For BMRB entry 18219: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 123.378 -2.842 RESID 2 (D): CA 55.918 55.918 54.278 1.640 RESID 2 (D): CB 37.959 37.959 41.793 -3.834 RESID 2 (D): H 7.863 7.863 8.302 -0.439 RESID 3 (L): N 121.414 121.414 122.677 -1.263 RESID 3 (L): C 176.162 176.162 178.719 -2.557 RESID 3 (L): CA 57.600 57.600 55.505 2.095 RESID 3 (L): CB 41.657 41.657 42.761 -1.104 RESID 3 (L): H 8.285 8.285 8.057 0.228 RESID 4 (I): N 118.854 118.854 118.973 -0.119 RESID 4 (I): HA 3.740 3.740 3.846 -0.106 RESID 4 (I): C 175.228 175.228 177.507 -2.279 RESID 4 (I): CA 64.500 64.500 63.605 0.895 RESID 4 (I): CB 37.102 37.102 37.766 -0.663 RESID 4 (I): H 8.031 8.031 7.980 0.051 RESID 5 (G): N 107.478 107.478 106.531 0.947 RESID 5 (G): C 174.424 174.424 176.146 -1.722 RESID 5 (G): CA 47.059 47.059 46.727 0.332 RESID 5 (G): H 8.148 8.148 8.175 -0.027 RESID 6 (F): N 122.774 122.774 124.208 -1.434 RESID 6 (F): HA 4.480 4.480 4.299 0.181 RESID 6 (F): C 175.113 175.113 177.308 -2.195 RESID 6 (F): CA 60.017 60.017 61.548 -1.532 RESID 6 (F): CB 38.774 38.774 38.694 0.080 RESID 6 (F): H 8.194 8.194 8.625 -0.431 RESID 7 (G): N 107.938 107.938 106.952 0.986 RESID 7 (G): C 171.838 171.838 175.765 -3.927 RESID 7 (G): CA 47.100 47.100 47.649 -0.549 RESID 7 (G): H 8.697 8.697 8.460 0.237 RESID 8 (Y): N 121.785 121.785 122.964 -1.179 RESID 8 (Y): HA 4.150 4.150 4.110 0.040 RESID 8 (Y): C 174.180 174.180 177.680 -3.500 RESID 8 (Y): CA 61.300 61.300 61.562 -0.262 RESID 8 (Y): CB 37.959 37.959 38.289 -0.330 RESID 8 (Y): H 8.710 8.710 8.362 0.348 RESID 9 (A): N 120.233 120.233 120.715 -0.482 RESID 9 (A): HA 3.950 3.950 3.958 -0.008 RESID 9 (A): C 178.059 178.059 179.104 -1.045 RESID 9 (A): CA 54.872 54.872 54.477 0.395 RESID 9 (A): CB 17.562 17.562 17.496 0.066 RESID 9 (A): H 7.843 7.843 7.815 0.028 RESID 10 (A): N 121.797 121.797 122.872 -1.075 RESID 10 (A): HA 3.950 3.950 3.885 0.065 RESID 10 (A): C 176.191 176.191 179.343 -3.152 RESID 10 (A): CA 54.600 54.600 54.833 -0.233 RESID 10 (A): CB 17.562 17.562 18.221 -0.659 RESID 10 (A): H 8.212 8.212 8.119 0.093 RESID 11 (L): N 119.442 119.442 117.416 2.026 RESID 11 (L): HA 3.937 3.937 3.937 0.000 RESID 11 (L): C 176.694 176.694 178.810 -2.116 RESID 11 (L): CA 57.800 57.800 57.919 -0.119 RESID 11 (L): CB 41.222 41.222 41.079 0.143 RESID 11 (L): H 8.065 8.065 8.191 -0.126 RESID 12 (V): N 118.323 118.323 120.364 -2.041 RESID 12 (V): HA 3.640 3.640 3.485 0.155 RESID 12 (V): C 176.536 176.536 178.485 -1.949 RESID 12 (V): CA 65.400 65.400 67.086 -1.686 RESID 