117.823 117.823 118.964 -1.141 RESID 32 (R): HA 3.540 3.540 3.972 -0.432 RESID 32 (R): C 176.951 176.951 178.871 -1.920 RESID 32 (R): CA 61.259 61.259 59.457 1.802 RESID 32 (R): CB 30.668 30.668 30.130 0.538 RESID 32 (R): H 8.501 8.501 8.033 0.468 RESID 33 (L): N 114.878 114.878 120.811 -5.933 RESID 33 (L): HA 3.871 3.871 3.820 0.051 RESID 33 (L): C 179.180 179.180 179.204 -0.024 RESID 33 (L): CA 58.377 58.377 58.076 0.301 RESID 33 (L): CB 42.429 42.429 41.609 0.820 RESID 33 (L): H 6.549 6.549 8.164 -1.615 RESID 34 (E): N 118.637 118.637 119.086 -0.449 RESID 34 (E): HA 3.866 3.866 3.956 -0.090 RESID 34 (E): C 178.988 178.988 179.310 -0.322 RESID 34 (E): CA 60.248 60.248 59.586 0.662 RESID 34 (E): CB 31.325 31.325 29.476 1.849 RESID 34 (E): H 7.135 7.135 7.971 -0.836 RESID 35 (I): N 119.142 119.142 119.671 -0.529 RESID 35 (I): HA 3.693 3.693 3.916 -0.223 RESID 35 (I): C 177.789 177.789 178.988 -1.199 RESID 35 (I): CA 65.753 65.753 65.302 0.451 RESID 35 (I): CB 38.940 38.940 37.900 1.040 RESID 35 (I): H 8.076 8.076 8.268 -0.192 RESID 36 (I): N 116.296 116.296 118.651 -2.355 RESID 36 (I): HA 3.640 3.640 4.036 -0.396 RESID 36 (I): C 177.270 177.270 177.523 -0.253 RESID 36 (I): CA 64.633 64.633 63.969 0.664 RESID 36 (I): CB 38.718 38.718 37.983 0.735 RESID 36 (I): H 7.754 7.754 8.203 -0.449 RESID 37 (K): N 119.626 119.626 120.056 -0.430 RESID 37 (K): HA 3.922 3.922 4.133 -0.211 RESID 37 (K): C 178.129 178.129 178.129 0.000 RESID 37 (K): CA 59.996 59.996 58.632 1.364 RESID 37 (K): CB 33.487 33.487 32.664 0.823 RESID 37 (K): H 7.413 7.413 7.798 -0.385 RESID 38 (E): N 116.708 116.708 116.457 0.251 RESID 38 (E): HA 4.060 4.060 4.324 -0.264 RESID 38 (E): C 177.004 177.004 177.228 -0.224 RESID 38 (E): CA 59.070 59.070 57.489 1.581 RESID 38 (E): CB 31.665 31.665 30.866 0.799 RESID 38 (E): H 7.354 7.354 8.087 -0.733 RESID 39 (K): N 118.621 118.621 120.406 -1.785 RESID 39 (K): HA 4.690 4.690 4.872 -0.182 RESID 39 (K): C 172.792 172.792 175.147 -2.355 RESID 39 (K): CA 54.596 54.596 52.993 1.603 RESID 39 (K): CB 33.945 33.945 34.059 -0.114 RESID 39 (K): H 8.176 8.176 7.771 0.405 RESID 40 (P): HA 4.429 4.429 4.390 0.039 RESID 40 (P): C 179.829 179.829 178.542 1.287 RESID 40 (P): CA 66.040 66.040 64.703 1.337 RESID 40 (P): CB 32.606 32.606 31.897 0.709 RESID 41 (E): N 119.150 119.150 120.753 -1.603 RESID 41 (E): HA 4.143 4.143 4.163 -0.020 RESID 41 (E): C 178.502 178.502 177.913 0.589 RESID 41 (E): CA 59.485 59.485 59.142 0.343 RESID 41 (E): CB 28.574 28.574 29.217 -0.643 RESID 41 (E): H 9.789 9.789 8.818 0.971 RESID 42 (L): N 121.443 121.443 119.047 2.396 RESID 42 (L): HA 4.185 4.185 4.742 -0.557 RESID 42 (L): C 177.815 177.815 177.599 0.216 RESID 42 (L): CA 56.730 56.730 54.415 2.315 RESID 42 (L): CB 42.013 42.013 41.699 0.314 RESID 42 (L): H 8.312 8.312 7.623 0.689 RESID 43 (A): N 119.949 119.949 122.774 -2.825 RESID 43 (A): HA 3.746 3.746 3.988 -0.242 RESID 43 (A): C 178.635 178.635 177.593 1.042 RESID 43 (A): CA 56.164 56.164 54.502 1.661 RESID 43 (A): CB 19.670 19.670 18.613 1.057 RESID 43 (A): H 7.554 7.554 7.550 0.004 RESID 44 (K): N 112.690 112.690 115.255 -2.565 RESID 44 (K): HA 4.232 4.232 4.434 -0.203 RESID 44 (K): C 175.949 175.949 175.740 0.209 RESID 44 (K): CA 56.987 56.987 55.471 1.516 RESID 44 (K): CB 33.345 33.345 32.006 1.339 RESID 44 (K): H 7.560 7.560 7.792 -0.232 RESID 45 (D): N 122.529 122.529 122.764 -0.235 RESID 45 (D): HA 4.749 4.749 4.875 -0.126 RESID 45 (D): C 174.677 174.677 176.074 -1.397 RESID 45 (D): CA 53.030 53.030 52.799 0.231 RESID 45 (D): CB 41.549 41.549 40.132 1.417 RESID 45 (D): H 7.672 7.672 8.094 -0.422 RESID 46 (V): N 121.529 121.529 122.550 -1.021 RESID 46 (V): HA 3.639 3.639 3.549 0.090 RESID 46 (V): C 179.102 179.102 177.640 1.462 RESID 46 (V): CA 66.430 66.430 66.406 0.023 RESID 46 (V): CB 32.650 32.650 31.567 1.083 RESID 46 (V): H 7.808 7.808 7.995 -0.187 RESID 47 (A): N 123.933 123.933 120.938 2.995 RESID 47 (A): HA 4.112 4.112 3.946 0.166 RESID 47 (A): C 180.665 180.665 179.604 1.061 RESID 47 (A): CA 55.822 55.822 55.217 0.605 RESID 47 (A): CB 19.129 19.129 18.165 0.964 RESID 47 (A): H 8.505 8.505 8.208 0.297 RESID 48 (Q): N 120.047 120.047 118.727 1.320 RESID 48 (Q): HA 4.033 4.033 4.106 -0.073 RESID 48 (Q): C 178.486 178.486 178.196 0.290 RESID 48 (Q): CA 59.436 59.436 58.381 1.055 RESID 48 (Q): CB 29.436 29.436 28.106 1.330 RESID 48 (Q): H 7.852 7.852 7.632 0.220 RESID 49 (V): N 119.185 119.185 117.213 1.972 RESID 49 (V): HA 3.424 3.424 3.629 -0.205 RESID 49 (V): C 177.519 177.519 178.075 -0.556 RESID 49 (V): CA 68.854 68.854 66.195 2.659 RESID 49 (V): CB 32.454 32.454 30.741 1.713 RESID 49 (V): H 7.984 7.984 7.974 0.010 RESID 50 (G): N 104.919 104.919 108.113 -3.194 RESID 50 (G): C 176.825 176.825 175.973 0.852 RESID 50 (G): CA 48.398 48.398 47.401 0.997 RESID 50 (G): H 8.020 8.020 8.341 -0.321 RESID 51 (K): N 123.422 123.422 122.849 0.573 RESID 51 (K): HA 4.032 4.032 4.080 -0.048 RESID 51 (K): C 179.332 179.332 179.038 0.294 RESID 51 (K): CA 60.246 60.246 58.989 1.256 RESID 51 (K): CB 33.626 33.626 32.060 1.566 RESID 51 (K): H 7.699 7.699 7.891 -0.192 RESID 52 (L): N 120.442 120.442 120.618 -0.176 RESID 52 (L): HA 4.041 4.041 4.367 -0.327 RESID 52 (L): C 180.984 180.984 179.304 1.680 RESID 52 (L): CA 58.855 58.855 57.689 1.166 RESID 52 (L): CB 43.046 43.046 41.693 1.353 RESID 52 (L): H 8.088 8.088 7.872 0.216 RESID 53 (I): N 121.249 121.249 118.995 2.254 RESID 53 (I): HA 3.557 3.557 3.955 -0.398 RESID 53 (I): C 177.945 177.945 178.818 -0.873 RESID 53 (I): CA 67.431 67.431 62.600 4.831 RESID 53 (I): CB 38.887 38.887 36.046 2.841 RESID 53 (I): H 8.475 8.475 8.070 0.405 RESID 54 (G): N 107.755 107.755 108.383 -0.628 RESID 54 (G): C 177.691 177.691 176.092 1.599 RESID 54 (G): CA 48.997 48.997 47.457 1.540 RESID 54 (G): H 8.130 8.130 8.492 -0.362 RESID 55 (E): N 122.138 122.138 122.391 -0.253 RESID 55 (E): HA 4.032 4.032 3.957 0.075 RESID 55 (E): C 179.146 179.146 179.025 0.121 RESID 55 (E): CA 59.958 59.958 59.280 0.678 RESID 55 (E): CB 30.551 30.551 29.279 1.272 RESID 55 (E): H 8.089 8.089 8.327 -0.238 RESID 56 (A): N 122.985 122.985 121.961 1.024 RESID 56 (A): HA 4.107 4.107 4.162 -0.055 RESID 56 (A): C 181.177 181.177 179.834 1.343 RESID 56 (A): CA 56.414 56.414 54.751 1.663 RESID 56 (A): CB 19.948 19.948 18.204 1.744 RESID 56 (A): H 7.947 7.947 8.270 -0.323 RESID 57 (W): N 120.485 120.485 121.992 -1.507 RESID 57 (W): HA 3.940 3.940 4.500 -0.560 RESID 57 (W): C 178.537 178.537 178.986 -0.449 RESID 57 (W): CA 60.633 60.633 59.916 0.717 RESID 57 (W): CB 31.681 31.681 29.291 2.390 RESID 57 (W): H 8.910 8.910 8.281 0.629 RESID 58 (G): N 102.004 102.004 107.569 -5.565 RESID 58 (G): C 174.723 174.723 175.169 -0.446 RESID 58 (G): CA 47.091 47.091 46.459 0.632 RESID 58 (G): H 7.668 7.668 8.149 -0.481 RESID 59 (Q): N 116.202 116.202 118.210 -2.008 RESID 59 (Q): HA 4.259 4.259 4.086 0.173 RESID 59 (Q): C 176.221 176.221 176.736 -0.515 RESID 59 (Q): CA 55.967 55.967 56.352 -0.385 RESID 59 (Q): CB 30.741 30.741 28.645 2.096 RESID 59 (Q): H 7.189 7.189 7.891 -0.702 RESID 60 (L): N 120.776 120.776 121.277 -0.501 RESID 60 (L): HA 4.185 4.185 4.118 0.067 RESID 60 (L): C 177.372 177.372 176.211 1.161 RESID 60 (L): CA 56.061 56.061 55.940 0.122 RESID 60 (L): CB 43.696 43.696 42.607 1.089 RESID 60 (L): H 6.968 6.968 7.413 -0.445 RESID 61 (S): N 120.432 120.432 114.876 5.556 RESID 61 (S): HA 4.582 4.582 4.775 -0.193 RESID 61 (S): C 173.500 173.500 173.697 -0.197 RESID 61 (S): CA 57.204 57.204 55.918 1.286 RESID 61 (S): CB 63.980 63.980 64.175 -0.195 RESID 61 (S): H 8.885 8.885 8.183 0.702 RESID 63 (A): HA 4.089 4.089 4.130 -0.041 RESID 63 (A): C 180.570 180.570 178.867 1.703 RESID 63 (A): CA 56.005 56.005 54.680 1.325 RESID 63 (A): CB 19.317 19.317 18.257 1.060 RESID 64 (Q): N 116.774 116.774 117.159 -0.385 RESID 64 (Q): HA 4.122 4.122 4.127 -0.005 RESID 64 (Q): C 178.275 178.275 178.049 0.226 RESID 64 (Q): CA 58.622 58.622 57.772 0.850 RESID 64 (Q): CB 31.350 31.350 28.652 2.698 RESID 64 (Q): H 7.603 7.603 8.052 -0.449 RESID 65 (K): N 117.203 117.203 120.629 -3.426 RESID 65 (K): HA 4.129 4.129 4.063 0.066 RESID 65 (K): C 178.449 178.449 178.765 -0.316 RESID 65 (K): CA 59.891 59.891 59.518 0.373 RESID 65 (K): CB 34.351 34.351 32.462 1.889 RESID 65 (K): H 7.810 7.810 7.835 -0.025 RESID 66 (A): N 122.218 122.218 122.400 -0.182 RESID 66 (A): HA 4.290 4.290 4.234 0.056 RESID 66 (A): C 176.135 176.135 176.641 -0.506 RESID 66 (A): CA 57.745 57.745 56.816 0.929 RESID 66 (A): CB 17.033 17.033 16.330 0.703 RESID 66 (A): H 7.469 7.469 8.229 -0.760 RESID 67 (P): HA 4.142 4.142 4.365 -0.223 RESID 67 (P): C 179.591 179.591 179.021 0.570 RESID 67 (P): CA 66.960 66.960 65.685 1.275 RESID 67 (P): CB 32.014 32.014 31.483 0.531 RESID 68 (Y): N 117.140 117.140 119.459 -2.319 RESID 68 (Y): HA 3.940 3.940 3.934 0.006 RESID 68 (Y): C 177.733 177.733 178.812 -1.079 RESID 68 (Y): CA 63.505 63.505 61.233 2.272 RESID 68 (Y): CB 38.503 38.503 37.222 1.281 RESID 68 (Y): H 7.268 7.268 8.361 -1.093 RESID 69 (E): N 120.747 120.747 118.637 2.110 RESID 69 (E): HA 4.253 4.253 4.320 -0.067 RESID 69 (E): C 179.805 179.805 179.221 0.584 RESID 69 (E): CA 60.145 60.145 59.460 0.685 RESID 69 (E): CB 29.808 29.808 29.390 0.418 RESID 69 (E): H 8.048 8.048 8.663 -0.615 RESID 70 (K): N 120.938 120.938 120.787 0.151 RESID 70 (K): HA 4.020 4.020 3.968 0.052 RESID 70 (K): C 178.740 178.740 179.325 -0.585 RESID 70 (K): CA 60.202 60.202 59.978 0.224 RESID 70 (K): CB 32.419 32.419 32.435 -0.016 RESID 70 (K): H 8.301 8.301 8.159 0.142 RESID 71 (K): N 118.427 118.427 118.426 0.001 RESID 71 (K): HA 3.528 3.528 4.095 -0.567 RESID 71 (K): C 179.280 179.280 178.729 0.551 RESID 71 (K): CA 61.146 61.146 59.002 2.144 RESID 71 (K): CB 32.196 32.196 31.859 0.337 RESID 71 (K): H 7.234 7.234 8.332 -1.098 RESID 72 (A): N 122.126 122.126 122.201 -0.075 RESID 72 (A): HA 4.357 4.357 4.020 0.337 RESID 72 (A): C 180.468 180.468 179.898 0.570 RESID 72 (A): CA 56.457 56.457 55.258 1.199 RESID 72 (A): CB 19.562 19.562 18.142 1.420 RESID 72 (A): H 7.890 7.890 7.929 -0.039 RESID 73 (Q): N 121.659 121.659 119.032 2.627 RESID 73 (Q): HA 4.029 4.029 4.051 -0.022 RESID 73 (Q): C 179.576 179.576 178.306 1.270 RESID 73 (Q): CA 60.427 60.427 59.060 1.367 RESID 73 (Q): CB 28.732 28.732 28.806 -0.074 RESID 73 (Q): H 8.353 8.353 8.223 0.130 RESID 74 (L): N 119.752 119.752 120.444 -0.692 RESID 74 (L): HA 4.046 4.046 3.851 0.195 RESID 74 (L): C 180.424 180.424 179.404 1.020 RESID 74 (L): CA 58.675 58.675 57.916 0.759 RESID 74 (L): CB 42.376 42.376 41.663 0.713 RESID 74 (L): H 8.160 8.160 8.242 -0.082 RESID 75 (D): N 122.159 122.159 118.373 3.786 RESID 75 (D): HA 4.988 4.988 4.389 0.599 RESID 75 (D): C 178.046 178.046 178.508 -0.462 RESID 75 (D): CA 58.191 58.191 57.533 0.658 RESID 75 (D): CB 42.958 42.958 40.143 2.815 RESID 75 (D): H 8.361 8.361 8.626 -0.265 RESID 76 (K): N 119.861 119.861 121.437 -1.576 RESID 76 (K): HA 3.988 3.988 4.054 -0.066 RESID 76 (K): C 179.668 179.668 178.694 0.974 RESID 76 (K): CA 60.984 60.984 60.058 0.926 RESID 76 (K): CB 33.124 33.124 32.562 0.562 RESID 76 (K): H 7.940 7.940 7.802 0.138 RESID 77 (V): N 121.485 121.485 119.141 2.344 RESID 77 (V): HA 3.687 3.687 3.702 -0.015 RESID 77 (V): C 178.070 178.070 177.702 0.368 RESID 77 (V): CA 67.359 67.359 65.558 1.802 RESID 77 (V): CB 32.645 32.645 31.697 0.948 RESID 77 (V): H 7.401 7.401 8.457 -1.056 RESID 78 (R): N 121.960 121.960 120.211 1.749 RESID 78 (R): HA 4.010 4.010 3.985 0.025 RESID 78 (R): C 179.144 179.144 178.584 0.560 RESID 78 (R): CA 60.598 60.598 60.000 0.598 RESID 78 (R): CB 28.352 28.352 30.053 -1.701 RESID 78 (R): H 7.813 7.813 8.123 -0.310 RESID 79 (Y): N 120.411 120.411 120.823 -0.412 RESID 79 (Y): HA 3.878 3.878 4.225 -0.347 RESID 79 (Y): C 176.080 176.080 177.356 -1.276 RESID 79 (Y): CA 63.669 63.669 59.608 4.061 RESID 79 (Y): CB 39.758 39.758 38.241 1.517 RESID 79 (Y): H 8.608 8.608 8.598 0.010 RESID 80 (S): N 113.726 113.726 114.300 -0.574 RESID 80 (S): HA 3.880 3.880 3.733 0.147 RESID 80 (S): C 176.794 176.794 176.878 -0.084 RESID 80 (S): CA 62.969 62.969 62.055 0.914 RESID 80 (S): CB 63.605 63.605 62.948 0.657 RESID 80 (S): H 8.234 8.234 8.251 -0.017 RESID 81 (K): N 121.920 121.920 120.676 1.244 RESID 81 (K): HA 4.029 4.029 3.979 0.050 RESID 81 (K): C 179.342 179.342 178.863 0.479 RESID 81 (K): CA 60.138 60.138 59.091 1.047 RESID 81 (K): CB 33.238 33.238 32.154 1.084 RESID 81 (K): H 7.958 7.958 7.922 0.036 RESID 82 (E): N 119.515 119.515 119.909 -0.394 RESID 82 (E): HA 3.945 3.945 4.043 -0.098 RESID 82 (E): C 180.689 180.689 179.046 1.643 RESID 82 (E): CA 60.920 60.920 59.495 1.425 RESID 82 (E): CB 30.885 30.885 29.572 1.313 RESID 82 (E): H 8.310 8.310 7.958 0.352 RESID 83 (I): N 121.362 121.362 120.047 1.315 RESID 83 (I): HA 3.889 3.889 3.692 0.197 RESID 83 (I): C 177.207 177.207 177.698 -0.491 RESID 83 (I): CA 62.754 62.754 63.847 -1.093 RESID 83 (I): CB 37.651 37.651 37.783 -0.132 RESID 83 (I): H 8.887 8.887 7.967 0.920 RESID 84 (E): N 122.327 122.327 120.089 2.238 RESID 84 (E): HA 4.028 4.028 3.891 0.137 RESID 84 (E): C 179.047 179.047 179.309 -0.262 RESID 84 (E): CA 60.045 60.045 60.097 -0.052 RESID 84 (E): CB 30.099 30.099 29.069 1.030 RESID 84 (E): H 7.289 7.289 8.127 -0.838 RESID 85 (E): N 118.046 118.046 119.567 -1.521 RESID 85 (E): HA 3.966 3.966 4.060 -0.094 RESID 85 (E): C 178.614 178.614 179.379 -0.765 RESID 85 (E): CA 59.997 59.997 59.365 0.632 RESID 85 (E): CB 30.453 30.453 29.785 0.668 RESID 85 (E): H 7.545 7.545 8.162 -0.617 RESID 86 (Y): N 121.050 121.050 119.086 1.964 RESID 86 (Y): HA 4.094 4.094 4.268 -0.174 RESID 86 (Y): C 177.815 177.815 178.197 -0.382 RESID 86 (Y): CA 62.072 62.072 61.821 0.251 RESID 86 (Y): CB 39.954 39.954 38.306 1.648 RESID 86 (Y): H 8.277 8.277 8.363 -0.086 RESID 87 (R): N 118.353 118.353 118.010 0.343 RESID 87 (R): HA 3.877 3.877 3.983 -0.106 RESID 87 (R): C 178.067 178.067 178.867 -0.800 RESID 87 (R): CA 59.513 59.513 59.045 0.468 RESID 87 (R): CB 31.053 31.053 30.175 0.878 RESID 87 (R): H 8.249 8.249 8.485 -0.236 RESID 88 (K): N 118.205 118.205 119.435 -1.230 RESID 88 (K): HA 3.982 3.982 4.116 -0.134 RESID 88 (K): C 178.050 178.050 177.834 0.216 RESID 88 (K): CA 59.265 59.265 58.620 0.645 RESID 88 (K): CB 33.499 33.499 32.497 1.002 RESID 88 (K): H 7.465 7.465 7.917 -0.452 RESID 89 (K): N 118.341 118.341 115.771 2.570 RESID 89 (K): HA 4.084 4.084 4.467 -0.383 RESID 89 (K): C 176.691 176.691 175.856 0.835 RESID 89 (K): CA 58.188 58.188 55.459 2.729 RESID 89 (K): CB 33.809 33.809 32.414 1.395 RESID 89 (K): H 7.580 7.580 7.730 -0.150 RESID 90 (N): N 117.604 117.604 119.659 -2.055 RESID 90 (N): HA 4.563 4.563 4.898 -0.335 RESID 90 (N): C 174.419 174.419 174.271 0.148 RESID 90 (N): CA 54.433 54.433 52.442 1.991 RESID 90 (N): CB 40.182 40.182 40.713 -0.531 RESID 90 (N): H 7.741 7.741 7.776 -0.035 RESID 91 (Q): N 111.990 111.990 120.101 -8.111 RESID 91 (Q): HA 4.213 4.213 4.574 -0.361 RESID 91 (Q): C 174.970 174.970 175.784 -0.814 RESID 91 (Q): CA 57.011 57.011 55.540 1.471 RESID 91 (Q): CB 30.358 30.358 29.565 0.793 RESID 91 (Q): H 7.925 7.925 8.431 -0.506 N HA C CA CB H RESID 15 (L): 1.150 -0.420 0.558 1.234 1.522 0.419 RESID 16 (A): 1.468 -1.253 -0.371 1.290 -0.933 0.193 RESID 17 (P): ----- -0.276 0.442 1.220 0.809 ----- RESID 18 (K): 3.488 -0.138 1.854 0.535 0.440 0.576 RESID 19 (R): 3.045 -1.069 1.169 2.146 0.434 0.105 RESID 20 (A): -0.571 -0.475 1.934 0.939 -1.008 -0.792 RESID 21 (L): 4.603 -0.338 0.581 1.219 0.540 0.798 RESID 22 (S): 1.973 -0.192 -0.972 0.444 1.383 -0.504 RESID 23 (A): -0.277 0.355 0.093 2.787 1.395 0.216 RESID 24 (Y): -0.930 -1.675 -1.527 -0.542 0.874 0.022 RESID 25 (M): -2.180 -0.429 1.780 0.712 0.990 -0.250 RESID 26 (F): -1.474 -0.036 0.478 2.140 1.648 0.229 RESID 27 (Y): 6.322 -0.571 -1.353 1.776 1.419 0.173 RESID 28 (V): -0.314 -0.579 -0.780 0.020 1.122 0.401 RESID 29 (K): -4.205 -0.226 -0.137 0.727 1.510 -1.446 RESID 30 (D): -4.624 0.269 0.360 -0.814 1.630 -1.224 RESID 31 (K): 2.474 -0.041 -0.498 -1.878 0.151 0.896 RESID 32 (R): -1.141 -0.432 -1.920 1.802 0.538 0.468 RESID 33 (L): -5.933 0.051 -0.024 0.301 0.820 -1.615 RESID 34 (E): -0.449 -0.090 -0.322 0.662 1.849 -0.836 RESID 35 (I): -0.529 -0.223 -1.199 0.451 1.040 -0.192 RESID 36 (I): -2.355 -0.396 -0.253 0.664 0.735 -0.449 RESID 37 (K): -0.430 -0.211 0.000 1.364 0.823 -0.385 RESID 38 (E): 0.251 -0.264 -0.224 1.581 0.799 -0.733 RESID 39 (K): -1.785 -0.182 -2.355 1.603 -0.114 0.405 RESID 40 (P): ----- 0.039 1.287 1.337 0.709 ----- RESID 41 (E): -1.603 -0.020 0.589 0.343 -0.643 0.971 RESID 42 (L): 2.396 -0.557 0.216 2.315 0.314 0.689 RESID 43 (A): -2.825 -0.242 1.042 1.661 1.057 0.004 RESID 44 (K): -2.565 -0.203 0.209 1.516 1.339 -0.232 RESID 45 (D): -0.235 -0.126 -1.397 0.231 1.417 -0.422 RESID 46 (V): -1.021 0.090 1.462 0.023 1.083 -0.187 RESID 47 (A): 2.995 0.166 1.061 0.605 0.964 0.297 RESID 48 (Q): 1.320 -0.073 0.290 1.055 1.330 0.220 RESID 49 (V): 1.972 -0.205 -0.556 2.659 1.713 0.010 RESID 50 (G): -3.194 ----- 0.852 0.997 ----- -0.321 RESID 51 (K): 0.573 -0.048 0.294 1.256 1.566 -0.192 RESID 52 (L): -0.176 -0.327 1.680 1.166 1.353 0.216 RESID 53 (I): 2.254 -0.398 -0.873 4.831 2.841 0.405 RESID 54 (G): -0.628 ----- 1.599 1.540 ----- -0.362 RESID 55 (E): -0.253 0.075 0.121 0.678 1.272 -0.238 RESID 56 (A): 1.024 -0.055 1.343 1.663 1.744 -0.323 RESID 57 (W): -1.507 -0.560 -0.449 0.717 2.390 0.629 RESID 58 (G): -5.565 ----- -0.446 0.632 ----- -0.481 RESID 59 (Q): -2.008 0.173 -0.515 -0.385 2.096 -0.702 RESID 60 (L): -0.501 0.067 1.161 0.122 1.089 -0.445 RESID 61 (S): 5.556 -0.193 -0.197 1.286 -0.195 0.702 RESID 63 (A): ----- -0.041 1.703 1.325 1.060 ----- RESID 64 (Q): -0.385 -0.005 0.226 0.850 2.698 -0.449 RESID 65 (K): -3.426 0.066 -0.316 0.373 1.889 -0.025 RESID 66 (A): -0.182 0.056 -0.506 0.929 0.703 -0.760 RESID 67 (P): ----- -0.223 0.570 1.275 0.531 ----- RESID 68 (Y): -2.319 0.006 -1.079 2.272 1.281 -1.093 RESID 69 (E): 2.110 -0.067 0.584 0.685 0.418 -0.615 RESID 70 (K): 0.151 0.052 -0.585 0.224 -0.016 0.142 RESID 71 (K): 0.001 -0.567 0.551 2.144 0.337 -1.098 RESID 72 (A): -0.075 0.337 0.570 1.199 1.420 -0.039 RESID 73 (Q): 2.627 -0.022 1.270 1.367 -0.074 0.130 RESID 74 (L): -0.692 0.195 1.020 0.759 0.713 -0.082 RESID 75 (D): 3.786 0.599 -0.462 0.658 2.815 -0.265 RESID 76 (K): -1.576 -0.066 0.974 0.926 0.562 0.138 RESID 77 (V): 2.344 -0.015 0.368 1.802 0.948 -1.056 RESID 78 (R): 1.749 0.025 0.560 0.598 -1.701 -0.310 RESID 79 (Y): -0.412 -0.347 -1.276 4.061 1.517 0.010 RESID 80 (S): -0.574 0.147 -0.084 0.914 0.657 -0.017 RESID 81 (K): 1.244 0.050 0.479 1.047 1.084 0.036 RESID 82 (E): -0.394 -0.098 1.643 1.425 1.313 0.352 RESID 83 (I): 1.315 0.197 -0.491 -1.093 -0.132 0.920 RESID 84 (E): 2.238 0.137 -0.262 -0.052 1.030 -0.838 RESID 85 (E): -1.521 -0.094 -0.765 0.632 0.668 -0.617 RESID 86 (Y): 1.964 -0.174 -0.382 0.251 1.648 -0.086 RESID 87 (R): 0.343 -0.106 -0.800 0.468 0.878 -0.236 RESID 88 (K): -1.230 -0.134 0.216 0.645 1.002 -0.452 RESID 89 (K): 2.570 -0.383 0.835 2.729 1.395 -0.150 RESID 90 (N): -2.055 -0.335 0.148 1.991 -0.531 -0.035 RESID 91 (Q): -8.111 -0.361 -0.814 1.471 0.793 -0.506 DATA CS_STAT_INFO N RMS: 2.531 ppm Count: 72 Average Difference: 0.096 +/- 2.547 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 79 Average Difference: 0.129 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 0.937 ppm Count: 77 Average Difference: -0.129 +/- 0.934 ppm DATA CS_STAT_INFO CA RMS: 1.450 ppm Count: 77 Average Difference: -1.055 +/- 1.002 ppm DATA CS_STAT_INFO CB RMS: 1.248 ppm Count: 74 Average Difference: -0.943 +/- 0.823 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 72 Average Difference: 0.143 +/- 0.553 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.322 4.322 4.411 -0.089 RESID 14 (P): C 176.783 176.783 177.044 -0.261 RESID 14 (P): CA 64.643 64.643 63.766 0.877 RESID 14 (P): CB 33.114 33.114 32.227 0.887 RESID 15 (L): N 120.158 120.158 117.481 2.677 RESID 15 (L): HA 4.238 4.238 4.615 -0.377 RESID 15 (L): C 176.361 176.361 175.792 0.569 RESID 15 (L): CA 55.395 55.395 53.854 1.541 RESID 15 (L): CB 42.619 42.619 41.977 0.642 RESID 15 (L): H 8.189 8.189 7.781 0.408 RESID 16 (A): N 124.269 124.269 123.162 1.107 RESID 16 (A): HA 3.496 3.496 4.751 -1.255 RESID 16 (A): C 175.124 175.124 175.468 -0.344 RESID 16 (A): CA 51.457 51.457 50.127 1.330 RESID 16 (A): CB 18.105 18.105 19.076 -0.972 RESID 16 (A): H 7.500 7.500 7.566 -0.066 RESID 17 (P): HA 4.157 4.157 4.290 -0.133 RESID 17 (P): C 176.396 176.396 175.904 0.492 RESID 17 (P): CA 63.588 63.588 61.981 1.607 RESID 17 (P): CB 32.850 32.850 32.183 0.667 RESID 18 (K): N 124.070 124.070 121.737 2.333 RESID 18 (K): HA 4.147 4.147 4.176 -0.029 RESID 18 (K): C 177.543 177.543 176.201 1.342 RESID 18 (K): CA 57.081 57.081 56.942 0.139 RESID 18 (K): CB 33.573 33.573 32.965 0.608 RESID 18 (K): H 8.886 8.886 8.446 0.440 RESID 19 (R): N 122.242 122.242 120.354 1.888 RESID 19 (R): HA 3.437 3.437 4.580 -1.143 RESID 19 (R): C 175.409 175.409 174.340 1.069 RESID 19 (R): CA 57.545 57.545 55.568 1.977 RESID 19 (R): CB 31.149 31.149 30.718 0.431 RESID 19 (R): H 8.286 8.286 8.254 0.032 RESID 20 (A): N 123.176 123.176 123.089 0.087 RESID 20 (A): HA 4.139 4.139 4.671 -0.532 RESID 20 (A): C 177.843 177.843 176.751 1.092 RESID 20 (A): CA 52.391 52.391 51.264 1.127 RESID 20 (A): CB 19.397 19.397 20.004 -0.607 RESID 20 (A): H 7.348 7.348 8.402 -1.054 RESID 21 (L): N 125.680 125.680 122.483 3.197 RESID 21 (L): HA 4.194 4.194 4.203 -0.009 RESID 21 (L): C 177.091 177.091 176.684 0.407 RESID 21 (L): CA 55.472 55.472 54.847 0.625 RESID 21 (L): CB 43.931 43.931 43.020 0.911 RESID 21 (L): H 9.055 9.055 8.211 0.844 RESID 22 (S): N 116.686 116.686 114.058 2.628 RESID 22 (S): HA 4.427 4.427 4.568 -0.141 RESID 22 (S): C 174.241 174.241 175.616 -1.375 RESID 22 (S): CA 57.564 57.564 56.588 0.976 RESID 22 (S): CB 66.568 66.568 65.395 1.173 RESID 22 (S): H 7.549 7.549 8.048 -0.499 RESID 23 (A): N 123.382 123.382 125.309 -1.927 RESID 23 (A): HA 4.163 4.163 4.160 0.003 RESID 23 (A): C 178.863 178.863 179.456 -0.593 RESID 23 (A): CA 57.124 57.124 55.051 2.073 RESID 23 (A): CB 19.441 19.441 18.262 1.179 RESID 23 (A): H 9.035 9.035 8.862 0.173 RESID 24 (Y): N 115.979 115.979 118.698 -2.719 RESID 24 (Y): HA 2.590 2.590 4.542 -1.952 RESID 24 (Y): C 176.257 176.257 178.262 -2.005 RESID 24 (Y): CA 60.940 60.940 61.733 -0.793 RESID 24 (Y): CB 39.106 39.106 37.931 1.175 RESID 24 (Y): H 8.206 8.206 8.142 0.064 RESID 25 (M): N 116.391 116.391 117.571 -1.180 RESID 25 (M): HA 3.643 3.643 4.185 -0.542 RESID 25 (M): C 180.177 180.177 178.381 1.796 RESID 25 (M): CA 59.161 59.161 57.969 1.192 RESID 25 (M): CB 32.748 32.748 32.350 0.398 RESID 25 (M): H 7.433 7.433 7.819 -0.386 RESID 26 (F): N 118.699 118.699 121.122 -2.423 RESID 26 (F): HA 4.063 4.063 4.109 -0.046 RESID 26 (F): C 178.055 178.055 177.168 0.887 RESID 26 (F): CA 64.840 64.840 61.633 3.207 RESID 26 (F): CB 40.437 40.437 38.861 1.576 RESID 26 (F): H 7.982 7.982 8.789 -0.807 RESID 27 (Y): N 123.888 123.888 120.063 3.825 RESID 27 (Y): HA 3.576 3.576 3.999 -0.423 RESID 27 (Y): C 176.691 176.691 177.475 -0.784 RESID 27 (Y): CA 62.831 62.831 61.010 1.821 RESID 27 (Y): CB 39.238 39.238 38.289 0.949 RESID 27 (Y): H 7.843 7.843 8.622 -0.779 RESID 28 (V): N 119.501 119.501 115.310 4.191 RESID 28 (V): HA 2.912 2.912 3.151 -0.239 RESID 28 (V): C 177.067 177.067 177.685 -0.618 RESID 28 (V): CA 67.149 67.149 66.566 0.583 RESID 28 (V): CB 32.599 32.599 31.181 1.418 RESID 28 (V): H 8.370 8.370 7.624 0.746 RESID 29 (K): N 114.512 114.512 120.735 -6.223 RESID 29 (K): HA 3.676 3.676 3.823 -0.147 RESID 29 (K): C 178.627 178.627 178.969 -0.342 RESID 29 (K): CA 60.349 60.349 59.932 0.417 RESID 29 (K): CB 33.278 33.278 32.058 1.220 RESID 29 (K): H 6.821 6.821 8.266 -1.445 RESID 30 (D): N 116.793 116.793 119.685 -2.892 RESID 30 (D): HA 4.466 4.466 4.257 0.209 RESID 30 (D): C 178.615 178.615 178.534 0.081 RESID 30 (D): CA 57.223 57.223 57.089 0.134 RESID 30 (D): CB 42.066 42.066 40.170 1.896 RESID 30 (D): H 6.875 6.875 7.975 -1.100 RESID 31 (K): N 122.423 122.423 119.982 2.441 RESID 31 (K): HA 3.813 3.813 3.824 -0.011 RESID 31 (K): C 178.443 178.443 178.850 -0.407 RESID 31 (K): CA 57.494 57.494 59.354 -1.860 RESID 31 (K): CB 32.539 32.539 32.249 0.290 RESID 31 (K): H 8.910 8.910 7.835 1.075 RESID 32 (R): N 117.823 117.823 119.279 -1.456 RESID 32 (R): HA 3.540 3.540 3.969 -0.429 RESID 32 (R): C 176.951 176.951 178.709 -1.758 RESID 32 (R): CA 61.259 61.259 59.444 1.815 RESID 32 (R): CB 30.668 30.668 30.055 0.613 RESID 32 (R): H 8.501 8.501 8.018 0.483 RESID 33 (L): N 114.878 114.878 120.080 -5.202 RESID 33 (L): HA 3.871 3.871 3.819 0.052 RESID 33 (L): C 179.180 179.180 179.311 -0.131 RESID 33 (L): CA 58.377 58.377 57.988 0.389 RESID 33 (L): CB 42.429 42.429 41.627 0.802 RESID 33 (L): H 6.549 6.549 8.223 -1.674 RESID 34 (E): N 118.637 118.637 119.268 -0.631 RESID 34 (E): HA 3.866 3.866 3.991 -0.125 RESID 34 (E): C 178.988 178.988 179.248 -0.260 RESID 34 (E): CA 60.248 60.248 59.417 0.831 RESID 34 (E): CB 31.325 31.325 29.429 1.896 RESID 34 (E): H 7.135 7.135 7.990 -0.855 RESID 35 (I): N 119.142 119.142 119.889 -0.747 RESID 35 (I): HA 3.693 3.693 3.702 -0.009 RESID 35 (I): C 177.789 177.789 178.872 -1.083 RESID 35 (I): CA 65.753 65.753 65.499 0.254 RESID 35 (I): CB 38.940 38.940 37.847 1.093 RESID 35 (I): H 8.076 8.076 8.192 -0.116 RESID 36 (I): N 116.296 116.296 117.141 -0.845 RESID 36 (I): HA 3.640 3.640 4.017 -0.377 RESID 36 (I): C 177.270 177.270 177.223 0.047 RESID 36 (I): CA 64.633 64.633 63.299 1.334 RESID 36 (I): CB 38.718 38.718 37.939 0.779 RESID 36 (I): H 7.754 7.754 8.061 -0.307 RESID 37 (K): N 119.626 119.626 119.908 -0.282 RESID 37 (K): HA 3.922 3.922 4.134 -0.212 RESID 37 (K): C 178.129 178.129 177.470 0.659 RESID 37 (K): CA 59.996 59.996 58.680 1.316 RESID 37 (K): CB 33.487 33.487 33.033 0.454 RESID 37 (K): H 7.413 7.413 7.890 -0.477 RESID 38 (E): N 116.708 116.708 116.030 0.678 RESID 38 (E): HA 4.060 4.060 4.322 -0.262 RESID 38 (E): C 177.004 177.004 177.230 -0.226 RESID 38 (E): CA 59.070 59.070 57.251 1.819 RESID 38 (E): CB 31.665 31.665 30.828 0.837 RESID 38 (E): H 7.354 7.354 8.088 -0.734 RESID 39 (K): N 118.621 118.621 119.944 -1.323 RESID 39 (K): HA 4.690 4.690 4.767 -0.077 RESID 39 (K): C 172.792 172.792 174.753 -1.961 RESID 39 (K): CA 54.596 54.596 53.116 1.480 RESID 39 (K): CB 33.945 33.945 33.423 0.521 RESID 39 (K): H 8.176 8.176 7.796 0.380 RESID 40 (P): HA 4.429 4.429 4.323 0.106 RESID 40 (P): C 179.829 179.829 178.658 1.171 RESID 40 (P): CA 66.040 66.040 64.726 1.314 RESID 40 (P): CB 32.606 32.606 31.927 0.678 RESID 41 (E): N 119.150 119.150 120.495 -1.345 RESID 41 (E): HA 4.143 4.143 4.176 -0.033 RESID 41 (E): C 178.502 178.502 177.422 1.080 RESID 41 (E): CA 59.485 59.485 