12 (V): CB 31.135 31.135 30.829 0.306 RESID 12 (V): H 8.051 8.051 8.315 -0.264 RESID 13 (T): N 118.298 118.298 116.421 1.877 RESID 13 (T): HA 4.660 4.660 4.006 0.654 RESID 13 (T): C 173.734 173.734 176.460 -2.726 RESID 13 (T): CA 66.300 66.300 66.923 -0.623 RESID 13 (T): CB 67.775 67.775 68.552 -0.777 RESID 13 (T): H 7.944 7.944 7.873 0.071 RESID 14 (F): N 121.328 121.328 122.252 -0.924 RESID 14 (F): HA 4.340 4.340 4.195 0.145 RESID 14 (F): C 174.783 174.783 177.440 -2.657 RESID 14 (F): CA 60.500 60.500 61.476 -0.976 RESID 14 (F): CB 38.626 38.626 38.753 -0.127 RESID 14 (F): H 8.567 8.567 8.408 0.159 RESID 15 (G): N 106.871 106.871 105.118 1.753 RESID 15 (G): C 172.858 172.858 176.678 -3.820 RESID 15 (G): CA 46.900 46.900 47.233 -0.333 RESID 15 (G): H 8.475 8.475 9.007 -0.532 RESID 16 (S): N 116.214 116.214 118.607 -2.393 RESID 16 (S): HA 4.280 4.280 4.360 -0.080 RESID 16 (S): CA 60.300 60.300 61.759 -1.459 RESID 16 (S): CB 62.879 62.879 63.000 -0.121 RESID 16 (S): H 7.963 7.963 7.999 -0.036 RESID 17 (I): N 121.024 121.024 121.473 -0.449 RESID 17 (I): HA 3.946 3.946 3.740 0.206 RESID 17 (I): C 173.935 173.935 177.476 -3.541 RESID 17 (I): CA 63.100 63.100 65.150 -2.050 RESID 17 (I): CB 38.107 38.107 38.191 -0.083 RESID 17 (I): H 7.676 7.676 7.946 -0.270 RESID 18 (F): N 117.142 117.142 118.212 -1.070 RESID 18 (F): HA 4.430 4.430 3.987 0.443 RESID 18 (F): C 173.504 173.504 177.248 -3.744 RESID 18 (F): CA 58.500 58.500 60.693 -2.193 RESID 18 (F): CB 38.774 38.774 39.040 -0.266 RESID 18 (F): H 7.703 7.703 8.114 -0.411 RESID 19 (G): N 107.303 107.303 105.840 1.463 RESID 19 (G): C 171.593 171.593 174.918 -3.325 RESID 19 (G): CA 45.600 45.600 45.513 0.087 RESID 19 (G): H 7.722 7.722 7.712 0.010 RESID 20 (Y): N 119.862 119.862 121.560 -1.698 RESID 20 (Y): HA 4.392 4.392 4.128 0.264 RESID 20 (Y): C 173.174 173.174 176.090 -2.916 RESID 20 (Y): CA 58.500 58.500 58.946 -0.446 RESID 20 (Y): CB 38.404 38.404 38.946 -0.542 RESID 20 (Y): H 7.880 7.880 7.810 0.070 RESID 21 (K): N 122.335 122.335 123.470 -1.135 RESID 21 (K): HA 4.390 4.390 4.103 0.287 RESID 21 (K): C 173.547 173.547 176.758 -3.211 RESID 21 (K): CA 55.800 55.800 57.191 -1.391 RESID 21 (K): CB 32.396 32.396 33.120 -0.724 RESID 21 (K): H 7.934 7.934 8.222 -0.288 RESID 22 (R): N 120.612 120.612 122.269 -1.657 RESID 22 (R): C 173.547 173.547 176.526 -2.979 RESID 22 (R): CA 55.834 55.834 56.440 -0.606 RESID 22 (R): CB 30.101 30.101 30.703 -0.602 RESID 22 (R): H 7.905 7.905 8.420 -0.515 RESID 23 (R): N 121.748 121.748 121.652 0.096 RESID 23 (R): HA 