58.998 0.487 RESID 41 (E): CB 28.574 28.574 29.203 -0.629 RESID 41 (E): H 9.789 9.789 8.731 1.058 RESID 42 (L): N 121.443 121.443 118.980 2.463 RESID 42 (L): HA 4.185 4.185 4.435 -0.250 RESID 42 (L): C 177.815 177.815 177.677 0.138 RESID 42 (L): CA 56.730 56.730 54.459 2.271 RESID 42 (L): CB 42.013 42.013 41.539 0.473 RESID 42 (L): H 8.312 8.312 7.614 0.698 RESID 43 (A): N 119.949 119.949 122.317 -2.368 RESID 43 (A): HA 3.746 3.746 4.069 -0.323 RESID 43 (A): C 178.635 178.635 178.041 0.594 RESID 43 (A): CA 56.164 56.164 54.278 1.886 RESID 43 (A): CB 19.670 19.670 18.705 0.965 RESID 43 (A): H 7.554 7.554 7.302 0.252 RESID 44 (K): N 112.690 112.690 116.633 -3.943 RESID 44 (K): HA 4.232 4.232 4.412 -0.180 RESID 44 (K): C 175.949 175.949 175.800 0.149 RESID 44 (K): CA 56.987 56.987 55.650 1.337 RESID 44 (K): CB 33.345 33.345 32.008 1.337 RESID 44 (K): H 7.560 7.560 7.783 -0.223 RESID 45 (D): N 122.529 122.529 121.706 0.823 RESID 45 (D): HA 4.749 4.749 4.869 -0.120 RESID 45 (D): C 174.677 174.677 175.907 -1.230 RESID 45 (D): CA 53.030 53.030 52.329 0.701 RESID 45 (D): CB 41.549 41.549 40.638 0.911 RESID 45 (D): H 7.672 7.672 7.931 -0.259 RESID 46 (V): N 121.529 121.529 123.459 -1.930 RESID 46 (V): HA 3.639 3.639 3.594 0.045 RESID 46 (V): C 179.102 179.102 177.259 1.843 RESID 46 (V): CA 66.430 66.430 66.046 0.383 RESID 46 (V): CB 32.650 32.650 31.764 0.886 RESID 46 (V): H 7.808 7.808 8.270 -0.462 RESID 47 (A): N 123.933 123.933 121.022 2.911 RESID 47 (A): HA 4.112 4.112 4.008 0.104 RESID 47 (A): C 180.665 180.665 179.639 1.026 RESID 47 (A): CA 55.822 55.822 55.172 0.650 RESID 47 (A): CB 19.129 19.129 17.898 1.231 RESID 47 (A): H 8.505 8.505 8.181 0.324 RESID 48 (Q): N 120.047 120.047 118.991 1.056 RESID 48 (Q): HA 4.033 4.033 4.074 -0.041 RESID 48 (Q): C 178.486 178.486 178.237 0.249 RESID 48 (Q): CA 59.436 59.436 58.446 0.990 RESID 48 (Q): CB 29.436 29.436 28.322 1.114 RESID 48 (Q): H 7.852 7.852 8.391 -0.539 RESID 49 (V): N 119.185 119.185 116.229 2.956 RESID 49 (V): HA 3.424 3.424 3.580 -0.156 RESID 49 (V): C 177.519 177.519 177.990 -0.471 RESID 49 (V): CA 68.854 68.854 66.198 2.656 RESID 49 (V): CB 32.454 32.454 30.629 1.825 RESID 49 (V): H 7.984 7.984 8.066 -0.082 RESID 50 (G): N 104.919 104.919 108.598 -3.679 RESID 50 (G): C 176.825 176.825 175.996 0.829 RESID 50 (G): CA 48.398 48.398 47.448 0.950 RESID 50 (G): H 8.020 8.020 8.398 -0.378 RESID 51 (K): N 123.422 123.422 122.829 0.593 RESID 51 (K): HA 4.032 4.032 4.067 -0.035 RESID 51 (K): C 179.332 179.332 179.013 0.319 RESID 51 (K): CA 60.246 60.246 59.070 1.176 RESID 51 (K): CB 33.626 33.626 32.080 1.546 RESID 51 (K): H 7.699 7.699 7.902 -0.203 RESID 52 (L): N 120.442 120.442 120.549 -0.107 RESID 52 (L): HA 4.041 4.041 4.319 -0.278 RESID 52 (L): C 180.984 180.984 179.247 1.737 RESID 52 (L): CA 58.855 58.855 57.658 1.197 RESID 52 (L): CB 43.046 43.046 41.621 1.425 RESID 52 (L): H 8.088 8.088 7.838 0.250 RESID 53 (I): N 121.249 121.249 119.063 2.186 RESID 53 (I): HA 3.557 3.557 3.811 -0.254 RESID 53 (I): C 177.945 177.945 178.875 -0.930 RESID 53 (I): CA 67.431 67.431 61.932 5.499 RESID 53 (I): CB 38.887 38.887 35.971 2.916 RESID 53 (I): H 8.475 8.475 7.939 0.536 RESID 54 (G): N 107.755 107.755 108.328 -0.573 RESID 54 (G): C 177.691 177.691 176.095 1.596 RESID 54 (G): CA 48.997 48.997 47.487 1.510 RESID 54 (G): H 8.130 8.130 8.459 -0.329 RESID 55 (E): N 122.138 122.138 122.283 -0.145 RESID 55 (E): HA 4.032 4.032 3.941 0.091 RESID 55 (E): C 179.146 179.146 178.984 0.162 RESID 55 (E): CA 59.958 59.958 59.217 0.741 RESID 55 (E): CB 30.551 30.551 29.264 1.287 RESID 55 (E): H 8.089 8.089 8.296 -0.207 RESID 56 (A): N 122.985 122.985 122.008 0.977 RESID 56 (A): HA 4.107 4.107 4.218 -0.111 RESID 56 (A): C 181.177 181.177 179.747 1.430 RESID 56 (A): CA 56.414 56.414 54.755 1.659 RESID 56 (A): CB 19.948 19.948 18.168 1.780 RESID 56 (A): H 7.947 7.947 8.214 -0.267 RESID 57 (W): N 120.485 120.485 120.975 -0.490 RESID 57 (W): HA 3.940 3.940 4.238 -0.298 RESID 57 (W): C 178.537 178.537 179.128 -0.591 RESID 57 (W): CA 60.633 60.633 59.345 1.288 RESID 57 (W): CB 31.681 31.681 29.338 2.343 RESID 57 (W): H 8.910 8.910 8.246 0.664 RESID 58 (G): N 102.004 102.004 106.944 -4.940 RESID 58 (G): C 174.723 174.723 175.174 -0.451 RESID 58 (G): CA 47.091 47.091 46.359 0.732 RESID 58 (G): H 7.668 7.668 7.975 -0.307 RESID 59 (Q): N 116.202 116.202 117.453 -1.251 RESID 59 (Q): HA 4.259 4.259 4.148 0.111 RESID 59 (Q): C 176.221 176.221 176.477 -0.256 RESID 59 (Q): CA 55.967 55.967 55.533 0.434 RESID 59 (Q): CB 30.741 30.741 28.880 1.861 RESID 59 (Q): H 7.189 7.189 7.827 -0.638 RESID 60 (L): N 120.776 120.776 122.121 -1.345 RESID 60 (L): HA 4.185 4.185 4.056 0.129 RESID 60 (L): C 177.372 177.372 176.224 1.148 RESID 60 (L): CA 56.061 56.061 55.911 0.150 RESID 60 (L): CB 43.696 43.696 42.519 1.177 RESID 60 (L): H 6.968 6.968 7.360 -0.392 RESID 61 (S): N 120.432 120.432 119.408 1.024 RESID 61 (S): HA 4.582 4.582 4.707 -0.125 RESID 61 (S): C 173.500 173.500 173.943 -0.443 RESID 61 (S): CA 57.204 57.204 56.513 0.691 RESID 61 (S): CB 63.980 63.980 63.155 0.825 RESID 61 (S): H 8.885 8.885 8.153 0.732 RESID 63 (A): HA 4.089 4.089 4.167 -0.078 RESID 63 (A): C 180.570 180.570 179.048 1.522 RESID 63 (A): CA 56.005 56.005 54.633 1.372 RESID 63 (A): CB 19.317 19.317 18.253 1.064 RESID 64 (Q): N 116.774 116.774 116.605 0.169 RESID 64 (Q): HA 4.122 4.122 4.320 -0.198 RESID 64 (Q): C 178.275 178.275 178.382 -0.107 RESID 64 (Q): CA 58.622 58.622 57.843 0.779 RESID 64 (Q): CB 31.350 31.350 29.057 2.293 RESID 64 (Q): H 7.603 7.603 7.763 -0.160 RESID 65 (K): N 117.203 117.203 120.403 -3.200 RESID 65 (K): HA 4.129 4.129 4.140 -0.011 RESID 65 (K): C 178.449 178.449 178.772 -0.323 RESID 65 (K): CA 59.891 59.891 58.845 1.046 RESID 65 (K): CB 34.351 34.351 32.109 2.242 RESID 65 (K): H 7.810 7.810 7.485 0.325 RESID 66 (A): N 122.218 122.218 122.576 -0.358 RESID 66 (A): HA 4.290 4.290 4.228 0.062 RESID 66 (A): C 176.135 176.135 176.751 -0.616 RESID 66 (A): CA 57.745 57.745 56.875 0.870 RESID 66 (A): CB 17.033 17.033 16.371 0.662 RESID 66 (A): H 7.469 7.469 8.419 -0.950 RESID 67 (P): HA 4.142 4.142 4.311 -0.169 RESID 67 (P): C 179.591 179.591 178.658 0.933 RESID 67 (P): CA 66.960 66.960 65.606 1.354 RESID 67 (P): CB 32.014 32.014 31.426 0.588 RESID 68 (Y): N 117.140 117.140 120.682 -3.542 RESID 68 (Y): HA 3.940 3.940 4.034 -0.094 RESID 68 (Y): C 177.733 177.733 177.791 -0.058 RESID 68 (Y): CA 63.505 63.505 62.151 1.354 RESID 68 (Y): CB 38.503 38.503 38.589 -0.086 RESID 68 (Y): H 7.268 7.268 8.347 -1.079 RESID 69 (E): N 120.747 120.747 118.216 2.531 RESID 69 (E): HA 4.253 4.253 3.994 0.259 RESID 69 (E): C 179.805 179.805 178.801 1.004 RESID 69 (E): CA 60.145 60.145 59.815 0.330 RESID 69 (E): CB 29.808 29.808 29.463 0.345 RESID 69 (E): H 8.048 8.048 8.599 -0.551 RESID 70 (K): N 120.938 120.938 120.436 0.502 RESID 70 (K): HA 4.020 4.020 3.948 0.072 RESID 70 (K): C 178.740 178.740 179.066 -0.326 RESID 70 (K): CA 60.202 60.202 59.698 0.504 RESID 70 (K): CB 32.419 32.419 32.437 -0.018 RESID 70 (K): H 8.301 8.301 8.151 0.150 RESID 71 (K): N 118.427 118.427 118.241 0.186 RESID 71 (K): HA 3.528 3.528 4.042 -0.514 RESID 71 (K): C 179.280 179.280 178.862 0.418 RESID 71 (K): CA 61.146 61.146 58.695 2.451 RESID 71 (K): CB 32.196 32.196 31.965 0.231 RESID 71 (K): H 7.234 7.234 8.256 -1.022 RESID 72 (A): N 122.126 122.126 122.178 -0.052 RESID 72 (A): HA 4.357 4.357 3.933 0.424 RESID 72 (A): C 180.468 180.468 180.019 0.449 RESID 72 (A): CA 56.457 56.457 55.190 1.267 RESID 72 (A): CB 19.562 19.562 17.884 1.678 RESID 72 (A): H 7.890 7.890 7.998 -0.108 RESID 73 (Q): N 121.659 121.659 119.027 2.632 RESID 73 (Q): HA 4.029 4.029 4.077 -0.048 RESID 73 (Q): C 179.576 179.576 178.307 1.269 RESID 73 (Q): CA 60.427 60.427 58.809 1.619 RESID 73 (Q): CB 28.732 28.732 28.722 0.010 RESID 73 (Q): H 8.353 8.353 8.161 0.192 RESID 74 (L): N 119.752 119.752 120.268 -0.516 RESID 74 (L): HA 4.046 4.046 3.883 0.163 RESID 74 (L): C 180.424 180.424 179.254 1.170 RESID 74 (L): CA 58.675 58.675 57.883 0.792 RESID 74 (L): CB 42.376 42.376 41.471 0.904 RESID 74 (L): H 8.160 8.160 8.243 -0.083 RESID 75 (D): N 122.159 122.159 119.249 2.910 RESID 75 (D): HA 4.988 4.988 4.393 0.595 RESID 75 (D): C 178.046 178.046 178.399 -0.353 RESID 75 (D): CA 58.191 58.191 57.743 0.448 RESID 75 (D): CB 42.958 42.958 40.852 2.106 RESID 75 (D): H 8.361 8.361 8.598 -0.237 RESID 76 (K): N 119.861 119.861 120.420 -0.559 RESID 76 (K): HA 3.988 3.988 4.039 -0.051 RESID 76 (K): C 179.668 179.668 179.322 0.346 RESID 76 (K): CA 60.984 60.984 59.537 1.447 RESID 76 (K): CB 33.124 33.124 32.491 0.633 RESID 76 (K): H 7.940 7.940 7.687 0.253 RESID 77 (V): N 121.485 121.485 119.133 2.352 RESID 77 (V): HA 3.687 3.687 3.707 -0.020 RESID 77 (V): C 178.070 178.070 177.687 0.383 RESID 77 (V): CA 67.359 67.359 65.549 1.810 RESID 77 (V): CB 32.645 32.645 31.160 1.485 RESID 77 (V): H 7.401 7.401 8.245 -0.844 RESID 78 (R): N 121.960 121.960 120.518 1.442 RESID 78 (R): HA 4.010 4.010 3.926 0.084 RESID 78 (R): C 179.144 179.144 178.500 0.644 RESID 78 (R): CA 60.598 60.598 59.831 0.767 RESID 78 (R): CB 28.352 28.352 30.187 -1.835 RESID 78 (R): H 7.813 7.813 8.052 -0.239 RESID 79 (Y): N 120.411 120.411 119.745 0.666 RESID 79 (Y): HA 3.878 3.878 4.293 -0.415 RESID 79 (Y): C 176.080 176.080 177.458 -1.378 RESID 79 (Y): CA 63.669 63.669 60.785 2.884 RESID 79 (Y): CB 39.758 39.758 38.409 1.349 RESID 79 (Y): H 8.608 8.608 8.714 -0.106 RESID 80 (S): N 113.726 113.726 114.635 -0.909 RESID 80 (S): HA 3.880 3.880 3.826 0.054 RESID 80 (S): C 176.794 176.794 176.625 0.169 RESID 80 (S): CA 62.969 62.969 62.278 0.691 RESID 80 (S): CB 63.605 63.605 62.971 0.634 RESID 80 (S): H 8.234 8.234 8.130 0.104 RESID 81 (K): N 121.920 121.920 120.847 1.073 RESID 81 (K): HA 4.029 4.029 3.934 0.095 RESID 81 (K): C 179.342 179.342 178.515 0.827 RESID 81 (K): CA 60.138 60.138 59.067 1.071 RESID 81 (K): CB 33.238 33.238 32.208 1.030 RESID 81 (K): H 7.958 7.958 8.046 -0.088 RESID 82 (E): N 119.515 119.515 119.722 -0.207 RESID 82 (E): HA 3.945 3.945 3.948 -0.003 RESID 82 (E): C 180.689 180.689 179.105 1.584 RESID 82 (E): CA 60.920 60.920 59.673 1.247 RESID 82 (E): CB 30.885 30.885 29.668 1.218 RESID 82 (E): H 8.310 8.310 7.922 0.388 RESID 83 (I): N 121.362 121.362 120.055 1.307 RESID 83 (I): HA 3.889 3.889 3.765 0.124 RESID 83 (I): C 177.207 177.207 177.675 -0.468 RESID 83 (I): CA 62.754 62.754 63.810 -1.056 RESID 83 (I): CB 37.651 37.651 37.702 -0.051 RESID 83 (I): H 8.887 8.887 8.105 0.782 RESID 84 (E): N 122.327 122.327 119.879 2.448 RESID 84 (E): HA 4.028 4.028 3.884 0.144 RESID 84 (E): C 179.047 179.047 179.014 0.033 RESID 84 (E): CA 60.045 60.045 60.099 -0.054 RESID 84 (E): CB 30.099 30.099 29.220 0.879 RESID 84 (E): H 7.289 7.289 8.117 -0.828 RESID 85 (E): N 118.046 118.046 119.232 -1.186 RESID 85 (E): HA 3.966 3.966 3.968 -0.002 RESID 85 (E): C 178.614 178.614 179.077 -0.463 RESID 85 (E): CA 59.997 59.997 59.034 0.963 RESID 85 (E): CB 30.453 30.453 29.037 1.416 RESID 85 (E): H 7.545 7.545 8.153 -0.608 RESID 86 (Y): N 121.050 121.050 119.968 1.082 RESID 86 (Y): HA 4.094 4.094 4.255 -0.161 RESID 86 (Y): C 177.815 177.815 178.290 -0.475 RESID 86 (Y): CA 62.072 62.072 61.280 0.792 RESID 86 (Y): CB 39.954 39.954 38.276 1.678 RESID 86 (Y): H 8.277 8.277 8.044 0.233 RESID 87 (R): N 118.353 118.353 118.408 -0.055 RESID 87 (R): HA 3.877 3.877 3.962 -0.085 RESID 87 (R): C 178.067 178.067 178.793 -0.726 RESID 87 (R): CA 59.513 59.513 59.246 0.267 RESID 87 (R): CB 31.053 31.053 30.338 0.715 RESID 87 (R): H 8.249 8.249 8.395 -0.146 RESID 88 (K): N 118.205 118.205 117.549 0.656 RESID 88 (K): HA 3.982 3.982 4.063 -0.081 RESID 88 (K): C 178.050 178.050 177.482 0.568 RESID 88 (K): CA 59.265 59.265 58.638 0.627 RESID 88 (K): CB 33.499 33.499 32.651 0.848 RESID 88 (K): H 7.465 7.465 7.948 -0.483 RESID 89 (K): N 118.341 118.341 113.879 4.462 RESID 89 (K): HA 4.084 4.084 4.475 -0.391 RESID 89 (K): C 176.691 176.691 176.049 0.642 RESID 89 (K): CA 58.188 58.188 55.756 2.432 RESID 89 (K): CB 33.809 33.809 32.103 1.706 RESID 89 (K): H 7.580 7.580 7.794 -0.214 RESID 90 (N): N 117.604 117.604 118.939 -1.335 RESID 90 (N): HA 4.563 4.563 4.859 -0.296 RESID 90 (N): C 174.419 174.419 175.357 -0.938 RESID 90 (N): CA 54.433 54.433 54.341 0.092 RESID 90 (N): CB 40.182 40.182 40.172 0.010 RESID 90 (N): H 7.741 7.741 7.932 -0.191 RESID 91 (Q): N 111.990 111.990 120.973 -8.983 RESID 91 (Q): HA 4.213 4.213 4.534 -0.321 RESID 91 (Q): C 174.970 174.970 175.530 -0.560 RESID 91 (Q): CA 57.011 57.011 55.423 1.588 RESID 91 (Q): CB 30.358 30.358 29.967 0.391 RESID 91 (Q): H 7.925 7.925 7.994 -0.069 N HA C CA CB H RESID 15 (L): 2.677 -0.377 0.569 1.541 0.642 0.408 RESID 16 (A): 1.107 -1.255 -0.344 1.330 -0.972 -0.066 RESID 17 (P): ----- -0.133 0.492 1.607 0.667 ----- RESID 18 (K): 2.333 -0.029 1.342 0.139 0.608 0.440 RESID 19 (R): 1.888 -1.143 1.069 1.977 0.431 0.032 RESID 20 (A): 0.087 -0.532 1.092 1.127 -0.607 -1.054 RESID 21 (L): 3.197 -0.009 0.407 0.625 0.911 0.844 RESID 22 (S): 2.628 -0.141 -1.375 0.976 1.173 -0.499 RESID 23 (A): -1.927 0.003 -0.593 2.073 1.179 0.173 RESID 24 (Y): -2.719 -1.952 -2.005 -0.793 1.175 0.064 RESID 25 (M): -1.180 -0.542 1.796 1.192 0.398 -0.386 RESID 26 (F): -2.423 -0.046 0.887 3.207 1.576 -0.807 RESID 27 (Y): 3.825 -0.423 -0.784 1.821 0.949 -0.779 RESID 28 (V): 4.191 -0.239 -0.618 0.583 1.418 0.746 RESID 29 (K): -6.223 -0.147 -0.342 0.417 1.220 -1.445 RESID 30 (D): -2.892 0.209 0.081 0.134 1.896 -1.100 RESID 31 (K): 2.441 -0.011 -0.407 -1.860 0.290 1.075 RESID 32 (R): -1.456 -0.429 -1.758 1.815 0.613 0.483 RESID 33 (L): -5.202 0.052 -0.131 0.389 0.802 -1.674 RESID 34 (E): -0.631 -0.125 -0.260 0.831 1.896 -0.855 RESID 35 (I): -0.747 -0.009 -1.083 0.254 1.093 -0.116 RESID 36 (I): -0.845 -0.377 0.047 1.334 0.779 -0.307 RESID 37 (K): -0.282 -0.212 0.659 1.316 0.454 -0.477 RESID 38 (E): 0.678 -0.262 -0.226 1.819 0.837 -0.734 RESID 39 (K): -1.323 -0.077 -1.961 1.480 0.521 0.380 RESID 40 (P): ----- 0.106 1.171 1.314 0.678 ----- RESID 41 (E): -1.345 -0.033 1.080 0.487 -0.629 1.058 RESID 42 (L): 2.463 -0.250 0.138 2.271 0.473 0.698 RESID 43 (A): -2.368 -0.323 0.594 1.886 0.965 0.252 RESID 44 (K): -3.943 -0.180 0.149 1.337 1.337 -0.223 RESID 45 (D): 0.823 -0.120 -1.230 0.701 0.911 -0.259 RESID 46 (V): -1.930 0.045 1.843 0.383 0.886 -0.462 RESID 47 (A): 2.911 0.104 1.026 0.650 1.231 0.324 RESID 48 (Q): 1.056 -0.041 0.249 0.990 1.114 -0.539 RESID 49 (V): 2.956 -0.156 -0.471 2.656 1.825 -0.082 RESID 50 (G): -3.679 ----- 0.829 0.950 ----- -0.378 RESID 51 (K): 0.593 -0.035 0.319 1.176 1.546 -0.203 RESID 52 (L): -0.107 -0.278 1.737 1.197 1.425 0.250 RESID 53 (I): 2.186 -0.254 -0.930 5.499 2.916 0.536 RESID 54 (G): -0.573 ----- 1.596 1.510 ----- -0.329 RESID 55 (E): -0.145 0.091 0.162 0.741 1.287 -0.207 RESID 56 (A): 0.977 -0.111 1.430 1.659 1.780 -0.267 RESID 57 (W): -0.490 -0.298 -0.591 1.288 2.343 0.664 RESID 58 (G): -4.940 ----- -0.451 0.732 ----- -0.307 RESID 59 (Q): -1.251 0.111 -0.256 0.434 1.861 -0.638 RESID 60 (L): -1.345 0.129 1.148 0.150 1.177 -0.392 RESID 61 (S): 1.024 -0.125 -0.443 0.691 0.825 0.732 RESID 63 (A): ----- -0.078 1.522 1.372 1.064 ----- RESID 64 (Q): 0.169 -0.198 -0.107 0.779 2.293 -0.160 RESID 65 (K): -3.200 -0.011 -0.323 1.046 2.242 0.325 RESID 66 (A): -0.358 0.062 -0.616 0.870 0.662 -0.950 RESID 67 (P): ----- -0.169 0.933 1.354 0.588 ----- RESID 68 (Y): -3.542 -0.094 -0.058 1.354 -0.086 -1.079 RESID 69 (E): 2.531 0.259 1.004 0.330 0.345 -0.551 RESID 70 (K): 0.502 0.072 -0.326 0.504 -0.018 0.150 RESID 71 (K): 0.186 -0.514 0.418 2.451 0.231 -1.022 RESID 72 (A): -0.052 0.424 0.449 1.267 1.678 -0.108 RESID 73 (Q): 2.632 -0.048 1.269 1.619 0.010 0.192 RESID 74 (L): -0.516 0.163 1.170 0.792 0.904 -0.083 RESID 75 (D): 2.910 0.595 -0.353 0.448 2.106 -0.237 RESID 76 (K): -0.559 -0.051 0.346 1.447 0.633 0.253 RESID 77 (V): 2.352 -0.020 0.383 1.810 1.485 -0.844 RESID 78 (R): 1.442 0.084 0.644 0.767 -1.835 -0.239 RESID 79 (Y): 0.666 -0.415 -1.378 2.884 1.349 -0.106 RESID 80 (S): -0.909 0.054 0.169 0.691 0.634 0.104 RESID 81 (K): 1.073 0.095 0.827 1.071 1.030 -0.088 RESID 82 (E): -0.207 -0.003 1.584 1.247 1.218 0.388 RESID 83 (I): 1.307 0.124 -0.468 -1.056 -0.051 0.782 RESID 84 (E): 2.448 0.144 0.033 -0.054 0.879 -0.828 RESID 85 (E): -1.186 -0.002 -0.463 0.963 1.416 -0.608 RESID 86 (Y): 1.082 -0.161 -0.475 0.792 1.678 0.233 RESID 87 (R): -0.055 -0.085 -0.726 0.267 0.715 -0.146 RESID 88 (K): 0.656 -0.081 0.568 0.627 0.848 -0.483 RESID 89 (K): 4.462 -0.391 0.642 2.432 1.706 -0.214 RESID 90 (N): -1.335 -0.296 -0.938 0.092 0.010 -0.191 RESID 91 (Q): -8.983 -0.321 -0.560 1.588 0.391 -0.069 DATA CS_STAT_INFO N RMS: 2.475 ppm Count: 72 Average Difference: 0.089 +/- 2.490 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 79 Average Difference: 0.108 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 0.905 ppm Count: 77 Average Difference: -0.137 +/- 0.901 ppm DATA CS_STAT_INFO CA RMS: 1.458 ppm Count: 77 Average Difference: -1.100 +/- 0.963 ppm DATA CS_STAT_INFO CB RMS: 1.209 ppm Count: 74 Average Difference: -0.931 +/- 0.776 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 72 Average Difference: 0.153 +/- 0.576 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.322 4.322 4.394 -0.072 RESID 14 (P): C 176.783 176.783 176.511 0.272 RESID 14 (P): CA 64.643 64.643 63.869 0.774 RESID 14 (P): CB 33.114 33.114 31.994 1.120 RESID 15 (L): N 120.158 120.158 120.396 -0.238 RESID 15 (L): HA 4.238 4.238 4.437 -0.199 RESID 15 (L): C 176.361 176.361 175.700 0.661 RESID 15 (L): CA 55.395 55.395 54.320 1.075 RESID 15 (L): CB 42.619 42.619 40.754 1.865 RESID 15 (L): H 8.189 8.189 7.829 0.360 RESID 16 (A): N 124.269 124.269 121.459 2.810 RESID 16 (A): HA 3.496 3.496 4.877 -1.381 RESID 16 (A): C 175.124 175.124 175.091 0.033 RESID 16 (A): CA 51.457 51.457 50.071 1.386 RESID 16 (A): CB 18.105 18.105 19.819 -1.714 RESID 16 (A): H 7.500 7.500 7.289 0.211 RESID 17 (P): HA 4.157 4.157 4.368 -0.211 RESID 17 (P): C 176.396 176.396 176.050 0.346 RESID 17 (P): CA 63.588 63.588 62.227 1.361 RESID 17 (P): CB 32.850 32.850 32.005 0.845 RESID 18 (K): N 124.070 124.070 120.227 3.843 RESID 18 (K): HA 4.147 4.147 4.287 -0.140 RESID 18 (K): C 177.543 177.543 176.233 1.310 RESID 18 (K): CA 57.081 57.081 56.304 0.777 RESID 18 (K): CB 33.573 33.573 33.087 0.486 RESID 18 (K): H 8.886 8.886 8.266 0.620 RESID 19 (R): N 122.242 122.242 120.520 1.722 RESID 19 (R): HA 3.437 3.437 4.588 -1.151 RESID 19 (R): C 175.409 175.409 174.857 0.552 RESID 19 (R): CA 57.545 57.545 55.687 1.858 RESID 19 (R): CB 31.149 31.149 31.337 -0.188 RESID 19 (R): H 8.286 8.286 8.449 -0.163 RESID 20 (A): N 123.176 123.176 125.956 -2.780 RESID 20 (A): HA 4.139 4.139 4.503 -0.364 RESID 20 (A): C 177.843 177.843 176.021 1.822 RESID 20 (A): CA 52.391 52.391 51.499 0.892 RESID 20 (A): CB 19.397 19.397 20.388 -0.991 RESID 20 (A): H 7.348 7.348 8.057 -0.709 RESID 21 (L): N 125.680 125.680 121.169 4.511 RESID 21 (L): HA 4.194 4.194 4.620 -0.426 RESID 21 (L): C 177.091 177.091 175.947 1.144 RESID 21 (L): CA 55.472 55.472 54.496 0.976 RESID 21 (L): CB 43.931 43.931 43.877 0.054 RESID 21 (L): H 9.055 9.055 8.360 0.695 RESID 22 (S): N 116.686 116.686 114.644 2.042 RESID 22 (S): HA 4.427 4.427 4.920 -0.493 RESID 22 (S): C 174.241 174.241 175.086 -0.845 RESID 22 (S): CA 57.564 57.564 56.129 1.435 RESID 22 (S): CB 66.568 66.568 65.425 1.143 RESID 22 (S): H 7.549 7.549 8.017 -0.468 RESID 23 (A): N 123.382 123.382 124.759 -1.377 RESID 23 (A): HA 4.163 4.163 4.044 0.119 RESID 23 (A): C 178.863 178.863 179.635 -0.772 RESID 23 (A): CA 57.124 57.124 55.167 1.957 RESID 23 (A): CB 19.441 19.441 17.957 1.484 RESID 23 (A): H 9.035 9.035 8.866 0.169 RESID 24 (Y): N 115.979 115.979 117.705 -1.726 RESID 24 (Y): HA 2.590 2.590 4.345 -1.755 RESID 24 (Y): C 176.257 176.257 178.545 -2.288 RESID 24 (Y): CA 60.940 60.940 60.109 0.831 RESID 24 (Y): CB 39.106 39.106 37.922 1.184 RESID 24 (Y): H 8.206 8.206 8.358 -0.152 RESID 25 (M): N 116.391 116.391 117.706 -1.315 RESID 25 (M): HA 3.643 3.643 4.232 -0.589 RESID 25 (M): C 180.177 180.177 178.301 1.876 RESID 25 (M): CA 59.161 59.161 56.074 3.087 RESID 25 (M): CB 32.748 32.748 31.420 1.328 RESID 25 (M): H 7.433 7.433 7.828 -0.395 RESID 26 (F): N 118.699 118.699 122.494 -3.795 RESID 26 (F): HA 4.063 4.063 4.079 -0.016 RESID 26 (F): C 178.055 178.055 177.724 0.331 RESID 26 (F): CA 64.840 64.840 62.733 2.107 RESID 26 (F): CB 40.437 40.437 39.008 1.429 RESID 26 (F): H 7.982 7.982 8.504 -0.522 RESID 27 (Y): N 123.888 123.888 117.035 6.853 RESID 27 (Y): HA 3.576 3.576 4.158 -0.582 RESID 27 (Y): C 176.691 176.691 177.932 -1.241 RESID 27 (Y): CA 62.831 62.831 62.541 0.290 RESID 27 (Y): CB 39.238 39.238 38.320 0.918 RESID 27 (Y): H 7.843 7.843 8.196 -0.353 RESID 28 (V): N 119.501 119.501 119.656 -0.155 RESID 28 (V): HA 2.912 2.912 3.569 -0.657 RESID 28 (V): C 177.067 177.067 177.785 -0.718 RESID 28 (V): CA 67.149 67.149 66.424 0.725 RESID 28 (V): CB 32.599 32.599 31.212 1.387 RESID 28 (V): H 8.370 8.370 7.666 0.704 RESID 29 (K): N 114.512 114.512 119.359 -4.847 RESID 29 (K): HA 3.676 3.676 3.827 -0.151 RESID 29 (K): C 178.627 178.627 178.830 -0.203 RESID 29 (K): CA 60.349 60.349 59.809 0.540 RESID 29 (K): CB 33.278 33.278 31.632 1.646 RESID 29 (K): H 6.821 6.821 8.500 -1.679 RESID 30 (D): N 116.793 116.793 121.186 -4.393 RESID 30 (D): HA 4.466 4.466 4.253 0.213 RESID 30 (D): C 178.615 178.615 178.516 0.099 RESID 30 (D): CA 57.223 57.223 57.565 -0.341 RESID 30 (D): CB 42.066 42.066 40.229 1.837 RESID 30 (D): H 6.875 6.875 8.090 -1.215 RESID 31 (K): N 122.423 122.423 119.830 2.593 RESID 31 (K): HA 3.813 3.813 3.838 -0.025 RESID 31 (K): C 178.443 178.443 179.027 -0.584 RESID 31 (K): CA 57.494 57.494 59.461 -1.967 RESID 31 (K): CB 32.539 32.539 32.163 0.376 RESID 31 (K): H 8.910 8.910 8.112 0.798 RESID 32 (R): N 117.823 117.823 119.189 -1.366 RESID 32 (R): HA 3.540 3.540 4.030 -0.490 RESID 32 (R): C 176.951 176.951 178.733 -1.782 RESID 32 (R): CA 61.259 61.259 59.240 2.019 RESID 32 (R): CB 30.668 30.668 29.957 0.710 RESID 32 (R): H 8.501 8.501 8.286 0.215 RESID 33 (L): N 114.878 114.878 120.238 -5.360 RESID 33 (L): HA 3.871 3.871 3.848 0.023 RESID 33 (L): C 179.180 179.180 179.065 0.115 RESID 33 (L): CA 58.377 58.377 57.990 0.387 RESID 33 (L): CB 42.429 42.429 41.623 0.806 RESID 33 (L): H 6.549 6.549 8.065 -1.516 RESID 34 (E): N 118.637 118.637 119.211 -0.574 RESID 34 (E): HA 3.866 3.866 3.928 -0.062 RESID 34 (E): C 178.988 178.988 179.148 -0.160 RESID 34 (E): CA 60.248 60.248 59.654 0.594 RESID 34 (E): CB 31.325 31.325 29.591 1.734 RESID 34 (E): H 7.135 7.135 7.939 -0.804 RESID 35 (I): N 119.142 119.142 119.840 -0.698 RESID 35 (I): HA 3.693 3.693 3.810 -0.117 RESID 35 (I): C 177.789 177.789 178.706 -0.917 RESID 35 (I): CA 65.753 65.753 65.472 0.281 RESID 35 (I): CB 38.940 38.940 37.857 1.083 RESID 35 (I): H 8.076 8.076 8.390 -0.314 RESID 36 (I): N 116.296 116.296 118.094 -1.798 RESID 36 (I): HA 3.640 3.640 4.082 -0.442 RESID 36 (I): C 177.270 177.270 177.135 0.135 RESID 36 (I): CA 64.633 64.633 63.510 1.123 RESID 36 (I): CB 38.718 38.718 37.983 0.736 RESID 36 (I): H 7.754 7.754 8.133 -0.379 RESID 37 (K): N 119.626 119.626 118.893 0.733 RESID 37 (K): HA 3.922 3.922 4.140 -0.218 RESID 37 (K): C 178.129 178.129 177.762 0.367 RESID 37 (K): CA 59.996 59.996 58.519 1.477 RESID 37 (K): CB 33.487 33.487 32.974 0.513 RESID 37 (K): H 7.413 7.413 7.881 -0.468 RESID 38 (E): N 116.708 116.708 116.050 0.658 RESID 38 (E): HA 4.060 4.060 4.317 -0.257 RESID 38 (E): C 177.004 177.004 177.114 -0.110 RESID 38 (E): CA 59.070 59.070 57.487 1.583 RESID 38 (E): CB 31.665 31.665 30.833 0.832 RESID 38 (E): H 7.354 7.354 8.071 -0.717 RESID 39 (K): N 118.621 118.621 120.035 -1.414 RESID 39 (K): HA 4.690 4.690 4.806 -0.116 RESID 39 (K): C 172.792 172.792 174.716 -1.924 RESID 39 (K): CA 54.596 54.596 53.170 1.426 RESID 39 (K): CB 33.945 33.945 33.000 0.945 RESID 39 (K): H 8.176 8.176 7.827 0.349 RESID 40 (P): HA 4.429 4.429 4.338 0.091 RESID 40 (P): C 179.829 179.829 177.618 2.211 RESID 40 (P): CA 66.040 66.040 64.447 1.593 RESID 40 (P): CB 32.606 32.606 32.059 0.547 RESID 41 (E): N 119.150 119.150 119.179 -0.029 RESID 41 (E): HA 4.143 4.143 4.189 -0.046 RESID 41 (E): C 178.502 178.502 178.172 0.330 RESID 41 (E): CA 59.485 59.485 58.613 0.872 RESID 41 (E): CB 28.574 28.574 29.437 -0.863 RESID 41 (E): H 9.789 9.789 8.664 1.125 RESID 42 (L): N 121.443 121.443 119.318 2.125 RESID 42 (L): HA 4.185 4.185 4.460 -0.275 RESID 42 (L): C 177.815 177.815 177.961 -0.146 RESID 42 (L): CA 56.730 56.730 54.595 2.135 RESID 42 (L): CB 42.013 42.013 41.647 0.366 RESID 42 (L): H 8.312 8.312 7.609 0.703 RESID 43 (A): N 119.949 119.949 123.016 -3.067 RESID 43 (A): HA 3.746 3.746 4.029 -0.283 RESID 43 (A): C 178.635 178.635 178.009 0.626 RESID 43 (A): CA 56.164 56.164 54.662 1.502 RESID 43 (A): CB 19.670 19.670 18.591 1.079 RESID 43 (A): H 7.554 7.554 7.237 0.317 RESID 44 (K): N 112.690 112.690 117.655 -4.965 RESID 44 (K): HA 4.232 4.232 4.364 -0.132 RESID 44 (K): C 175.949 175.949 175.715 0.234 RESID 44 (K): CA 56.987 56.987 55.287 1.700 RESID 44 (K): CB 33.345 33.345 32.250 1.095 RESID 44 (K): H 7.560 7.560 8.014 -0.454 RESID 45 (D): N 122.529 122.529 121.258 1.271 RESID 45 (D): HA 4.749 4.749 4.891 -0.142 RESID 45 (D): C 174.677 174.677 176.179 -1.502 RESID 45 (D): CA 53.030 53.030 52.502 0.528 RESID 45 (D): CB 41.549 41.549 40.979 0.570 RESID 45 (D): H 7.672 7.672 8.031 -0.359 RESID 46 (V): N 121.529 121.529 124.872 -3.343 RESID 46 (V): HA 3.639 3.639 3.537 0.102 RESID 46 (V): C 179.102 179.102 177.304 1.798 RESID 46 (V): CA 66.430 66.430 66.358 0.072 RESID 46 (V): CB 32.650 32.650 31.851 0.799 RESID 46 (V): H 7.808 7.808 8.252 -0.444 RESID 47 (A): N 123.933 123.933 120.826 3.107 RESID 47 (A): HA 4.112 4.112 3.956 0.156 RESID 47 (A): C 180.665 180.665 179.595 1.070 RESID 47 (A): CA 55.822 55.822 55.128 0.694 RESID 47 (A): CB 19.129 19.129 17.839 1.290 RESID 47 (A): H 8.505 8.505 8.222 0.283 RESID 48 (Q): N 120.047 120.047 118.925 1.122 RESID 48 (Q): HA 4.033 4.033 4.052 -0.019 RESID 48 (Q): C 178.486 178.486 178.192 0.294 RESID 48 (Q): CA 59.436 59.436 58.447 0.989 RESID 48 (Q): CB 29.436 29.436 28.435 1.001 RESID 48 (Q): H 7.852 7.852 8.235 -0.383 RESID 49 (V): N 119.185 119.185 116.211 2.974 RESID 49 (V): HA 3.424 3.424 3.641 -0.217 RESID 49 (V): C 177.519 177.519 177.881 -0.362 RESID 49 (V): CA 68.854 68.854 66.345 2.509 RESID 49 (V): CB 32.454 32.454 31.118 1.336 RESID 49 (V): H 7.984 7.984 8.019 -0.035 RESID 50 (G): N 104.919 104.919 108.341 -3.422 RESID 50 (G): C 176.825 176.825 176.122 0.703 RESID 50 (G): CA 48.398 48.398 47.332 1.066 RESID 50 (G): H 8.020 8.020 8.386 -0.366 RESID 51 (K): N 123.422 123.422 122.582 0.840 RESID 51 (K): HA 4.032 4.032 4.149 -0.117 RESID 51 (K): C 179.332 179.332 179.253 0.079 RESID 51 (K): CA 60.246 60.246 58.293 1.953 RESID 51 (K): CB 33.626 33.626 31.923 1.703 RESID 51 (K): H 7.699 7.699 7.967 -0.268 RESID 52 (L): N 120.442 120.442 120.994 -0.552 RESID 52 (L): HA 4.041 4.041 3.956 0.085 RESID 52 (L): C 180.984 180.984 179.054 1.930 RESID 52 (L): CA 58.855 58.855 58.121 0.734 RESID 52 (L): CB 43.046 43.046 41.622 1.424 RESID 52 (L): H 8.088 8.088 8.217 -0.129 RESID 53 (I): N 121.249 121.249 119.232 2.017 RESID 53 (I): HA 3.557 3.557 3.776 -0.219 RESID 53 (I): C 177.945 177.945 178.168 -0.223 RESID 53 (I): CA 67.431 67.431 64.854 2.577 RESID 53 (I): CB 38.887 38.887 37.190 1.697 RESID 53 (I): H 8.475 8.475 8.275 0.200 RESID 54 (G): N 107.755 107.755 107.687 0.068 RESID 54 (G): C 177.691 177.691 176.483 1.208 RESID 54 (G): CA 48.997 48.997 47.696 1.301 RESID 54 (G): H 8.130 8.130 8.491 -0.361 RESID 55 (E): N 122.138 122.138 122.587 -0.449 RESID 55 (E): HA 4.032 4.032 3.919 0.113 RESID 55 (E): C 179.146 179.146 178.967 0.179 RESID 55 (E): CA 59.958 59.958 59.179 0.779 RESID 55 (E): CB 30.551 30.551 29.466 1.085 RESID 55 (E): H 8.089 8.089 8.262 -0.173 RESID 56 (A): N 122.985 122.985 122.099 0.886 RESID 56 (A): HA 4.107 4.107 4.016 0.091 RESID 56 (A): C 181.177 181.177 178.752 2.425 RESID 56 (A): CA 56.414 56.414 55.044 1.369 RESID 56 (A): CB 19.948 19.948 18.299 1.649 RESID 56 (A): H 7.947 7.947 8.240 -0.293 RESID 57 (W): N 120.485 120.485 119.089 1.396 RESID 57 (W): HA 3.940 3.940 4.119 -0.179 RESID 57 (W): C 178.537 178.537 179.136 -0.599 RESID 57 (W): CA 60.633 60.633 58.931 1.702 RESID 57 (W): CB 31.681 31.681 29.411 2.270 RESID 57 (W): H 8.910 8.910 8.400 0.510 RESID 58 (G): N 102.004 102.004 107.560 -5.556 RESID 58 (G): C 174.723 174.723 174.994 -0.271 RESID 58 (G): CA 47.091 47.091 46.237 0.854 RESID 58 (G): H 7.668 7.668 8.080 -0.412 RESID 59 (Q): N 116.202 116.202 116.322 -0.120 RESID 59 (Q): HA 4.259 4.259 4.447 -0.188 RESID 59 (Q): C 176.221 176.221 175.605 0.616 RESID 59 (Q): CA 55.967 55.967 54.588 1.379 RESID 59 (Q): CB 30.741 30.741 29.132 1.609 RESID 59 (Q): H 7.189 7.189 7.676 -0.487 RESID 60 (L): N 120.776 120.776 123.059 -2.283 RESID 60 (L): HA 4.185 4.185 4.328 -0.143 RESID 60 (L): C 177.372 177.372 177.010 0.362 RESID 60 (L): CA 56.061 56.061 55.522 0.539 RESID 60 (L): CB 43.696 43.696 42.263 1.433 RESID 60 (L): H 6.968 6.968 7.496 -0.528 RESID 61 (S): N 120.432 120.432 119.743 0.689 RESID 61 (S): HA 4.582 4.582 4.476 0.106 RESID 61 (S): C 173.500 173.500 174.366 -0.866 RESID 61 (S): CA 57.204 57.204 58.545 -1.341 RESID 61 (S): CB 63.980 63.980 63.650 0.330 RESID 61 (S): H 8.885 8.885 8.318 0.567 RESID 63 (A): HA 4.089 4.089 4.186 -0.097 RESID 63 (A): C 180.570 180.570 179.286 1.284 RESID 63 (A): CA 56.005 56.005 54.645 1.360 RESID 63 (A): CB 19.317 19.317 18.019 1.298 RESID 64 (Q): N 116.774 116.774 116.269 0.505 RESID 64 (Q): HA 4.122 4.122 4.358 -0.236 RESID 64 (Q): C 178.275 178.275 178.371 -0.096 RESID 64 (Q): CA 58.622 58.622 57.876 0.746 RESID 64 (Q): CB 31.350 31.350 28.887 2.463 RESID 64 (Q): H 7.603 7.603 8.201 -0.598 RESID 65 (K): N 117.203 117.203 120.132 -2.929 RESID 65 (K): HA 4.129 4.129 4.219 -0.090 RESID 65 (K): C 178.449 178.449 178.870 -0.421 RESID 65 (K): CA 59.891 59.891 58.647 1.244 RESID 65 (K): CB 34.351 34.351 32.078 2.273 RESID 65 (K): H 7.810 7.810 7.924 -0.114 RESID 66 (A): N 122.218 122.218 122.588 -0.370 RESID 66 (A): HA 4.290 4.290 4.239 0.051 RESID 66 (A): C 176.135 176.135 176.731 -0.596 RESID 66 (A): CA 57.745 57.745 56.949 0.796 RESID 66 (A): CB 17.033 17.033 16.404 0.629 RESID 66 (A): H 7.469 7.469 8.422 -0.953 RESID 67 (P): HA 4.142 4.142 4.311 -0.169 RESID 67 (P): C 179.591 179.591 178.651 0.940 RESID 67 (P): CA 66.960 66.960 65.594 1.366 RESID 67 (P): CB 32.014 32.014 31.435 0.579 RESID 68 (Y): N 117.140 117.140 120.792 -3.652 RESID 68 (Y): HA 3.940 3.940 4.055 -0.115 RESID 68 (Y): C 177.733 177.733 177.750 -0.017 RESID 68 (Y): CA 63.505 63.505 62.233 1.272 RESID 68 (Y): CB 38.503 38.503 38.644 -0.141 RESID 68 (Y): H 7.268 7.268 8.352 -1.084 RESID 69 (E): N 120.747 120.747 118.233 2.514 RESID 69 (E): HA 4.253 4.253 4.009 0.244 RESID 69 (E): C 179.805 179.805 178.982 0.823 RESID 69 (E): CA 60.145 60.145 59.425 0.720 RESID 69 (E): CB 29.808 29.808 29.246 0.562 RESID 69 (E): H 8.048 8.048 8.589 -0.541 RESID 70 (K): N 120.938 120.938 120.272 0.666 RESID 70 (K): HA 4.020 4.020 3.986 0.034 RESID 70 (K): C 178.740 178.740 179.114 -0.374 RESID 70 (K): CA 60.202 60.202 59.479 0.723 RESID 70 (K): CB 32.419 32.419 32.253 0.166 RESID 70 (K): H 8.301 8.301 8.180 0.121 RESID 71 (K): N 118.427 118.427 118.552 -0.125 RESID 71 (K): HA 3.528 3.528 4.026 -0.498 RESID 71 (K): C 179.280 179.280 178.741 0.539 RESID 71 (K): CA 61.146 61.146 58.886 2.260 RESID 71 (K): CB 32.196 32.196 31.837 0.359 RESID 71 (K): H 7.234 7.234 8.245 -1.011 RESID 72 (A): N 122.126 122.126 121.850 0.276 RESID 72 (A): HA 4.357 4.357 3.934 0.423 RESID 72 (A): C 180.468 180.468 179.677 0.791 RESID 72 (A): CA 56.457 56.457 55.118 1.339 RESID 72 (A): CB 19.562 19.562 17.779 1.783 RESID 72 (A): H 7.890 7.890 7.859 0.031 RESID 73 (Q): N 121.659 121.659 118.913 2.746 RESID 73 (Q): HA 4.029 4.029 3.963 0.066 RESID 73 (Q): C 179.576 179.576 178.191 1.385 RESID 73 (Q): CA 60.427 60.427 58.825 1.602 RESID 73 (Q): CB 28.732 28.732 28.690 0.042 RESID 73 (Q): H 8.353 8.353 8.111 0.242 RESID 74 (L): N 119.752 119.752 121.138 -1.386 RESID 74 (L): HA 4.046 4.046 3.833 0.213 RESID 74 (L): C 180.424 180.424 179.186 1.238 RESID 74 (L): CA 58.675 58.675 58.681 -0.006 RESID 74 (L): CB 42.376 42.376 41.610 0.766 RESID 74 (L): H 8.160 8.160 8.193 -0.033 RESID 75 (D): N 122.159 122.159 118.709 3.450 RESID 75 (D): HA 4.988 4.988 4.293 0.695 RESID 75 (D): C 178.046 178.046 178.608 -0.562 RESID 75 (D): CA 58.191 58.191 57.588 0.603 RESID 75 (D): CB 42.958 42.958 40.217 2.741 RESID 75 (D): H 8.361 8.361 8.352 0.009 RESID 76 (K): N 119.861 119.861 121.484 -1.623 RESID 76 (K): HA 3.988 3.988 3.951 0.037 RESID 76 (K): C 179.668 179.668 178.719 0.949 RESID 76 (K): CA 60.984 60.984 59.429 1.555 RESID 76 (K): CB 33.124 33.124 32.362 0.762 RESID 76 (K): H 7.940 7.940 7.760 0.180 RESID 77 (V): N 121.485 121.485 118.898 2.587 RESID 77 (V): HA 3.687 3.687 3.641 0.046 RESID 77 (V): C 178.070 178.070 178.014 0.056 RESID 77 (V): CA 67.359 67.359 66.928 0.431 RESID 77 (V): CB 32.645 32.645 31.255 1.390 RESID 77 (V): H 7.401 7.401 8.329 -0.928 RESID 78 (R): N 121.960 121.960 119.845 2.115 RESID 78 (R): HA 4.010 4.010 3.874 0.136 RESID 78 (R): C 179.144 179.144 178.555 0.589 RESID 78 (R): CA 60.598 60.598 60.273 0.326 RESID 78 (R): CB 28.352 28.352 30.113 -1.761 RESID 78 (R): H 7.813 7.813 8.233 -0.420 RESID 79 (Y): N 120.411 120.411 119.907 0.504 RESID 79 (Y): HA 3.878 3.878 4.085 -0.207 RESID 79 (Y): C 176.080 176.080 177.462 -1.382 RESID 79 (Y): CA 63.669 63.669 61.157 2.512 RESID 79 (Y): CB 39.758 39.758 38.163 1.595 RESID 79 (Y): H 8.608 8.608 8.437 0.171 RESID 80 (S): N 113.726 113.726 114.596 -0.870 RESID 80 (S): HA 3.880 3.880 3.788 0.092 RESID 80 (S): C 176.794 176.794 176.611 0.183 RESID 80 (S): CA 62.969 62.969 62.245 0.724 RESID 80 (S): CB 63.605 63.605 62.937 0.668 RESID 80 (S): H 8.234 8.234 8.241 -0.007 RESID 81 (K): N 121.920 121.920 121.400 0.520 RESID 81 (K): HA 4.029 4.029 4.188 -0.159 RESID 81 (K): C 179.342 179.342 178.814 0.528 RESID 81 (K): CA 60.138 60.138 58.888 1.250 RESID 81 (K): CB 33.238 33.238 32.197 1.040 RESID 81 (K): H 7.958 7.958 8.137 -0.179 RESID 82 (E): N 119.515 119.515 119.527 -0.012 RESID 82 (E): HA 3.945 3.945 4.027 -0.082 RESID 82 (E): C 180.689 180.689 179.178 1.511 RESID 82 (E): CA 60.920 60.920 59.561 1.359 RESID 82 (E): CB 30.885 30.885 29.343 1.542 RESID 82 (E): H 8.310 8.310 7.967 0.343 RESID 83 (I): N 121.362 121.362 119.990 1.372 RESID 83 (I): HA 3.889 3.889 3.605 0.284 RESID 83 (I): C 177.207 177.207 177.755 -0.548 RESID 83 (I): CA 62.754 62.754 63.343 -0.589 RESID 83 (I): CB 37.651 37.651 37.784 -0.133 RESID 83 (I): H 8.887 8.887 7.815 1.072 RESID 84 (E): N 122.327 122.327 120.268 2.059 RESID 84 (E): HA 4.028 4.028 3.814 0.214 RESID 84 (E): C 179.047 179.047 178.845 0.202 RESID 84 (E): CA 60.045 60.045 60.620 -0.575 RESID 84 (E): CB 30.099 30.099 29.534 0.565 RESID 84 (E): H 7.289 7.289 8.076 -0.787 RESID 85 (E): N 118.046 118.046 119.202 -1.156 RESID 85 (E): HA 3.966 3.966 4.010 -0.044 RESID 85 (E): C 178.614 178.614 179.124 -0.510 RESID 85 (E): CA 59.997 59.997 59.087 0.910 RESID 85 (E): CB 30.453 30.453 29.242 1.211 RESID 85 (E): H 7.545 7.545 8.183 -0.638 RESID 86 (Y): N 121.050 121.050 120.063 0.987 RESID 86 (Y): HA 4.094 4.094 4.241 -0.147 RESID 86 (Y): C 177.815 177.815 178.276 -0.461 RESID 86 (Y): CA 62.072 62.072 61.778 0.294 RESID 86 (Y): CB 39.954 39.954 38.370 1.584 RESID 86 (Y): H 8.277 8.277 8.253 0.024 RESID 87 (R): N 118.353 118.353 118.487 -0.134 RESID 87 (R): HA 3.877 3.877 3.980 -0.103 RESID 87 (R): C 178.067 178.067 178.695 -0.628 RESID 87 (R): CA 59.513 59.513 59.317 0.196 RESID 87 (R): CB 31.053 31.053 30.284 0.769 RESID 87 (R): H 8.249 8.249 8.438 -0.189 RESID 88 (K): N 118.205 118.205 120.224 -2.019 RESID 88 (K): HA 3.982 3.982 4.127 -0.145 RESID 88 (K): C 178.050 178.050 177.590 0.460 RESID 88 (K): CA 59.265 59.265 58.562 0.703 RESID 88 (K): CB 33.499 33.499 32.619 0.880 RESID 88 (K): H 7.465 7.465 7.895 -0.430 RESID 89 (K): N 118.341 118.341 115.180 3.161 RESID 89 (K): HA 4.084 4.084 4.478 -0.394 RESID 89 (K): C 176.691 176.691 175.681 1.010 RESID 89 (K): CA 58.188 58.188 55.490 2.698 RESID 89 (K): CB 33.809 33.809 32.112 1.696 RESID 89 (K): H 7.580 7.580 7.780 -0.200 RESID 90 (N): N 117.604 117.604 118.994 -1.390 RESID 90 (N): HA 4.563 4.563 4.821 -0.258 RESID 90 (N): C 174.419 174.419 175.427 -1.008 RESID 90 (N): CA 54.433 54.433 54.155 0.278 RESID 90 (N): CB 40.182 40.182 40.910 -0.728 RESID 90 (N): H 7.741 7.741 7.888 -0.147 RESID 91 (Q): N 111.990 111.990 120.344 -8.354 RESID 91 (Q): HA 4.213 4.213 4.504 -0.291 RESID 91 (Q): C 174.970 174.970 175.595 -0.625 RESID 91 (Q): CA 57.011 57.011 55.173 1.838 RESID 91 (Q): CB 30.358 30.358 30.104 0.254 RESID 91 (Q): H 7.925 7.925 7.805 0.120 N HA C CA CB H RESID 15 (L): -0.238 -0.199 0.661 1.075 1.865 0.360 RESID 16 (A): 2.810 -1.381 0.033 1.386 -1.714 0.211 RESID 17 (P): ----- -0.211 0.346 1.361 0.845 ----- RESID 18 (K): 3.843 -0.140 1.310 0.777 0.486 0.620 RESID 19 (R): 1.722 -1.151 0.552 1.858 -0.188 -0.163 RESID 20 (A): -2.780 -0.364 1.822 0.892 -0.991 -0.709 RESID 21 (L): 4.511 -0.426 1.144 0.976 0.054 0.695 RESID 22 (S): 2.042 -0.493 -0.845 1.435 1.143 -0.468 RESID 23 (A): -1.377 0.119 -0.772 1.957 1.484 0.169 RESID 24 (Y): -1.726 -1.755 -2.288 0.831 1.184 -0.152 RESID 25 (M): -1.315 -0.589 1.876 3.087 1.328 -0.395 RESID 26 (F): -3.795 -0.016 0.331 2.107 1.429 -0.522 RESID 27 (Y): 6.853 -0.582 -1.241 0.290 0.918 -0.353 RESID 28 (V): -0.155 -0.657 -0.718 0.725 1.387 0.704 RESID 29 (K): -4.847 -0.151 -0.203 0.540 1.646 -1.679 RESID 30 (D): -4.393 0.213 0.099 -0.341 1.837 -1.215 RESID 31 (K): 2.593 -0.025 -0.584 -1.967 0.376 0.798 RESID 32 (R): -1.366 -0.490 -1.782 2.019 0.710 0.215 RESID 33 (L): -5.360 0.023 0.115 0.387 0.806 -1.516 RESID 34 (E): -0.574 -0.062 -0.160 0.594 1.734 -0.804 RESID 35 (I): -0.698 -0.117 -0.917 0.281 1.083 -0.314 RESID 36 (I): -1.798 -0.442 0.135 1.123 0.736 -0.379 RESID 37 (K): 0.733 -0.218 0.367 1.477 0.513 -0.468 RESID 38 (E): 0.658 -0.257 -0.110 1.583 0.832 -0.717 RESID 39 (K): -1.414 -0.116 -1.924 1.426 0.945 0.349 RESID 40 (P): ----- 0.091 2.211 1.593 0.547 ----- RESID 41 (E): -0.029 -0.046 0.330 0.872 -0.863 1.125 RESID 42 (L): 2.125 -0.275 -0.146 2.135 0.366 0.703 RESID 43 (A): -3.067 -0.283 0.626 1.502 1.079 0.317 RESID 44 (K): -4.965 -0.132 0.234 1.700 1.095 -0.454 RESID 45 (D): 1.271 -0.142 -1.502 0.528 0.570 -0.359 RESID 46 (V): -3.343 0.102 1.798 0.072 0.799 -0.444 RESID 47 (A): 3.107 0.156 1.070 0.694 1.290 0.283 RESID 48 (Q): 1.122 -0.019 0.294 0.989 1.001 -0.383 RESID 49 (V): 2.974 -0.217 -0.362 2.509 1.336 -0.035 RESID 50 (G): -3.422 ----- 0.703 1.066 ----- -0.366 RESID 51 (K): 0.840 -0.117 0.079 1.953 1.703 -0.268 RESID 52 (L): -0.552 0.085 1.930 0.734 1.424 -0.129 RESID 53 (I): 2.017 -0.219 -0.223 2.577 1.697 0.200 RESID 54 (G): 0.068 ----- 1.208 1.301 ----- -0.361 RESID 55 (E): -0.449 0.113 0.179 0.779 1.085 -0.173 RESID 56 (A): 0.886 0.091 2.425 1.369 1.649 -0.293 RESID 57 (W): 1.396 -0.179 -0.599 1.702 2.270 0.510 RESID 58 (G): -5.556 ----- -0.271 0.854 ----- -0.412 RESID 59 (Q): -0.120 -0.188 0.616 1.379 1.609 -0.487 RESID 60 (L): -2.283 -0.143 0.362 0.539 1.433 -0.528 RESID 61 (S): 0.689 0.106 -0.866 -1.341 0.330 0.567 RESID 63 (A): ----- -0.097 1.284 1.360 1.298 ----- RESID 64 (Q): 0.505 -0.236 -0.096 0.746 2.463 -0.598 RESID 65 (K): -2.929 -0.090 -0.421 1.244 2.273 -0.114 RESID 66 (A): -0.370 0.051 -0.596 0.796 0.629 -0.953 RESID 67 (P): ----- -0.169 0.940 1.366 0.579 ----- RESID 68 (Y): -3.652 -0.115 -0.017 1.272 -0.141 -1.084 RESID 69 (E): 2.514 0.244 0.823 0.720 0.562 -0.541 RESID 70 (K): 0.666 0.034 -0.374 0.723 0.166 0.121 RESID 71 (K): -0.125 -0.498 0.539 2.260 0.359 -1.011 RESID 72 (A): 0.276 0.423 0.791 1.339 1.783 0.031 RESID 73 (Q): 2.746 0.066 1.385 1.602 0.042 0.242 RESID 74 (L): -1.386 0.213 1.238 -0.006 0.766 -0.033 RESID 75 (D): 3.450 0.695 -0.562 0.603 2.741 0.009 RESID 76 (K): -1.623 0.037 0.949 1.555 0.762 0.180 RESID 77 (V): 2.587 0.046 0.056 0.431 1.390 -0.928 RESID 78 (R): 2.115 0.136 0.589 0.326 -1.761 -0.420 RESID 79 (Y): 0.504 -0.207 -1.382 2.512 1.595 0.171 RESID 80 (S): -0.870 0.092 0.183 0.724 0.668 -0.007 RESID 81 (K): 0.520 -0.159 0.528 1.250 1.040 -0.179 RESID 82 (E): -0.012 -0.082 1.511 1.359 1.542 0.343 RESID 83 (I): 1.372 0.284 -0.548 -0.589 -0.133 1.072 RESID 84 (E): 2.059 0.214 0.202 -0.575 0.565 -0.787 RESID 85 (E): -1.156 -0.044 -0.510 0.910 1.211 -0.638 RESID 86 (Y): 0.987 -0.147 -0.461 0.294 1.584 0.024 RESID 87 (R): -0.134 -0.103 -0.628 0.196 0.769 -0.189 RESID 88 (K): -2.019 -0.145 0.460 0.703 0.880 -0.430 RESID 89 (K): 3.161 -0.394 1.010 2.698 1.696 -0.200 RESID 90 (N): -1.390 -0.258 -1.008 0.278 -0.728 -0.147 RESID 91 (Q): -8.354 -0.291 -0.625 1.838 0.254 0.120 DATA CS_STAT_INFO N RMS: 2.636 ppm Count: 72 Average Difference: 0.193 +/- 2.647 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 79 Average Difference: 0.115 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 0.965 ppm Count: 77 Average Difference: -0.167 +/- 0.956 ppm DATA CS_STAT_INFO CA RMS: 1.344 ppm Count: 77 Average Difference: -1.040 +/- 0.857 ppm DATA CS_STAT_INFO CB RMS: 1.232 ppm Count: 74 Average Difference: -0.903 +/- 0.843 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 72 Average Difference: 0.176 +/- 0.552 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.322 4.322 4.351 -0.029 RESID 14 (P): C 176.783 176.783 177.203 -0.420 RESID 14 (P): CA 64.643 64.643 64.385 0.258 RESID 14 (P): CB 33.114 33.114 32.209 0.905 RESID 15 (L): N 120.158 120.158 116.229 3.929 RESID 15 (L): HA 4.238 4.238 4.687 -0.449 RESID 15 (L): C 176.361 176.361 174.995 1.366 RESID 15 (L): CA 55.395 55.395 53.816 1.579 RESID 15 (L): CB 42.619 42.619 41.580 1.040 RESID 15 (L): H 8.189 8.189 7.708 0.481 RESID 16 (A): N 124.269 124.269 121.859 2.410 RESID 16 (A): HA 3.496 3.496 4.953 -1.457 RESID 16 (A): C 175.124 175.124 175.147 -0.023 RESID 16 (A): CA 51.457 51.457 49.891 1.566 RESID 16 (A): CB 18.105 18.105 20.136 -2.031 RESID 16 (A): H 7.500 7.500 7.168 0.332 RESID 17 (P): HA 4.157 4.157 4.523 -0.366 RESID 17 (P): C 176.396 176.396 175.524 0.872 RESID 17 (P): CA 63.588 63.588 62.242 1.346 RESID 17 (P): CB 32.850 32.850 32.399 0.451 RESID 18 (K): N 124.070 124.070 121.100 2.970 RESID 18 (K): HA 4.147 4.147 4.260 -0.113 RESID 18 (K): C 177.543 177.543 176.314 1.229 RESID 18 (K): CA 57.081 57.081 56.527 0.554 RESID 18 (K): CB 33.573 33.573 32.672 0.901 RESID 18 (K): H 8.886 8.886 8.307 0.579 RESID 19 (R): N 122.242 122.242 123.944 -1.702 RESID 19 (R): HA 3.437 3.437 4.416 -0.979 RESID 19 (R): C 175.409 175.409 174.380 1.029 RESID 19 (R): CA 57.545 57.545 55.416 2.130 RESID 19 (R): CB 31.149 31.149 30.583 0.566 RESID 19 (R): H 8.286 8.286 8.178 0.108 RESID 20 (A): N 123.176 123.176 122.897 0.279 RESID 20 (A): HA 4.139 4.139 4.615 -0.476 RESID 20 (A): C 177.843 177.843 177.122 0.721 RESID 20 (A): CA 52.391 52.391 51.146 1.245 RESID 20 (A): CB 19.397 19.397 20.080 -0.683 RESID 20 (A): H 7.348 7.348 8.173 -0.825 RESID 21 (L): N 125.680 125.680 120.923 4.757 RESID 21 (L): HA 4.194 4.194 4.191 0.003 RESID 21 (L): C 177.091 177.091 176.331 0.760 RESID 21 (L): CA 55.472 55.472 54.779 0.693 RESID 21 (L): CB 43.931 43.931 43.060 0.870 RESID 21 (L): H 9.055 9.055 8.232 0.823 RESID 22 (S): N 116.686 116.686 114.386 2.300 RESID 22 (S): HA 4.427 4.427 4.473 -0.046 RESID 22 (S): C 174.241 174.241 175.845 -1.604 RESID 22 (S): CA 57.564 57.564 57.569 -0.005 RESID 22 (S): CB 66.568 66.568 64.226 2.342 RESID 22 (S): H 7.549 7.549 8.129 -0.580 RESID 23 (A): N 123.382 123.382 125.012 -1.630 RESID 23 (A): HA 4.163 4.163 4.088 0.075 RESID 23 (A): C 178.863 178.863 178.958 -0.095 RESID 23 (A): CA 57.124 57.124 54.868 2.256 RESID 23 (A): CB 19.441 19.441 18.503 0.938 RESID 23 (A): H 9.035 9.035 8.858 0.177 RESID 24 (Y): N 115.979 115.979 119.588 -3.609 RESID 24 (Y): HA 2.590 2.590 4.647 -2.057 RESID 24 (Y): C 176.257 176.257 177.587 -1.330 RESID 24 (Y): CA 60.940 60.940 60.741 0.199 RESID 24 (Y): CB 39.106 39.106 37.954 1.152 RESID 24 (Y): H 8.206 8.206 8.039 0.167 RESID 25 (M): N 116.391 116.391 116.841 -0.450 RESID 25 (M): HA 3.643 3.643 3.824 -0.181 RESID 25 (M): C 180.177 180.177 178.714 1.463 RESID 25 (M): CA 59.161 59.161 58.117 1.044 RESID 25 (M): CB 32.748 32.748 31.111 1.637 RESID 25 (M): H 7.433 7.433 8.320 -0.887 RESID 26 (F): N 118.699 118.699 120.224 -1.525 RESID 26 (F): HA 4.063 4.063 4.087 -0.024 RESID 26 (F): C 178.055 178.055 177.622 0.433 RESID 26 (F): CA 64.840 64.840 62.021 2.819 RESID 26 (F): CB 40.437 40.437 38.641 1.796 RESID 26 (F): H 7.982 7.982 8.139 -0.157 RESID 27 (Y): N 123.888 123.888 119.815 4.073 RESID 27 (Y): HA 3.576 3.576 4.012 -0.436 RESID 27 (Y): C 176.691 176.691 177.550 -0.859 RESID 27 (Y): CA 62.831 62.831 62.282 0.549 RESID 27 (Y): CB 39.238 39.238 38.418 0.820 RESID 27 (Y): H 7.843 7.843 7.857 -0.014 RESID 28 (V): N 119.501 119.501 119.135 0.366 RESID 28 (V): HA 2.912 2.912 3.425 -0.513 RESID 28 (V): C 177.067 177.067 177.741 -0.674 RESID 28 (V): CA 67.149 67.149 67.830 -0.681 RESID 28 (V): CB 32.599 32.599 31.238 1.361 RESID 28 (V): H 8.370 8.370 8.277 0.093 RESID 29 (K): N 114.512 114.512 118.327 -3.815 RESID 29 (K): HA 3.676 3.676 3.815 -0.139 RESID 29 (K): C 178.627 178.627 178.535 0.092 RESID 29 (K): CA 60.349 60.349 59.625 0.724 RESID 29 (K): CB 33.278 33.278 31.592 1.686 RESID 29 (K): H 6.821 6.821 8.043 -1.222 RESID 30 (D): N 116.793 116.793 121.061 -4.268 RESID 30 (D): HA 4.466 4.466 4.144 0.322 RESID 30 (D): C 178.615 178.615 178.431 0.184 RESID 30 (D): CA 57.223 57.223 57.148 0.075 RESID 30 (D): CB 42.066 42.066 40.230 1.836 RESID 30 (D): H 6.875 6.875 7.997 -1.122 RESID 31 (K): N 122.423 122.423 119.388 3.035 RESID 31 (K): HA 3.813 3.813 3.942 -0.129 RESID 31 (K): C 178.443 178.443 179.156 -0.713 RESID 31 (K): CA 57.494 57.494 59.187 -1.693 RESID 31 (K): CB 32.539 32.539 32.348 0.191 RESID 31 (K): H 8.910 8.910 8.121 0.789 RESID 32 (R): N 117.823 117.823 120.010 -2.187 RESID 32 (R): HA 3.540 3.540 3.997 -0.457 RESID 32 (R): C 176.951 176.951 178.682 -1.731 RESID 32 (R): CA 61.259 61.259 59.723 1.536 RESID 32 (R): CB 30.668 30.668 30.122 0.546 RESID 32 (R): H 8.501 8.501 7.960 0.541 RESID 33 (L): N 114.878 114.878 119.298 -4.420 RESID 33 (L): HA 3.871 3.871 3.849 0.022 RESID 33 (L): C 179.180 179.180 179.054 0.126 RESID 33 (L): CA 58.377 58.377 58.448 -0.071 RESID 33 (L): CB 42.429 42.429 41.726 0.703 RESID 33 (L): H 6.549 6.549 8.074 -1.525 RESID 34 (E): N 118.637 118.637 119.541 -0.904 RESID 34 (E): HA 3.866 3.866 3.870 -0.004 RESID 34 (E): C 178.988 178.988 179.081 -0.093 RESID 34 (E): CA 60.248 60.248 59.724 0.524 RESID 34 (E): CB 31.325 31.325 29.511 1.814 RESID 34 (E): H 7.135 7.135 7.874 -0.739 RESID 35 (I): N 119.142 119.142 119.492 -0.350 RESID 35 (I): HA 3.693 3.693 3.733 -0.040 RESID 35 (I): C 177.789 177.789 178.773 -0.984 RESID 35 (I): CA 65.753 65.753 65.330 0.423 RESID 35 (I): CB 38.940 38.940 37.907 1.033 RESID 35 (I): H 8.076 8.076 8.320 -0.244 RESID 36 (I): N 116.296 116.296 118.699 -2.403 RESID 36 (I): HA 3.640 3.640 3.958 -0.318 RESID 36 (I): C 177.270 177.270 177.645 -0.375 RESID 36 (I): CA 64.633 64.633 64.364 0.270 RESID 36 (I): CB 38.718 38.718 37.750 0.968 RESID 36 (I): H 7.754 7.754 8.026 -0.272 RESID 37 (K): N 119.626 119.626 120.534 -0.908 RESID 37 (K): HA 3.922 3.922 4.103 -0.181 RESID 37 (K): C 178.129 178.129 178.292 -0.163 RESID 37 (K): CA 59.996 59.996 58.940 1.056 RESID 37 (K): CB 33.487 33.487 32.775 0.712 RESID 37 (K): H 7.413 7.413 7.839 -0.426 RESID 38 (E): N 116.708 116.708 116.651 0.057 RESID 38 (E): HA 4.060 4.060 4.251 -0.191 RESID 38 (E): C 177.004 177.004 177.234 -0.230 RESID 38 (E): CA 59.070 59.070 57.731 1.339 RESID 38 (E): CB 31.665 31.665 30.513 1.152 RESID 38 (E): H 7.354 7.354 8.043 -0.689 RESID 39 (K): N 118.621 118.621 119.588 -0.967 RESID 39 (K): HA 4.690 4.690 4.843 -0.153 RESID 39 (K): C 172.792 172.792 174.999 -2.207 RESID 39 (K): CA 54.596 54.596 53.319 1.277 RESID 39 (K): CB 33.945 33.945 34.129 -0.184 RESID 39 (K): H 8.176 8.176 7.723 0.453 RESID 40 (P): HA 4.429 4.429 4.387 0.042 RESID 40 (P): C 179.829 179.829 177.198 2.631 RESID 40 (P): CA 66.040 66.040 64.603 1.437 RESID 40 (P): CB 32.606 32.606 31.991 0.615 RESID 41 (E): N 119.150 119.150 118.867 0.283 RESID 41 (E): HA 4.143 4.143 4.225 -0.082 RESID 41 (E): C 178.502 178.502 178.344 0.158 RESID 41 (E): CA 59.485 59.485 58.445 1.040 RESID 41 (E): CB 28.574 28.574 29.524 -0.950 RESID 41 (E): H 9.789 9.789 8.668 1.121 RESID 42 (L): N 121.443 121.443 120.039 1.404 RESID 42 (L): HA 4.185 4.185 4.666 -0.481 RESID 42 (L): C 177.815 177.815 177.721 0.094 RESID 42 (L): CA 56.730 56.730 54.522 2.208 RESID 42 (L): CB 42.013 42.013 41.915 0.098 RESID 42 (L): H 8.312 8.312 7.589 0.723 RESID 43 (A): N 119.949 119.949 121.525 -1.576 RESID 43 (A): HA 3.746 3.746 4.049 -0.303 RESID 43 (A): C 178.635 178.635 177.961 0.674 RESID 43 (A): CA 56.164 56.164 54.154 2.010 RESID 43 (A): CB 19.670 19.670 18.517 1.153 RESID 43 (A): H 7.554 7.554 7.426 0.128 RESID 44 (K): N 112.690 112.690 116.564 -3.874 RESID 44 (K): HA 4.232 4.232 4.443 -0.211 RESID 44 (K): C 175.949 175.949 175.710 0.239 RESID 44 (K): CA 56.987 56.987 55.555 1.432 RESID 44 (K): CB 33.345 33.345 32.228 1.117 RESID 44 (K): H 7.560 7.560 7.850 -0.290 RESID 45 (D): N 122.529 122.529 122.511 0.018 RESID 45 (D): HA 4.749 4.749 4.886 -0.137 RESID 45 (D): C 174.677 174.677 176.083 -1.406 RESID 45 (D): CA 53.030 53.030 52.852 0.178 RESID 45 (D): CB 41.549 41.549 40.103 1.446 RESID 45 (D): H 7.672 7.672 8.109 -0.437 RESID 46 (V): N 121.529 121.529 122.387 -0.858 RESID 46 (V): HA 3.639 3.639 3.571 0.068 RESID 46 (V): C 179.102 179.102 177.651 1.451 RESID 46 (V): CA 66.430 66.430 66.587 -0.157 RESID 46 (V): CB 32.650 32.650 31.668 0.982 RESID 46 (V): H 7.808 7.808 8.031 -0.223 RESID 47 (A): N 123.933 123.933 120.827 3.106 RESID 47 (A): HA 4.112 4.112 3.967 0.145 RESID 47 (A): C 180.665 180.665 179.622 1.043 RESID 47 (A): CA 55.822 55.822 55.191 0.631 RESID 47 (A): CB 19.129 19.129 18.166 0.963 RESID 47 (A): H 8.505 8.505 8.241 0.264 RESID 48 (Q): N 120.047 120.047 118.817 1.230 RESID 48 (Q): HA 4.033 4.033 4.130 -0.097 RESID 48 (Q): C 178.486 178.486 178.235 0.251 RESID 48 (Q): CA 59.436 59.436 58.473 0.963 RESID 48 (Q): CB 29.436 29.436 28.033 1.403 RESID 48 (Q): H 7.852 7.852 7.567 0.285 RESID 49 (V): N 119.185 119.185 116.969 2.216 RESID 49 (V): HA 3.424 3.424 3.652 -0.228 RESID 49 (V): C 177.519 177.519 178.192 -0.673 RESID 49 (V): CA 68.854 68.854 66.021 2.833 RESID 49 (V): CB 32.454 32.454 30.232 2.222 RESID 49 (V): H 7.984 7.984 8.026 -0.042 RESID 50 (G): N 104.919 104.919 108.581 -3.662 RESID 50 (G): C 176.825 176.825 175.753 1.072 RESID 50 (G): CA 48.398 48.398 47.417 0.981 RESID 50 (G): H 8.020 8.020 8.425 -0.405 RESID 51 (K): N 123.422 123.422 122.923 0.499 RESID 51 (K): HA 4.032 4.032 4.089 -0.057 RESID 51 (K): C 179.332 179.332 178.970 0.362 RESID 51 (K): CA 60.246 60.246 59.104 1.142 RESID 51 (K): CB 33.626 33.626 32.247 1.379 RESID 51 (K): H 7.699 7.699 7.894 -0.195 RESID 52 (L): N 120.442 120.442 119.936 0.506 RESID 52 (L): HA 4.041 4.041 3.976 0.065 RESID 52 (L): C 180.984 180.984 178.800 2.184 RESID 52 (L): CA 58.855 58.855 58.176 0.679 RESID 52 (L): CB 43.046 43.046 41.677 1.369 RESID 52 (L): H 8.088 8.088 7.850 0.238 RESID 53 (I): N 121.249 121.249 119.428 1.821 RESID 53 (I): HA 3.557 3.557 3.892 -0.335 RESID 53 (I): C 177.945 177.945 178.668 -0.723 RESID 53 (I): CA 67.431 67.431 62.984 4.447 RESID 53 (I): CB 38.887 38.887 36.085 2.802 RESID 53 (I): H 8.475 8.475 8.200 0.275 RESID 54 (G): N 107.755 107.755 107.907 -0.152 RESID 54 (G): C 177.691 177.691 176.462 1.229 RESID 54 (G): CA 48.997 48.997 47.616 1.381 RESID 54 (G): H 8.130 8.130 8.496 -0.366 RESID 55 (E): N 122.138 122.138 122.205 -0.067 RESID 55 (E): HA 4.032 4.032 3.994 0.038 RESID 55 (E): C 179.146 179.146 179.038 0.108 RESID 55 (E): CA 59.958 59.958 59.385 0.573 RESID 55 (E): CB 30.551 30.551 29.502 1.049 RESID 55 (E): H 8.089 8.089 8.181 -0.092 RESID 56 (A): N 122.985 122.985 122.269 0.716 RESID 56 (A): HA 4.107 4.107 4.099 0.008 RESID 56 (A): C 181.177 181.177 179.491 1.686 RESID 56 (A): CA 56.414 56.414 55.178 1.236 RESID 56 (A): CB 19.948 19.948 18.517 1.431 RESID 56 (A): H 7.947 7.947 8.410 -0.463 RESID 57 (W): N 120.485 120.485 120.519 -0.034 RESID 57 (W): HA 3.940 3.940 4.225 -0.285 RESID 57 (W): C 178.537 178.537 179.145 -0.608 RESID 57 (W): CA 60.633 60.633 59.131 1.502 RESID 57 (W): CB 31.681 31.681 29.336 2.345 RESID 57 (W): H 8.910 8.910 8.160 0.750 RESID 58 (G): N 102.004 102.004 106.551 -4.547 RESID 58 (G): C 174.723 174.723 175.173 -0.450 RESID 58 (G): CA 47.091 47.091 46.286 0.805 RESID 58 (G): H 7.668 7.668 7.956 -0.288 RESID 59 (Q): N 116.202 116.202 117.273 -1.071 RESID 59 (Q): HA 4.259 4.259 4.251 0.008 RESID 59 (Q): C 176.221 176.221 176.414 -0.193 RESID 59 (Q): CA 55.967 55.967 54.974 0.993 RESID 59 (Q): CB 30.741 30.741 29.219 1.522 RESID 59 (Q): H 7.189 7.189 7.828 -0.639 RESID 60 (L): N 120.776 120.776 121.252 -0.476 RESID 60 (L): HA 4.185 4.185 4.100 0.085 RESID 60 (L): C 177.372 177.372 177.009 0.363 RESID 60 (L): CA 56.061 56.061 55.896 0.165 RESID 60 (L): CB 43.696 43.696 42.739 0.957 RESID 60 (L): H 6.968 6.968 7.446 -0.478 RESID 61 (S): N 120.432 120.432 118.214 2.218 RESID 61 (S): HA 4.582 4.582 4.838 -0.256 RESID 61 (S): C 173.500 173.500 173.649 -0.149 RESID 61 (S): CA 57.204 57.204 56.191 1.013 RESID 61 (S): CB 63.980 63.980 63.871 0.109 RESID 61 (S): H 8.885 8.885 8.217 0.668 RESID 63 (A): HA 4.089 4.089 4.142 -0.053 RESID 63 (A): C 180.570 180.570 179.191 1.379 RESID 63 (A): CA 56.005 56.005 54.845 1.160 RESID 63 (A): CB 19.317 19.317 18.192 1.125 RESID 64 (Q): N 116.774 116.774 116.530 0.244 RESID 64 (Q): HA 4.122 4.122 4.404 -0.282 RESID 64 (Q): C 178.275 178.275 178.376 -0.101 RESID 64 (Q): CA 58.622 58.622 58.265 0.357 RESID 64 (Q): CB 31.350 31.350 28.722 2.628 RESID 64 (Q): H 7.603 7.603 7.909 -0.306 RESID 65 (K): N 117.203 117.203 120.835 -3.632 RESID 65 (K): HA 4.129 4.129 4.221 -0.092 RESID 65 (K): C 178.449 178.449 178.775 -0.326 RESID 65 (K): CA 59.891 59.891 58.670 1.221 RESID 65 (K): CB 34.351 34.351 32.150 2.201 RESID 65 (K): H 7.810 7.810 7.910 -0.100 RESID 66 (A): N 122.218 122.218 122.627 -0.409 RESID 66 (A): HA 4.290 4.290 4.230 0.060 RESID 66 (A): C 176.135 176.135 176.733 -0.598 RESID 66 (A): CA 57.745 57.745 56.951 0.794 RESID 66 (A): CB 17.033 17.033 16.387 0.645 RESID 66 (A): H 7.469 7.469 8.547 -1.078 RESID 67 (P): HA 4.142 4.142 4.321 -0.179 RESID 67 (P): C 179.591 179.591 178.672 0.919 RESID 67 (P): CA 66.960 66.960 65.612 1.348 RESID 67 (P): CB 32.014 32.014 31.434 0.580 RESID 68 (Y): N 117.140 117.140 120.607 -3.467 RESID 68 (Y): HA 3.940 3.940 4.028 -0.088 RESID 68 (Y): C 177.733 177.733 177.579 0.154 RESID 68 (Y): CA 63.505 63.505 62.070 1.435 RESID 68 (Y): CB 38.503 38.503 38.453 0.050 RESID 68 (Y): H 7.268 7.268 8.410 -1.142 RESID 69 (E): N 120.747 120.747 118.423 2.324 RESID 69 (E): HA 4.253 4.253 3.851 0.402 RESID 69 (E): C 179.805 179.805 178.700 1.105 RESID 69 (E): CA 60.145 60.145 59.773 0.372 RESID 69 (E): CB 29.808 29.808 29.504 0.304 RESID 69 (E): H 8.048 8.048 8.636 -0.588 RESID 70 (K): N 120.938 120.938 120.788 0.150 RESID 70 (K): HA 4.020 4.020 4.018 0.002 RESID 70 (K): C 178.740 178.740 179.064 -0.324 RESID 70 (K): CA 60.202 60.202 59.130 1.072 RESID 70 (K): CB 32.419 32.419 32.000 0.419 RESID 70 (K): H 8.301 8.301 8.156 0.145 RESID 71 (K): N 118.427 118.427 118.278 0.149 RESID 71 (K): HA 3.528 3.528 4.052 -0.524 RESID 71 (K): C 179.280 179.280 178.637 0.643 RESID 71 (K): CA 61.146 61.146 59.363 1.783 RESID 71 (K): CB 32.196 32.196 32.020 0.176 RESID 71 (K): H 7.234 7.234 8.300 -1.066 RESID 72 (A): N 122.126 122.126 122.593 -0.467 RESID 72 (A): HA 4.357 4.357 3.848 0.509 RESID 72 (A): C 180.468 180.468 179.458 1.010 RESID 72 (A): CA 56.457 56.457 55.236 1.220 RESID 72 (A): CB 19.562 19.562 17.775 1.787 RESID 72 (A): H 7.890 7.890 7.778 0.112 RESID 73 (Q): N 121.659 121.659 118.972 2.687 RESID 73 (Q): HA 4.029 4.029 4.036 -0.007 RESID 73 (Q): C 179.576 179.576 178.281 1.295 RESID 73 (Q): CA 60.427 60.427 58.930 1.497 RESID 73 (Q): CB 28.732 28.732 28.716 0.016 RESID 73 (Q): H 8.353 8.353 8.137 0.216 RESID 74 (L): N 119.752 119.752 120.635 -0.883 RESID 74 (L): HA 4.046 4.046 3.819 0.227 RESID 74 (L): C 180.424 180.424 179.158 1.266 RESID 74 (L): CA 58.675 58.675 58.022 0.653 RESID 74 (L): CB 42.376 42.376 41.508 0.868 RESID 74 (L): H 8.160 8.160 8.274 -0.114 RESID 75 (D): N 122.159 122.159 118.999 3.160 RESID 75 (D): HA 4.988 4.988 4.329 0.659 RESID 75 (D): C 178.046 178.046 178.613 -0.567 RESID 75 (D): CA 58.191 58.191 57.549 0.642 RESID 75 (D): CB 42.958 42.958 40.083 2.875 RESID 75 (D): H 8.361 8.361 8.491 -0.130 RESID 76 (K): N 119.861 119.861 121.398 -1.537 RESID 76 (K): HA 3.988 3.988 4.020 -0.032 RESID 76 (K): C 179.668 179.668 179.007 0.661 RESID 76 (K): CA 60.984 60.984 59.552 1.432 RESID 76 (K): CB 33.124 33.124 32.336 0.789 RESID 76 (K): H 7.940 7.940 7.804 0.136 RESID 77 (V): N 121.485 121.485 119.326 2.159 RESID 77 (V): HA 3.687 3.687 3.640 0.047 RESID 77 (V): C 178.070 178.070 178.111 -0.041 RESID 77 (V): CA 67.359 67.359 65.737 1.622 RESID 77 (V): CB 32.645 32.645 31.151 1.494 RESID 77 (V): H 7.401 7.401 8.124 -0.723 RESID 78 (R): N 121.960 121.960 120.261 1.699 RESID 78 (R): HA 4.010 4.010 3.902 0.108 RESID 78 (R): C 179.144 179.144 178.678 0.466 RESID 78 (R): CA 60.598 60.598 59.975 0.623 RESID 78 (R): CB 28.352 28.352 30.115 -1.763 RESID 78 (R): H 7.813 7.813 8.269 -0.456 RESID 79 (Y): N 120.411 120.411 120.241 0.170 RESID 79 (Y): HA 3.878 3.878 4.106 -0.228 RESID 79 (Y): C 176.080 176.080 177.197 -1.117 RESID 79 (Y): CA 63.669 63.669 59.700 3.969 RESID 79 (Y): CB 39.758 39.758 38.023 1.734 RESID 79 (Y): H 8.608 8.608 8.726 -0.118 RESID 80 (S): N 113.726 113.726 115.886 -2.160 RESID 80 (S): HA 3.880 3.880 3.629 0.251 RESID 80 (S): C 176.794 176.794 176.461 0.333 RESID 80 (S): CA 62.969 62.969 61.716 1.253 RESID 80 (S): CB 63.605 63.605 62.872 0.733 RESID 80 (S): H 8.234 8.234 8.200 0.034 RESID 81 (K): N 121.920 121.920 121.337 0.583 RESID 81 (K): HA 4.029 4.029 3.935 0.094 RESID 81 (K): C 179.342 179.342 178.498 0.844 RESID 81 (K): CA 60.138 60.138 58.885 1.253 RESID 81 (K): CB 33.238 33.238 32.108 1.130 RESID 81 (K): H 7.958 7.958 8.082 -0.124 RESID 82 (E): N 119.515 119.515 119.414 0.101 RESID 82 (E): HA 3.945 3.945 3.965 -0.020 RESID 82 (E): C 180.689 180.689 179.166 1.523 RESID 82 (E): CA 60.920 60.920 59.563 1.357 RESID 82 (E): CB 30.885 30.885 29.405 1.480 RESID 82 (E): H 8.310 8.310 7.953 0.357 RESID 83 (I): N 121.362 121.362 120.299 1.063 RESID 83 (I): HA 3.889 3.889 3.694 0.195 RESID 83 (I): C 177.207 177.207 177.869 -0.662 RESID 83 (I): CA 62.754 62.754 63.634 -0.880 RESID 83 (I): CB 37.651 37.651 37.809 -0.158 RESID 83 (I): H 8.887 8.887 8.090 0.797 RESID 84 (E): N 122.327 122.327 120.238 2.089 RESID 84 (E): HA 4.028 4.028 3.907 0.121 RESID 84 (E): C 179.047 179.047 179.332 -0.285 RESID 84 (E): CA 60.045 60.045 59.899 0.146 RESID 84 (E): CB 30.099 30.099 28.970 1.129 RESID 84 (E): H 7.289 7.289 8.090 -0.801 RESID 85 (E): N 118.046 118.046 119.330 -1.284 RESID 85 (E): HA 3.966 3.966 4.098 -0.132 RESID 85 (E): C 178.614 178.614 179.438 -0.824 RESID 85 (E): CA 59.997 59.997 59.229 0.768 RESID 85 (E): CB 30.453 30.453 29.634 0.819 RESID 85 (E): H 7.545 7.545 8.178 -0.633 RESID 86 (Y): N 121.050 121.050 119.250 1.800 RESID 86 (Y): HA 4.094 4.094 4.270 -0.176 RESID 86 (Y): C 177.815 177.815 178.292 -0.477 RESID 86 (Y): CA 62.072 62.072 61.350 0.722 RESID 86 (Y): CB 39.954 39.954 38.191 1.763 RESID 86 (Y): H 8.277 8.277 8.391 -0.114 RESID 87 (R): N 118.353 118.353 117.783 0.570 RESID 87 (R): HA 3.877 3.877 3.991 -0.114 RESID 87 (R): C 178.067 178.067 178.808 -0.741 RESID 87 (R): CA 59.513 59.513 59.558 -0.045 RESID 87 (R): CB 31.053 31.053 30.242 0.811 RESID 87 (R): H 8.249 8.249 8.414 -0.165 RESID 88 (K): N 118.205 118.205 117.423 0.782 RESID 88 (K): HA 3.982 3.982 4.025 -0.043 RESID 88 (K): C 178.050 178.050 177.284 0.766 RESID 88 (K): CA 59.265 59.265 59.391 -0.126 RESID 88 (K): CB 33.499 33.499 32.756 0.743 RESID 88 (K): H 7.465 7.465 7.963 -0.498 RESID 89 (K): N 118.341 118.341 114.753 3.588 RESID 89 (K): HA 4.084 4.084 4.443 -0.359 RESID 89 (K): C 176.691 176.691 176.263 0.428 RESID 89 (K): CA 58.188 58.188 55.942 2.246 RESID 89 (K): CB 33.809 33.809 32.010 1.799 RESID 89 (K): H 7.580 7.580 7.703 -0.123 RESID 90 (N): N 117.604 117.604 118.855 -1.251 RESID 90 (N): HA 4.563 4.563 4.844 -0.281 RESID 90 (N): C 174.419 174.419 174.863 -0.444 RESID 90 (N): CA 54.433 54.433 54.567 -0.134 RESID 90 (N): CB 40.182 40.182 41.067 -0.885 RESID 90 (N): H 7.741 7.741 7.905 -0.164 RESID 91 (Q): N 111.990 111.990 119.695 -7.705 RESID 91 (Q): HA 4.213 4.213 4.592 -0.379 RESID 91 (Q): C 174.970 174.970 175.353 -0.383 RESID 91 (Q): CA 57.011 57.011 55.063 1.948 RESID 91 (Q): CB 30.358 30.358 29.551 0.807 RESID 91 (Q): H 7.925 7.925 7.840 0.085 N HA C CA CB H RESID 15 (L): 3.929 -0.449 1.366 1.579 1.040 0.481 RESID 16 (A): 2.410 -1.457 -0.023 1.566 -2.031 0.332 RESID 17 (P): ----- -0.366 0.872 1.346 0.451 ----- RESID 18 (K): 2.970 -0.113 1.229 0.554 0.901 0.579 RESID 19 (R): -1.702 -0.979 1.029 2.130 0.566 0.108 RESID 20 (A): 0.279 -0.476 0.721 1.245 -0.683 -0.825 RESID 21 (L): 4.757 0.003 0.760 0.693 0.870 0.823 RESID 22 (S): 2.300 -0.046 -1.604 -0.005 2.342 -0.580 RESID 23 (A): -1.630 0.075 -0.095 2.256 0.938 0.177 RESID 24 (Y): -3.609 -2.057 -1.330 0.199 1.152 0.167 RESID 25 (M): -0.450 -0.181 1.463 1.044 1.637 -0.887 RESID 26 (F): -1.525 -0.024 0.433 2.819 1.796 -0.157 RESID 27 (Y): 4.073 -0.436 -0.859 0.549 0.820 -0.014 RESID 28 (V): 0.366 -0.513 -0.674 -0.681 1.361 0.093 RESID 29 (K): -3.815 -0.139 0.092 0.724 1.686 -1.222 RESID 30 (D): -4.268 0.322 0.184 0.075 1.836 -1.122 RESID 31 (K): 3.035 -0.129 -0.713 -1.693 0.191 0.789 RESID 32 (R): -2.187 -0.457 -1.731 1.536 0.546 0.541 RESID 33 (L): -4.420 0.022 0.126 -0.071 0.703 -1.525 RESID 34 (E): -0.904 -0.004 -0.093 0.524 1.814 -0.739 RESID 35 (I): -0.350 -0.040 -0.984 0.423 1.033 -0.244 RESID 36 (I): -2.403 -0.318 -0.375 0.270 0.968 -0.272 RESID 37 (K): -0.908 -0.181 -0.163 1.056 0.712 -0.426 RESID 38 (E): 0.057 -0.191 -0.230 1.339 1.152 -0.689 RESID 39 (K): -0.967 -0.153 -2.207 1.277 -0.184 0.453 RESID 40 (P): ----- 0.042 2.631 1.437 0.615 ----- RESID 41 (E): 0.283 -0.082 0.158 1.040 -0.950 1.121 RESID 42 (L): 1.404 -0.481 0.094 2.208 0.098 0.723 RESID 43 (A): -1.576 -0.303 0.674 2.010 1.153 0.128 RESID 44 (K): -3.874 -0.211 0.239 1.432 1.117 -0.290 RESID 45 (D): 0.018 -0.137 -1.406 0.178 1.446 -0.437 RESID 46 (V): -0.858 0.068 1.451 -0.157 0.982 -0.223 RESID 47 (A): 3.106 0.145 1.043 0.631 0.963 0.264 RESID 48 (Q): 1.230 -0.097 0.251 0.963 1.403 0.285 RESID 49 (V): 2.216 -0.228 -0.673 2.833 2.222 -0.042 RESID 50 (G): -3.662 ----- 1.072 0.981 ----- -0.405 RESID 51 (K): 0.499 -0.057 0.362 1.142 1.379 -0.195 RESID 52 (L): 0.506 0.065 2.184 0.679 1.369 0.238 RESID 53 (I): 1.821 -0.335 -0.723 4.447 2.802 0.275 RESID 54 (G): -0.152 ----- 1.229 1.381 ----- -0.366 RESID 55 (E): -0.067 0.038 0.108 0.573 1.049 -0.092 RESID 56 (A): 0.716 0.008 1.686 1.236 1.431 -0.463 RESID 57 (W): -0.034 -0.285 -0.608 1.502 2.345 0.750 RESID 58 (G): -4.547 ----- -0.450 0.805 ----- -0.288 RESID 59 (Q): -1.071 0.008 -0.193 0.993 1.522 -0.639 RESID 60 (L): -0.476 0.085 0.363 0.165 0.957 -0.478 RESID 61 (S): 2.218 -0.256 -0.149 1.013 0.109 0.668 RESID 63 (A): ----- -0.053 1.379 1.160 1.125 ----- RESID 64 (Q): 0.244 -0.282 -0.101 0.357 2.628 -0.306 RESID 65 (K): -3.632 -0.092 -0.326 1.221 2.201 -0.100 RESID 66 (A): -0.409 0.060 -0.598 0.794 0.645 -1.078 RESID 67 (P): ----- -0.179 0.919 1.348 0.580 ----- RESID 68 (Y): -3.467 -0.088 0.154 1.435 0.050 -1.142 RESID 69 (E): 2.324 0.402 1.105 0.372 0.304 -0.588 RESID 70 (K): 0.150 0.002 -0.324 1.072 0.419 0.145 RESID 71 (K): 0.149 -0.524 0.643 1.783 0.176 -1.066 RESID 72 (A): -0.467 0.509 1.010 1.220 1.787 0.112 RESID 73 (Q): 2.687 -0.007 1.295 1.497 0.016 0.216 RESID 74 (L): -0.883 0.227 1.266 0.653 0.868 -0.114 RESID 75 (D): 3.160 0.659 -0.567 0.642 2.875 -0.130 RESID 76 (K): -1.537 -0.032 0.661 1.432 0.789 0.136 RESID 77 (V): 2.159 0.047 -0.041 1.622 1.494 -0.723 RESID 78 (R): 1.699 0.108 0.466 0.623 -1.763 -0.456 RESID 79 (Y): 0.170 -0.228 -1.117 3.969 1.734 -0.118 RESID 80 (S): -2.160 0.251 0.333 1.253 0.733 0.034 RESID 81 (K): 0.583 0.094 0.844 1.253 1.130 -0.124 RESID 82 (E): 0.101 -0.020 1.523 1.357 1.480 0.357 RESID 83 (I): 1.063 0.195 -0.662 -0.880 -0.158 0.797 RESID 84 (E): 2.089 0.121 -0.285 0.146 1.129 -0.801 RESID 85 (E): -1.284 -0.132 -0.824 0.768 0.819 -0.633 RESID 86 (Y): 1.800 -0.176 -0.477 0.722 1.763 -0.114 RESID 87 (R): 0.570 -0.114 -0.741 -0.045 0.811 -0.165 RESID 88 (K): 0.782 -0.043 0.766 -0.126 0.743 -0.498 RESID 89 (K): 3.588 -0.359 0.428 2.246 1.799 -0.123 RESID 90 (N): -1.251 -0.281 -0.444 -0.134 -0.885 -0.164 RESID 91 (Q): -7.705 -0.379 -0.383 1.948 0.807 0.085 DATA CS_STAT_INFO N RMS: 2.360 ppm Count: 72 Average Difference: 0.094 +/- 2.374 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 79 Average Difference: 0.107 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 0.930 ppm Count: 77 Average Difference: -0.156 +/- 0.923 ppm DATA CS_STAT_INFO CA RMS: 1.383 ppm Count: 77 Average Difference: -1.016 +/- 0.945 ppm DATA CS_STAT_INFO CB RMS: 1.312 ppm Count: 74 Average Difference: -0.955 +/- 0.906 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 72 Average Difference: 0.141 +/- 0.546 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.322 4.322 4.324 -0.002 RESID 14 (P): C 176.783 176.783 176.701 0.082 RESID 14 (P): CA 64.643 64.643 64.137 0.506 RESID 14 (P): CB 33.114 33.114 32.294 0.820 RESID 15 (L): N 120.158 120.158 115.736 4.422 RESID 15 (L): HA 4.238 4.238 4.031 0.207 RESID 15 (L): C 176.361 176.361 175.525 0.836 RESID 15 (L): CA 55.395 55.395 54.979 0.416 RESID 15 (L): CB 42.619 42.619 40.732 1.887 RESID 15 (L): H 8.189 8.189 8.146 0.043 RESID 16 (A): N 124.269 124.269 120.677 3.592 RESID 16 (A): HA 3.496 3.496 4.484 -0.988 RESID 16 (A): C 175.124 175.124 176.162 -1.038 RESID 16 (A): CA 51.457 51.457 51.045 0.411 RESID 16 (A): CB 18.105 18.105 19.338 -1.233 RESID 16 (A): H 7.500 7.500 7.675 -0.175 RESID 17 (P): HA 4.157 4.157 4.391 -0.234 RESID 17 (P): C 176.396 176.396 175.791 0.605 RESID 17 (P): CA 63.588 63.588 62.342 1.246 RESID 17 (P): CB 32.850 32.850 32.018 0.832 RESID 18 (K): N 124.070 124.070 121.321 2.749 RESID 18 (K): HA 4.147 4.147 4.307 -0.160 RESID 18 (K): C 177.543 177.543 175.794 1.749 RESID 18 (K): CA 57.081 57.081 56.348 0.733 RESID 18 (K): CB 33.573 33.573 32.889 0.684 RESID 18 (K): H 8.886 8.886 8.350 0.536 RESID 19 (R): N 122.242 122.242 119.832 2.410 RESID 19 (R): HA 3.437 3.437 4.477 -1.040 RESID 19 (R): C 175.409 175.409 174.253 1.156 RESID 19 (R): CA 57.545 57.545 55.598 1.947 RESID 19 (R): CB 31.149 31.149 30.512 0.637 RESID 19 (R): H 8.286 8.286 8.313 -0.027 RESID 20 (A): N 123.176 123.176 122.972 0.204 RESID 20 (A): HA 4.139 4.139 4.556 -0.417 RESID 20 (A): C 177.843 177.843 176.679 1.164 RESID 20 (A): CA 52.391 52.391 51.378 1.013 RESID 20 (A): CB 19.397 19.397 20.265 -0.868 RESID 20 (A): H 7.348 7.348 8.220 -0.872 RESID 21 (L): N 125.680 125.680 121.084 4.596 RESID 21 (L): HA 4.194 4.194 4.157 0.037 RESID 21 (L): C 177.091 177.091 176.211 0.880 RESID 21 (L): CA 55.472 55.472 54.975 0.497 RESID 21 (L): CB 43.931 43.931 42.770 1.161 RESID 21 (L): H 9.055 9.055 8.362 0.693 RESID 22 (S): N 116.686 116.686 114.127 2.559 RESID 22 (S): HA 4.427 4.427 4.638 -0.211 RESID 22 (S): C 174.241 174.241 174.999 -0.758 RESID 22 (S): CA 57.564 57.564 57.177 0.387 RESID 22 (S): CB 66.568 66.568 64.628 1.940 RESID 22 (S): H 7.549 7.549 8.035 -0.486 RESID 23 (A): N 123.382 123.382 125.161 -1.779 RESID 23 (A): HA 4.163 4.163 4.035 0.128 RESID 23 (A): C 178.863 178.863 179.460 -0.597 RESID 23 (A): CA 57.124 57.124 54.861 2.263 RESID 23 (A): CB 19.441 19.441 18.559 0.882 RESID 23 (A): H 9.035 9.035 8.832 0.203 RESID 24 (Y): N 115.979 115.979 117.897 -1.918 RESID 24 (Y): HA 2.590 2.590 4.358 -1.768 RESID 24 (Y): C 176.257 176.257 177.898 -1.641 RESID 24 (Y): CA 60.940 60.940 61.209 -0.269 RESID 24 (Y): CB 39.106 39.106 37.699 1.407 RESID 24 (Y): H 8.206 8.206 8.474 -0.268 RESID 25 (M): N 116.391 116.391 118.323 -1.932 RESID 25 (M): HA 3.643 3.643 4.216 -0.573 RESID 25 (M): C 180.177 180.177 178.640 1.537 RESID 25 (M): CA 59.161 59.161 58.087 1.074 RESID 25 (M): CB 32.748 32.748 31.381 1.367 RESID 25 (M): H 7.433 7.433 8.136 -0.703 RESID 26 (F): N 118.699 118.699 120.197 -1.498 RESID 26 (F): HA 4.063 4.063 4.170 -0.107 RESID 26 (F): C 178.055 178.055 177.687 0.368 RESID 26 (F): CA 64.840 64.840 61.783 3.057 RESID 26 (F): CB 40.437 40.437 39.023 1.414 RESID 26 (F): H 7.982 7.982 7.874 0.108 RESID 27 (Y): N 123.888 123.888 120.622 3.266 RESID 27 (Y): HA 3.576 3.576 4.114 -0.538 RESID 27 (Y): C 176.691 176.691 177.124 -0.433 RESID 27 (Y): CA 62.831 62.831 62.003 0.828 RESID 27 (Y): CB 39.238 39.238 38.398 0.840 RESID 27 (Y): H 7.843 7.843 7.860 -0.017 RESID 28 (V): N 119.501 119.501 115.276 4.225 RESID 28 (V): HA 2.912 2.912 3.396 -0.484 RESID 28 (V): C 177.067 177.067 177.721 -0.654 RESID 28 (V): CA 67.149 67.149 66.794 0.355 RESID 28 (V): CB 32.599 32.599 31.378 1.221 RESID 28 (V): H 8.370 8.370 7.937 0.433 RESID 29 (K): N 114.512 114.512 120.824 -6.312 RESID 29 (K): HA 3.676 3.676 3.814 -0.138 RESID 29 (K): C 178.627 178.627 178.485 0.142 RESID 29 (K): CA 60.349 60.349 60.282 0.067 RESID 29 (K): CB 33.278 33.278 32.059 1.219 RESID 29 (K): H 6.821 6.821 8.077 -1.256 RESID 30 (D): N 116.793 116.793 119.757 -2.964 RESID 30 (D): HA 4.466 4.466 4.176 0.290 RESID 30 (D): C 178.615 178.615 178.458 0.157 RESID 30 (D): CA 57.223 57.223 57.188 0.035 RESID 30 (D): CB 42.066 42.066 40.078 1.988 RESID 30 (D): H 6.875 6.875 7.876 -1.001 RESID 31 (K): N 122.423 122.423 120.075 2.348 RESID 31 (K): HA 3.813 3.813 3.793 0.020 RESID 31 (K): C 178.443 178.443 178.842 -0.399 RESID 31 (K): CA 57.494 57.494 59.151 -1.657 RESID 31 (K): CB 32.539 32.539 32.166 0.373 RESID 31 (K): H 8.910 8.910 7.968 0.942 RESID 32 (R): N 117.823 117.823 119.092 -1.269 RESID 32 (R): HA 3.540 3.540 3.916 -0.376 RESID 32 (R): C 176.951 176.951 178.871 -1.920 RESID 32 (R): CA 61.259 61.259 59.448 1.811 RESID 32 (R): CB 30.668 30.668 30.103 0.565 RESID 32 (R): H 8.501 8.501 7.941 0.560 RESID 33 (L): N 114.878 114.878 120.126 -5.248 RESID 33 (L): HA 3.871 3.871 3.797 0.074 RESID 33 (L): C 179.180 179.180 178.972 0.208 RESID 33 (L): CA 58.377 58.377 58.031 0.346 RESID 33 (L): CB 42.429 42.429 41.528 0.901 RESID 33 (L): H 6.549 6.549 8.234 -1.685 RESID 34 (E): N 118.637 118.637 119.052 -0.415 RESID 34 (E): HA 3.866 3.866 3.883 -0.017 RESID 34 (E): C 178.988 178.988 179.158 -0.170 RESID 34 (E): CA 60.248 60.248 59.621 0.627 RESID 34 (E): CB 31.325 31.325 29.528 1.797 RESID 34 (E): H 7.135 7.135 7.917 -0.782 RESID 35 (I): N 119.142 119.142 119.551 -0.409 RESID 35 (I): HA 3.693 3.693 3.886 -0.193 RESID 35 (I): C 177.789 177.789 178.801 -1.012 RESID 35 (I): CA 65.753 65.753 65.275 0.478 RESID 35 (I): CB 38.940 38.940 37.883 1.057 RESID 35 (I): H 8.076 8.076 8.223 -0.147 RESID 36 (I): N 116.296 116.296 117.379 -1.083 RESID 36 (I): HA 3.640 3.640 4.066 -0.426 RESID 36 (I): C 177.270 177.270 177.138 0.132 RESID 36 (I): CA 64.633 64.633 63.486 1.147 RESID 36 (I): CB 38.718 38.718 37.903 0.815 RESID 36 (I): H 7.754 7.754 7.957 -0.203 RESID 37 (K): N 119.626 119.626 119.479 0.147 RESID 37 (K): HA 3.922 3.922 4.136 -0.214 RESID 37 (K): C 178.129 178.129 177.798 0.331 RESID 37 (K): CA 59.996 59.996 58.638 1.358 RESID 37 (K): CB 33.487 33.487 33.072 0.415 RESID 37 (K): H 7.413 7.413 7.843 -0.430 RESID 38 (E): N 116.708 116.708 115.951 0.757 RESID 38 (E): HA 4.060 4.060 4.301 -0.241 RESID 38 (E): C 177.004 177.004 177.148 -0.144 RESID 38 (E): CA 59.070 59.070 57.480 1.590 RESID 38 (E): CB 31.665 31.665 30.910 0.755 RESID 38 (E): H 7.354 7.354 8.084 -0.730 RESID 39 (K): N 118.621 118.621 120.512 -1.891 RESID 39 (K): HA 4.690 4.690 4.865 -0.175 RESID 39 (K): C 172.792 172.792 175.159 -2.367 RESID 39 (K): CA 54.596 54.596 52.962 1.634 RESID 39 (K): CB 33.945 33.945 34.027 -0.082 RESID 39 (K): H 8.176 8.176 7.767 0.409 RESID 40 (P): HA 4.429 4.429 4.383 0.046 RESID 40 (P): C 179.829 179.829 178.472 1.357 RESID 40 (P): CA 66.040 66.040 64.677 1.363 RESID 40 (P): CB 32.606 32.606 31.874 0.732 RESID 41 (E): N 119.150 119.150 120.743 -1.593 RESID 41 (E): HA 4.143 4.143 4.167 -0.024 RESID 41 (E): C 178.502 178.502 177.866 0.636 RESID 41 (E): CA 59.485 59.485 59.045 0.440 RESID 41 (E): CB 28.574 28.574 29.238 -0.664 RESID 41 (E): H 9.789 9.789 8.795 0.994 RESID 42 (L): N 121.443 121.443 119.148 2.295 RESID 42 (L): HA 4.185 4.185 4.722 -0.537 RESID 42 (L): C 177.815 177.815 177.656 0.159 RESID 42 (L): CA 56.730 56.730 54.429 2.301 RESID 42 (L): CB 42.013 42.013 41.568 0.445 RESID 42 (L): H 8.312 8.312 7.652 0.660 RESID 43 (A): N 119.949 119.949 122.566 -2.617 RESID 43 (A): HA 3.746 3.746 3.997 -0.251 RESID 43 (A): C 178.635 178.635 177.824 0.811 RESID 43 (A): CA 56.164 56.164 54.639 1.525 RESID 43 (A): CB 19.670 19.670 18.608 1.062 RESID 43 (A): H 7.554 7.554 7.473 0.081 RESID 44 (K): N 112.690 112.690 115.260 -2.570 RESID 44 (K): HA 4.232 4.232 4.453 -0.221 RESID 44 (K): C 175.949 175.949 175.636 0.313 RESID 44 (K): CA 56.987 56.987 54.910 2.077 RESID 44 (K): CB 33.345 33.345 31.750 1.595 RESID 44 (K): H 7.560 7.560 7.790 -0.230 RESID 45 (D): N 122.529 122.529 122.953 -0.424 RESID 45 (D): HA 4.749 4.749 4.866 -0.117 RESID 45 (D): C 174.677 174.677 175.941 -1.264 RESID 45 (D): CA 53.030 53.030 53.105 -0.075 RESID 45 (D): CB 41.549 41.549 40.295 1.254 RESID 45 (D): H 7.672 7.672 8.022 -0.350 RESID 46 (V): N 121.529 121.529 122.919 -1.390 RESID 46 (V): HA 3.639 3.639 3.585 0.054 RESID 46 (V): C 179.102 179.102 177.544 1.558 RESID 46 (V): CA 66.430 66.430 65.851 0.579 RESID 46 (V): CB 32.650 32.650 31.564 1.086 RESID 46 (V): H 7.808 7.808 8.122 -0.314 RESID 47 (A): N 123.933 123.933 120.461 3.472 RESID 47 (A): HA 4.112 4.112 3.952 0.160 RESID 47 (A): C 180.665 180.665 179.734 0.931 RESID 47 (A): CA 55.822 55.822 55.167 0.654 RESID 47 (A): CB 19.129 19.129 18.185 0.944 RESID 47 (A): H 8.505 8.505 8.204 0.301 RESID 48 (Q): N 120.047 120.047 118.756 1.291 RESID 48 (Q): HA 4.033 4.033 4.118 -0.085 RESID 48 (Q): C 178.486 178.486 178.243 0.243 RESID 48 (Q): CA 59.436 59.436 58.396 1.040 RESID 48 (Q): CB 29.436 29.436 27.951 1.485 RESID 48 (Q): H 7.852 7.852 7.557 0.295 RESID 49 (V): N 119.185 119.185 116.683 2.502 RESID 49 (V): HA 3.424 3.424 3.601 -0.177 RESID 49 (V): C 177.519 177.519 178.105 -0.586 RESID 49 (V): CA 68.854 68.854 66.296 2.558 RESID 49 (V): CB 32.454 32.454 30.427 2.027 RESID 49 (V): H 7.984 7.984 8.039 -0.055 RESID 50 (G): N 104.919 104.919 108.584 -3.665 RESID 50 (G): C 176.825 176.825 175.938 0.887 RESID 50 (G): CA 48.398 48.398 47.473 0.925 RESID 50 (G): H 8.020 8.020 8.483 -0.463 RESID 51 (K): N 123.422 123.422 122.736 0.686 RESID 51 (K): HA 4.032 4.032 4.116 -0.084 RESID 51 (K): C 179.332 179.332 179.106 0.226 RESID 51 (K): CA 60.246 60.246 59.216 1.030 RESID 51 (K): CB 33.626 33.626 32.050 1.576 RESID 51 (K): H 7.699 7.699 7.907 -0.208 RESID 52 (L): N 120.442 120.442 120.493 -0.051 RESID 52 (L): HA 4.041 4.041 4.000 0.041 RESID 52 (L): C 180.984 180.984 178.958 2.026 RESID 52 (L): CA 58.855 58.855 57.971 0.884 RESID 52 (L): CB 43.046 43.046 41.597 1.449 RESID 52 (L): H 8.088 8.088 7.841 0.247 RESID 53 (I): N 121.249 121.249 119.388 1.861 RESID 53 (I): HA 3.557 3.557 3.874 -0.317 RESID 53 (I): C 177.945 177.945 178.824 -0.879 RESID 53 (I): CA 67.431 67.431 62.988 4.443 RESID 53 (I): CB 38.887 38.887 36.051 2.836 RESID 53 (I): H 8.475 8.475 8.186 0.289 RESID 54 (G): N 107.755 107.755 108.089 -0.334 RESID 54 (G): C 177.691 177.691 176.426 1.265 RESID 54 (G): CA 48.997 48.997 47.559 1.438 RESID 54 (G): H 8.130 8.130 8.511 -0.381 RESID 55 (E): N 122.138 122.138 122.324 -0.186 RESID 55 (E): HA 4.032 4.032 3.988 0.044 RESID 55 (E): C 179.146 179.146 179.069 0.077 RESID 55 (E): CA 59.958 59.958 59.647 0.311 RESID 55 (E): CB 30.551 30.551 29.534 1.017 RESID 55 (E): H 8.089 8.089 8.225 -0.136 RESID 56 (A): N 122.985 122.985 121.751 1.234 RESID 56 (A): HA 4.107 4.107 4.148 -0.041 RESID 56 (A): C 181.177 181.177 179.922 1.255 RESID 56 (A): CA 56.414 56.414 54.918 1.496 RESID 56 (A): CB 19.948 19.948 18.326 1.622 RESID 56 (A): H 7.947 7.947 8.430 -0.483 RESID 57 (W): N 120.485 120.485 121.624 -1.139 RESID 57 (W): HA 3.940 3.940 4.336 -0.396 RESID 57 (W): C 178.537 178.537 179.156 -0.619 RESID 57 (W): CA 60.633 60.633 59.509 1.124 RESID 57 (W): CB 31.681 31.681 29.069 2.612 RESID 57 (W): H 8.910 8.910 8.237 0.673 RESID 58 (G): N 102.004 102.004 107.363 -5.359 RESID 58 (G): C 174.723 174.723 175.177 -0.454 RESID 58 (G): CA 47.091 47.091 46.430 0.661 RESID 58 (G): H 7.668 7.668 7.964 -0.296 RESID 59 (Q): N 116.202 116.202 118.033 -1.831 RESID 59 (Q): HA 4.259 4.259 4.092 0.167 RESID 59 (Q): C 176.221 176.221 176.679 -0.458 RESID 59 (Q): CA 55.967 55.967 56.319 -0.352 RESID 59 (Q): CB 30.741 30.741 28.690 2.051 RESID 59 (Q): H 7.189 7.189 7.876 -0.687 RESID 60 (L): N 120.776 120.776 121.185 -0.409 RESID 60 (L): HA 4.185 4.185 4.102 0.083 RESID 60 (L): C 177.372 177.372 176.255 1.117 RESID 60 (L): CA 56.061 56.061 55.866 0.195 RESID 60 (L): CB 43.696 43.696 42.556 1.140 RESID 60 (L): H 6.968 6.968 7.394 -0.426 RESID 61 (S): N 120.432 120.432 114.248 6.184 RESID 61 (S): HA 4.582 4.582 4.767 -0.185 RESID 61 (S): C 173.500 173.500 173.548 -0.048 RESID 61 (S): CA 57.204 57.204 55.992 1.212 RESID 61 (S): CB 63.980 63.980 64.316 -0.336 RESID 61 (S): H 8.885 8.885 8.153 0.732 RESID 63 (A): HA 4.089 4.089 4.168 -0.079 RESID 63 (A): C 180.570 180.570 178.884 1.686 RESID 63 (A): CA 56.005 56.005 54.617 1.388 RESID 63 (A): CB 19.317 19.317 18.307 1.010 RESID 64 (Q): N 116.774 116.774 117.200 -0.426 RESID 64 (Q): HA 4.122 4.122 4.232 -0.110 RESID 64 (Q): C 178.275 178.275 178.195 0.080 RESID 64 (Q): CA 58.622 58.622 57.828 0.794 RESID 64 (Q): CB 31.350 31.350 28.840 2.510 RESID 64 (Q): H 7.603 7.603 7.966 -0.363 RESID 65 (K): N 117.203 117.203 120.711 -3.508 RESID 65 (K): HA 4.129 4.129 4.065 0.064 RESID 65 (K): C 178.449 178.449 178.844 -0.395 RESID 65 (K): CA 59.891 59.891 59.346 0.545 RESID 65 (K): CB 34.351 34.351 32.348 2.003 RESID 65 (K): H 7.810 7.810 7.772 0.038 RESID 66 (A): N 122.218 122.218 122.472 -0.254 RESID 66 (A): HA 4.290 4.290 4.229 0.061 RESID 66 (A): C 176.135 176.135 176.721 -0.586 RESID 66 (A): CA 57.745 57.745 56.768 0.977 RESID 66 (A): CB 17.033 17.033 16.328 0.705 RESID 66 (A): H 7.469 7.469 8.162 -0.693 RESID 67 (P): HA 4.142 4.142 4.377 -0.235 RESID 67 (P): C 179.591 179.591 179.062 0.529 RESID 67 (P): CA 66.960 66.960 65.713 1.247 RESID 67 (P): CB 32.014 32.014 31.542 0.472 RESID 68 (Y): N 117.140 117.140 119.284 -2.144 RESID 68 (Y): HA 3.940 3.940 4.125 -0.185 RESID 68 (Y): C 177.733 177.733 178.898 -1.165 RESID 68 (Y): CA 63.505 63.505 61.618 1.887 RESID 68 (Y): CB 38.503 38.503 37.721 0.782 RESID 68 (Y): H 7.268 7.268 8.480 -1.212 RESID 69 (E): N 120.747 120.747 118.402 2.345 RESID 69 (E): HA 4.253 4.253 3.995 0.258 RESID 69 (E): C 179.805 179.805 178.874 0.931 RESID 69 (E): CA 60.145 60.145 59.673 0.472 RESID 69 (E): CB 29.808 29.808 29.366 0.442 RESID 69 (E): H 8.048 8.048 8.591 -0.543 RESID 70 (K): N 120.938 120.938 120.555 0.383 RESID 70 (K): HA 4.020 4.020 3.941 0.079 RESID 70 (K): C 178.740 178.740 178.889 -0.149 RESID 70 (K): CA 60.202 60.202 59.757 0.445 RESID 70 (K): CB 32.419 32.419 32.468 -0.049 RESID 70 (K): H 8.301 8.301 8.020 0.281 RESID 71 (K): N 118.427 118.427 118.213 0.214 RESID 71 (K): HA 3.528 3.528 3.939 -0.411 RESID 71 (K): C 179.280 179.280 178.865 0.415 RESID 71 (K): CA 61.146 61.146 59.429 1.717 RESID 71 (K): CB 32.196 32.196 32.240 -0.044 RESID 71 (K): H 7.234 7.234 8.340 -1.106 RESID 72 (A): N 122.126 122.126 121.301 0.825 RESID 