4.310 4.310 3.985 0.325 RESID 23 (R): C 173.863 173.863 176.363 -2.500 RESID 23 (R): CA 55.800 55.800 57.401 -1.601 RESID 23 (R): CB 30.245 30.245 30.207 0.038 RESID 23 (R): H 8.175 8.175 8.728 -0.553 RESID 24 (G): N 109.528 109.528 104.457 5.071 RESID 24 (G): C 171.752 171.752 173.484 -1.732 RESID 24 (G): CA 44.900 44.900 44.128 0.772 RESID 24 (G): H 8.264 8.264 7.571 0.693 RESID 25 (G): N 108.563 108.563 107.314 1.249 RESID 25 (G): C 171.701 171.701 175.487 -3.786 RESID 25 (G): CA 44.600 44.600 44.935 -0.335 RESID 25 (G): H 8.208 8.208 8.174 0.034 RESID 26 (V): N 121.164 121.164 123.078 -1.914 RESID 26 (V): HA 4.010 4.010 3.881 0.129 RESID 26 (V): C 175.888 175.888 175.539 0.349 RESID 26 (V): CA 63.900 63.900 66.456 -2.556 RESID 26 (V): CB 30.690 30.690 29.820 0.870 RESID 26 (V): H 8.485 8.485 8.204 0.281 RESID 27 (P): C 177.660 177.660 176.013 1.647 RESID 27 (P): CA 61.847 61.847 62.829 -0.982 RESID 28 (S): N 116.023 116.023 113.530 2.493 RESID 28 (S): HA 4.280 4.280 4.475 -0.195 RESID 28 (S): CA 61.100 61.100 59.193 1.907 RESID 28 (S): H 7.948 7.948 8.200 -0.252 RESID 29 (L): N 124.029 124.029 121.339 2.690 RESID 29 (L): HA 4.170 4.170 4.056 0.114 RESID 29 (L): C 176.132 176.132 178.440 -2.308 RESID 29 (L): CA 57.500 57.500 58.142 -0.642 RESID 29 (L): CB 42.038 42.038 40.379 1.659 RESID 29 (L): H 8.201 8.201 8.022 0.179 RESID 30 (I): N 117.098 117.098 119.381 -2.283 RESID 30 (I): HA 4.370 4.370 3.722 0.648 RESID 30 (I): C 176.478 176.478 178.018 -1.540 RESID 30 (I): CA 63.079 63.079 64.774 -1.695 RESID 30 (I): CB 36.973 36.973 36.944 0.029 RESID 30 (I): H 7.662 7.662 8.043 -0.381 RESID 31 (A): N 122.447 122.447 122.368 0.079 RESID 31 (A): HA 4.034 4.034 4.057 -0.023 RESID 31 (A): C 177.067 177.067 179.683 -2.616 RESID 31 (A): CA 55.962 55.962 55.023 0.939 RESID 31 (A): CB 17.856 17.856 17.973 -0.117 RESID 31 (A): H 8.096 8.096 7.446 0.650 RESID 32 (G): N 104.056 104.056 108.197 -4.141 RESID 32 (G): C 174.251 174.251 175.766 -1.515 RESID 32 (G): CA 46.500 46.500 46.769 -0.269 RESID 32 (G): H 8.123 8.123 8.185 -0.062 RESID 33 (L): N 123.250 123.250 123.002 0.248 RESID 33 (L): HA 3.857 3.857 4.008 -0.151 RESID 33 (L): C 176.033 176.033 178.365 -2.332 RESID 33 (L): CA 56.668 56.668 57.954 -1.286 RESID 33 (L): CB 41.721 41.721 41.988 -0.267 RESID 33 (L): H 7.914 7.914 8.163 -0.249 RESID 34 (F): N 119.757 119.757 119.312 0.445 RESID 34 (F): HA 4.200 4.200 4.061 0.139 RESID 34 (F): C 174.374 174.374 177.573 -3.199 RESID 34 (F): CA 59.876 59.876 62.111 -2.235 RESID 34 (F): CB 38.834 38.834 