72 (A): HA 4.357 4.357 3.938 0.419 RESID 72 (A): C 180.468 180.468 179.978 0.490 RESID 72 (A): CA 56.457 56.457 54.969 1.488 RESID 72 (A): CB 19.562 19.562 17.794 1.768 RESID 72 (A): H 7.890 7.890 8.043 -0.153 RESID 73 (Q): N 121.659 121.659 119.127 2.532 RESID 73 (Q): HA 4.029 4.029 4.014 0.015 RESID 73 (Q): C 179.576 179.576 178.152 1.424 RESID 73 (Q): CA 60.427 60.427 58.131 2.296 RESID 73 (Q): CB 28.732 28.732 28.175 0.557 RESID 73 (Q): H 8.353 8.353 7.938 0.415 RESID 74 (L): N 119.752 119.752 120.308 -0.556 RESID 74 (L): HA 4.046 4.046 3.850 0.196 RESID 74 (L): C 180.424 180.424 179.430 0.994 RESID 74 (L): CA 58.675 58.675 58.274 0.401 RESID 74 (L): CB 42.376 42.376 41.414 0.962 RESID 74 (L): H 8.160 8.160 8.254 -0.094 RESID 75 (D): N 122.159 122.159 118.966 3.193 RESID 75 (D): HA 4.988 4.988 4.372 0.616 RESID 75 (D): C 178.046 178.046 178.443 -0.397 RESID 75 (D): CA 58.191 58.191 57.607 0.584 RESID 75 (D): CB 42.958 42.958 40.731 2.227 RESID 75 (D): H 8.361 8.361 8.562 -0.201 RESID 76 (K): N 119.861 119.861 120.841 -0.980 RESID 76 (K): HA 3.988 3.988 4.036 -0.048 RESID 76 (K): C 179.668 179.668 179.021 0.647 RESID 76 (K): CA 60.984 60.984 59.762 1.222 RESID 76 (K): CB 33.124 33.124 32.429 0.695 RESID 76 (K): H 7.940 7.940 7.738 0.202 RESID 77 (V): N 121.485 121.485 119.134 2.351 RESID 77 (V): HA 3.687 3.687 3.698 -0.011 RESID 77 (V): C 178.070 178.070 177.298 0.772 RESID 77 (V): CA 67.359 67.359 65.245 2.114 RESID 77 (V): CB 32.645 32.645 31.799 0.846 RESID 77 (V): H 7.401 7.401 8.141 -0.740 RESID 78 (R): N 121.960 121.960 120.638 1.322 RESID 78 (R): HA 4.010 4.010 3.990 0.020 RESID 78 (R): C 179.144 179.144 178.139 1.005 RESID 78 (R): CA 60.598 60.598 59.889 0.709 RESID 78 (R): CB 28.352 28.352 30.033 -1.681 RESID 78 (R): H 7.813 7.813 7.980 -0.167 RESID 79 (Y): N 120.411 120.411 119.890 0.521 RESID 79 (Y): HA 3.878 3.878 4.165 -0.287 RESID 79 (Y): C 176.080 176.080 177.362 -1.282 RESID 79 (Y): CA 63.669 63.669 59.687 3.982 RESID 79 (Y): CB 39.758 39.758 38.158 1.600 RESID 79 (Y): H 8.608 8.608 8.593 0.015 RESID 80 (S): N 113.726 113.726 114.275 -0.549 RESID 80 (S): HA 3.880 3.880 3.686 0.194 RESID 80 (S): C 176.794 176.794 176.772 0.022 RESID 80 (S): CA 62.969 62.969 61.630 1.339 RESID 80 (S): CB 63.605 63.605 62.799 0.806 RESID 80 (S): H 8.234 8.234 8.254 -0.020 RESID 81 (K): N 121.920 121.920 121.074 0.846 RESID 81 (K): HA 4.029 4.029 3.962 0.067 RESID 81 (K): C 179.342 179.342 178.667 0.675 RESID 81 (K): CA 60.138 60.138 59.036 1.102 RESID 81 (K): CB 33.238 33.238 32.288 0.950 RESID 81 (K): H 7.958 7.958 7.938 0.020 RESID 82 (E): N 119.515 119.515 119.548 -0.033 RESID 82 (E): HA 3.945 3.945 4.069 -0.124 RESID 82 (E): C 180.689 180.689 179.110 1.579 RESID 82 (E): CA 60.920 60.920 59.616 1.304 RESID 82 (E): CB 30.885 30.885 29.386 1.499 RESID 82 (E): H 8.310 8.310 8.099 0.211 RESID 83 (I): N 121.362 121.362 120.351 1.011 RESID 83 (I): HA 3.889 3.889 3.725 0.164 RESID 83 (I): C 177.207 177.207 177.898 -0.691 RESID 83 (I): CA 62.754 62.754 63.689 -0.935 RESID 83 (I): CB 37.651 37.651 37.867 -0.216 RESID 83 (I): H 8.887 8.887 8.000 0.887 RESID 84 (E): N 122.327 122.327 120.271 2.056 RESID 84 (E): HA 4.028 4.028 3.913 0.115 RESID 84 (E): C 179.047 179.047 179.306 -0.259 RESID 84 (E): CA 60.045 60.045 59.924 0.121 RESID 84 (E): CB 30.099 30.099 28.991 1.108 RESID 84 (E): H 7.289 7.289 8.115 -0.826 RESID 85 (E): N 118.046 118.046 119.274 -1.228 RESID 85 (E): HA 3.966 3.966 4.087 -0.121 RESID 85 (E): C 178.614 178.614 179.398 -0.784 RESID 85 (E): CA 59.997 59.997 59.032 0.965 RESID 85 (E): CB 30.453 30.453 29.483 0.970 RESID 85 (E): H 7.545 7.545 8.195 -0.650 RESID 86 (Y): N 121.050 121.050 119.257 1.793 RESID 86 (Y): HA 4.094 4.094 4.261 -0.167 RESID 86 (Y): C 177.815 177.815 178.110 -0.295 RESID 86 (Y): CA 62.072 62.072 61.875 0.197 RESID 86 (Y): CB 39.954 39.954 38.331 1.623 RESID 86 (Y): H 8.277 8.277 8.397 -0.120 RESID 87 (R): N 118.353 118.353 118.527 -0.174 RESID 87 (R): HA 3.877 3.877 3.938 -0.061 RESID 87 (R): C 178.067 178.067 178.568 -0.501 RESID 87 (R): CA 59.513 59.513 59.510 0.003 RESID 87 (R): CB 31.053 31.053 30.334 0.719 RESID 87 (R): H 8.249 8.249 8.502 -0.253 RESID 88 (K): N 118.205 118.205 116.646 1.559 RESID 88 (K): HA 3.982 3.982 4.048 -0.066 RESID 88 (K): C 178.050 178.050 177.343 0.707 RESID 88 (K): CA 59.265 59.265 59.138 0.127 RESID 88 (K): CB 33.499 33.499 32.783 0.716 RESID 88 (K): H 7.465 7.465 7.953 -0.488 RESID 89 (K): N 118.341 118.341 113.728 4.613 RESID 89 (K): HA 4.084 4.084 4.478 -0.394 RESID 89 (K): C 176.691 176.691 175.934 0.757 RESID 89 (K): CA 58.188 58.188 55.706 2.482 RESID 89 (K): CB 33.809 33.809 32.012 1.797 RESID 89 (K): H 7.580 7.580 7.734 -0.154 RESID 90 (N): N 117.604 117.604 118.284 -0.680 RESID 90 (N): HA 4.563 4.563 4.803 -0.240 RESID 90 (N): C 174.419 174.419 174.936 -0.517 RESID 90 (N): CA 54.433 54.433 54.268 0.165 RESID 90 (N): CB 40.182 40.182 41.179 -0.998 RESID 90 (N): H 7.741 7.741 7.920 -0.179 RESID 91 (Q): N 111.990 111.990 121.410 -9.420 RESID 91 (Q): HA 4.213 4.213 4.464 -0.251 RESID 91 (Q): C 174.970 174.970 175.405 -0.435 RESID 91 (Q): CA 57.011 57.011 55.285 1.726 RESID 91 (Q): CB 30.358 30.358 29.056 1.302 RESID 91 (Q): H 7.925 7.925 7.679 0.246 N HA C CA CB H RESID 15 (L): 4.422 0.207 0.836 0.416 1.887 0.043 RESID 16 (A): 3.592 -0.988 -1.038 0.411 -1.233 -0.175 RESID 17 (P): ----- -0.234 0.605 1.246 0.832 ----- RESID 18 (K): 2.749 -0.160 1.749 0.733 0.684 0.536 RESID 19 (R): 2.410 -1.040 1.156 1.947 0.637 -0.027 RESID 20 (A): 0.204 -0.417 1.164 1.013 -0.868 -0.872 RESID 21 (L): 4.596 0.037 0.880 0.497 1.161 0.693 RESID 22 (S): 2.559 -0.211 -0.758 0.387 1.940 -0.486 RESID 23 (A): -1.779 0.128 -0.597 2.263 0.882 0.203 RESID 24 (Y): -1.918 -1.768 -1.641 -0.269 1.407 -0.268 RESID 25 (M): -1.932 -0.573 1.537 1.074 1.367 -0.703 RESID 26 (F): -1.498 -0.107 0.368 3.057 1.414 0.108 RESID 27 (Y): 3.266 -0.538 -0.433 0.828 0.840 -0.017 RESID 28 (V): 4.225 -0.484 -0.654 0.355 1.221 0.433 RESID 29 (K): -6.312 -0.138 0.142 0.067 1.219 -1.256 RESID 30 (D): -2.964 0.290 0.157 0.035 1.988 -1.001 RESID 31 (K): 2.348 0.020 -0.399 -1.657 0.373 0.942 RESID 32 (R): -1.269 -0.376 -1.920 1.811 0.565 0.560 RESID 33 (L): -5.248 0.074 0.208 0.346 0.901 -1.685 RESID 34 (E): -0.415 -0.017 -0.170 0.627 1.797 -0.782 RESID 35 (I): -0.409 -0.193 -1.012 0.478 1.057 -0.147 RESID 36 (I): -1.083 -0.426 0.132 1.147 0.815 -0.203 RESID 37 (K): 0.147 -0.214 0.331 1.358 0.415 -0.430 RESID 38 (E): 0.757 -0.241 -0.144 1.590 0.755 -0.730 RESID 39 (K): -1.891 -0.175 -2.367 1.634 -0.082 0.409 RESID 40 (P): ----- 0.046 1.357 1.363 0.732 ----- RESID 41 (E): -1.593 -0.024 0.636 0.440 -0.664 0.994 RESID 42 (L): 2.295 -0.537 0.159 2.301 0.445 0.660 RESID 43 (A): -2.617 -0.251 0.811 1.525 1.062 0.081 RESID 44 (K): -2.570 -0.221 0.313 2.077 1.595 -0.230 RESID 45 (D): -0.424 -0.117 -1.264 -0.075 1.254 -0.350 RESID 46 (V): -1.390 0.054 1.558 0.579 1.086 -0.314 RESID 47 (A): 3.472 0.160 0.931 0.654 0.944 0.301 RESID 48 (Q): 1.291 -0.085 0.243 1.040 1.485 0.295 RESID 49 (V): 2.502 -0.177 -0.586 2.558 2.027 -0.055 RESID 50 (G): -3.665 ----- 0.887 0.925 ----- -0.463 RESID 51 (K): 0.686 -0.084 0.226 1.030 1.576 -0.208 RESID 52 (L): -0.051 0.041 2.026 0.884 1.449 0.247 RESID 53 (I): 1.861 -0.317 -0.879 4.443 2.836 0.289 RESID 54 (G): -0.334 ----- 1.265 1.438 ----- -0.381 RESID 55 (E): -0.186 0.044 0.077 0.311 1.017 -0.136 RESID 56 (A): 1.234 -0.041 1.255 1.496 1.622 -0.483 RESID 57 (W): -1.139 -0.396 -0.619 1.124 2.612 0.673 RESID 58 (G): -5.359 ----- -0.454 0.661 ----- -0.296 RESID 59 (Q): -1.831 0.167 -0.458 -0.352 2.051 -0.687 RESID 60 (L): -0.409 0.083 1.117 0.195 1.140 -0.426 RESID 61 (S): 6.184 -0.185 -0.048 1.212 -0.336 0.732 RESID 63 (A): ----- -0.079 1.686 1.388 1.010 ----- RESID 64 (Q): -0.426 -0.110 0.080 0.794 2.510 -0.363 RESID 65 (K): -3.508 0.064 -0.395 0.545 2.003 0.038 RESID 66 (A): -0.254 0.061 -0.586 0.977 0.705 -0.693 RESID 67 (P): ----- -0.235 0.529 1.247 0.472 ----- RESID 68 (Y): -2.144 -0.185 -1.165 1.887 0.782 -1.212 RESID 69 (E): 2.345 0.258 0.931 0.472 0.442 -0.543 RESID 70 (K): 0.383 0.079 -0.149 0.445 -0.049 0.281 RESID 71 (K): 0.214 -0.411 0.415 1.717 -0.044 -1.106 RESID 72 (A): 0.825 0.419 0.490 1.488 1.768 -0.153 RESID 73 (Q): 2.532 0.015 1.424 2.296 0.557 0.415 RESID 74 (L): -0.556 0.196 0.994 0.401 0.962 -0.094 RESID 75 (D): 3.193 0.616 -0.397 0.584 2.227 -0.201 RESID 76 (K): -0.980 -0.048 0.647 1.222 0.695 0.202 RESID 77 (V): 2.351 -0.011 0.772 2.114 0.846 -0.740 RESID 78 (R): 1.322 0.020 1.005 0.709 -1.681 -0.167 RESID 79 (Y): 0.521 -0.287 -1.282 3.982 1.600 0.015 RESID 80 (S): -0.549 0.194 0.022 1.339 0.806 -0.020 RESID 81 (K): 0.846 0.067 0.675 1.102 0.950 0.020 RESID 82 (E): -0.033 -0.124 1.579 1.304 1.499 0.211 RESID 83 (I): 1.011 0.164 -0.691 -0.935 -0.216 0.887 RESID 84 (E): 2.056 0.115 -0.259 0.121 1.108 -0.826 RESID 85 (E): -1.228 -0.121 -0.784 0.965 0.970 -0.650 RESID 86 (Y): 1.793 -0.167 -0.295 0.197 1.623 -0.120 RESID 87 (R): -0.174 -0.061 -0.501 0.003 0.719 -0.253 RESID 88 (K): 1.559 -0.066 0.707 0.127 0.716 -0.488 RESID 89 (K): 4.613 -0.394 0.757 2.482 1.797 -0.154 RESID 90 (N): -0.680 -0.240 -0.517 0.165 -0.998 -0.179 RESID 91 (Q): -9.420 -0.251 -0.435 1.726 1.302 0.246 DATA CS_STAT_INFO N RMS: 2.664 ppm Count: 72 Average Difference: -0.113 +/- 2.680 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 79 Average Difference: 0.097 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.915 ppm Count: 77 Average Difference: -0.156 +/- 0.908 ppm DATA CS_STAT_INFO CA RMS: 1.398 ppm Count: 77 Average Difference: -1.021 +/- 0.961 ppm DATA CS_STAT_INFO CB RMS: 1.286 ppm Count: 74 Average Difference: -0.970 +/- 0.850 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 72 Average Difference: 0.143 +/- 0.539 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.322 4.322 4.315 0.007 RESID 14 (P): C 176.783 176.783 176.828 -0.045 RESID 14 (P): CA 64.643 64.643 63.382 1.261 RESID 14 (P): CB 33.114 33.114 32.218 0.895 RESID 15 (L): N 120.158 120.158 117.818 2.340 RESID 15 (L): HA 4.238 4.238 3.977 0.261 RESID 15 (L): C 176.361 176.361 176.297 0.064 RESID 15 (L): CA 55.395 55.395 54.745 0.650 RESID 15 (L): CB 42.619 42.619 41.298 1.321 RESID 15 (L): H 8.189 8.189 8.090 0.099 RESID 16 (A): N 124.269 124.269 121.117 3.152 RESID 16 (A): HA 3.496 3.496 4.510 -1.014 RESID 16 (A): C 175.124 175.124 175.702 -0.578 RESID 16 (A): CA 51.457 51.457 50.755 0.702 RESID 16 (A): CB 18.105 18.105 19.544 -1.439 RESID 16 (A): H 7.500 7.500 7.885 -0.385 RESID 17 (P): HA 4.157 4.157 4.429 -0.272 RESID 17 (P): C 176.396 176.396 175.803 0.593 RESID 17 (P): CA 63.588 63.588 62.181 1.407 RESID 17 (P): CB 32.850 32.850 31.883 0.967 RESID 18 (K): N 124.070 124.070 120.951 3.119 RESID 18 (K): HA 4.147 4.147 4.174 -0.027 RESID 18 (K): C 177.543 177.543 175.210 2.333 RESID 18 (K): CA 57.081 57.081 56.919 0.162 RESID 18 (K): CB 33.573 33.573 32.943 0.630 RESID 18 (K): H 8.886 8.886 8.249 0.637 RESID 19 (R): N 122.242 122.242 119.770 2.472 RESID 19 (R): HA 3.437 3.437 4.309 -0.872 RESID 19 (R): C 175.409 175.409 174.449 0.960 RESID 19 (R): CA 57.545 57.545 55.389 2.156 RESID 19 (R): CB 31.149 31.149 31.439 -0.290 RESID 19 (R): H 8.286 8.286 8.178 0.108 RESID 20 (A): N 123.176 123.176 125.889 -2.713 RESID 20 (A): HA 4.139 4.139 4.617 -0.478 RESID 20 (A): C 177.843 177.843 176.177 1.666 RESID 20 (A): CA 52.391 52.391 50.902 1.489 RESID 20 (A): CB 19.397 19.397 21.147 -1.750 RESID 20 (A): H 7.348 7.348 9.002 -1.654 RESID 21 (L): N 125.680 125.680 120.550 5.130 RESID 21 (L): HA 4.194 4.194 4.299 -0.105 RESID 21 (L): C 177.091 177.091 177.395 -0.304 RESID 21 (L): CA 55.472 55.472 55.220 0.252 RESID 21 (L): CB 43.931 43.931 42.417 1.514 RESID 21 (L): H 9.055 9.055 8.464 0.591 RESID 22 (S): N 116.686 116.686 115.329 1.357 RESID 22 (S): HA 4.427 4.427 4.444 -0.017 RESID 22 (S): C 174.241 174.241 175.203 -0.962 RESID 22 (S): CA 57.564 57.564 57.184 0.379 RESID 22 (S): CB 66.568 66.568 64.041 2.527 RESID 22 (S): H 7.549 7.549 8.092 -0.543 RESID 23 (A): N 123.382 123.382 123.482 -0.100 RESID 23 (A): HA 4.163 4.163 3.881 0.282 RESID 23 (A): C 178.863 178.863 179.048 -0.185 RESID 23 (A): CA 57.124 57.124 54.076 3.048 RESID 23 (A): CB 19.441 19.441 18.237 1.204 RESID 23 (A): H 9.035 9.035 8.763 0.272 RESID 24 (Y): N 115.979 115.979 118.181 -2.202 RESID 24 (Y): HA 2.590 2.590 4.464 -1.874 RESID 24 (Y): C 176.257 176.257 177.888 -1.631 RESID 24 (Y): CA 60.940 60.940 61.830 -0.890 RESID 24 (Y): CB 39.106 39.106 37.773 1.333 RESID 24 (Y): H 8.206 8.206 8.121 0.085 RESID 25 (M): N 116.391 116.391 118.305 -1.914 RESID 25 (M): HA 3.643 3.643 4.173 -0.530 RESID 25 (M): C 180.177 180.177 178.165 2.012 RESID 25 (M): CA 59.161 59.161 58.033 1.128 RESID 25 (M): CB 32.748 32.748 31.425 1.323 RESID 25 (M): H 7.433 7.433 8.449 -1.016 RESID 26 (F): N 118.699 118.699 120.060 -1.361 RESID 26 (F): HA 4.063 4.063 4.087 -0.024 RESID 26 (F): C 178.055 178.055 177.197 0.858 RESID 26 (F): CA 64.840 64.840 62.855 1.985 RESID 26 (F): CB 40.437 40.437 38.507 1.930 RESID 26 (F): H 7.982 7.982 7.723 0.259 RESID 27 (Y): N 123.888 123.888 118.645 5.243 RESID 27 (Y): HA 3.576 3.576 4.081 -0.505 RESID 27 (Y): C 176.691 176.691 177.999 -1.308 RESID 27 (Y): CA 62.831 62.831 61.633 1.198 RESID 27 (Y): CB 39.238 39.238 38.110 1.128 RESID 27 (Y): H 7.843 7.843 7.786 0.057 RESID 28 (V): N 119.501 119.501 119.469 0.032 RESID 28 (V): HA 2.912 2.912 3.449 -0.537 RESID 28 (V): C 177.067 177.067 178.051 -0.984 RESID 28 (V): CA 67.149 67.149 67.710 -0.562 RESID 28 (V): CB 32.599 32.599 31.476 1.123 RESID 28 (V): H 8.370 8.370 8.457 -0.087 RESID 29 (K): N 114.512 114.512 119.498 -4.986 RESID 29 (K): HA 3.676 3.676 3.835 -0.159 RESID 29 (K): C 178.627 178.627 178.695 -0.068 RESID 29 (K): CA 60.349 60.349 60.430 -0.081 RESID 29 (K): CB 33.278 33.278 32.059 1.219 RESID 29 (K): H 6.821 6.821 8.319 -1.498 RESID 30 (D): N 116.793 116.793 119.606 -2.813 RESID 30 (D): HA 4.466 4.466 4.206 0.260 RESID 30 (D): C 178.615 178.615 178.531 0.084 RESID 30 (D): CA 57.223 57.223 57.343 -0.120 RESID 30 (D): CB 42.066 42.066 40.258 1.808 RESID 30 (D): H 6.875 6.875 8.289 -1.414 RESID 31 (K): N 122.423 122.423 120.236 2.187 RESID 31 (K): HA 3.813 3.813 4.262 -0.449 RESID 31 (K): C 178.443 178.443 179.312 -0.869 RESID 31 (K): CA 57.494 57.494 59.254 -1.760 RESID 31 (K): CB 32.539 32.539 32.493 0.046 RESID 31 (K): H 8.910 8.910 8.292 0.618 RESID 32 (R): N 117.823 117.823 119.520 -1.697 RESID 32 (R): HA 3.540 3.540 4.043 -0.503 RESID 32 (R): C 176.951 176.951 178.798 -1.847 RESID 32 (R): CA 61.259 61.259 59.635 1.624 RESID 32 (R): CB 30.668 30.668 30.191 0.477 RESID 32 (R): H 8.501 8.501 8.202 0.299 RESID 33 (L): N 114.878 114.878 118.815 -3.937 RESID 33 (L): HA 3.871 3.871 4.039 -0.168 RESID 33 (L): C 179.180 179.180 179.318 -0.138 RESID 33 (L): CA 58.377 58.377 58.264 0.113 RESID 33 (L): CB 42.429 42.429 41.909 0.520 RESID 33 (L): H 6.549 6.549 8.469 -1.920 RESID 34 (E): N 118.637 118.637 119.323 -0.686 RESID 34 (E): HA 3.866 3.866 3.999 -0.133 RESID 34 (E): C 178.988 178.988 179.301 -0.313 RESID 34 (E): CA 60.248 60.248 59.845 0.403 RESID 34 (E): CB 31.325 31.325 29.649 1.676 RESID 34 (E): H 7.135 7.135 8.178 -1.043 RESID 35 (I): N 119.142 119.142 119.968 -0.826 RESID 35 (I): HA 3.693 3.693 3.959 -0.267 RESID 35 (I): C 177.789 177.789 178.488 -0.699 RESID 35 (I): CA 65.753 65.753 65.129 0.624 RESID 35 (I): CB 38.940 38.940 37.837 1.103 RESID 35 (I): H 8.076 8.076 8.230 -0.154 RESID 36 (I): N 116.296 116.296 119.460 -3.164 RESID 36 (I): HA 3.640 3.640 3.946 -0.306 RESID 36 (I): C 177.270 177.270 177.280 -0.010 RESID 36 (I): CA 64.633 64.633 64.091 0.542 RESID 36 (I): CB 38.718 38.718 38.303 0.415 RESID 36 (I): H 7.754 7.754 7.993 -0.239 RESID 37 (K): N 119.626 119.626 118.278 1.348 RESID 37 (K): HA 3.922 3.922 4.068 -0.146 RESID 37 (K): C 178.129 178.129 177.983 0.146 RESID 37 (K): CA 59.996 59.996 58.517 1.479 RESID 37 (K): CB 33.487 33.487 32.514 0.973 RESID 37 (K): H 7.413 7.413 7.977 -0.564 RESID 38 (E): N 116.708 116.708 118.130 -1.422 RESID 38 (E): HA 4.060 4.060 4.251 -0.191 RESID 38 (E): C 177.004 177.004 176.939 0.065 RESID 38 (E): CA 59.070 59.070 57.556 1.514 RESID 38 (E): CB 31.665 31.665 30.488 1.177 RESID 38 (E): H 7.354 7.354 8.086 -0.732 RESID 39 (K): N 118.621 118.621 119.446 -0.825 RESID 39 (K): HA 4.690 4.690 4.729 -0.039 RESID 39 (K): C 172.792 172.792 174.543 -1.751 RESID 39 (K): CA 54.596 54.596 53.197 1.399 RESID 39 (K): CB 33.945 33.945 33.718 0.227 RESID 39 (K): H 8.176 8.176 7.635 0.541 RESID 40 (P): HA 4.429 4.429 4.353 0.076 RESID 40 (P): C 179.829 179.829 177.637 2.192 RESID 40 (P): CA 66.040 66.040 64.686 1.354 RESID 40 (P): CB 32.606 32.606 32.045 0.561 RESID 41 (E): N 119.150 119.150 119.817 -0.667 RESID 41 (E): HA 4.143 4.143 4.187 -0.044 RESID 41 (E): C 178.502 178.502 178.459 0.043 RESID 41 (E): CA 59.485 59.485 59.191 0.294 RESID 41 (E): CB 28.574 28.574 29.419 -0.845 RESID 41 (E): H 9.789 9.789 8.779 1.010 RESID 42 (L): N 121.443 121.443 120.328 1.115 RESID 42 (L): HA 4.185 4.185 4.699 -0.514 RESID 42 (L): C 177.815 177.815 178.027 -0.212 RESID 42 (L): CA 56.730 56.730 54.761 1.968 RESID 42 (L): CB 42.013 42.013 41.866 0.147 RESID 42 (L): H 8.312 8.312 7.590 0.722 RESID 43 (A): N 119.949 119.949 121.621 -1.672 RESID 43 (A): HA 3.746 3.746 4.040 -0.294 RESID 43 (A): C 178.635 178.635 177.739 0.896 RESID 43 (A): CA 56.164 56.164 54.300 1.864 RESID 43 (A): CB 19.670 19.670 18.455 1.215 RESID 43 (A): H 7.554 7.554 7.881 -0.327 RESID 44 (K): N 112.690 112.690 115.793 -3.103 RESID 44 (K): HA 4.232 4.232 4.420 -0.188 RESID 44 (K): C 175.949 175.949 175.635 0.314 RESID 44 (K): CA 56.987 56.987 55.493 1.494 RESID 44 (K): CB 33.345 33.345 32.253 1.092 RESID 44 (K): H 7.560 7.560 7.967 -0.407 RESID 45 (D): N 122.529 122.529 122.518 0.011 RESID 45 (D): HA 4.749 4.749 4.884 -0.135 RESID 45 (D): C 174.677 174.677 175.976 -1.299 RESID 45 (D): CA 53.030 53.030 52.999 0.031 RESID 45 (D): CB 41.549 41.549 40.203 1.346 RESID 45 (D): H 7.672 7.672 8.049 -0.377 RESID 46 (V): N 121.529 121.529 123.086 -1.557 RESID 46 (V): HA 3.639 3.639 3.591 0.047 RESID 46 (V): C 179.102 179.102 177.479 1.623 RESID 46 (V): CA 66.430 66.430 66.356 0.074 RESID 46 (V): CB 32.650 32.650 31.704 0.946 RESID 46 (V): H 7.808 7.808 7.958 -0.150 RESID 47 (A): N 123.933 123.933 120.385 3.548 RESID 47 (A): HA 4.112 4.112 3.944 0.168 RESID 47 (A): C 180.665 180.665 179.724 0.941 RESID 47 (A): CA 55.822 55.822 55.161 0.661 RESID 47 (A): CB 19.129 19.129 18.162 0.967 RESID 47 (A): H 8.505 8.505 8.205 0.300 RESID 48 (Q): N 120.047 120.047 118.754 1.293 RESID 48 (Q): HA 4.033 4.033 4.097 -0.064 RESID 48 (Q): C 178.486 178.486 178.158 0.328 RESID 48 (Q): CA 59.436 59.436 58.276 1.161 RESID 48 (Q): CB 29.436 29.436 28.064 1.372 RESID 48 (Q): H 7.852 7.852 7.615 0.237 RESID 49 (V): N 119.185 119.185 116.690 2.495 RESID 49 (V): HA 3.424 3.424 3.591 -0.167 RESID 49 (V): C 177.519 177.519 177.973 -0.454 RESID 49 (V): CA 68.854 68.854 66.111 2.743 RESID 49 (V): CB 32.454 32.454 31.067 1.387 RESID 49 (V): H 7.984 7.984 7.995 -0.011 RESID 50 (G): N 104.919 104.919 108.166 -3.247 RESID 50 (G): C 176.825 176.825 175.822 1.003 RESID 50 (G): CA 48.398 48.398 47.357 1.041 RESID 50 (G): H 8.020 8.020 8.382 -0.362 RESID 51 (K): N 123.422 123.422 122.797 0.625 RESID 51 (K): HA 4.032 4.032 4.053 -0.021 RESID 51 (K): C 179.332 179.332 179.133 0.199 RESID 51 (K): CA 60.246 60.246 59.003 1.243 RESID 51 (K): CB 33.626 33.626 32.066 1.560 RESID 51 (K): H 7.699 7.699 7.885 -0.186 RESID 52 (L): N 120.442 120.442 120.567 -0.125 RESID 52 (L): HA 4.041 4.041 4.003 0.038 RESID 52 (L): C 180.984 180.984 178.977 2.007 RESID 52 (L): CA 58.855 58.855 57.900 0.955 RESID 52 (L): CB 43.046 43.046 41.631 1.415 RESID 52 (L): H 8.088 8.088 7.823 0.265 RESID 53 (I): N 121.249 121.249 119.074 2.175 RESID 53 (I): HA 3.557 3.557 3.784 -0.227 RESID 53 (I): C 177.945 177.945 178.519 -0.574 RESID 53 (I): CA 67.431 67.431 62.868 4.563 RESID 53 (I): CB 38.887 38.887 36.010 2.877 RESID 53 (I): H 8.475 8.475 8.137 0.338 RESID 54 (G): N 107.755 107.755 107.834 -0.079 RESID 54 (G): C 177.691 177.691 176.235 1.456 RESID 54 (G): CA 48.997 48.997 47.434 1.562 RESID 54 (G): H 8.130 8.130 8.386 -0.256 RESID 55 (E): N 122.138 122.138 122.405 -0.267 RESID 55 (E): HA 4.032 4.032 3.861 0.171 RESID 55 (E): C 179.146 179.146 178.920 0.226 RESID 55 (E): CA 59.958 59.958 59.274 0.684 RESID 55 (E): CB 30.551 30.551 29.643 0.908 RESID 55 (E): H 8.089 8.089 8.138 -0.049 RESID 56 (A): N 122.985 122.985 121.957 1.028 RESID 56 (A): HA 4.107 4.107 4.025 0.082 RESID 56 (A): C 181.177 181.177 179.186 1.991 RESID 56 (A): CA 56.414 56.414 54.706 1.708 RESID 56 (A): CB 19.948 19.948 18.144 1.804 RESID 56 (A): H 7.947 7.947 7.889 0.058 RESID 57 (W): N 120.485 120.485 121.967 -1.482 RESID 57 (W): HA 3.940 3.940 4.339 -0.399 RESID 57 (W): C 178.537 178.537 178.924 -0.387 RESID 57 (W): CA 60.633 60.633 60.563 0.070 RESID 57 (W): CB 31.681 31.681 29.490 2.191 RESID 57 (W): H 8.910 8.910 8.087 0.823 RESID 58 (G): N 102.004 102.004 106.519 -4.515 RESID 58 (G): C 174.723 174.723 175.004 -0.281 RESID 58 (G): CA 47.091 47.091 46.417 0.674 RESID 58 (G): H 7.668 7.668 8.076 -0.408 RESID 59 (Q): N 116.202 116.202 117.307 -1.105 RESID 59 (Q): HA 4.259 4.259 4.335 -0.076 RESID 59 (Q): C 176.221 176.221 175.884 0.337 RESID 59 (Q): CA 55.967 55.967 54.720 1.247 RESID 59 (Q): CB 30.741 30.741 28.820 1.921 RESID 59 (Q): H 7.189 7.189 7.702 -0.513 RESID 60 (L): N 120.776 120.776 122.427 -1.651 RESID 60 (L): HA 4.185 4.185 4.402 -0.217 RESID 60 (L): C 177.372 177.372 176.120 1.252 RESID 60 (L): CA 56.061 56.061 54.754 1.307 RESID 60 (L): CB 43.696 43.696 42.748 0.948 RESID 60 (L): H 6.968 6.968 7.690 -0.722 RESID 61 (S): N 120.432 120.432 118.934 1.498 RESID 61 (S): HA 4.582 4.582 4.676 -0.094 RESID 61 (S): C 173.500 173.500 174.013 -0.513 RESID 61 (S): CA 57.204 57.204 56.382 0.822 RESID 61 (S): CB 63.980 63.980 64.236 -0.256 RESID 61 (S): H 8.885 8.885 8.333 0.552 RESID 63 (A): HA 4.089 4.089 4.165 -0.076 RESID 63 (A): C 180.570 180.570 178.959 1.611 RESID 63 (A): CA 56.005 56.005 54.632 1.373 RESID 63 (A): CB 19.317 19.317 18.239 1.078 RESID 64 (Q): N 116.774 116.774 117.043 -0.269 RESID 64 (Q): HA 4.122 4.122 4.227 -0.105 RESID 64 (Q): C 178.275 178.275 178.209 0.066 RESID 64 (Q): CA 58.622 58.622 57.880 0.742 RESID 64 (Q): CB 31.350 31.350 28.963 2.387 RESID 64 (Q): H 7.603 7.603 7.843 -0.240 RESID 65 (K): N 117.203 117.203 120.219 -3.016 RESID 65 (K): HA 4.129 4.129 4.063 0.066 RESID 65 (K): C 178.449 178.449 178.890 -0.441 RESID 65 (K): CA 59.891 59.891 59.582 0.309 RESID 65 (K): CB 34.351 34.351 32.355 1.996 RESID 65 (K): H 7.810 7.810 7.780 0.030 RESID 66 (A): N 122.218 122.218 122.602 -0.384 RESID 66 (A): HA 4.290 4.290 4.233 0.057 RESID 66 (A): C 176.135 176.135 176.666 -0.531 RESID 66 (A): CA 57.745 57.745 56.809 0.936 RESID 66 (A): CB 17.033 17.033 16.354 0.680 RESID 66 (A): H 7.469 7.469 8.347 -0.878 RESID 67 (P): HA 4.142 4.142 4.359 -0.217 RESID 67 (P): C 179.591 179.591 179.043 0.548 RESID 67 (P): CA 66.960 66.960 65.672 1.288 RESID 67 (P): CB 32.014 32.014 31.527 0.487 RESID 68 (Y): N 117.140 117.140 119.384 -2.244 RESID 68 (Y): HA 3.940 3.940 3.992 -0.052 RESID 68 (Y): C 177.733 177.733 178.662 -0.929 RESID 68 (Y): CA 63.505 63.505 61.416 2.089 RESID 68 (Y): CB 38.503 38.503 37.532 0.971 RESID 68 (Y): H 7.268 7.268 8.429 -1.161 RESID 69 (E): N 120.747 120.747 118.397 2.350 RESID 69 (E): HA 4.253 4.253 4.045 0.208 RESID 69 (E): C 179.805 179.805 178.830 0.975 RESID 69 (E): CA 60.145 60.145 59.664 0.481 RESID 69 (E): CB 29.808 29.808 29.389 0.419 RESID 69 (E): H 8.048 8.048 8.512 -0.464 RESID 70 (K): N 120.938 120.938 120.664 0.274 RESID 70 (K): HA 4.020 4.020 3.945 0.075 RESID 70 (K): C 178.740 178.740 178.992 -0.252 RESID 70 (K): CA 60.202 60.202 59.790 0.412 RESID 70 (K): CB 32.419 32.419 32.476 -0.057 RESID 70 (K): H 8.301 8.301 8.135 0.166 RESID 71 (K): N 118.427 118.427 118.510 -0.083 RESID 71 (K): HA 3.528 3.528 3.969 -0.441 RESID 71 (K): C 179.280 179.280 178.871 0.409 RESID 71 (K): CA 61.146 61.146 59.002 2.144 RESID 71 (K): CB 32.196 32.196 31.905 0.291 RESID 71 (K): H 7.234 7.234 8.250 -1.016 RESID 72 (A): N 122.126 122.126 121.961 0.165 RESID 72 (A): HA 4.357 4.357 3.938 0.419 RESID 72 (A): C 180.468 180.468 179.771 0.697 RESID 72 (A): CA 56.457 56.457 55.143 1.314 RESID 72 (A): CB 19.562 19.562 18.043 1.519 RESID 72 (A): H 7.890 7.890 7.946 -0.056 RESID 73 (Q): N 121.659 121.659 119.122 2.537 RESID 73 (Q): HA 4.029 4.029 4.022 0.007 RESID 73 (Q): C 179.576 179.576 178.283 1.293 RESID 73 (Q): CA 60.427 60.427 58.993 1.434 RESID 73 (Q): CB 28.732 28.732 28.836 -0.104 RESID 73 (Q): H 8.353 8.353 8.136 0.217 RESID 74 (L): N 119.752 119.752 120.744 -0.992 RESID 74 (L): HA 4.046 4.046 3.880 0.166 RESID 74 (L): C 180.424 180.424 179.332 1.092 RESID 74 (L): CA 58.675 58.675 58.702 -0.027 RESID 74 (L): CB 42.376 42.376 41.664 0.712 RESID 74 (L): H 8.160 8.160 8.224 -0.064 RESID 75 (D): N 122.159 122.159 118.490 3.669 RESID 75 (D): HA 4.988 4.988 4.350 0.638 RESID 75 (D): C 178.046 178.046 178.852 -0.806 RESID 75 (D): CA 58.191 58.191 57.570 0.621 RESID 75 (D): CB 42.958 42.958 40.261 2.697 RESID 75 (D): H 8.361 8.361 8.489 -0.128 RESID 76 (K): N 119.861 119.861 121.376 -1.515 RESID 76 (K): HA 3.988 3.988 3.922 0.066 RESID 76 (K): C 179.668 179.668 178.653 1.015 RESID 76 (K): CA 60.984 60.984 59.779 1.205 RESID 76 (K): CB 33.124 33.124 32.419 0.705 RESID 76 (K): H 7.940 7.940 7.716 0.224 RESID 77 (V): N 121.485 121.485 119.583 1.902 RESID 77 (V): HA 3.687 3.687 3.700 -0.013 RESID 77 (V): C 178.070 178.070 177.289 0.781 RESID 77 (V): CA 67.359 67.359 65.526 1.833 RESID 77 (V): CB 32.645 32.645 31.810 0.835 RESID 77 (V): H 7.401 7.401 8.106 -0.705 RESID 78 (R): N 121.960 121.960 120.167 1.793 RESID 78 (R): HA 4.010 4.010 4.026 -0.016 RESID 78 (R): C 179.144 179.144 178.597 0.547 RESID 78 (R): CA 60.598 60.598 59.958 0.640 RESID 78 (R): CB 28.352 28.352 30.141 -1.789 RESID 78 (R): H 7.813 7.813 8.128 -0.315 RESID 79 (Y): N 120.411 120.411 118.595 1.816 RESID 79 (Y): HA 3.878 3.878 4.243 -0.365 RESID 79 (Y): C 176.080 176.080 178.044 -1.964 RESID 79 (Y): CA 63.669 63.669 60.603 3.066 RESID 79 (Y): CB 39.758 39.758 38.000 1.758 RESID 79 (Y): H 8.608 8.608 8.493 0.115 RESID 80 (S): N 113.726 113.726 114.318 -0.592 RESID 80 (S): HA 3.880 3.880 4.121 -0.241 RESID 80 (S): C 176.794 176.794 176.940 -0.146 RESID 80 (S): CA 62.969 62.969 62.093 0.876 RESID 80 (S): CB 63.605 63.605 63.106 0.499 RESID 80 (S): H 8.234 8.234 8.425 -0.191 RESID 81 (K): N 121.920 121.920 120.786 1.134 RESID 81 (K): HA 4.029 4.029 4.022 0.007 RESID 81 (K): C 179.342 179.342 178.938 0.404 