38.860 -0.026 RESID 34 (F): H 8.287 8.287 8.265 0.022 RESID 35 (V): N 117.791 117.791 117.901 -0.110 RESID 35 (V): HA 3.610 3.610 3.553 0.057 RESID 35 (V): C 176.205 176.205 178.518 -2.313 RESID 35 (V): CA 64.559 64.559 67.187 -2.628 RESID 35 (V): CB 31.432 31.432 31.134 0.298 RESID 35 (V): H 8.235 8.235 8.346 -0.111 RESID 36 (G): N 108.551 108.551 107.039 1.512 RESID 36 (G): C 173.749 173.749 175.962 -2.213 RESID 36 (G): CA 46.083 46.083 47.107 -1.024 RESID 36 (G): H 8.178 8.178 8.412 -0.234 RESID 37 (C): N 121.173 121.173 122.168 -0.995 RESID 37 (C): HA 4.180 4.180 4.065 0.115 RESID 37 (C): C 173.710 173.710 176.742 -3.032 RESID 37 (C): CA 63.000 63.000 64.516 -1.516 RESID 37 (C): CB 60.283 60.283 27.356 32.927 RESID 37 (C): H 8.253 8.253 8.150 0.103 RESID 38 (L): N 120.283 120.283 119.378 0.905 RESID 38 (L): HA 4.060 4.060 3.943 0.117 RESID 38 (L): C 176.679 176.679 179.083 -2.404 RESID 38 (L): CA 56.027 56.027 57.649 -1.622 RESID 38 (L): CB 41.464 41.464 40.982 0.482 RESID 38 (L): H 7.965 7.965 8.228 -0.263 RESID 39 (A): N 122.249 122.249 122.241 0.008 RESID 39 (A): HA 4.142 4.142 4.024 0.118 RESID 39 (A): C 177.915 177.915 179.603 -1.688 RESID 39 (A): CA 53.717 53.717 55.019 -1.302 RESID 39 (A): CB 17.985 17.985 18.257 -0.272 RESID 39 (A): H 8.066 8.066 8.222 -0.156 RESID 40 (G): N 107.377 107.377 107.079 0.298 RESID 40 (G): C 172.527 172.527 175.347 -2.820 RESID 40 (G): CA 45.450 45.450 46.304 -0.854 RESID 40 (G): H 8.172 8.172 8.274 -0.102 RESID 41 (Y): N 122.409 122.409 124.023 -1.614 RESID 41 (Y): HA 3.799 3.799 3.920 -0.121 RESID 41 (Y): C 174.208 174.208 176.960 -2.752 RESID 41 (Y): CA 59.245 59.245 61.060 -1.815 RESID 41 (Y): CB 37.936 37.936 38.454 -0.518 RESID 41 (Y): H 7.800 7.800 8.634 -0.834 RESID 42 (G): N 106.935 106.935 104.473 2.462 RESID 42 (G): C 172.642 172.642 175.358 -2.716 RESID 42 (G): CA 46.265 46.265 45.438 0.827 RESID 42 (G): H 8.199 8.199 8.097 0.102 RESID 43 (A): N 123.018 123.018 125.768 -2.750 RESID 43 (A): HA 4.150 4.150 3.977 0.173 RESID 43 (A): C 176.398 176.398 179.609 -3.211 RESID 43 (A): CA 52.883 52.883 54.522 -1.639 RESID 43 (A): CB 18.241 18.241 18.047 0.194 RESID 43 (A): H 7.758 7.758 7.805 -0.047 RESID 44 (Y): N 119.664 119.664 118.918 0.746 RESID 44 (Y): HA 4.318 4.318 4.060 0.258 RESID 44 (Y): C 174.180 174.180 177.807 -3.627 RESID 44 (Y): CA 58.593 58.593 61.673 -3.080 RESID 44 (Y): CB 38.192 38.192 38.492 -0.300 RESID 44 (Y): H 7.920 7.920 8.296 -0.376 RESID 45 (R): N 119.516 119.516 116.018 3.498 RESID 45 (R): HA 3.930 3.930 4.429 -0.499 RESID 