RESID 81 (K): CA 60.138 60.138 59.307 0.831 RESID 81 (K): CB 33.238 33.238 32.199 1.039 RESID 81 (K): H 7.958 7.958 8.000 -0.042 RESID 82 (E): N 119.515 119.515 119.718 -0.203 RESID 82 (E): HA 3.945 3.945 4.041 -0.096 RESID 82 (E): C 180.689 180.689 179.071 1.618 RESID 82 (E): CA 60.920 60.920 59.466 1.454 RESID 82 (E): CB 30.885 30.885 29.288 1.597 RESID 82 (E): H 8.310 8.310 7.974 0.336 RESID 83 (I): N 121.362 121.362 120.383 0.979 RESID 83 (I): HA 3.889 3.889 3.703 0.186 RESID 83 (I): C 177.207 177.207 177.944 -0.737 RESID 83 (I): CA 62.754 62.754 63.714 -0.959 RESID 83 (I): CB 37.651 37.651 38.005 -0.354 RESID 83 (I): H 8.887 8.887 8.044 0.843 RESID 84 (E): N 122.327 122.327 120.146 2.181 RESID 84 (E): HA 4.028 4.028 3.947 0.081 RESID 84 (E): C 179.047 179.047 179.337 -0.290 RESID 84 (E): CA 60.045 60.045 60.097 -0.052 RESID 84 (E): CB 30.099 30.099 29.105 0.994 RESID 84 (E): H 7.289 7.289 8.203 -0.914 RESID 85 (E): N 118.046 118.046 119.558 -1.512 RESID 85 (E): HA 3.966 3.966 4.068 -0.102 RESID 85 (E): C 178.614 178.614 179.381 -0.767 RESID 85 (E): CA 59.997 59.997 59.385 0.612 RESID 85 (E): CB 30.453 30.453 29.783 0.670 RESID 85 (E): H 7.545 7.545 8.174 -0.629 RESID 86 (Y): N 121.050 121.050 118.915 2.135 RESID 86 (Y): HA 4.094 4.094 4.255 -0.161 RESID 86 (Y): C 177.815 177.815 178.094 -0.279 RESID 86 (Y): CA 62.072 62.072 61.755 0.317 RESID 86 (Y): CB 39.954 39.954 38.291 1.663 RESID 86 (Y): H 8.277 8.277 8.365 -0.088 RESID 87 (R): N 118.353 118.353 118.438 -0.085 RESID 87 (R): HA 3.877 3.877 3.941 -0.064 RESID 87 (R): C 178.067 178.067 178.757 -0.690 RESID 87 (R): CA 59.513 59.513 59.363 0.150 RESID 87 (R): CB 31.053 31.053 30.326 0.727 RESID 87 (R): H 8.249 8.249 8.477 -0.228 RESID 88 (K): N 118.205 118.205 117.496 0.709 RESID 88 (K): HA 3.982 3.982 4.074 -0.092 RESID 88 (K): C 178.050 178.050 177.600 0.450 RESID 88 (K): CA 59.265 59.265 58.454 0.811 RESID 88 (K): CB 33.499 33.499 32.616 0.883 RESID 88 (K): H 7.465 7.465 8.005 -0.540 RESID 89 (K): N 118.341 118.341 113.576 4.765 RESID 89 (K): HA 4.084 4.084 4.471 -0.387 RESID 89 (K): C 176.691 176.691 176.023 0.668 RESID 89 (K): CA 58.188 58.188 55.694 2.494 RESID 89 (K): CB 33.809 33.809 32.095 1.714 RESID 89 (K): H 7.580 7.580 7.811 -0.231 RESID 90 (N): N 117.604 117.604 118.484 -0.880 RESID 90 (N): HA 4.563 4.563 4.771 -0.208 RESID 90 (N): C 174.419 174.419 175.171 -0.752 RESID 90 (N): CA 54.433 54.433 54.558 -0.125 RESID 90 (N): CB 40.182 40.182 40.157 0.025 RESID 90 (N): H 7.741 7.741 7.882 -0.141 RESID 91 (Q): N 111.990 111.990 121.610 -9.620 RESID 91 (Q): HA 4.213 4.213 4.305 -0.092 RESID 91 (Q): C 174.970 174.970 175.723 -0.753 RESID 91 (Q): CA 57.011 57.011 55.858 1.153 RESID 91 (Q): CB 30.358 30.358 28.403 1.955 RESID 91 (Q): H 7.925 7.925 7.936 -0.011 N HA C CA CB H RESID 15 (L): 2.340 0.261 0.064 0.650 1.321 0.099 RESID 16 (A): 3.152 -1.014 -0.578 0.702 -1.439 -0.385 RESID 17 (P): ----- -0.272 0.593 1.407 0.967 ----- RESID 18 (K): 3.119 -0.027 2.333 0.162 0.630 0.637 RESID 19 (R): 2.472 -0.872 0.960 2.156 -0.290 0.108 RESID 20 (A): -2.713 -0.478 1.666 1.489 -1.750 -1.654 RESID 21 (L): 5.130 -0.105 -0.304 0.252 1.514 0.591 RESID 22 (S): 1.357 -0.017 -0.962 0.379 2.527 -0.543 RESID 23 (A): -0.100 0.282 -0.185 3.048 1.204 0.272 RESID 24 (Y): -2.202 -1.874 -1.631 -0.890 1.333 0.085 RESID 25 (M): -1.914 -0.530 2.012 1.128 1.323 -1.016 RESID 26 (F): -1.361 -0.024 0.858 1.985 1.930 0.259 RESID 27 (Y): 5.243 -0.505 -1.308 1.198 1.128 0.057 RESID 28 (V): 0.032 -0.537 -0.984 -0.562 1.123 -0.087 RESID 29 (K): -4.986 -0.159 -0.068 -0.081 1.219 -1.498 RESID 30 (D): -2.813 0.260 0.084 -0.120 1.808 -1.414 RESID 31 (K): 2.187 -0.449 -0.869 -1.760 0.046 0.618 RESID 32 (R): -1.697 -0.503 -1.847 1.624 0.477 0.299 RESID 33 (L): -3.937 -0.168 -0.138 0.113 0.520 -1.920 RESID 34 (E): -0.686 -0.133 -0.313 0.403 1.676 -1.043 RESID 35 (I): -0.826 -0.267 -0.699 0.624 1.103 -0.154 RESID 36 (I): -3.164 -0.306 -0.010 0.542 0.415 -0.239 RESID 37 (K): 1.348 -0.146 0.146 1.479 0.973 -0.564 RESID 38 (E): -1.422 -0.191 0.065 1.514 1.177 -0.732 RESID 39 (K): -0.825 -0.039 -1.751 1.399 0.227 0.541 RESID 40 (P): ----- 0.076 2.192 1.354 0.561 ----- RESID 41 (E): -0.667 -0.044 0.043 0.294 -0.845 1.010 RESID 42 (L): 1.115 -0.514 -0.212 1.968 0.147 0.722 RESID 43 (A): -1.672 -0.294 0.896 1.864 1.215 -0.327 RESID 44 (K): -3.103 -0.188 0.314 1.494 1.092 -0.407 RESID 45 (D): 0.011 -0.135 -1.299 0.031 1.346 -0.377 RESID 46 (V): -1.557 0.047 1.623 0.074 0.946 -0.150 RESID 47 (A): 3.548 0.168 0.941 0.661 0.967 0.300 RESID 48 (Q): 1.293 -0.064 0.328 1.161 1.372 0.237 RESID 49 (V): 2.495 -0.167 -0.454 2.743 1.387 -0.011 RESID 50 (G): -3.247 ----- 1.003 1.041 ----- -0.362 RESID 51 (K): 0.625 -0.021 0.199 1.243 1.560 -0.186 RESID 52 (L): -0.125 0.038 2.007 0.955 1.415 0.265 RESID 53 (I): 2.175 -0.227 -0.574 4.563 2.877 0.338 RESID 54 (G): -0.079 ----- 1.456 1.562 ----- -0.256 RESID 55 (E): -0.267 0.171 0.226 0.684 0.908 -0.049 RESID 56 (A): 1.028 0.082 1.991 1.708 1.804 0.058 RESID 57 (W): -1.482 -0.399 -0.387 0.070 2.191 0.823 RESID 58 (G): -4.515 ----- -0.281 0.674 ----- -0.408 RESID 59 (Q): -1.105 -0.076 0.337 1.247 1.921 -0.513 RESID 60 (L): -1.651 -0.217 1.252 1.307 0.948 -0.722 RESID 61 (S): 1.498 -0.094 -0.513 0.822 -0.256 0.552 RESID 63 (A): ----- -0.076 1.611 1.373 1.078 ----- RESID 64 (Q): -0.269 -0.105 0.066 0.742 2.387 -0.240 RESID 65 (K): -3.016 0.066 -0.441 0.309 1.996 0.030 RESID 66 (A): -0.384 0.057 -0.531 0.936 0.680 -0.878 RESID 67 (P): ----- -0.217 0.548 1.288 0.487 ----- RESID 68 (Y): -2.244 -0.052 -0.929 2.089 0.971 -1.161 RESID 69 (E): 2.350 0.208 0.975 0.481 0.419 -0.464 RESID 70 (K): 0.274 0.075 -0.252 0.412 -0.057 0.166 RESID 71 (K): -0.083 -0.441 0.409 2.144 0.291 -1.016 RESID 72 (A): 0.165 0.419 0.697 1.314 1.519 -0.056 RESID 73 (Q): 2.537 0.007 1.293 1.434 -0.104 0.217 RESID 74 (L): -0.992 0.166 1.092 -0.027 0.712 -0.064 RESID 75 (D): 3.669 0.638 -0.806 0.621 2.697 -0.128 RESID 76 (K): -1.515 0.066 1.015 1.205 0.705 0.224 RESID 77 (V): 1.902 -0.013 0.781 1.833 0.835 -0.705 RESID 78 (R): 1.793 -0.016 0.547 0.640 -1.789 -0.315 RESID 79 (Y): 1.816 -0.365 -1.964 3.066 1.758 0.115 RESID 80 (S): -0.592 -0.241 -0.146 0.876 0.499 -0.191 RESID 81 (K): 1.134 0.007 0.404 0.831 1.039 -0.042 RESID 82 (E): -0.203 -0.096 1.618 1.454 1.597 0.336 RESID 83 (I): 0.979 0.186 -0.737 -0.959 -0.354 0.843 RESID 84 (E): 2.181 0.081 -0.290 -0.052 0.994 -0.914 RESID 85 (E): -1.512 -0.102 -0.767 0.612 0.670 -0.629 RESID 86 (Y): 2.135 -0.161 -0.279 0.317 1.663 -0.088 RESID 87 (R): -0.085 -0.064 -0.690 0.150 0.727 -0.228 RESID 88 (K): 0.709 -0.092 0.450 0.811 0.883 -0.540 RESID 89 (K): 4.765 -0.387 0.668 2.494 1.714 -0.231 RESID 90 (N): -0.880 -0.208 -0.752 -0.125 0.025 -0.141 RESID 91 (Q): -9.620 -0.092 -0.753 1.153 1.955 -0.011 DATA CS_STAT_INFO N RMS: 2.480 ppm Count: 72 Average Difference: 0.041 +/- 2.497 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 79 Average Difference: 0.102 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.990 ppm Count: 77 Average Difference: -0.143 +/- 0.986 ppm DATA CS_STAT_INFO CA RMS: 1.365 ppm Count: 77 Average Difference: -0.975 +/- 0.962 ppm DATA CS_STAT_INFO CB RMS: 1.299 ppm Count: 74 Average Difference: -0.941 +/- 0.902 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 72 Average Difference: 0.184 +/- 0.589 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.322 4.322 4.322 -0.000 RESID 14 (P): C 176.783 176.783 177.046 -0.263 RESID 14 (P): CA 64.643 64.643 63.417 1.226 RESID 14 (P): CB 33.114 33.114 32.059 1.055 RESID 15 (L): N 120.158 120.158 118.694 1.464 RESID 15 (L): HA 4.238 4.238 4.033 0.205 RESID 15 (L): C 176.361 176.361 175.098 1.263 RESID 15 (L): CA 55.395 55.395 54.995 0.400 RESID 15 (L): CB 42.619 42.619 40.918 1.701 RESID 15 (L): H 8.189 8.189 7.927 0.262 RESID 16 (A): N 124.269 124.269 120.031 4.238 RESID 16 (A): HA 3.496 3.496 4.631 -1.135 RESID 16 (A): C 175.124 175.124 175.513 -0.389 RESID 16 (A): CA 51.457 51.457 50.617 0.840 RESID 16 (A): CB 18.105 18.105 19.728 -1.623 RESID 16 (A): H 7.500 7.500 7.685 -0.185 RESID 17 (P): HA 4.157 4.157 4.266 -0.109 RESID 17 (P): C 176.396 176.396 175.722 0.674 RESID 17 (P): CA 63.588 63.588 62.063 1.525 RESID 17 (P): CB 32.850 32.850 31.919 0.931 RESID 18 (K): N 124.070 124.070 121.223 2.847 RESID 18 (K): HA 4.147 4.147 4.385 -0.238 RESID 18 (K): C 177.543 177.543 176.060 1.483 RESID 18 (K): CA 57.081 57.081 56.115 0.966 RESID 18 (K): CB 33.573 33.573 32.759 0.814 RESID 18 (K): H 8.886 8.886 8.306 0.580 RESID 19 (R): N 122.242 122.242 123.386 -1.144 RESID 19 (R): HA 3.437 3.437 4.589 -1.152 RESID 19 (R): C 175.409 175.409 174.351 1.058 RESID 19 (R): CA 57.545 57.545 55.352 2.193 RESID 19 (R): CB 31.149 31.149 30.744 0.405 RESID 19 (R): H 8.286 8.286 8.304 -0.018 RESID 20 (A): N 123.176 123.176 122.421 0.755 RESID 20 (A): HA 4.139 4.139 4.565 -0.426 RESID 20 (A): C 177.843 177.843 176.844 0.999 RESID 20 (A): CA 52.391 52.391 51.341 1.050 RESID 20 (A): CB 19.397 19.397 20.202 -0.805 RESID 20 (A): H 7.348 7.348 8.214 -0.866 RESID 21 (L): N 125.680 125.680 120.882 4.798 RESID 21 (L): HA 4.194 4.194 4.022 0.172 RESID 21 (L): C 177.091 177.091 176.432 0.659 RESID 21 (L): CA 55.472 55.472 55.213 0.259 RESID 21 (L): CB 43.931 43.931 42.514 1.417 RESID 21 (L): H 9.055 9.055 8.234 0.821 RESID 22 (S): N 116.686 116.686 114.186 2.500 RESID 22 (S): HA 4.427 4.427 4.879 -0.452 RESID 22 (S): C 174.241 174.241 175.359 -1.118 RESID 22 (S): CA 57.564 57.564 56.600 0.964 RESID 22 (S): CB 66.568 66.568 65.786 0.782 RESID 22 (S): H 7.549 7.549 7.821 -0.272 RESID 23 (A): N 123.382 123.382 124.772 -1.390 RESID 23 (A): HA 4.163 4.163 4.288 -0.125 RESID 23 (A): C 178.863 178.863 179.456 -0.593 RESID 23 (A): CA 57.124 57.124 55.397 1.727 RESID 23 (A): CB 19.441 19.441 18.448 0.993 RESID 23 (A): H 9.035 9.035 9.048 -0.013 RESID 24 (Y): N 115.979 115.979 119.057 -3.078 RESID 24 (Y): HA 2.590 2.590 4.441 -1.851 RESID 24 (Y): C 176.257 176.257 178.543 -2.286 RESID 24 (Y): CA 60.940 60.940 61.271 -0.331 RESID 24 (Y): CB 39.106 39.106 37.648 1.458 RESID 24 (Y): H 8.206 8.206 7.709 0.497 RESID 25 (M): N 116.391 116.391 117.806 -1.415 RESID 25 (M): HA 3.643 3.643 4.013 -0.370 RESID 25 (M): C 180.177 180.177 178.280 1.897 RESID 25 (M): CA 59.161 59.161 58.491 0.670 RESID 25 (M): CB 32.748 32.748 31.928 0.820 RESID 25 (M): H 7.433 7.433 7.701 -0.268 RESID 26 (F): N 118.699 118.699 118.991 -0.292 RESID 26 (F): HA 4.063 4.063 4.105 -0.042 RESID 26 (F): C 178.055 178.055 177.975 0.080 RESID 26 (F): CA 64.840 64.840 62.157 2.683 RESID 26 (F): CB 40.437 40.437 38.194 2.244 RESID 26 (F): H 7.982 7.982 8.131 -0.149 RESID 27 (Y): N 123.888 123.888 119.571 4.317 RESID 27 (Y): HA 3.576 3.576 4.192 -0.616 RESID 27 (Y): C 176.691 176.691 177.776 -1.085 RESID 27 (Y): CA 62.831 62.831 62.007 0.824 RESID 27 (Y): CB 39.238 39.238 38.177 1.061 RESID 27 (Y): H 7.843 7.843 8.635 -0.792 RESID 28 (V): N 119.501 119.501 120.425 -0.924 RESID 28 (V): HA 2.912 2.912 3.467 -0.555 RESID 28 (V): C 177.067 177.067 177.639 -0.572 RESID 28 (V): CA 67.149 67.149 67.358 -0.209 RESID 28 (V): CB 32.599 32.599 31.520 1.079 RESID 28 (V): H 8.370 8.370 8.213 0.157 RESID 29 (K): N 114.512 114.512 119.252 -4.740 RESID 29 (K): HA 3.676 3.676 3.858 -0.182 RESID 29 (K): C 178.627 178.627 178.925 -0.298 RESID 29 (K): CA 60.349 60.349 59.801 0.548 RESID 29 (K): CB 33.278 33.278 31.670 1.608 RESID 29 (K): H 6.821 6.821 8.514 -1.693 RESID 30 (D): N 116.793 116.793 121.171 -4.378 RESID 30 (D): HA 4.466 4.466 4.411 0.055 RESID 30 (D): C 178.615 178.615 178.458 0.157 RESID 30 (D): CA 57.223 57.223 57.380 -0.157 RESID 30 (D): CB 42.066 42.066 40.602 1.464 RESID 30 (D): H 6.875 6.875 8.286 -1.411 RESID 31 (K): N 122.423 122.423 120.299 2.124 RESID 31 (K): HA 3.813 3.813 3.836 -0.022 RESID 31 (K): C 178.443 178.443 178.780 -0.337 RESID 31 (K): CA 57.494 57.494 58.648 -1.154 RESID 31 (K): CB 32.539 32.539 32.206 0.333 RESID 31 (K): H 8.910 8.910 7.763 1.147 RESID 32 (R): N 117.823 117.823 119.053 -1.230 RESID 32 (R): HA 3.540 3.540 3.954 -0.414 RESID 32 (R): C 176.951 176.951 178.676 -1.725 RESID 32 (R): CA 61.259 61.259 59.649 1.610 RESID 32 (R): CB 30.668 30.668 30.191 0.477 RESID 32 (R): H 8.501 8.501 8.165 0.336 RESID 33 (L): N 114.878 114.878 119.612 -4.734 RESID 33 (L): HA 3.871 3.871 3.872 -0.001 RESID 33 (L): C 179.180 179.180 179.337 -0.157 RESID 33 (L): CA 58.377 58.377 57.861 0.516 RESID 33 (L): CB 42.429 42.429 41.557 0.872 RESID 33 (L): H 6.549 6.549 8.163 -1.614 RESID 34 (E): N 118.637 118.637 119.515 -0.878 RESID 34 (E): HA 3.866 3.866 4.010 -0.144 RESID 34 (E): C 178.988 178.988 179.292 -0.304 RESID 34 (E): CA 60.248 60.248 59.527 0.721 RESID 34 (E): CB 31.325 31.325 29.353 1.972 RESID 34 (E): H 7.135 7.135 7.935 -0.800 RESID 35 (I): N 119.142 119.142 120.216 -1.074 RESID 35 (I): HA 3.693 3.693 3.715 -0.022 RESID 35 (I): C 177.789 177.789 178.653 -0.864 RESID 35 (I): CA 65.753 65.753 65.375 0.378 RESID 35 (I): CB 38.940 38.940 37.995 0.945 RESID 35 (I): H 8.076 8.076 8.042 0.034 RESID 36 (I): N 116.296 116.296 119.180 -2.884 RESID 36 (I): HA 3.640 3.640 4.002 -0.362 RESID 36 (I): C 177.270 177.270 177.747 -0.477 RESID 36 (I): CA 64.633 64.633 64.102 0.531 RESID 36 (I): CB 38.718 38.718 37.772 0.946 RESID 36 (I): H 7.754 7.754 7.982 -0.228 RESID 37 (K): N 119.626 119.626 120.304 -0.678 RESID 37 (K): HA 3.922 3.922 4.099 -0.177 RESID 37 (K): C 178.129 178.129 178.314 -0.185 RESID 37 (K): CA 59.996 59.996 58.891 1.105 RESID 37 (K): CB 33.487 33.487 32.625 0.862 RESID 37 (K): H 7.413 7.413 7.895 -0.482 RESID 38 (E): N 116.708 116.708 116.372 0.336 RESID 38 (E): HA 4.060 4.060 4.236 -0.176 RESID 38 (E): C 177.004 177.004 177.149 -0.145 RESID 38 (E): CA 59.070 59.070 57.733 1.337 RESID 38 (E): CB 31.665 31.665 30.477 1.188 RESID 38 (E): H 7.354 7.354 7.954 -0.600 RESID 39 (K): N 118.621 118.621 119.390 -0.769 RESID 39 (K): HA 4.690 4.690 4.746 -0.056 RESID 39 (K): C 172.792 172.792 174.598 -1.806 RESID 39 (K): CA 54.596 54.596 53.277 1.319 RESID 39 (K): CB 33.945 33.945 33.587 0.358 RESID 39 (K): H 8.176 8.176 7.741 0.435 RESID 40 (P): HA 4.429 4.429 4.439 -0.010 RESID 40 (P): C 179.829 179.829 178.010 1.819 RESID 40 (P): CA 66.040 66.040 64.568 1.472 RESID 40 (P): CB 32.606 32.606 31.837 0.769 RESID 41 (E): N 119.150 119.150 120.093 -0.943 RESID 41 (E): HA 4.143 4.143 4.228 -0.085 RESID 41 (E): C 178.502 178.502 177.726 0.776 RESID 41 (E): CA 59.485 59.485 58.589 0.896 RESID 41 (E): CB 28.574 28.574 29.391 -0.817 RESID 41 (E): H 9.789 9.789 8.722 1.067 RESID 42 (L): N 121.443 121.443 120.064 1.379 RESID 42 (L): HA 4.185 4.185 4.680 -0.495 RESID 42 (L): C 177.815 177.815 177.553 0.262 RESID 42 (L): CA 56.730 56.730 54.412 2.318 RESID 42 (L): CB 42.013 42.013 41.848 0.165 RESID 42 (L): H 8.312 8.312 7.624 0.688 RESID 43 (A): N 119.949 119.949 122.003 -2.054 RESID 43 (A): HA 3.746 3.746 3.994 -0.248 RESID 43 (A): C 178.635 178.635 177.650 0.985 RESID 43 (A): CA 56.164 56.164 54.314 1.850 RESID 43 (A): CB 19.670 19.670 18.587 1.083 RESID 43 (A): H 7.554 7.554 7.329 0.225 RESID 44 (K): N 112.690 112.690 115.856 -3.166 RESID 44 (K): HA 4.232 4.232 4.356 -0.124 RESID 44 (K): C 175.949 175.949 175.803 0.146 RESID 44 (K): CA 56.987 56.987 55.704 1.283 RESID 44 (K): CB 33.345 33.345 32.026 1.319 RESID 44 (K): H 7.560 7.560 7.873 -0.313 RESID 45 (D): N 122.529 122.529 121.540 0.989 RESID 45 (D): HA 4.749 4.749 4.947 -0.198 RESID 45 (D): C 174.677 174.677 175.976 -1.299 RESID 45 (D): CA 53.030 53.030 53.417 -0.387 RESID 45 (D): CB 41.549 41.549 40.332 1.217 RESID 45 (D): H 7.672 7.672 8.001 -0.329 RESID 46 (V): N 121.529 121.529 122.026 -0.497 RESID 46 (V): HA 3.639 3.639 3.553 0.086 RESID 46 (V): C 179.102 179.102 177.505 1.597 RESID 46 (V): CA 66.430 66.430 67.134 -0.704 RESID 46 (V): CB 32.650 32.650 31.955 0.695 RESID 46 (V): H 7.808 7.808 8.144 -0.336 RESID 47 (A): N 123.933 123.933 120.292 3.641 RESID 47 (A): HA 4.112 4.112 3.955 0.157 RESID 47 (A): C 180.665 180.665 179.671 0.994 RESID 47 (A): CA 55.822 55.822 55.085 0.737 RESID 47 (A): CB 19.129 19.129 18.123 1.006 RESID 47 (A): H 8.505 8.505 8.147 0.358 RESID 48 (Q): N 120.047 120.047 118.749 1.298 RESID 48 (Q): HA 4.033 4.033 4.103 -0.070 RESID 48 (Q): C 178.486 178.486 178.189 0.297 RESID 48 (Q): CA 59.436 59.436 58.289 1.147 RESID 48 (Q): CB 29.436 29.436 28.168 1.268 RESID 48 (Q): H 7.852 7.852 7.608 0.244 RESID 49 (V): N 119.185 119.185 117.051 2.134 RESID 49 (V): HA 3.424 3.424 3.582 -0.158 RESID 49 (V): C 177.519 177.519 177.992 -0.473 RESID 49 (V): CA 68.854 68.854 66.577 2.277 RESID 49 (V): CB 32.454 32.454 31.049 1.405 RESID 49 (V): H 7.984 7.984 7.956 0.028 RESID 50 (G): N 104.919 104.919 107.803 -2.884 RESID 50 (G): C 176.825 176.825 175.968 0.857 RESID 50 (G): CA 48.398 48.398 47.366 1.032 RESID 50 (G): H 8.020 8.020 8.360 -0.340 RESID 51 (K): N 123.422 123.422 122.551 0.871 RESID 51 (K): HA 4.032 4.032 4.079 -0.047 RESID 51 (K): C 179.332 179.332 179.235 0.097 RESID 51 (K): CA 60.246 60.246 58.727 1.519 RESID 51 (K): CB 33.626 33.626 31.956 1.670 RESID 51 (K): H 7.699 7.699 7.917 -0.218 RESID 52 (L): N 120.442 120.442 120.629 -0.187 RESID 52 (L): HA 4.041 4.041 4.027 0.014 RESID 52 (L): C 180.984 180.984 179.104 1.880 RESID 52 (L): CA 58.855 58.855 57.921 0.934 RESID 52 (L): CB 43.046 43.046 41.656 1.390 RESID 52 (L): H 8.088 8.088 7.887 0.201 RESID 53 (I): N 121.249 121.249 119.697 1.552 RESID 53 (I): HA 3.557 3.557 3.820 -0.263 RESID 53 (I): C 177.945 177.945 178.751 -0.806 RESID 53 (I): CA 67.431 67.431 62.880 4.551 RESID 53 (I): CB 38.887 38.887 36.059 2.828 RESID 53 (I): H 8.475 8.475 8.116 0.359 RESID 54 (G): N 107.755 107.755 108.117 -0.362 RESID 54 (G): C 177.691 177.691 176.441 1.250 RESID 54 (G): CA 48.997 48.997 47.587 1.410 RESID 54 (G): H 8.130 8.130 8.505 -0.375 RESID 55 (E): N 122.138 122.138 122.567 -0.429 RESID 55 (E): HA 4.032 4.032 3.966 0.066 RESID 55 (E): C 179.146 179.146 179.097 0.049 RESID 55 (E): CA 59.958 59.958 59.352 0.606 RESID 55 (E): CB 30.551 30.551 29.456 1.095 RESID 55 (E): H 8.089 8.089 8.183 -0.094 RESID 56 (A): N 122.985 122.985 122.099 0.886 RESID 56 (A): HA 4.107 4.107 4.078 0.029 RESID 56 (A): C 181.177 181.177 178.525 2.652 RESID 56 (A): CA 56.414 56.414 55.193 1.222 RESID 56 (A): CB 19.948 19.948 18.587 1.361 RESID 56 (A): H 7.947 7.947 8.319 -0.372 RESID 57 (W): N 120.485 120.485 119.430 1.055 RESID 57 (W): HA 3.940 3.940 4.138 -0.198 RESID 57 (W): C 178.537 178.537 179.069 -0.532 RESID 57 (W): CA 60.633 60.633 58.939 1.694 RESID 57 (W): CB 31.681 31.681 29.373 2.308 RESID 57 (W): H 8.910 8.910 8.128 0.782 RESID 58 (G): N 102.004 102.004 106.278 -4.274 RESID 58 (G): C 174.723 174.723 175.108 -0.385 RESID 58 (G): CA 47.091 47.091 46.201 0.890 RESID 58 (G): H 7.668 7.668 7.995 -0.327 RESID 59 (Q): N 116.202 116.202 117.126 -0.924 RESID 59 (Q): HA 4.259 4.259 4.290 -0.031 RESID 59 (Q): C 176.221 176.221 175.966 0.255 RESID 59 (Q): CA 55.967 55.967 54.395 1.572 RESID 59 (Q): CB 30.741 30.741 29.094 1.647 RESID 59 (Q): H 7.189 7.189 7.724 -0.535 RESID 60 (L): N 120.776 120.776 122.473 -1.697 RESID 60 (L): HA 4.185 4.185 4.212 -0.027 RESID 60 (L): C 177.372 177.372 176.701 0.671 RESID 60 (L): CA 56.061 56.061 55.703 0.358 RESID 60 (L): CB 43.696 43.696 42.515 1.181 RESID 60 (L): H 6.968 6.968 7.503 -0.535 RESID 61 (S): N 120.432 120.432 119.856 0.576 RESID 61 (S): HA 4.582 4.582 4.498 0.084 RESID 61 (S): C 173.500 173.500 174.292 -0.792 RESID 61 (S): CA 57.204 57.204 57.775 -0.571 RESID 61 (S): CB 63.980 63.980 63.346 0.634 RESID 61 (S): H 8.885 8.885 8.313 0.572 RESID 63 (A): HA 4.089 4.089 4.162 -0.073 RESID 63 (A): C 180.570 180.570 179.171 1.399 RESID 63 (A): CA 56.005 56.005 54.645 1.360 RESID 63 (A): CB 19.317 19.317 18.001 1.316 RESID 64 (Q): N 116.774 116.774 116.028 0.746 RESID 64 (Q): HA 4.122 4.122 4.286 -0.164 RESID 64 (Q): C 178.275 178.275 178.248 0.027 RESID 64 (Q): CA 58.622 58.622 57.663 0.959 RESID 64 (Q): CB 31.350 31.350 28.651 2.699 RESID 64 (Q): H 7.603 7.603 8.175 -0.572 RESID 65 (K): N 117.203 117.203 120.366 -3.163 RESID 65 (K): HA 4.129 4.129 4.213 -0.084 RESID 65 (K): C 178.449 178.449 178.848 -0.399 RESID 65 (K): CA 59.891 59.891 58.618 1.273 RESID 65 (K): CB 34.351 34.351 32.072 2.280 RESID 65 (K): H 7.810 7.810 7.885 -0.075 RESID 66 (A): N 122.218 122.218 122.393 -0.175 RESID 66 (A): HA 4.290 4.290 4.219 0.071 RESID 66 (A): C 176.135 176.135 176.687 -0.552 RESID 66 (A): CA 57.745 57.745 56.992 0.752 RESID 66 (A): CB 17.033 17.033 16.394 0.639 RESID 66 (A): H 7.469 7.469 8.399 -0.930 RESID 67 (P): HA 4.142 4.142 4.322 -0.180 RESID 67 (P): C 179.591 179.591 178.686 0.905 RESID 67 (P): CA 66.960 66.960 65.625 1.335 RESID 67 (P): CB 32.014 32.014 31.426 0.588 RESID 68 (Y): N 117.140 117.140 120.464 -3.324 RESID 68 (Y): HA 3.940 3.940 4.011 -0.071 RESID 68 (Y): C 177.733 177.733 177.742 -0.009 RESID 68 (Y): CA 63.505 63.505 62.101 1.404 RESID 68 (Y): CB 38.503 38.503 38.356 0.147 RESID 68 (Y): H 7.268 7.268 8.464 -1.196 RESID 69 (E): N 120.747 120.747 118.238 2.509 RESID 69 (E): HA 4.253 4.253 4.077 0.176 RESID 69 (E): C 179.805 179.805 179.199 0.606 RESID 69 (E): CA 60.145 60.145 59.238 0.907 RESID 69 (E): CB 29.808 29.808 29.264 0.544 RESID 69 (E): H 8.048 8.048 8.576 -0.528 RESID 70 (K): N 120.938 120.938 119.509 1.429 RESID 70 (K): HA 4.020 4.020 4.003 0.017 RESID 70 (K): C 178.740 178.740 179.218 -0.478 RESID 70 (K): CA 60.202 60.202 59.617 0.585 RESID 70 (K): CB 32.419 32.419 32.186 0.233 RESID 70 (K): H 8.301 8.301 8.212 0.089 RESID 71 (K): N 118.427 118.427 118.505 -0.078 RESID 71 (K): HA 3.528 3.528 4.105 -0.577 RESID 71 (K): C 179.280 179.280 178.854 0.426 RESID 71 (K): CA 61.146 61.146 58.893 2.253 RESID 71 (K): CB 32.196 32.196 32.183 0.013 RESID 71 (K): H 7.234 7.234 8.344 -1.110 RESID 72 (A): N 122.126 122.126 122.850 -0.724 RESID 72 (A): HA 4.357 4.357 3.871 0.486 RESID 72 (A): C 180.468 180.468 179.706 0.762 RESID 72 (A): CA 56.457 56.457 55.340 1.117 RESID 72 (A): CB 19.562 19.562 17.867 1.695 RESID 72 (A): H 7.890 7.890 7.978 -0.088 RESID 73 (Q): N 121.659 121.659 119.009 2.650 RESID 73 (Q): HA 4.029 4.029 4.036 -0.007 RESID 73 (Q): C 179.576 179.576 178.231 1.345 RESID 73 (Q): CA 60.427 60.427 58.790 1.637 RESID 73 (Q): CB 28.732 28.732 28.720 0.012 RESID 73 (Q): H 8.353 8.353 8.185 0.168 RESID 74 (L): N 119.752 119.752 121.090 -1.338 RESID 74 (L): HA 4.046 4.046 3.891 0.155 RESID 74 (L): C 180.424 180.424 179.366 1.058 RESID 74 (L): CA 58.675 58.675 58.620 0.055 RESID 74 (L): CB 42.376 42.376 41.612 0.764 RESID 74 (L): H 8.160 8.160 8.263 -0.103 RESID 75 (D): N 122.159 122.159 118.938 3.221 RESID 75 (D): HA 4.988 4.988 4.379 0.609 RESID 75 (D): C 178.046 178.046 178.724 -0.678 RESID 75 (D): CA 58.191 58.191 57.575 0.616 RESID 75 (D): CB 42.958 42.958 40.239 2.719 RESID 75 (D): H 8.361 8.361 8.617 -0.256 RESID 76 (K): N 119.861 119.861 121.033 -1.172 RESID 76 (K): HA 3.988 3.988 4.095 -0.107 RESID 76 (K): C 179.668 179.668 179.137 0.531 RESID 76 (K): CA 60.984 60.984 59.202 1.782 RESID 76 (K): CB 33.124 33.124 32.356 0.768 RESID 76 (K): H 7.940 7.940 7.704 0.236 RESID 77 (V): N 121.485 121.485 119.070 2.415 RESID 77 (V): HA 3.687 3.687 3.607 0.080 RESID 77 (V): C 178.070 178.070 177.758 0.312 RESID 77 (V): CA 67.359 67.359 67.284 0.075 RESID 77 (V): CB 32.645 32.645 31.808 0.837 RESID 77 (V): H 7.401 7.401 8.375 -0.974 RESID 78 (R): N 121.960 121.960 119.899 2.061 RESID 78 (R): HA 4.010 4.010 3.942 0.068 RESID 78 (R): C 179.144 179.144 178.809 0.335 RESID 78 (R): CA 60.598 60.598 59.857 0.741 RESID 78 (R): CB 28.352 28.352 30.028 -1.676 RESID 78 (R): H 7.813 7.813 8.113 -0.300 RESID 79 (Y): N 120.411 120.411 121.060 -0.649 RESID 79 (Y): HA 3.878 3.878 4.539 -0.661 RESID 79 (Y): C 176.080 176.080 177.740 -1.660 RESID 79 (Y): CA 63.669 63.669 59.363 4.306 RESID 79 (Y): CB 39.758 39.758 38.230 1.528 RESID 79 (Y): H 8.608 8.608 8.649 -0.041 RESID 80 (S): N 113.726 113.726 114.087 -0.361 RESID 80 (S): HA 3.880 3.880 3.735 0.145 RESID 80 (S): C 176.794 176.794 176.928 -0.134 RESID 80 (S): CA 62.969 62.969 62.030 0.939 RESID 80 (S): CB 63.605 63.605 62.906 0.699 RESID 80 (S): H 8.234 8.234 8.043 0.191 RESID 81 (K): N 121.920 121.920 120.318 1.602 RESID 81 (K): HA 4.029 4.029 4.239 -0.210 RESID 81 (K): C 179.342 179.342 179.280 0.062 RESID 81 (K): CA 60.138 60.138 59.185 0.953 RESID 81 (K): CB 33.238 33.238 32.169 1.069 RESID 81 (K): H 7.958 7.958 8.196 -0.238 RESID 82 (E): N 119.515 119.515 120.036 -0.521 RESID 82 (E): HA 3.945 3.945 4.050 -0.105 RESID 82 (E): C 180.689 180.689 179.048 1.641 RESID 82 (E): CA 60.920 60.920 59.481 1.439 RESID 82 (E): CB 30.885 30.885 29.568 1.317 RESID 82 (E): H 8.310 8.310 7.896 0.414 RESID 83 (I): N 121.362 121.362 120.005 1.357 RESID 83 (I): HA 3.889 3.889 3.663 0.226 RESID 83 (I): C 177.207 177.207 177.642 -0.435 RESID 83 (I): CA 62.754 62.754 63.688 -0.934 RESID 83 (I): CB 37.651 37.651 37.798 -0.147 RESID 83 (I): H 8.887 8.887 8.024 0.863 RESID 84 (E): N 122.327 122.327 120.363 1.964 RESID 84 (E): HA 4.028 4.028 3.865 0.163 RESID 84 (E): C 179.047 179.047 179.083 -0.036 RESID 84 (E): CA 60.045 60.045 60.175 -0.130 RESID 84 (E): CB 30.099 30.099 29.352 0.747 RESID 84 (E): H 7.289 7.289 8.153 -0.864 RESID 85 (E): N 118.046 118.046 119.082 -1.036 RESID 85 (E): HA 3.966 3.966 4.071 -0.105 RESID 85 (E): C 178.614 178.614 179.341 -0.727 RESID 85 (E): CA 59.997 59.997 59.120 0.878 RESID 85 (E): CB 30.453 30.453 29.395 1.058 RESID 85 (E): H 7.545 7.545 8.129 -0.584 RESID 86 (Y): N 121.050 121.050 119.241 1.809 RESID 86 (Y): HA 4.094 4.094 4.217 -0.123 RESID 86 (Y): C 177.815 177.815 177.127 0.688 RESID 86 (Y): CA 62.072 62.072 61.983 0.089 RESID 86 (Y): CB 39.954 39.954 38.342 1.612 RESID 86 (Y): H 8.277 8.277 8.290 -0.013 RESID 87 (R): N 118.353 118.353 117.589 0.764 RESID 87 (R): HA 3.877 3.877 3.937 -0.060 RESID 87 (R): C 178.067 178.067 179.202 -1.135 RESID 87 (R): CA 59.513 59.513 58.833 0.680 RESID 87 (R): CB 31.053 31.053 30.362 0.691 RESID 87 (R): H 8.249 8.249 8.303 -0.054 RESID 88 (K): N 118.205 118.205 118.215 -0.010 RESID 88 (K): HA 3.982 3.982 4.098 -0.116 RESID 88 (K): C 178.050 178.050 178.028 0.022 RESID 88 (K): CA 59.265 59.265 58.575 0.690 RESID 88 (K): CB 33.499 33.499 32.540 0.959 RESID 88 (K): H 7.465 7.465 7.845 -0.380 RESID 89 (K): N 118.341 118.341 113.864 4.477 RESID 89 (K): HA 4.084 4.084 4.450 -0.366 RESID 89 (K): C 176.691 176.691 176.110 0.581 RESID 89 (K): CA 58.188 58.188 55.773 2.415 RESID 89 (K): CB 33.809 33.809 31.997 1.812 RESID 89 (K): H 7.580 7.580 7.749 -0.169 RESID 90 (N): N 117.604 117.604 118.692 -1.088 RESID 90 (N): HA 4.563 4.563 4.845 -0.282 RESID 90 (N): C 174.419 174.419 174.210 0.209 RESID 90 (N): CA 54.433 54.433 53.236 1.197 RESID 90 (N): CB 