45 (R): C 174.423 174.423 176.755 -2.332 RESID 45 (R): CA 56.027 56.027 55.633 0.394 RESID 45 (R): CB 30.173 30.173 30.808 -0.635 RESID 45 (R): H 7.956 7.956 8.186 -0.230 RESID 46 (V): N 116.437 116.437 120.812 -4.375 RESID 46 (V): HA 4.060 4.060 3.739 0.321 RESID 46 (V): C 173.806 173.806 175.824 -2.018 RESID 46 (V): CA 62.300 62.300 64.389 -2.089 RESID 46 (V): CB 31.521 31.521 32.217 -0.696 RESID 46 (V): H 7.489 7.489 8.013 -0.524 RESID 47 (S): N 117.185 117.185 114.417 2.768 RESID 47 (S): HA 4.401 4.401 4.096 0.305 RESID 47 (S): C 172.074 172.074 174.388 -2.314 RESID 47 (S): CA 58.133 58.133 59.959 -1.826 RESID 47 (S): CB 63.468 63.468 63.571 -0.103 RESID 47 (S): H 7.728 7.728 8.124 -0.396 RESID 48 (N): N 121.049 121.049 123.582 -2.533 RESID 48 (N): HA 4.590 4.590 4.616 -0.026 RESID 48 (N): CA 53.600 53.600 53.827 -0.227 RESID 48 (N): CB 38.641 38.641 38.641 0.000 RESID 48 (N): H 8.228 8.228 8.540 -0.312 RESID 49 (D): N 120.276 120.276 120.433 -0.157 RESID 49 (D): HA 4.530 4.530 4.683 -0.153 RESID 49 (D): CA 54.202 54.202 53.527 0.675 RESID 49 (D): CB 40.374 40.374 41.606 -1.232 RESID 49 (D): H 8.192 8.192 8.450 -0.258 RESID 50 (K): N 120.660 120.660 119.005 1.655 RESID 50 (K): HA 4.200 4.200 4.041 0.159 RESID 50 (K): C 173.474 173.474 175.884 -2.410 RESID 50 (K): CA 56.300 56.300 56.783 -0.483 RESID 50 (K): CB 32.034 32.034 31.016 1.018 RESID 50 (K): H 8.003 8.003 8.426 -0.423 RESID 51 (R): N 121.278 121.278 119.335 1.943 RESID 51 (R): HA 4.200 4.200 4.254 -0.054 RESID 51 (R): C 173.303 173.303 175.087 -1.784 RESID 51 (R): CA 56.283 56.283 56.525 -0.242 RESID 51 (R): CB 30.238 30.238 31.012 -0.774 RESID 51 (R): H 8.091 8.091 8.183 -0.092 RESID 52 (D): N 121.185 121.185 117.314 3.871 RESID 52 (D): HA 4.615 4.615 4.686 -0.071 RESID 52 (D): C 173.777 173.777 177.065 -3.288 RESID 52 (D): CA 53.979 53.979 54.743 -0.764 RESID 52 (D): CB 40.245 40.245 40.337 -0.092 RESID 52 (D): H 8.261 8.261 8.472 -0.211 RESID 53 (V): N 121.902 121.902 120.833 1.069 RESID 53 (V): HA 3.950 3.950 4.157 -0.207 RESID 53 (V): C 173.279 173.279 177.240 -3.961 RESID 53 (V): CA 63.176 63.176 62.892 0.284 RESID 53 (V): CB 32.099 32.099 31.990 0.109 RESID 53 (V): H 7.997 7.997 8.261 -0.264 RESID 54 (K): N 123.522 123.522 121.143 2.379 RESID 54 (K): HA 4.260 4.260 4.094 0.166 RESID 54 (K): C 174.481 174.481 178.621 -4.140 RESID 54 (K): CA 56.347 56.347 60.024 -3.677 RESID 54 (K): CB 32.099 32.099 32.033 0.066 RESID 54 (K): H 8.054 8.054 8.287 -0.233 RESID 55 (V): N 120.647 120.647 117.952 2.695 RESID 55 (V): HA 3.947 