40.182 40.182 39.431 0.751 RESID 90 (N): H 7.741 7.741 7.760 -0.019 RESID 91 (Q): N 111.990 111.990 118.914 -6.924 RESID 91 (Q): HA 4.213 4.213 4.538 -0.325 RESID 91 (Q): C 174.970 174.970 175.664 -0.694 RESID 91 (Q): CA 57.011 57.011 54.905 2.106 RESID 91 (Q): CB 30.358 30.358 29.883 0.475 RESID 91 (Q): H 7.925 7.925 7.809 0.116 N HA C CA CB H RESID 15 (L): 1.464 0.205 1.263 0.400 1.701 0.262 RESID 16 (A): 4.238 -1.135 -0.389 0.840 -1.623 -0.185 RESID 17 (P): ----- -0.109 0.674 1.525 0.931 ----- RESID 18 (K): 2.847 -0.238 1.483 0.966 0.814 0.580 RESID 19 (R): -1.144 -1.152 1.058 2.193 0.405 -0.018 RESID 20 (A): 0.755 -0.426 0.999 1.050 -0.805 -0.866 RESID 21 (L): 4.798 0.172 0.659 0.259 1.417 0.821 RESID 22 (S): 2.500 -0.452 -1.118 0.964 0.782 -0.272 RESID 23 (A): -1.390 -0.125 -0.593 1.727 0.993 -0.013 RESID 24 (Y): -3.078 -1.851 -2.286 -0.331 1.458 0.497 RESID 25 (M): -1.415 -0.370 1.897 0.670 0.820 -0.268 RESID 26 (F): -0.292 -0.042 0.080 2.683 2.244 -0.149 RESID 27 (Y): 4.317 -0.616 -1.085 0.824 1.061 -0.792 RESID 28 (V): -0.924 -0.555 -0.572 -0.209 1.079 0.157 RESID 29 (K): -4.740 -0.182 -0.298 0.548 1.608 -1.693 RESID 30 (D): -4.378 0.055 0.157 -0.157 1.464 -1.411 RESID 31 (K): 2.124 -0.022 -0.337 -1.154 0.333 1.147 RESID 32 (R): -1.230 -0.414 -1.725 1.610 0.477 0.336 RESID 33 (L): -4.734 -0.001 -0.157 0.516 0.872 -1.614 RESID 34 (E): -0.878 -0.144 -0.304 0.721 1.972 -0.800 RESID 35 (I): -1.074 -0.022 -0.864 0.378 0.945 0.034 RESID 36 (I): -2.884 -0.362 -0.477 0.531 0.946 -0.228 RESID 37 (K): -0.678 -0.177 -0.185 1.105 0.862 -0.482 RESID 38 (E): 0.336 -0.176 -0.145 1.337 1.188 -0.600 RESID 39 (K): -0.769 -0.056 -1.806 1.319 0.358 0.435 RESID 40 (P): ----- -0.010 1.819 1.472 0.769 ----- RESID 41 (E): -0.943 -0.085 0.776 0.896 -0.817 1.067 RESID 42 (L): 1.379 -0.495 0.262 2.318 0.165 0.688 RESID 43 (A): -2.054 -0.248 0.985 1.850 1.083 0.225 RESID 44 (K): -3.166 -0.124 0.146 1.283 1.319 -0.313 RESID 45 (D): 0.989 -0.198 -1.299 -0.387 1.217 -0.329 RESID 46 (V): -0.497 0.086 1.597 -0.704 0.695 -0.336 RESID 47 (A): 3.641 0.157 0.994 0.737 1.006 0.358 RESID 48 (Q): 1.298 -0.070 0.297 1.147 1.268 0.244 RESID 49 (V): 2.134 -0.158 -0.473 2.277 1.405 0.028 RESID 50 (G): -2.884 ----- 0.857 1.032 ----- -0.340 RESID 51 (K): 0.871 -0.047 0.097 1.519 1.670 -0.218 RESID 52 (L): -0.187 0.014 1.880 0.934 1.390 0.201 RESID 53 (I): 1.552 -0.263 -0.806 4.551 2.828 0.359 RESID 54 (G): -0.362 ----- 1.250 1.410 ----- -0.375 RESID 55 (E): -0.429 0.066 0.049 0.606 1.095 -0.094 RESID 56 (A): 0.886 0.029 2.652 1.222 1.361 -0.372 RESID 57 (W): 1.055 -0.198 -0.532 1.694 2.308 0.782 RESID 58 (G): -4.274 ----- -0.385 0.890 ----- -0.327 RESID 59 (Q): -0.924 -0.031 0.255 1.572 1.647 -0.535 RESID 60 (L): -1.697 -0.027 0.671 0.358 1.181 -0.535 RESID 61 (S): 0.576 0.084 -0.792 -0.571 0.634 0.572 RESID 63 (A): ----- -0.073 1.399 1.360 1.316 ----- RESID 64 (Q): 0.746 -0.164 0.027 0.959 2.699 -0.572 RESID 65 (K): -3.163 -0.084 -0.399 1.273 2.280 -0.075 RESID 66 (A): -0.175 0.071 -0.552 0.752 0.639 -0.930 RESID 67 (P): ----- -0.180 0.905 1.335 0.588 ----- RESID 68 (Y): -3.324 -0.071 -0.009 1.404 0.147 -1.196 RESID 69 (E): 2.509 0.176 0.606 0.907 0.544 -0.528 RESID 70 (K): 1.429 0.017 -0.478 0.585 0.233 0.089 RESID 71 (K): -0.078 -0.577 0.426 2.253 0.013 -1.110 RESID 72 (A): -0.724 0.486 0.762 1.117 1.695 -0.088 RESID 73 (Q): 2.650 -0.007 1.345 1.637 0.012 0.168 RESID 74 (L): -1.338 0.155 1.058 0.055 0.764 -0.103 RESID 75 (D): 3.221 0.609 -0.678 0.616 2.719 -0.256 RESID 76 (K): -1.172 -0.107 0.531 1.782 0.768 0.236 RESID 77 (V): 2.415 0.080 0.312 0.075 0.837 -0.974 RESID 78 (R): 2.061 0.068 0.335 0.741 -1.676 -0.300 RESID 79 (Y): -0.649 -0.661 -1.660 4.306 1.528 -0.041 RESID 80 (S): -0.361 0.145 -0.134 0.939 0.699 0.191 RESID 81 (K): 1.602 -0.210 0.062 0.953 1.069 -0.238 RESID 82 (E): -0.521 -0.105 1.641 1.439 1.317 0.414 RESID 83 (I): 1.357 0.226 -0.435 -0.934 -0.147 0.863 RESID 84 (E): 1.964 0.163 -0.036 -0.130 0.747 -0.864 RESID 85 (E): -1.036 -0.105 -0.727 0.878 1.058 -0.584 RESID 86 (Y): 1.809 -0.123 0.688 0.089 1.612 -0.013 RESID 87 (R): 0.764 -0.060 -1.135 0.680 0.691 -0.054 RESID 88 (K): -0.010 -0.116 0.022 0.690 0.959 -0.380 RESID 89 (K): 4.477 -0.366 0.581 2.415 1.812 -0.169 RESID 90 (N): -1.088 -0.282 0.209 1.197 0.751 -0.019 RESID 91 (Q): -6.924 -0.325 -0.694 2.106 0.475 0.116 DATA CS_STAT_INFO N RMS: 2.333 ppm Count: 72 Average Difference: 0.039 +/- 2.349 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 79 Average Difference: 0.116 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 0.950 ppm Count: 77 Average Difference: -0.129 +/- 0.947 ppm DATA CS_STAT_INFO CA RMS: 1.398 ppm Count: 77 Average Difference: -1.028 +/- 0.953 ppm DATA CS_STAT_INFO CB RMS: 1.266 ppm Count: 74 Average Difference: -0.969 +/- 0.820 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 72 Average Difference: 0.150 +/- 0.578 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.322 4.322 4.387 -0.065 RESID 14 (P): C 176.783 176.783 176.896 -0.113 RESID 14 (P): CA 64.643 64.643 64.113 0.530 RESID 14 (P): CB 33.114 33.114 31.910 1.204 RESID 15 (L): N 120.158 120.158 114.735 5.423 RESID 15 (L): HA 4.238 4.238 4.524 -0.286 RESID 15 (L): C 176.361 176.361 176.785 -0.424 RESID 15 (L): CA 55.395 55.395 54.362 1.033 RESID 15 (L): CB 42.619 42.619 41.403 1.216 RESID 15 (L): H 8.189 8.189 7.357 0.832 RESID 16 (A): N 124.269 124.269 122.787 1.482 RESID 16 (A): HA 3.496 3.496 4.644 -1.148 RESID 16 (A): C 175.124 175.124 175.689 -0.565 RESID 16 (A): CA 51.457 51.457 50.282 1.175 RESID 16 (A): CB 18.105 18.105 18.883 -0.778 RESID 16 (A): H 7.500 7.500 7.350 0.150 RESID 17 (P): HA 4.157 4.157 4.416 -0.259 RESID 17 (P): C 176.396 176.396 175.830 0.566 RESID 17 (P): CA 63.588 63.588 62.717 0.871 RESID 17 (P): CB 32.850 32.850 32.044 0.806 RESID 18 (K): N 124.070 124.070 123.156 0.914 RESID 18 (K): HA 4.147 4.147 4.497 -0.350 RESID 18 (K): C 177.543 177.543 175.656 1.887 RESID 18 (K): CA 57.081 57.081 56.069 1.012 RESID 18 (K): CB 33.573 33.573 33.734 -0.161 RESID 18 (K): H 8.886 8.886 8.370 0.516 RESID 19 (R): N 122.242 122.242 121.820 0.422 RESID 19 (R): HA 3.437 3.437 4.374 -0.937 RESID 19 (R): C 175.409 175.409 174.483 0.926 RESID 19 (R): CA 57.545 57.545 55.376 2.169 RESID 19 (R): CB 31.149 31.149 30.236 0.913 RESID 19 (R): H 8.286 8.286 8.302 -0.016 RESID 20 (A): N 123.176 123.176 124.248 -1.072 RESID 20 (A): HA 4.139 4.139 4.283 -0.144 RESID 20 (A): C 177.843 177.843 177.422 0.421 RESID 20 (A): CA 52.391 52.391 52.224 0.167 RESID 20 (A): CB 19.397 19.397 19.177 0.220 RESID 20 (A): H 7.348 7.348 8.365 -1.017 RESID 21 (L): N 125.680 125.680 123.843 1.837 RESID 21 (L): HA 4.194 4.194 4.048 0.146 RESID 21 (L): C 177.091 177.091 177.246 -0.155 RESID 21 (L): CA 55.472 55.472 55.185 0.287 RESID 21 (L): CB 43.931 43.931 42.545 1.386 RESID 21 (L): H 9.055 9.055 8.281 0.774 RESID 22 (S): N 116.686 116.686 114.521 2.165 RESID 22 (S): HA 4.427 4.427 4.528 -0.101 RESID 22 (S): C 174.241 174.241 175.850 -1.609 RESID 22 (S): CA 57.564 57.564 58.403 -0.839 RESID 22 (S): CB 66.568 66.568 64.136 2.432 RESID 22 (S): H 7.549 7.549 8.042 -0.493 RESID 23 (A): N 123.382 123.382 126.507 -3.125 RESID 23 (A): HA 4.163 4.163 4.005 0.158 RESID 23 (A): C 178.863 178.863 179.474 -0.611 RESID 23 (A): CA 57.124 57.124 54.990 2.134 RESID 23 (A): CB 19.441 19.441 18.404 1.036 RESID 23 (A): H 9.035 9.035 8.845 0.190 RESID 24 (Y): N 115.979 115.979 118.971 -2.992 RESID 24 (Y): HA 2.590 2.590 4.331 -1.741 RESID 24 (Y): C 176.257 176.257 177.681 -1.424 RESID 24 (Y): CA 60.940 60.940 61.458 -0.518 RESID 24 (Y): CB 39.106 39.106 38.611 0.495 RESID 24 (Y): H 8.206 8.206 8.230 -0.024 RESID 25 (M): N 116.391 116.391 119.757 -3.366 RESID 25 (M): HA 3.643 3.643 4.206 -0.563 RESID 25 (M): C 180.177 180.177 177.535 2.642 RESID 25 (M): CA 59.161 59.161 58.351 0.810 RESID 25 (M): CB 32.748 32.748 32.468 0.280 RESID 25 (M): H 7.433 7.433 7.762 -0.329 RESID 26 (F): N 118.699 118.699 120.452 -1.753 RESID 26 (F): HA 4.063 4.063 4.062 0.001 RESID 26 (F): C 178.055 178.055 177.238 0.817 RESID 26 (F): CA 64.840 64.840 62.577 2.263 RESID 26 (F): CB 40.437 40.437 39.177 1.260 RESID 26 (F): H 7.982 7.982 9.059 -1.077 RESID 27 (Y): N 123.888 123.888 118.966 4.922 RESID 27 (Y): HA 3.576 3.576 4.220 -0.644 RESID 27 (Y): C 176.691 176.691 177.370 -0.679 RESID 27 (Y): CA 62.831 62.831 61.977 0.854 RESID 27 (Y): CB 39.238 39.238 38.354 0.884 RESID 27 (Y): H 7.843 7.843 7.969 -0.126 RESID 28 (V): N 119.501 119.501 119.277 0.224 RESID 28 (V): HA 2.912 2.912 3.351 -0.439 RESID 28 (V): C 177.067 177.067 177.689 -0.622 RESID 28 (V): CA 67.149 67.149 67.640 -0.491 RESID 28 (V): CB 32.599 32.599 31.456 1.143 RESID 28 (V): H 8.370 8.370 7.696 0.674 RESID 29 (K): N 114.512 114.512 118.624 -4.112 RESID 29 (K): HA 3.676 3.676 3.801 -0.125 RESID 29 (K): C 178.627 178.627 178.657 -0.030 RESID 29 (K): CA 60.349 60.349 59.628 0.721 RESID 29 (K): CB 33.278 33.278 31.590 1.688 RESID 29 (K): H 6.821 6.821 8.189 -1.368 RESID 30 (D): N 116.793 116.793 121.682 -4.889 RESID 30 (D): HA 4.466 4.466 4.298 0.168 RESID 30 (D): C 178.615 178.615 178.443 0.172 RESID 30 (D): CA 57.223 57.223 57.180 0.043 RESID 30 (D): CB 42.066 42.066 40.279 1.787 RESID 30 (D): H 6.875 6.875 8.037 -1.162 RESID 31 (K): N 122.423 122.423 120.844 1.579 RESID 31 (K): HA 3.813 3.813 3.993 -0.180 RESID 31 (K): C 178.443 178.443 179.078 -0.635 RESID 31 (K): CA 57.494 57.494 59.179 -1.685 RESID 31 (K): CB 32.539 32.539 32.220 0.319 RESID 31 (K): H 8.910 8.910 8.021 0.889 RESID 32 (R): N 117.823 117.823 119.397 -1.574 RESID 32 (R): HA 3.540 3.540 3.934 -0.394 RESID 32 (R): C 176.951 176.951 178.683 -1.732 RESID 32 (R): CA 61.259 61.259 59.594 1.665 RESID 32 (R): CB 30.668 30.668 30.136 0.532 RESID 32 (R): H 8.501 8.501 7.856 0.645 RESID 33 (L): N 114.878 114.878 119.372 -4.494 RESID 33 (L): HA 3.871 3.871 3.810 0.061 RESID 33 (L): C 179.180 179.180 179.025 0.155 RESID 33 (L): CA 58.377 58.377 57.972 0.404 RESID 33 (L): CB 42.429 42.429 41.647 0.782 RESID 33 (L): H 6.549 6.549 8.172 -1.623 RESID 34 (E): N 118.637 118.637 119.545 -0.908 RESID 34 (E): HA 3.866 3.866 3.991 -0.125 RESID 34 (E): C 178.988 178.988 179.295 -0.307 RESID 34 (E): CA 60.248 60.248 59.589 0.659 RESID 34 (E): CB 31.325 31.325 29.626 1.699 RESID 34 (E): H 7.135 7.135 7.942 -0.807 RESID 35 (I): N 119.142 119.142 120.103 -0.961 RESID 35 (I): HA 3.693 3.693 3.879 -0.186 RESID 35 (I): C 177.789 177.789 178.458 -0.669 RESID 35 (I): CA 65.753 65.753 65.004 0.749 RESID 35 (I): CB 38.940 38.940 37.804 1.136 RESID 35 (I): H 8.076 8.076 8.236 -0.160 RESID 36 (I): N 116.296 116.296 119.164 -2.868 RESID 36 (I): HA 3.640 3.640 3.950 -0.310 RESID 36 (I): C 177.270 177.270 177.264 0.006 RESID 36 (I): CA 64.633 64.633 63.860 0.773 RESID 36 (I): CB 38.718 38.718 38.385 0.333 RESID 36 (I): H 7.754 7.754 7.919 -0.165 RESID 37 (K): N 119.626 119.626 118.683 0.943 RESID 37 (K): HA 3.922 3.922 4.090 -0.168 RESID 37 (K): C 178.129 178.129 177.760 0.369 RESID 37 (K): CA 59.996 59.996 58.582 1.414 RESID 37 (K): CB 33.487 33.487 32.590 0.897 RESID 37 (K): H 7.413 7.413 7.973 -0.560 RESID 38 (E): N 116.708 116.708 117.458 -0.750 RESID 38 (E): HA 4.060 4.060 4.297 -0.237 RESID 38 (E): C 177.004 177.004 176.813 0.191 RESID 38 (E): CA 59.070 59.070 57.205 1.865 RESID 38 (E): CB 31.665 31.665 30.772 0.893 RESID 38 (E): H 7.354 7.354 8.109 -0.755 RESID 39 (K): N 118.621 118.621 119.670 -1.049 RESID 39 (K): HA 4.690 4.690 4.723 -0.033 RESID 39 (K): C 172.792 172.792 174.499 -1.707 RESID 39 (K): CA 54.596 54.596 53.218 1.378 RESID 39 (K): CB 33.945 33.945 33.815 0.130 RESID 39 (K): H 8.176 8.176 7.611 0.565 RESID 40 (P): HA 4.429 4.429 4.286 0.143 RESID 40 (P): C 179.829 179.829 177.635 2.194 RESID 40 (P): CA 66.040 66.040 64.395 1.645 RESID 40 (P): CB 32.606 32.606 32.063 0.543 RESID 41 (E): N 119.150 119.150 119.302 -0.152 RESID 41 (E): HA 4.143 4.143 4.173 -0.030 RESID 41 (E): C 178.502 178.502 178.206 0.296 RESID 41 (E): CA 59.485 59.485 58.748 0.737 RESID 41 (E): CB 28.574 28.574 29.400 -0.826 RESID 41 (E): H 9.789 9.789 8.669 1.120 RESID 42 (L): N 121.443 121.443 119.857 1.586 RESID 42 (L): HA 4.185 4.185 4.424 -0.239 RESID 42 (L): C 177.815 177.815 178.178 -0.363 RESID 42 (L): CA 56.730 56.730 54.834 1.896 RESID 42 (L): CB 42.013 42.013 41.656 0.357 RESID 42 (L): H 8.312 8.312 7.605 0.707 RESID 43 (A): N 119.949 119.949 122.436 -2.487 RESID 43 (A): HA 3.746 3.746 3.942 -0.196 RESID 43 (A): C 178.635 178.635 177.836 0.799 RESID 43 (A): CA 56.164 56.164 54.588 1.576 RESID 43 (A): CB 19.670 19.670 18.491 1.179 RESID 43 (A): H 7.554 7.554 7.823 -0.269 RESID 44 (K): N 112.690 112.690 115.998 -3.308 RESID 44 (K): HA 4.232 4.232 4.350 -0.118 RESID 44 (K): C 175.949 175.949 175.509 0.440 RESID 44 (K): CA 56.987 56.987 55.345 1.642 RESID 44 (K): CB 33.345 33.345 31.811 1.534 RESID 44 (K): H 7.560 7.560 7.895 -0.335 RESID 45 (D): N 122.529 122.529 121.337 1.192 RESID 45 (D): HA 4.749 4.749 4.842 -0.093 RESID 45 (D): C 174.677 174.677 176.038 -1.361 RESID 45 (D): CA 53.030 53.030 52.291 0.739 RESID 45 (D): CB 41.549 41.549 41.221 0.328 RESID 45 (D): H 7.672 7.672 8.013 -0.341 RESID 46 (V): N 121.529 121.529 124.488 -2.959 RESID 46 (V): HA 3.639 3.639 3.585 0.054 RESID 46 (V): C 179.102 179.102 177.494 1.608 RESID 46 (V): CA 66.430 66.430 66.030 0.400 RESID 46 (V): CB 32.650 32.650 31.555 1.095 RESID 46 (V): H 7.808 7.808 8.565 -0.757 RESID 47 (A): N 123.933 123.933 121.186 2.747 RESID 47 (A): HA 4.112 4.112 3.977 0.135 RESID 47 (A): C 180.665 180.665 179.632 1.033 RESID 47 (A): CA 55.822 55.822 55.192 0.630 RESID 47 (A): CB 19.129 19.129 17.920 1.209 RESID 47 (A): H 8.505 8.505 8.318 0.187 RESID 48 (Q): N 120.047 120.047 118.927 1.120 RESID 48 (Q): HA 4.033 4.033 4.075 -0.042 RESID 48 (Q): C 178.486 178.486 178.176 0.310 RESID 48 (Q): CA 59.436 59.436 58.340 1.096 RESID 48 (Q): CB 29.436 29.436 28.399 1.037 RESID 48 (Q): H 7.852 7.852 8.076 -0.224 RESID 49 (V): N 119.185 119.185 116.688 2.497 RESID 49 (V): HA 3.424 3.424 3.546 -0.122 RESID 49 (V): C 177.519 177.519 177.937 -0.418 RESID 49 (V): CA 68.854 68.854 66.113 2.741 RESID 49 (V): CB 32.454 32.454 31.017 1.437 RESID 49 (V): H 7.984 7.984 7.947 0.037 RESID 50 (G): N 104.919 104.919 108.114 -3.195 RESID 50 (G): C 176.825 176.825 175.784 1.041 RESID 50 (G): CA 48.398 48.398 47.302 1.096 RESID 50 (G): H 8.020 8.020 8.370 -0.350 RESID 51 (K): N 123.422 123.422 122.865 0.557 RESID 51 (K): HA 4.032 4.032 4.062 -0.030 RESID 51 (K): C 179.332 179.332 179.082 0.250 RESID 51 (K): CA 60.246 60.246 58.946 1.300 RESID 51 (K): CB 33.626 33.626 32.172 1.454 RESID 51 (K): H 7.699 7.699 7.865 -0.166 RESID 52 (L): N 120.442 120.442 120.335 0.107 RESID 52 (L): HA 4.041 4.041 3.982 0.059 RESID 52 (L): C 180.984 180.984 178.908 2.076 RESID 52 (L): CA 58.855 58.855 58.022 0.833 RESID 52 (L): CB 43.046 43.046 41.629 1.417 RESID 52 (L): H 8.088 8.088 7.818 0.270 RESID 53 (I): N 121.249 121.249 119.112 2.137 RESID 53 (I): HA 3.557 3.557 3.802 -0.245 RESID 53 (I): C 177.945 177.945 178.563 -0.618 RESID 53 (I): CA 67.431 67.431 62.862 4.569 RESID 53 (I): CB 38.887 38.887 35.990 2.897 RESID 53 (I): H 8.475 8.475 8.122 0.353 RESID 54 (G): N 107.755 107.755 107.885 -0.130 RESID 54 (G): C 177.691 177.691 176.270 1.421 RESID 54 (G): CA 48.997 48.997 47.332 1.665 RESID 54 (G): H 8.130 8.130 8.388 -0.258 RESID 55 (E): N 122.138 122.138 122.533 -0.395 RESID 55 (E): HA 4.032 4.032 3.936 0.096 RESID 55 (E): C 179.146 179.146 178.971 0.175 RESID 55 (E): CA 59.958 59.958 59.428 0.530 RESID 55 (E): CB 30.551 30.551 29.684 0.867 RESID 55 (E): H 8.089 8.089 8.168 -0.079 RESID 56 (A): N 122.985 122.985 122.067 0.918 RESID 56 (A): HA 4.107 4.107 4.120 -0.013 RESID 56 (A): C 181.177 181.177 179.184 1.993 RESID 56 (A): CA 56.414 56.414 54.818 1.596 RESID 56 (A): CB 19.948 19.948 18.294 1.654 RESID 56 (A): H 7.947 7.947 8.011 -0.064 RESID 57 (W): N 120.485 120.485 120.870 -0.385 RESID 57 (W): HA 3.940 3.940 4.243 -0.303 RESID 57 (W): C 178.537 178.537 178.803 -0.266 RESID 57 (W): CA 60.633 60.633 60.064 0.569 RESID 57 (W): CB 31.681 31.681 29.783 1.898 RESID 57 (W): H 8.910 8.910 8.252 0.658 RESID 58 (G): N 102.004 102.004 106.951 -4.947 RESID 58 (G): C 174.723 174.723 174.917 -0.194 RESID 58 (G): CA 47.091 47.091 46.700 0.390 RESID 58 (G): H 7.668 7.668 8.503 -0.835 RESID 59 (Q): N 116.202 116.202 117.265 -1.063 RESID 59 (Q): HA 4.259 4.259 4.361 -0.102 RESID 59 (Q): C 176.221 176.221 175.875 0.346 RESID 59 (Q): CA 55.967 55.967 54.354 1.613 RESID 59 (Q): CB 30.741 30.741 28.891 1.850 RESID 59 (Q): H 7.189 7.189 7.858 -0.669 RESID 60 (L): N 120.776 120.776 123.896 -3.120 RESID 60 (L): HA 4.185 4.185 4.295 -0.110 RESID 60 (L): C 177.372 177.372 176.730 0.642 RESID 60 (L): CA 56.061 56.061 54.587 1.474 RESID 60 (L): CB 43.696 43.696 42.346 1.350 RESID 60 (L): H 6.968 6.968 7.272 -0.304 RESID 61 (S): N 120.432 120.432 121.705 -1.273 RESID 61 (S): HA 4.582 4.582 4.566 0.016 RESID 61 (S): C 173.500 173.500 174.026 -0.526 RESID 61 (S): CA 57.204 57.204 56.676 0.528 RESID 61 (S): CB 63.980 63.980 62.787 1.193 RESID 61 (S): H 8.885 8.885 8.319 0.566 RESID 63 (A): HA 4.089 4.089 4.115 -0.026 RESID 63 (A): C 180.570 180.570 179.162 1.408 RESID 63 (A): CA 56.005 56.005 54.662 1.343 RESID 63 (A): CB 19.317 19.317 18.047 1.270 RESID 64 (Q): N 116.774 116.774 116.445 0.329 RESID 64 (Q): HA 4.122 4.122 4.260 -0.138 RESID 64 (Q): C 178.275 178.275 178.165 0.110 RESID 64 (Q): CA 58.622 58.622 58.063 0.559 RESID 64 (Q): CB 31.350 31.350 28.980 2.370 RESID 64 (Q): H 7.603 7.603 7.832 -0.229 RESID 65 (K): N 117.203 117.203 120.386 -3.183 RESID 65 (K): HA 4.129 4.129 4.140 -0.011 RESID 65 (K): C 178.449 178.449 178.811 -0.362 RESID 65 (K): CA 59.891 59.891 59.081 0.810 RESID 65 (K): CB 34.351 34.351 32.123 2.228 RESID 65 (K): H 7.810 7.810 7.471 0.339 RESID 66 (A): N 122.218 122.218 122.684 -0.466 RESID 66 (A): HA 4.290 4.290 4.183 0.107 RESID 66 (A): C 176.135 176.135 176.767 -0.632 RESID 66 (A): CA 57.745 57.745 56.839 0.906 RESID 66 (A): CB 17.033 17.033 16.465 0.568 RESID 66 (A): H 7.469 7.469 8.482 -1.013 RESID 67 (P): HA 4.142 4.142 4.298 -0.156 RESID 67 (P): C 179.591 179.591 178.637 0.954 RESID 67 (P): CA 66.960 66.960 65.573 1.387 RESID 67 (P): CB 32.014 32.014 31.425 0.589 RESID 68 (Y): N 117.140 117.140 120.629 -3.489 RESID 68 (Y): HA 3.940 3.940 4.006 -0.066 RESID 68 (Y): C 177.733 177.733 177.768 -0.035 RESID 68 (Y): CA 63.505 63.505 62.242 1.263 RESID 68 (Y): CB 38.503 38.503 38.586 -0.083 RESID 68 (Y): H 7.268 7.268 8.283 -1.015 RESID 69 (E): N 120.747 120.747 118.411 2.336 RESID 69 (E): HA 4.253 4.253 3.977 0.276 RESID 69 (E): C 179.805 179.805 178.762 1.043 RESID 69 (E): CA 60.145 60.145 59.629 0.516 RESID 69 (E): CB 29.808 29.808 29.589 0.219 RESID 69 (E): H 8.048 8.048 8.738 -0.690 RESID 70 (K): N 120.938 120.938 120.611 0.327 RESID 70 (K): HA 4.020 4.020 3.963 0.057 RESID 70 (K): C 178.740 178.740 178.907 -0.167 RESID 70 (K): CA 60.202 60.202 59.650 0.552 RESID 70 (K): CB 32.419 32.419 32.270 0.148 RESID 70 (K): H 8.301 8.301 8.064 0.237 RESID 71 (K): N 118.427 118.427 118.762 -0.335 RESID 71 (K): HA 3.528 3.528 3.923 -0.395 RESID 71 (K): C 179.280 179.280 178.959 0.321 RESID 71 (K): CA 61.146 61.146 59.291 1.855 RESID 71 (K): CB 32.196 32.196 31.908 0.288 RESID 71 (K): H 7.234 7.234 8.224 -0.990 RESID 72 (A): N 122.126 122.126 121.643 0.483 RESID 72 (A): HA 4.357 4.357 3.915 0.442 RESID 72 (A): C 180.468 180.468 179.850 0.618 RESID 72 (A): CA 56.457 56.457 55.097 1.360 RESID 72 (A): CB 19.562 19.562 17.816 1.746 RESID 72 (A): H 7.890 7.890 8.021 -0.131 RESID 73 (Q): N 121.659 121.659 119.110 2.549 RESID 73 (Q): HA 4.029 4.029 4.034 -0.005 RESID 73 (Q): C 179.576 179.576 178.319 1.257 RESID 73 (Q): CA 60.427 60.427 58.845 1.582 RESID 73 (Q): CB 28.732 28.732 28.688 0.044 RESID 73 (Q): H 8.353 8.353 8.089 0.264 RESID 74 (L): N 119.752 119.752 120.895 -1.143 RESID 74 (L): HA 4.046 4.046 3.894 0.152 RESID 74 (L): C 180.424 180.424 179.355 1.069 RESID 74 (L): CA 58.675 58.675 58.678 -0.003 RESID 74 (L): CB 42.376 42.376 41.575 0.800 RESID 74 (L): H 8.160 8.160 8.247 -0.087 RESID 75 (D): N 122.159 122.159 118.227 3.932 RESID 75 (D): HA 4.988 4.988 4.319 0.669 RESID 75 (D): C 178.046 178.046 178.410 -0.364 RESID 75 (D): CA 58.191 58.191 57.816 0.376 RESID 75 (D): CB 42.958 42.958 40.907 2.051 RESID 75 (D): H 8.361 8.361 8.534 -0.173 RESID 76 (K): N 119.861 119.861 121.288 -1.427 RESID 76 (K): HA 3.988 3.988 4.079 -0.091 RESID 76 (K): C 179.668 179.668 178.872 0.796 RESID 76 (K): CA 60.984 60.984 59.607 1.377 RESID 76 (K): CB 33.124 33.124 32.403 0.721 RESID 76 (K): H 7.940 7.940 7.773 0.167 RESID 77 (V): N 121.485 121.485 119.296 2.189 RESID 77 (V): HA 3.687 3.687 3.671 0.016 RESID 77 (V): C 178.070 178.070 177.650 0.420 RESID 77 (V): CA 67.359 67.359 65.433 1.927 RESID 77 (V): CB 32.645 32.645 31.801 0.844 RESID 77 (V): H 7.401 7.401 8.110 -0.709 RESID 78 (R): N 121.960 121.960 119.483 2.477 RESID 78 (R): HA 4.010 4.010 3.921 0.089 RESID 78 (R): C 179.144 179.144 178.682 0.462 RESID 78 (R): CA 60.598 60.598 60.279 0.319 RESID 78 (R): CB 28.352 28.352 30.117 -1.765 RESID 78 (R): H 7.813 7.813 8.233 -0.420 RESID 79 (Y): N 120.411 120.411 121.633 -1.222 RESID 79 (Y): HA 3.878 3.878 4.507 -0.629 RESID 79 (Y): C 176.080 176.080 177.755 -1.675 RESID 79 (Y): CA 63.669 63.669 59.226 4.443 RESID 79 (Y): CB 39.758 39.758 38.267 1.491 RESID 79 (Y): H 8.608 8.608 8.428 0.180 RESID 80 (S): N 113.726 113.726 114.374 -0.648 RESID 80 (S): HA 3.880 3.880 3.758 0.122 RESID 80 (S): C 176.794 176.794 176.964 -0.170 RESID 80 (S): CA 62.969 62.969 62.022 0.947 RESID 80 (S): CB 63.605 63.605 62.824 0.781 RESID 80 (S): H 8.234 8.234 8.238 -0.004 RESID 81 (K): N 121.920 121.920 120.732 1.188 RESID 81 (K): HA 4.029 4.029 3.997 0.032 RESID 81 (K): C 179.342 179.342 178.938 0.404 RESID 81 (K): CA 60.138 60.138 59.075 1.063 RESID 81 (K): CB 33.238 33.238 32.122 1.116 RESID 81 (K): H 7.958 7.958 7.944 0.014 RESID 82 (E): N 119.515 119.515 120.094 -0.579 RESID 82 (E): HA 3.945 3.945 4.083 -0.138 RESID 82 (E): C 180.689 180.689 179.239 1.450 RESID 82 (E): CA 60.920 60.920 59.619 1.301 RESID 82 (E): CB 30.885 30.885 29.529 1.356 RESID 82 (E): H 8.310 8.310 8.139 0.171 RESID 83 (I): N 121.362 121.362 119.969 1.393 RESID 83 (I): HA 3.889 3.889 3.694 0.195 RESID 83 (I): C 177.207 177.207 177.643 -0.436 RESID 83 (I): CA 62.754 62.754 63.867 -1.113 RESID 83 (I): CB 37.651 37.651 37.773 -0.122 RESID 83 (I): H 8.887 8.887 7.934 0.953 RESID 84 (E): N 122.327 122.327 119.891 2.436 RESID 84 (E): HA 4.028 4.028 3.903 0.125 RESID 84 (E): C 179.047 179.047 179.094 -0.047 RESID 84 (E): CA 60.045 60.045 60.000 0.045 RESID 84 (E): CB 30.099 30.099 29.191 0.908 RESID 84 (E): H 7.289 7.289 8.132 -0.843 RESID 85 (E): N 118.046 118.046 119.356 -1.310 RESID 85 (E): HA 3.966 3.966 4.032 -0.066 RESID 85 (E): C 178.614 178.614 179.156 -0.542 RESID 85 (E): CA 59.997 59.997 59.120 0.877 RESID 85 (E): CB 30.453 30.453 29.187 1.266 RESID 85 (E): H 7.545 7.545 8.232 -0.687 RESID 86 (Y): N 121.050 121.050 120.135 0.915 RESID 86 (Y): HA 4.094 4.094 4.263 -0.169 RESID 86 (Y): C 177.815 177.815 178.298 -0.483 RESID 86 (Y): CA 62.072 62.072 61.792 0.280 RESID 86 (Y): CB 39.954 39.954 38.386 1.568 RESID 86 (Y): H 8.277 8.277 8.287 -0.010 RESID 87 (R): N 118.353 118.353 118.291 0.062 RESID 87 (R): HA 3.877 3.877 4.063 -0.186 RESID 87 (R): C 178.067 178.067 178.657 -0.590 RESID 87 (R): CA 59.513 59.513 59.015 0.498 RESID 87 (R): CB 31.053 31.053 30.371 0.682 RESID 87 (R): H 8.249 8.249 8.394 -0.145 RESID 88 (K): N 118.205 118.205 118.709 -0.504 RESID 88 (K): HA 3.982 3.982 4.066 -0.084 RESID 88 (K): C 178.050 178.050 177.100 0.950 RESID 88 (K): CA 59.265 59.265 58.576 0.689 RESID 88 (K): CB 33.499 33.499 32.681 0.818 RESID 88 (K): H 7.465 7.465 7.986 -0.521 RESID 89 (K): N 118.341 118.341 114.577 3.764 RESID 89 (K): HA 4.084 4.084 4.457 -0.373 RESID 89 (K): C 176.691 176.691 175.877 0.814 RESID 89 (K): CA 58.188 58.188 55.766 2.422 RESID 89 (K): CB 33.809 33.809 31.830 1.979 RESID 89 (K): H 7.580 7.580 7.775 -0.195 RESID 90 (N): N 117.604 117.604 118.950 -1.346 RESID 90 (N): HA 4.563 4.563 4.837 -0.274 RESID 90 (N): C 174.419 174.419 175.523 -1.104 RESID 90 (N): CA 54.433 54.433 54.003 0.430 RESID 90 (N): CB 40.182 40.182 40.918 -0.736 RESID 90 (N): H 7.741 7.741 7.912 -0.172 RESID 91 (Q): N 111.990 111.990 120.961 -8.971 RESID 91 (Q): HA 4.213 4.213 4.512 -0.299 RESID 91 (Q): C 174.970 174.970 174.962 0.008 RESID 91 (Q): CA 57.011 57.011 55.601 1.410 RESID 91 (Q): CB 30.358 30.358 30.002 0.356 RESID 91 (Q): H 7.925 7.925 7.858 0.067 N HA C CA CB H RESID 15 (L): 5.423 -0.286 -0.424 1.033 1.216 0.832 RESID 16 (A): 1.482 -1.148 -0.565 1.175 -0.778 0.150 RESID 17 (P): ----- -0.259 0.566 0.871 0.806 ----- RESID 18 (K): 0.914 -0.350 1.887 1.012 -0.161 0.516 RESID 19 (R): 0.422 -0.937 0.926 2.169 0.913 -0.016 RESID 20 (A): -1.072 -0.144 0.421 0.167 0.220 -1.017 RESID 21 (L): 1.837 0.146 -0.155 0.287 1.386 0.774 RESID 22 (S): 2.165 -0.101 -1.609 -0.839 2.432 -0.493 RESID 23 (A): -3.125 0.158 -0.611 2.134 1.036 0.190 RESID 24 (Y): -2.992 -1.741 -1.424 -0.518 0.495 -0.024 RESID 25 (M): -3.366 -0.563 2.642 0.810 0.280 -0.329 RESID 26 (F): -1.753 0.001 0.817 2.263 1.260 -1.077 RESID 27 (Y): 4.922 -0.644 -0.679 0.854 0.884 -0.126 RESID 28 (V): 0.224 -0.439 -0.622 -0.491 1.143 0.674 RESID 29 (K): -4.112 -0.125 -0.030 0.721 1.688 -1.368 RESID 30 (D): -4.889 0.168 0.172 0.043 1.787 -1.162 RESID 31 (K): 1.579 -0.180 -0.635 -1.685 0.319 0.889 RESID 32 (R): -1.574 -0.394 -1.732 1.665 0.532 0.645 RESID 33 (L): -4.494 0.061 0.155 0.404 0.782 -1.623 RESID 34 (E): -0.908 -0.125 -0.307 0.659 1.699 -0.807 RESID 35 (I): -0.961 -0.186 -0.669 0.749 1.136 -0.160 RESID 36 (I): -2.868 -0.310 0.006 0.773 0.333 -0.165 RESID 37 (K): 0.943 -0.168 0.369 1.414 0.897 -0.560 RESID 38 (E): -0.750 -0.237 0.191 1.865 0.893 -0.755 RESID 39 (K): -1.049 -0.033 -1.707 1.378 0.130 0.565 RESID 40 (P): ----- 0.143 2.194 1.645 0.543 ----- RESID 41 (E): -0.152 -0.030 0.296 0.737 -0.826 1.120 RESID 42 (L): 1.586 -0.239 -0.363 1.896 0.357 0.707 RESID 43 (A): -2.487 -0.196 0.799 1.576 1.179 -0.269 RESID 44 (K): -3.308 -0.118 0.440 1.642 1.534 -0.335 RESID 45 (D): 1.192 -0.093 -1.361 0.739 0.328 -0.341 RESID 46 (V): -2.959 0.054 1.608 0.400 1.095 -0.757 RESID 47 (A): 2.747 0.135 1.033 0.630 1.209 0.187 RESID 48 (Q): 1.120 -0.042 0.310 1.096 1.037 -0.224 RESID 49 (V): 2.497 -0.122 -0.418 2.741 1.437 0.037 RESID 50 (G): -3.195 ----- 1.041 1.096 ----- -0.350 RESID 51 (K): 0.557 -0.030 0.250 1.300 1.454 -0.166 RESID 52 (L): 0.107 0.059 2.076 0.833 1.417 0.270 RESID 53 (I): 2.137 -0.245 -0.618 4.569 2.897 0.353 RESID 54 (G): -0.130 ----- 1.421 1.665 ----- -0.258 RESID 55 (E): -0.395 0.096 0.175 0.530 0.867 -0.079 RESID 56 (A): 0.918 -0.013 1.993 1.596 1.654 -0.064 RESID 57 (W): -0.385 -0.303 -0.266 0.569 1.898 0.658 RESID 58 (G): -4.947 ----- -0.194 0.390 ----- -0.835 RESID 59 (Q): -1.063 -0.102 0.346 1.613 1.850 -0.669 RESID 60 (L): -3.120 -0.110 0.642 1.474 1.350 -0.304 RESID 61 (S): -1.273 0.016 -0.526 0.528 1.193 0.566 RESID 63 (A): ----- -0.026 1.408 1.343 1.270 ----- RESID 64 (Q): 0.329 -0.138 0.110 0.559 2.370 -0.229 RESID 65 (K): -3.183 -0.011 -0.362 0.810 2.228 0.339 RESID 66 (A): -0.466 0.107 -0.632 0.906 0.568 -1.013 RESID 67 (P): ----- -0.156 0.954 1.387 0.589 ----- RESID 68 (Y): -3.489 -0.066 -0.035 1.263 -0.083 -1.015 RESID 69 (E): 2.336 0.276 1.043 0.516 0.219 -0.690 RESID 70 (K): 0.327 0.057 -0.167 0.552 0.148 0.237 RESID 71 (K): -0.335 -0.395 0.321 1.855 0.288 -0.990 RESID 72 (A): 0.483 0.442 0.618 1.360 1.746 -0.131 RESID 73 (Q): 2.549 -0.005 1.257 1.582 0.044 0.264 RESID 74 (L): -1.143 0.152 1.069 -0.003 0.800 -0.087 RESID 75 (D): 3.932 0.669 -0.364 0.376 2.051 -0.173 RESID 76 (K): -1.427 -0.091 0.796 1.377 0.721 0.167 RESID 77 (V): 2.189 0.016 0.420 1.927 0.844 -0.709 RESID 78 (R): 2.477 0.089 0.462 0.319 -1.765 -0.420 RESID 79 (Y): -1.222 -0.629 -1.675 4.443 1.491 0.180 RESID 80 (S): -0.648 0.122 -0.170 0.947 0.781 -0.004 RESID 81 (K): 1.188 0.032 0.404 1.063 1.116 0.014 RESID 82 (E): -0.579 -0.138 1.450 1.301 1.356 0.171 RESID 83 (I): 1.393 0.195 -0.436 -1.113 -0.122 0.953 RESID 84 (E): 2.436 0.125 -0.047 0.045 0.908 -0.843 RESID 85 (E): -1.310 -0.066 -0.542 0.877 1.266 -0.687 RESID 86 (Y): 0.915 -0.169 -0.483 0.280 1.568 -0.010 RESID 87 (R): 0.062 -0.186 -0.590 0.498 0.682 -0.145 RESID 88 (K): -0.504 -0.084 0.950 0.689 0.818 -0.521 RESID 89 (K): 3.764 -0.373 0.814 2.422 1.979 -0.195 RESID 90 (N): -1.346 -0.274 -1.104 0.430 -0.736 -0.172 RESID 91 (Q): -8.971 -0.299 0.008 1.410 0.356 0.067 DATA CS_STAT_INFO N RMS: 2.504 ppm Count: 72 Average Difference: 0.344 +/- 2.497 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 79 Average Difference: 0.109 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.942 ppm Count: 77 Average Difference: -0.172 +/- 0.932 ppm DATA CS_STAT_INFO CA RMS: 1.395 ppm Count: 77 Average Difference: -1.015 +/- 0.964 ppm DATA CS_STAT_INFO CB RMS: 1.218 ppm Count: 74 Average Difference: -0.926 +/- 0.797 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 72 Average Difference: 0.151 +/- 0.584 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.322 4.322 4.326 -0.004 RESID 14 (P): C 176.783 176.783 176.712 0.071 RESID 14 (P): CA 64.643 64.643 64.023 0.620 RESID 14 (P): CB 33.114 33.114 32.208 0.906 RESID 15 (L): N 120.158 120.158 117.360 2.798 RESID 15 (L): HA 4.238 4.238 4.029 0.209 RESID 15 (L): C 176.361 176.361 175.222 1.139 RESID 15 (L): CA 55.395 55.395 54.907 0.487 RESID 15 (L): CB 42.619 42.619 40.989 1.631 RESID 15 (L): H 8.189 8.189 8.143 0.046 RESID 16 (A): N 124.269 124.269 120.705 3.564 RESID 16 (A): HA 3.496 3.496 4.589 -1.093 RESID 16 (A): C 175.124 175.124 175.880 -0.756 RESID 16 (A): CA 51.457 51.457 50.702 0.755 RESID 16 (A): CB 18.105 18.105 19.579 -1.474 RESID 16 (A): H 7.500 7.500 7.767 -0.267 RESID 17 (P): HA 4.157 4.157 4.478 -0.321 RESID 17 (P): C 176.396 176.396 175.658 0.738 RESID 17 (P): CA 63.588 63.588 62.269 1.319 RESID 17 (P): CB 32.850 32.850 32.262 0.588 RESID 18 (K): N 124.070 124.070 122.301 1.769 RESID 18 (K): HA 4.147 4.147 4.288 -0.141 RESID 18 (K): C 177.543 177.543 176.377 1.166 RESID 18 (K): CA 57.081 57.081 56.740 0.341 RESID 18 (K): CB 33.573 33.573 32.452 1.121 RESID 18 (K): H 8.886 8.886 8.478 0.408 RESID 19 (R): N 122.242 122.242 122.533 -0.291 RESID 19 (R): HA 3.437 3.437 4.646 -1.209 RESID 19 (R): C 175.409 175.409 174.479 0.930 RESID 19 (R): CA 57.545 57.545 55.314 2.231 RESID 19 (R): CB 31.149 31.149 30.823 0.326 RESID 19 (R): H 8.286 8.286 8.496 -0.210 RESID 20 (A): N 123.176 123.176 122.498 0.678 RESID 20 (A): HA 4.139 4.139 4.621 -0.482 RESID 20 (A): C 177.843 177.843 176.043 1.800 RESID 20 (A): CA 52.391 52.391 51.493 0.898 RESID 20 (A): CB 19.397 19.397 20.053 -0.656 RESID 20 (A): H 7.348 7.348 8.182 -0.834 RESID 21 (L): N 125.680 125.680 121.237 4.443 RESID 21 (L): HA 4.194 4.194 4.260 -0.066 RESID 21 (L): C 177.091 177.091 177.371 -0.280 RESID 21 (L): CA 55.472 55.472 54.077 1.395 RESID 21 (L): CB 43.931 43.931 43.409 0.522 RESID 21 (L): H 9.055 9.055 8.226 0.829 RESID 22 (S): N 116.686 116.686 114.620 2.066 RESID 22 (S): HA 4.427 4.427 4.178 0.249 RESID 22 (S): C 174.241 174.241 175.668 -1.427 RESID 22 (S): CA 57.564 57.564 58.082 -0.518 RESID 22 (S): CB 66.568 66.568 64.282 2.286 RESID 22 (S): H 7.549 7.549 8.190 -0.641 RESID 23 (A): N 123.382 123.382 126.405 -3.023 RESID 23 (A): HA 4.163 4.163 3.850 0.313 RESID 23 (A): C 178.863 178.863 178.677 0.186 RESID 23 (A): CA 57.124 57.124 54.734 2.390 RESID 23 (A): CB 19.441 19.441 18.517 0.924 RESID 23 (A): H 9.035 9.035 9.050 -0.015 RESID 24 (Y): N 115.979 115.979 117.622 -1.643 RESID 24 (Y): HA 2.590 2.590 4.415 -1.825 RESID 24 (Y): C 176.257 176.257 176.728 -0.471 RESID 24 (Y): CA 60.940 60.940 60.464 0.476 RESID 24 (Y): CB 39.106 39.106 38.728 0.378 RESID 24 (Y): H 8.206 8.206 8.275 -0.069 RESID 25 (M): N 116.391 116.391 120.528 -4.137 RESID 25 (M): HA 3.643 3.643 4.116 -0.473 RESID 25 (M): C 180.177 180.177 177.434 2.743 RESID 25 (M): CA 59.161 59.161 58.507 0.654 RESID 25 (M): CB 32.748 32.748 32.633 0.115 RESID 25 (M): H 7.433 7.433 7.875 -0.442 RESID 26 (F): N 118.699 118.699 120.188 -1.489 RESID 26 (F): HA 4.063 4.063 3.983 0.080 RESID 26 (F): C 178.055 178.055 176.778 1.277 RESID 26 (F): CA 64.840 64.840 62.227 2.613 RESID 26 (F): CB 40.437 40.437 39.094 1.343 RESID 26 (F): H 7.982 7.982 8.454 -0.472 RESID 27 (Y): N 123.888 123.888 118.702 5.186 RESID 27 (Y): HA 3.576 3.576 4.141 -0.565 RESID 27 (Y): C 176.691 176.691 176.892 -0.201 RESID 27 (Y): CA 62.831 62.831 61.528 1.303 RESID 27 (Y): CB 39.238 39.238 37.899 1.339 RESID 27 (Y): H 7.843 7.843 7.797 0.046 RESID 28 (V): N 119.501 119.501 119.223 0.278 RESID 28 (V): HA 2.912 2.912 3.330 -0.418 RESID 28 (V): C 177.067 177.067 177.558 -0.491 RESID 28 (V): CA 67.149 67.149 66.323 0.826 RESID 28 (V): CB 32.599 32.599 31.396 1.203 RESID 28 (V): H 8.370 8.370 7.257 1.113 RESID 29 (K): N 114.512 114.512 119.186 -4.674 RESID 29 (K): HA 3.676 3.676 3.789 -0.113 RESID 29 (K): C 178.627 178.627 178.633 -0.006 RESID 29 (K): CA 60.349 60.349 59.684 0.665 RESID 29 (K): CB 33.278 33.278 31.558 1.720 RESID 29 (K): H 6.821 6.821 8.137 -1.316 RESID 30 (D): N 116.793 116.793 120.716 -3.923 RESID 30 (D): HA 4.466 4.466 4.170 0.296 RESID 30 (D): C 178.615 178.615 178.206 0.409 RESID 30 (D): CA 57.223 57.223 57.607 -0.384 RESID 30 (D): CB 42.066 42.066 40.252 1.814 RESID 30 (D): H 6.875 6.875 8.038 -1.163 RESID 31 (K): N 122.423 122.423 120.084 2.339 RESID 31 (K): HA 3.813 3.813 3.695 0.118 RESID 31 (K): C 178.443 178.443 178.686 -0.243 RESID 31 (K): CA 57.494 57.494 59.857 -2.363 RESID 31 (K): CB 32.539 32.539 32.278 0.261 RESID 31 (K): H 8.910 8.910 7.835 1.075 RESID 32 (R): N 117.823 117.823 119.511 -1.688 RESID 32 (R): HA 3.540 3.540 3.984 -0.444 RESID 32 (R): C 176.951 176.951 178.485 -1.534 RESID 32 (R): CA 61.259 61.259 59.379 1.880 RESID 32 (R): CB 30.668 30.668 29.943 0.725 RESID 32 (R): H 8.501 8.501 7.856 0.645 RESID 33 (L): N 114.878 114.878 119.938 -5.060 RESID 33 (L): HA 3.871 3.871 3.801 0.070 RESID 33 (L): C 179.180 179.180 179.390 -0.210 RESID 33 (L): CA 58.377 58.377 57.989 0.388 RESID 33 (L): CB 42.429 42.429 41.552 0.877 RESID 33 (L): H 6.549 6.549 8.361 -1.812 RESID 34 (E): N 118.637 118.637 119.156 -0.519 RESID 34 (E): HA 3.866 3.866 3.968 -0.102 RESID 34 (E): C 178.988 178.988 179.182 -0.194 RESID 34 (E): CA 60.248 60.248 59.387 0.861 RESID 34 (E): CB 31.325 31.325 29.345 1.980 RESID 34 (E): H 7.135 7.135 7.998 -0.863 RESID 35 (I): N 119.142 119.142 119.867 -0.725 RESID 35 (I): HA 3.693 3.693 3.802 -0.109 RESID 35 (I): C 177.789 177.789 178.872 -1.083 RESID 35 (I): CA 65.753 65.753 65.419 0.334 RESID 35 (I): CB 38.940 38.940 37.829 1.111 RESID 35 (I): H 8.076 8.076 8.050 0.026 RESID 36 (I): N 116.296 116.296 118.539 -2.243 RESID 36 (I): HA 3.640 3.640 3.966 -0.326 RESID 36 (I): C 177.270 177.270 177.729 -0.459 RESID 36 (I): CA 64.633 64.633 64.216 0.417 RESID 36 (I): CB 38.718 38.718 37.855 0.863 RESID 36 (I): H 7.754 7.754 8.047 -0.293 RESID 37 (K): N 119.626 119.626 120.587 -0.961 RESID 37 (K): HA 3.922 3.922 4.094 -0.172 RESID 37 (K): C 178.129 178.129 178.167 -0.038 RESID 37 (K): CA 59.996 59.996 58.978 1.018 RESID 37 (K): CB 33.487 33.487 32.663 0.824 RESID 37 (K): H 7.413 7.413 7.809 -0.396 RESID 38 (E): N 116.708 116.708 116.362 0.346 RESID 38 (E): HA 4.060 4.060 4.269 -0.209 RESID 38 (E): C 177.004 177.004 177.427 -0.423 RESID 38 (E): CA 59.070 59.070 57.871 1.199 RESID 38 (E): CB 31.665 31.665 30.442 1.223 RESID 38 (E): H 7.354 7.354 8.090 -0.736 RESID 39 (K): N 118.621 118.621 120.038 -1.417 RESID 39 (K): HA 4.690 4.690 4.788 -0.098 RESID 39 (K): C 172.792 172.792 175.086 -2.294 RESID 39 (K): CA 54.596 54.596 53.421 1.175 RESID 39 (K): CB 33.945 33.945 32.675 1.270 RESID 39 (K): H 8.176 8.176 7.798 0.378 RESID 40 (P): HA 4.429 4.429 4.440 -0.011 RESID 40 (P): C 179.829 179.829 178.419 1.410 RESID 40 (P): CA 66.040 66.040 64.617 1.423 RESID 40 (P): CB 32.606 32.606 31.741 0.865 RESID 41 (E): N 119.150 119.150 120.847 -1.697 RESID 41 (E): HA 4.143 4.143 4.152 -0.009 RESID 41 (E): C 178.502 178.502 177.834 0.668 RESID 41 (E): CA 59.485 59.485 59.051 0.434 RESID 41 (E): CB 28.574 28.574 29.270 -0.696 RESID 41 (E): H 9.789 9.789 8.805 0.984 RESID 42 (L): N 121.443 121.443 119.198 2.245 RESID 42 (L): HA 4.185 4.185 4.718 -0.533 RESID 42 (L): C 177.815 177.815 177.541 0.274 RESID 42 (L): CA 56.730 56.730 54.362 2.368 RESID 42 (L): CB 42.013 42.013 41.764 0.249 RESID 42 (L): H 8.312 8.312 7.665 0.647 RESID 43 (A): N 119.949 119.949 122.110 -2.161 RESID 43 (A): HA 3.746 3.746 4.056 -0.310 RESID 43 (A): C 178.635 178.635 177.974 0.661 RESID 43 (A): CA 56.164 56.164 54.341 1.823 RESID 43 (A): CB 19.670 19.670 18.581 1.089 RESID 43 (A): H 7.554 7.554 7.325 0.229 RESID 44 (K): N 112.690 112.690 116.287 -3.597 RESID 44 (K): HA 4.232 4.232 4.431 -0.199 RESID 44 (K): C 175.949 175.949 175.754 0.195 RESID 44 (K): CA 56.987 56.987 55.282 1.706 RESID 44 (K): CB 33.345 33.345 31.869 1.476 RESID 44 (K): H 7.560 7.560 7.854 -0.294 RESID 45 (D): N 122.529 122.529 122.200 0.329 RESID 45 (D): HA 4.749 4.749 4.905 -0.156 RESID 45 (D): C 174.677 174.677 176.081 -1.404 RESID 45 (D): CA 53.030 53.030 53.036 -0.006 RESID 45 (D): CB 41.549 41.549 40.188 1.361 RESID 45 (D): H 7.672 7.672 8.028 -0.356 RESID 46 (V): N 121.529 121.529 122.414 -0.885 RESID 46 (V): HA 3.639 3.639 3.540 0.099 RESID 46 (V): C 179.102 179.102 177.609 1.493 RESID 46 (V): CA 66.430 66.430 66.800 -0.370 RESID 46 (V): CB 32.650 32.650 31.741 0.909 RESID 46 (V): H 7.808 7.808 8.094 -0.286 RESID 47 (A): N 123.933 123.933 120.766 3.167 RESID 47 (A): HA 4.112 4.112 3.959 0.153 RESID 47 (A): C 180.665 180.665 179.551 1.114 RESID 47 (A): CA 55.822 55.822 55.185 0.637 RESID 47 (A): CB 19.129 19.129 18.132 0.997 RESID 47 (A): H 8.505 8.505 8.206 0.299 RESID 48 (Q): N 120.047 120.047 119.242 0.805 RESID 48 (Q): HA 4.033 4.033 4.025 0.008 RESID 48 (Q): C 178.486 178.486 178.209 0.277 RESID 48 (Q): CA 59.436 59.436 58.726 0.710 RESID 48 (Q): CB 29.436 29.436 28.271 1.165 RESID 48 (Q): H 7.852 7.852 7.642 0.210 RESID 49 (V): N 119.185 119.185 117.241 1.944 RESID 49 (V): HA 3.424 3.424 3.615 -0.191 RESID 49 (V): C 177.519 177.519 178.131 -0.612 RESID 49 (V): CA 68.854 68.854 65.685 3.169 RESID 49 (V): CB 32.454 32.454 30.358 2.096 RESID 49 (V): H 7.984 7.984 7.982 0.002 RESID 50 (G): N 104.919 104.919 108.253 -3.334 RESID 50 (G): C 176.825 176.825 175.901 0.924 RESID 50 (G): CA 48.398 48.398 47.411 0.987 RESID 50 (G): H 8.020 8.020 8.372 -0.352 RESID 51 (K): N 123.422 123.422 122.828 0.594 RESID 51 (K): HA 4.032 4.032 4.086 -0.054 RESID 51 (K): C 179.332 179.332 179.146 0.186 RESID 51 (K): CA 60.246 60.246 59.030 1.216 RESID 51 (K): CB 33.626 33.626 32.136 1.490 RESID 51 (K): H 7.699 7.699 7.886 -0.187 RESID 52 (L): N 120.442 120.442 120.474 -0.032 RESID 52 (L): HA 4.041 4.041 3.956 0.085 RESID 52 (L): C 180.984 180.984 178.697 2.287 RESID 52 (L): CA 58.855 58.855 58.155 0.700 RESID 52 (L): CB 43.046 43.046 41.577 1.469 RESID 52 (L): H 8.088 8.088 7.858 0.230 RESID 53 (I): N 121.249 121.249 119.371 1.878 RESID 53 (I): HA 3.557 3.557 3.811 -0.254 RESID 53 (I): C 177.945 177.945 178.811 -0.866 RESID 53 (I): CA 67.431 67.431 62.979 4.452 RESID 53 (I): CB 38.887 38.887 36.032 2.855 RESID 53 (I): H 8.475 8.475 8.178 0.297 RESID 54 (G): N 107.755 107.755 107.847 -0.092 RESID 54 (G): C 177.691 177.691 176.342 1.349 RESID 54 (G): CA 48.997 48.997 47.498 1.498 RESID 54 (G): H 8.130 8.130 8.468 -0.338 RESID 55 (E): N 122.138 122.138 122.613 -0.475 RESID 55 (E): HA 4.032 4.032 3.978 0.054 RESID 55 (E): C 179.146 179.146 179.038 0.108 RESID 55 (E): CA 59.958 59.958 59.401 0.556 RESID 55 (E): CB 30.551 30.551 29.738 0.813 RESID 55 (E): H 8.089 8.089 8.245 -0.156 RESID 56 (A): N 122.985 122.985 122.004 0.981 RESID 56 (A): HA 4.107 4.107 4.405 -0.298 RESID 56 (A): C 181.177 181.177 179.762 1.415 RESID 56 (A): CA 56.414 56.414 54.919 1.495 RESID 56 (A): CB 19.948 19.948 18.559 1.389 RESID 56 (A): H 7.947 7.947 8.390 -0.443 RESID 57 (W): N 120.485 120.485 120.988 -0.503 RESID 57 (W): HA 3.940 3.940 4.499 -0.559 RESID 57 (W): C 178.537 178.537 178.533 0.004 RESID 57 (W): CA 60.633 60.633 59.551 1.081 RESID 57 (W): CB 31.681 31.681 29.555 2.126 RESID 57 (W): H 8.910 8.910 8.290 0.620 RESID 58 (G): N 102.004 102.004 106.081 -4.077 RESID 58 (G): C 174.723 174.723 176.267 -1.544 RESID 58 (G): CA 47.091 47.091 46.675 0.416 RESID 58 (G): H 7.668 7.668 8.211 -0.543 RESID 59 (Q): N 116.202 116.202 119.034 -2.832 RESID 59 (Q): HA 4.259 4.259 4.082 0.177 RESID 59 (Q): C 176.221 176.221 176.533 -0.312 RESID 59 (Q): CA 55.967 55.967 56.304 -0.337 RESID 59 (Q): CB 30.741 30.741 28.579 2.162 RESID 59 (Q): H 7.189 7.189 8.038 -0.849 RESID 60 (L): N 120.776 120.776 122.515 -1.739 RESID 60 (L): HA 4.185 4.185 4.121 0.064 RESID 60 (L): C 177.372 177.372 176.242 1.130 RESID 60 (L): CA 56.061 56.061 55.784 0.277 RESID 60 (L): CB 43.696 43.696 42.709 0.987 RESID 60 (L): H 6.968 6.968 7.459 -0.491 RESID 61 (S): N 120.432 120.432 120.395 0.037 RESID 61 (S): HA 4.582 4.582 4.545 0.037 RESID 61 (S): C 173.500 173.500 174.361 -0.861 RESID 61 (S): CA 57.204 57.204 58.365 -1.161 RESID 61 (S): CB 63.980 63.980 63.408 0.572 RESID 61 (S): H 8.885 8.885 8.320 0.565 RESID 63 (A): HA 4.089 4.089 4.132 -0.043 RESID 63 (A): C 180.570 180.570 178.931 1.639 RESID 63 (A): CA 56.005 56.005 54.676 1.329 RESID 63 (A): CB 19.317 19.317 18.179 1.138 RESID 64 (Q): N 116.774 116.774 116.968 -0.194 RESID 64 (Q): HA 4.122 4.122 4.158 -0.036 RESID 64 (Q): C 178.275 178.275 178.078 0.197 RESID 64 (Q): CA 58.622 58.622 57.819 0.803 RESID 64 (Q): CB 31.350 31.350 28.623 2.727 RESID 64 (Q): H 7.603 7.603 7.987 -0.384 RESID 65 (K): N 117.203 117.203 120.492 -3.289 RESID 65 (K): HA 4.129 4.129 4.130 -0.001 RESID 65 (K): C 178.449 178.449 178.766 -0.317 RESID 65 (K): CA 59.891 59.891 59.271 0.620 RESID 65 (K): CB 34.351 34.351 32.395 1.956 RESID 65 (K): H 7.810 7.810 7.917 -0.107 RESID 66 (A): N 122.218 122.218 122.461 -0.243 RESID 66 (A): HA 4.290 4.290 4.244 0.046 RESID 66 (A): C 176.135 176.135 176.641 -0.506 RESID 66 (A): CA 57.745 57.745 56.880 0.865 RESID 66 (A): CB 17.033 17.033 16.375 0.658 RESID 66 (A): H 7.469 7.469 8.202 -0.733 RESID 67 (P): HA 4.142 4.142 4.396 -0.254 RESID 67 (P): C 179.591 179.591 179.114 0.477 RESID 67 (P): CA 66.960 66.960 65.699 1.261 RESID 67 (P): CB 32.014 32.014 31.549 0.465 RESID 68 (Y): N 117.140 117.140 119.087 -1.947 RESID 68 (Y): HA 3.940 3.940 4.128 -0.188 RESID 68 (Y): C 177.733 177.733 178.434 -0.701 RESID 68 (Y): CA 63.505 63.505 61.346 2.159 RESID 68 (Y): CB 38.503 38.503 37.692 0.811 RESID 68 (Y): H 7.268 7.268 8.588 -1.320 RESID 69 (E): N 120.747 120.747 118.743 2.004 RESID 69 (E): HA 4.253 4.253 4.042 0.211 RESID 69 (E): C 179.805 179.805 179.215 0.590 RESID 69 (E): CA 60.145 60.145 59.606 0.539 RESID 69 (E): CB 29.808 29.808 29.373 0.435 RESID 69 (E): H 8.048 8.048 8.650 -0.602 RESID 70 (K): N 120.938 120.938 120.198 0.740 RESID 70 (K): HA 4.020 4.020 3.979 0.041 RESID 70 (K): C 178.740 178.740 179.173 -0.433 RESID 70 (K): CA 60.202 60.202 59.855 0.347 RESID 70 (K): CB 32.419 32.419 32.399 0.020 RESID 70 (K): H 8.301 8.301 8.184 0.117 RESID 71 (K): N 118.427 118.427 118.705 -0.278 RESID 71 (K): HA 3.528 3.528 4.030 -0.502 RESID 71 (K): C 179.280 179.280 178.915 0.365 RESID 71 (K): CA 61.146 61.146 59.130 2.017 RESID 71 (K): CB 32.196 32.196 32.113 0.083 RESID 71 (K): H 7.234 7.234 8.282 -1.048 RESID 72 (A): N 122.126 122.126 121.498 0.628 RESID 72 (A): HA 4.357 4.357 3.996 0.361 RESID 72 (A): C 180.468 180.468 179.992 0.476 RESID 72 (A): CA 56.457 56.457 55.164 1.293 RESID 72 (A): CB 19.562 19.562 18.105 1.457 RESID 72 (A): H 7.890 7.890 8.151 -0.261 RESID 73 (Q): N 121.659 121.659 119.233 2.426 RESID 73 (Q): HA 4.029 4.029 4.080 -0.051 RESID 73 (Q): C 179.576 179.576 178.223 1.353 RESID 73 (Q): CA 60.427 60.427 58.211 2.216 RESID 73 (Q): CB 28.732 28.732 28.243 0.489 RESID 73 (Q): H 8.353 8.353 7.960 0.393 RESID 74 (L): N 119.752 119.752 120.517 -0.765 RESID 74 (L): HA 4.046 4.046 3.860 0.186 RESID 74 (L): C 180.424 180.424 179.239 1.185 RESID 74 (L): CA 58.675 58.675 58.716 -0.041 RESID 74 (L): CB 42.376 42.376 41.581 0.795 RESID 74 (L): H 8.160 8.160 8.270 -0.110 RESID 75 (D): N 122.159 122.159 118.672 3.487 RESID 75 (D): HA 4.988 4.988 4.372 0.616 RESID 75 (D): C 178.046 178.046 178.937 -0.891 RESID 75 (D): CA 58.191 58.191 57.501 0.691 RESID 75 (D): CB 42.958 42.958 40.210 2.748 RESID 75 (D): H 8.361 8.361 8.569 -0.208 RESID 76 (K): N 119.861 119.861 121.330 -1.469 RESID 76 (K): HA 3.988 3.988 4.151 -0.163 RESID 76 (K): C 179.668 179.668 178.791 0.877 RESID 76 (K): CA 60.984 60.984 59.465 1.519 RESID 76 (K): CB 33.124 33.124 32.455 0.669 RESID 76 (K): H 7.940 7.940 7.722 0.218 RESID 77 (V): N 121.485 121.485 119.206 2.279 RESID 77 (V): HA 3.687 3.687 3.652 0.035 RESID 77 (V): C 178.070 178.070 177.690 0.380 RESID 77 (V): CA 67.359 67.359 67.409 -0.050 RESID 77 (V): CB 32.645 32.645 31.531 1.114 RESID 77 (V): H 7.401 7.401 8.161 -0.760 RESID 78 (R): N 121.960 121.960 119.778 2.182 RESID 78 (R): HA 4.010 4.010 3.963 0.047 RESID 78 (R): C 179.144 179.144 178.547 0.597 RESID 78 (R): CA 60.598 60.598 59.478 1.120 RESID 78 (R): CB 28.352 28.352 29.542 -1.190 RESID 78 (R): H 7.813 7.813 8.277 -0.464 RESID 79 (Y): N 120.411 120.411 121.620 -1.209 RESID 79 (Y): HA 3.878 3.878 4.237 -0.359 RESID 79 (Y): C 176.080 176.080 177.384 -1.304 RESID 79 (Y): CA 63.669 63.669 59.318 4.351 RESID 79 (Y): CB 39.758 39.758 38.189 1.569 RESID 79 (Y): H 8.608 8.608 8.229 0.379 RESID 80 (S): N 113.726 113.726 114.575 -0.849 RESID 80 (S): HA 3.880 3.880 3.638 0.242 RESID 80 (S): C 176.794 176.794 176.608 0.186 RESID 80 (S): CA 62.969 62.969 62.323 0.646 RESID 80 (S): CB 63.605 63.605 62.902 0.703 RESID 80 (S): H 8.234 8.234 8.125 0.109 RESID 81 (K): N 121.920 121.920 121.219 0.701 RESID 81 (K): HA 4.029 4.029 4.236 -0.207 RESID 81 (K): C 179.342 179.342 178.714 0.628 RESID 81 (K): CA 60.138 60.138 58.728 1.410 RESID 81 (K): CB 33.238 33.238 32.122 1.116 RESID 81 (K): H 7.958 7.958 7.923 0.035 RESID 82 (E): N 119.515 119.515 119.454 0.061 RESID 82 (E): HA 3.945 3.945 4.057 -0.112 RESID 82 (E): C 180.689 180.689 178.952 1.737 RESID 82 (E): CA 60.920 60.920 59.765 1.155 RESID 82 (E): CB 30.885 30.885 29.379 1.506 RESID 82 (E): H 8.310 8.310 7.808 0.502 RESID 83 (I): N 121.362 121.362 120.091 1.271 RESID 83 (I): HA 3.889 3.889 3.697 0.192 RESID 83 (I): C 177.207 177.207 177.829 -0.622 RESID 83 (I): CA 62.754 62.754 63.492 -0.738 RESID 83 (I): CB 37.651 37.651 37.964 -0.313 RESID 83 (I): H 8.887 8.887 7.980 0.907 RESID 84 (E): N 122.327 122.327 120.424 1.903 RESID 84 (E): HA 4.028 4.028 3.821 0.207 RESID 84 (E): C 179.047 179.047 179.059 -0.012 RESID 84 (E): CA 60.045 60.045 60.548 -0.503 RESID 84 (E): CB 30.099 30.099 29.439 0.660 RESID 84 (E): H 7.289 7.289 8.131 -0.842 RESID 85 (E): N 118.046 118.046 119.475 -1.429 RESID 85 (E): HA 3.966 3.966 4.060 -0.094 RESID 85 (E): C 178.614 178.614 179.426 -0.812 RESID 85 (E): CA 59.997 59.997 59.452 0.546 RESID 85 (E): CB 30.453 30.453 29.788 0.664 RESID 85 (E): H 7.545 7.545 8.096 -0.551 RESID 86 (Y): N 121.050 121.050 118.887 2.163 RESID 86 (Y): HA 4.094 4.094 4.280 -0.186 RESID 86 (Y): C 177.815 177.815 178.056 -0.241 RESID 86 (Y): CA 62.072 62.072 61.694 0.378 RESID 86 (Y): CB 39.954 39.954 38.307 1.647 RESID 86 (Y): H 8.277 8.277 8.358 -0.081 RESID 87 (R): N 118.353 118.353 118.235 0.118 RESID 87 (R): HA 3.877 3.877 3.948 -0.071 RESID 87 (R): C 178.067 178.067 178.714 -0.647 RESID 87 (R): CA 59.513 59.513 59.485 0.028 RESID 87 (R): CB 31.053 31.053 30.308 0.745 RESID 87 (R): H 8.249 8.249 8.473 -0.224 RESID 88 (K): N 118.205 118.205 119.220 -1.015 RESID 88 (K): HA 3.982 3.982 4.140 -0.158 RESID 88 (K): C 178.050 178.050 177.859 0.191 RESID 88 (K): CA 59.265 59.265 58.641 0.624 RESID 88 (K): CB 33.499 33.499 32.675 0.824 RESID 88 (K): H 7.465 7.465 7.988 -0.523 RESID 89 (K): N 118.341 118.341 115.693 2.648 RESID 89 (K): HA 4.084 4.084 4.438 -0.354 RESID 89 (K): C 176.691 176.691 175.911 0.780 RESID 89 (K): CA 58.188 58.188 55.286 2.902 RESID 89 (K): CB 33.809 33.809 32.299 1.510 RESID 89 (K): H 7.580 7.580 7.737 -0.157 RESID 90 (N): N 117.604 117.604 120.780 -3.176 RESID 90 (N): HA 4.563 4.563 4.820 -0.257 RESID 90 (N): C 174.419 174.419 174.612 -0.193 RESID 90 (N): CA 54.433 54.433 53.181 1.252 RESID 90 (N): CB 40.182 40.182 38.240 1.942 RESID 90 (N): H 7.741 7.741 7.736 0.005 RESID 91 (Q): N 111.990 111.990 120.677 -8.687 RESID 91 (Q): HA 4.213 4.213 4.543 -0.330 RESID 91 (Q): C 174.970 174.970 176.150 -1.180 RESID 91 (Q): CA 57.011 57.011 55.142 1.869 RESID 91 (Q): CB 30.358 30.358 28.552 1.806 RESID 91 (Q): H 7.925 7.925 8.438 -0.513 N HA C CA CB H RESID 15 (L): 2.798 0.209 1.139 0.487 1.631 0.046 RESID 16 (A): 3.564 -1.093 -0.756 0.755 -1.474 -0.267 RESID 17 (P): ----- -0.321 0.738 1.319 0.588 ----- RESID 18 (K): 1.769 -0.141 1.166 0.341 1.121 0.408 RESID 19 (R): -0.291 -1.209 0.930 2.231 0.326 -0.210 RESID 20 (A): 0.678 -0.482 1.800 0.898 -0.656 -0.834 RESID 21 (L): 4.443 -0.066 -0.280 1.395 0.522 0.829 RESID 22 (S): 2.066 0.249 -1.427 -0.518 2.286 -0.641 RESID 23 (A): -3.023 0.313 0.186 2.390 0.924 -0.015 RESID 24 (Y): -1.643 -1.825 -0.471 0.476 0.378 -0.069 RESID 25 (M): -4.137 -0.473 2.743 0.654 0.115 -0.442 RESID 26 (F): -1.489 0.080 1.277 2.613 1.343 -0.472 RESID 27 (Y): 5.186 -0.565 -0.201 1.303 1.339 0.046 RESID 28 (V): 0.278 -0.418 -0.491 0.826 1.203 1.113 RESID 29 (K): -4.674 -0.113 -0.006 0.665 1.720 -1.316 RESID 30 (D): -3.923 0.296 0.409 -0.384 1.814 -1.163 RESID 31 (K): 2.339 0.118 -0.243 -2.363 0.261 1.075 RESID 32 (R): -1.688 -0.444 -1.534 1.880 0.725 0.645 RESID 33 (L): -5.060 0.070 -0.210 0.388 0.877 -1.812 RESID 34 (E): -0.519 -0.102 -0.194 0.861 1.980 -0.863 RESID 35 (I): -0.725 -0.109 -1.083 0.334 1.111 0.026 RESID 36 (I): -2.243 -0.326 -0.459 0.417 0.863 -0.293 RESID 37 (K): -0.961 -0.172 -0.038 1.018 0.824 -0.396 RESID 38 (E): 0.346 -0.209 -0.423 1.199 1.223 -0.736 RESID 39 (K): -1.417 -0.098 -2.294 1.175 1.270 0.378 RESID 40 (P): ----- -0.011 1.410 1.423 0.865 ----- RESID 41 (E): -1.697 -0.009 0.668 0.434 -0.696 0.984 RESID 42 (L): 2.245 -0.533 0.274 2.368 0.249 0.647 RESID 43 (A): -2.161 -0.310 0.661 1.823 1.089 0.229 RESID 44 (K): -3.597 -0.199 0.195 1.706 1.476 -0.294 RESID 45 (D): 0.329 -0.156 -1.404 -0.006 1.361 -0.356 RESID 46 (V): -0.885 0.099 1.493 -0.370 0.909 -0.286 RESID 47 (A): 3.167 0.153 1.114 0.637 0.997 0.299 RESID 48 (Q): 0.805 0.008 0.277 0.710 1.165 0.210 RESID 49 (V): 1.944 -0.191 -0.612 3.169 2.096 0.002 RESID 50 (G): -3.334 ----- 0.924 0.987 ----- -0.352 RESID 51 (K): 0.594 -0.054 0.186 1.216 1.490 -0.187 RESID 52 (L): -0.032 0.085 2.287 0.700 1.469 0.230 RESID 53 (I): 1.878 -0.254 -0.866 4.452 2.855 0.297 RESID 54 (G): -0.092 ----- 1.349 1.498 ----- -0.338 RESID 55 (E): -0.475 0.054 0.108 0.556 0.813 -0.156 RESID 56 (A): 0.981 -0.298 1.415 1.495 1.389 -0.443 RESID 57 (W): -0.503 -0.559 0.004 1.081 2.126 0.620 RESID 58 (G): -4.077 ----- -1.544 0.416 ----- -0.543 RESID 59 (Q): -2.832 0.177 -0.312 -0.337 2.162 -0.849 RESID 60 (L): -1.739 0.064 1.130 0.277 0.987 -0.491 RESID 61 (S): 0.037 0.037 -0.861 -1.161 0.572 0.565 RESID 63 (A): ----- -0.043 1.639 1.329 1.138 ----- RESID 64 (Q): -0.194 -0.036 0.197 0.803 2.727 -0.384 RESID 65 (K): -3.289 -0.001 -0.317 0.620 1.956 -0.107 RESID 66 (A): -0.243 0.046 -0.506 0.865 0.658 -0.733 RESID 67 (P): ----- -0.254 0.477 1.261 0.465 ----- RESID 68 (Y): -1.947 -0.188 -0.701 2.159 0.811 -1.320 RESID 69 (E): 2.004 0.211 0.590 0.539 0.435 -0.602 RESID 70 (K): 0.740 0.041 -0.433 0.347 0.020 0.117 RESID 71 (K): -0.278 -0.502 0.365 2.017 0.083 -1.048 RESID 72 (A): 0.628 0.361 0.476 1.293 1.457 -0.261 RESID 73 (Q): 2.426 -0.051 1.353 2.216 0.489 0.393 RESID 74 (L): -0.765 0.186 1.185 -0.041 0.795 -0.110 RESID 75 (D): 3.487 0.616 -0.891 0.691 2.748 -0.208 RESID 76 (K): -1.469 -0.163 0.877 1.519 0.669 0.218 RESID 77 (V): 2.279 0.035 0.380 -0.050 1.114 -0.760 RESID 78 (R): 2.182 0.047 0.597 1.120 -1.190 -0.464 RESID 79 (Y): -1.209 -0.359 -1.304 4.351 1.569 0.379 RESID 80 (S): -0.849 0.242 0.186 0.646 0.703 0.109 RESID 81 (K): 0.701 -0.207 0.628 1.410 1.116 0.035 RESID 82 (E): 0.061 -0.112 1.737 1.155 1.506 0.502 RESID 83 (I): 1.271 0.192 -0.622 -0.738 -0.313 0.907 RESID 84 (E): 1.903 0.207 -0.012 -0.503 0.660 -0.842 RESID 85 (E): -1.429 -0.094 -0.812 0.546 0.664 -0.551 RESID 86 (Y): 2.163 -0.186 -0.241 0.378 1.647 -0.081 RESID 87 (R): 0.118 -0.071 -0.647 0.028 0.745 -0.224 RESID 88 (K): -1.015 -0.158 0.191 0.624 0.824 -0.523 RESID 89 (K): 2.648 -0.354 0.780 2.902 1.510 -0.157 RESID 90 (N): -3.176 -0.257 -0.193 1.252 1.942 0.005 RESID 91 (Q): -8.687 -0.330 -1.180 1.869 1.806 -0.513 DATA CS_STAT_INFO N RMS: 2.444 ppm Count: 72 Average Difference: 0.274 +/- 2.446 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 79 Average Difference: 0.098 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 0.967 ppm Count: 77 Average Difference: -0.156 +/- 0.960 ppm DATA CS_STAT_INFO CA RMS: 1.440 ppm Count: 77 Average Difference: -0.970 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 1.298 ppm Count: 74 Average Difference: -1.018 +/- 0.811 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 72 Average Difference: 0.158 +/- 0.580 ppm