3.947 3.930 0.017 RESID 55 (V): C 174.955 174.955 177.694 -2.739 RESID 55 (V): CA 64.600 64.600 65.338 -0.738 RESID 55 (V): CB 31.877 31.877 30.905 0.972 RESID 55 (V): H 8.225 8.225 7.832 0.393 RESID 56 (S): N 117.785 117.785 116.426 1.359 RESID 56 (S): HA 4.390 4.390 4.205 0.185 RESID 56 (S): C 172.300 172.300 176.722 -4.422 RESID 56 (S): CA 60.000 60.000 62.349 -2.349 RESID 56 (S): CB 62.879 62.879 62.968 -0.089 RESID 56 (S): H 8.260 8.260 7.911 0.349 RESID 57 (L): N 123.318 123.318 122.651 0.667 RESID 57 (L): HA 4.090 4.090 4.149 -0.059 RESID 57 (L): C 175.932 175.932 178.324 -2.392 RESID 57 (L): CA 57.502 57.502 58.361 -0.860 RESID 57 (L): CB 41.721 41.721 42.005 -0.284 RESID 57 (L): H 8.091 8.091 8.198 -0.107 RESID 58 (F): N 118.020 118.020 118.479 -0.459 RESID 58 (F): HA 4.330 4.330 4.056 0.274 RESID 58 (F): C 174.912 174.912 177.670 -2.758 RESID 58 (F): CA 60.600 60.600 61.830 -1.230 RESID 58 (F): CB 38.552 38.552 38.864 -0.312 RESID 58 (F): H 8.066 8.066 8.588 -0.522 RESID 59 (T): N 115.324 115.324 115.972 -0.648 RESID 59 (T): HA 4.310 4.310 3.922 0.388 RESID 59 (T): C 173.380 173.380 176.260 -2.880 RESID 59 (T): CA 66.313 66.313 67.406 -1.093 RESID 59 (T): CB 67.700 67.700 68.918 -1.218 RESID 59 (T): H 8.287 8.287 8.385 -0.098 RESID 60 (A): N 123.621 123.621 124.808 -1.187 RESID 60 (A): HA 4.280 4.280 3.992 0.288 RESID 60 (A): C 176.978 176.978 179.418 -2.440 RESID 60 (A): CA 55.100 55.100 55.341 -0.241 RESID 60 (A): CB 17.728 17.728 18.308 -0.580 RESID 60 (A): H 7.983 7.983 8.479 -0.496 RESID 61 (F): N 118.520 118.520 118.137 0.383 RESID 61 (F): HA 4.260 4.260 4.235 0.025 RESID 61 (F): C 175.369 175.369 177.301 -1.932 RESID 61 (F): CA 60.179 60.179 61.107 -0.928 RESID 61 (F): CB 38.706 38.706 39.147 -0.441 RESID 61 (F): H 8.007 8.007 8.822 -0.815 RESID 62 (F): N 122.314 122.314 120.608 1.706 RESID 62 (F): HA 4.000 4.000 4.059 -0.059 RESID 62 (F): C 174.697 174.697 177.596 -2.899 RESID 62 (F): CA 60.517 60.517 62.670 -2.153 RESID 62 (F): CB 38.770 38.770 38.961 -0.191 RESID 62 (F): H 8.546 8.546 8.141 0.405 RESID 63 (L): N 119.399 119.399 119.627 -0.228 RESID 63 (L): HA 3.870 3.870 4.031 -0.161 RESID 63 (L): C 175.774 175.774 178.563 -2.789 RESID 63 (L): CA 56.925 56.925 58.290 -1.365 RESID 63 (L): CB 41.207 41.207 41.623 -0.416 RESID 63 (L): H 8.396 8.396 8.796 -0.400 RESID 64 (A): N 120.221 120.221 121.007 -0.786 RESID 64 (A): HA 3.960 3.960 3.947 0.013 RESID 64 (A): C 177.267 177.267 179.985 -2.718 RESID 64 (A): CA 54.600 54.600 55.575 -0.975 RESID 64 (A): CB 17.784 17.784 17.805 -0.021 RESID 64 (A): H 8.025 8.025 8.153 -0.128 RESID 65 (T): N 113.648 113.648 113.920 -0.272 RESID 65 (T): HA 3.980 3.980 4.115 -0.135 RESID 65 (T): CA 66.291 66.291 65.440 0.851 RESID 65 (T): CB 67.914 67.914 68.870 -0.956 RESID 65 (T): H 7.717 7.717 7.983 -0.266 RESID 66 (I): N 120.291 120.291 121.356 -1.065 RESID 66 (I): HA 3.740 3.740 3.837 -0.097 RESID 66 (I): C 174.951 174.951 177.494 -2.543 RESID 66 (I): CA 64.880 64.880 64.061 0.819 RESID 66 (I): CB 37.166 37.166 37.776 -0.610 RESID 66 (I): H 7.738 7.738 8.118 -0.380 RESID 67 (M): N 117.618 117.618 117.341 0.277 RESID 67 (M): HA 4.220 4.220 4.201 0.019 RESID 67 (M): C 175.142 175.142 176.892 -1.750 RESID 67 (M): CA 56.723 56.723 58.908 -2.185 RESID 67 (M): CB 31.951 31.951 33.763 -1.812 RESID 67 (M): H 7.823 7.823 8.653 -0.830 RESID 68 (G): N 107.110 107.110 103.682 3.428 RESID 68 (G): C 172.260 172.260 174.047 -1.787 RESID 68 (G): CA 45.800 45.800 44.473 1.327 RESID 68 (G): H 7.937 7.937 7.969 -0.032 RESID 69 (V): N 120.431 120.431 119.147 1.284 RESID 69 (V): HA 4.220 4.220 3.799 0.421 RESID 69 (V): CA 63.900 63.900 64.255 -0.355 RESID 69 (V): CB 31.506 31.506 32.178 -0.672 RESID 69 (V): H 7.697 7.697 8.351 -0.654 RESID 70 (R): N 121.420 121.420 119.602 1.818 RESID 70 (R): HA 3.810 3.810 4.129 -0.319 RESID 70 (R): CA 56.400 56.400 56.431 -0.031 RESID 70 (R): CB 30.097 30.097 30.832 -0.735 RESID 70 (R): H 7.889 7.889 7.526 0.363 RESID 71 (F): N 119.949 119.949 122.000 -2.051 RESID 71 (F): HA 4.510 4.510 4.187 0.323 RESID 71 (F): CA 58.600 58.600 59.995 -1.395 RESID 71 (F): CB 39.145 39.145 38.928 0.217 RESID 71 (F): H 8.101 8.101 8.697 -0.596 RESID 72 (K): N 122.193 122.193 126.376 -4.183 RESID 72 (K): CA 56.800 56.800 55.374 1.426 RESID 72 (K): CB 32.322 32.322 35.411 -3.089 RESID 72 (K): H 8.090 8.090 7.963 0.127 RESID 73 (R): N 119.650 119.650 121.554 -1.904 RESID 73 (R): CA 56.089 56.089 56.562 -0.473 RESID 73 (R): CB 30.171 30.171 30.290 -0.119 RESID 73 (R): H 8.052 8.052 8.428 -0.376 RESID 74 (S): N 115.734 115.734 117.424 -1.690 RESID 74 (S): CA 58.355 58.355 58.256 0.099 RESID 74 (S): CB 63.404 63.404 64.481 -1.077 RESID 74 (S): H 7.912 7.912 8.444 -0.532 RESID 75 (K): N 122.370 122.370 124.076 -1.706 RESID 75 (K): CA 56.135 56.135 56.186 -0.051 RESID 75 (K): CB 32.175 32.175 32.454 -0.279 RESID 75 (K): H 8.067 8.067 8.359 -0.292 RESID 77 (I): N 119.592 119.592 117.178 2.414 RESID 77 (I): HA 3.810 3.810 4.094 -0.284 RESID 77 (I): CA 64.900 64.900 62.111 2.789 RESID 77 (I): CB 39.145 39.145 38.857 0.288 RESID 77 (I): H 7.837 7.837 7.763 0.074 RESID 78 (M): N 121.645 121.645 118.991 2.654 RESID 78 (M): CA 52.982 52.982 59.406 -6.424 RESID 78 (M): CB 32.173 32.173 30.925 1.248 RESID 78 (M): H 7.950 7.950 7.971 -0.021 RESID 79 (P): HA 4.140 4.140 4.373 -0.233 RESID 79 (P): C 173.921 173.921 177.115 -3.194 RESID 79 (P): CA 62.800 62.800 63.093 -0.293 RESID 79 (P): CB 31.136 31.136 31.901 -0.766 RESID 80 (A): N 124.431 124.431 118.877 5.554 RESID 80 (A): HA 4.400 4.400 4.013 0.387 RESID 80 (A): C 176.234 176.234 179.599 -3.365 RESID 80 (A): CA 53.300 53.300 54.449 -1.149 RESID 80 (A): CB 18.498 18.498 17.191 1.308 RESID 80 (A): H 8.320 8.320 8.538 -0.218 RESID 81 (G): N 106.834 106.834 107.397 -0.563 RESID 81 (G): C 172.398 172.398 176.029 -3.631 RESID 81 (G): CA 45.600 45.600 47.233 -1.633 RESID 81 (G): H 8.458 8.458 8.170 0.288 RESID 82 (L): N 121.043 121.043 121.287 -0.244 RESID 82 (L): HA 4.200 4.200 4.078 0.122 RESID 82 (L): C 174.783 174.783 178.974 -4.191 RESID 82 (L): CA 56.300 56.300 58.116 -1.816 RESID 82 (L): CB 42.106 42.106 40.860 1.246 RESID 82 (L): H 7.687 7.687 8.102 -0.415 RESID 83 (V): N 114.737 114.737 119.273 -4.536 RESID 83 (V): HA 3.980 3.980 3.550 0.430 RESID 83 (V): C 173.634 173.634 177.832 -4.198 RESID 83 (V): CA 62.400 62.400 66.893 -4.493 RESID 83 (V): CB 31.585 31.585 31.246 0.339 RESID 83 (V): H 7.602 7.602 7.904 -0.302 RESID 84 (A): N 124.320 124.320 120.885 3.435 RESID 84 (A): HA 4.150 4.150 3.945 0.205 RESID 84 (A): C 175.746 175.746 179.903 -4.157 RESID 84 (A): CA 53.300 53.300 55.304 -2.005 RESID 84 (A): CB 18.241 18.241 17.853 0.388 RESID 84 (A): H 7.891 7.891 8.489 -0.598 RESID 85 (G): N 106.807 106.807 107.187 -0.380 RESID 85 (G): C 171.752 171.752 175.881 -4.129 RESID 85 (G): CA 45.249 45.249 46.547 -1.298 RESID 85 (G): H 8.204 8.204 7.965 0.239 RESID 86 (L): N 121.266 121.266 122.361 -1.095 RESID 86 (L): HA 4.380 4.380 4.099 0.281 RESID 86 (L): C 173.702 173.702 178.834 -5.132 RESID 86 (L): CA 55.000 55.000 57.485 -2.485 RESID 86 (L): CB 42.298 42.298 41.261 1.037 RESID 86 (L): H 7.718 7.718 7.984 -0.266 RESID 87 (S): N 115.658 115.658 115.918 -0.260 RESID 87 (S): HA 4.370 4.370 4.151 0.219 RESID 87 (S): C 172.479 172.479 176.887 -4.408 RESID 87 (S): CA 57.200 57.200 62.642 -5.442 RESID 87 (S): CB 64.174 64.174 63.152 1.022 RESID 87 (S): H 7.659 7.659 8.106 -0.447 RESID 88 (L): N 123.720 123.720 122.328 1.392 RESID 88 (L): HA 4.600 4.600 4.007 0.593 RESID 88 (L): C 175.932 175.932 179.090 -3.158 RESID 88 (L): CA 57.600 57.600 57.980 -0.380 RESID 88 (L): CB 41.400 41.400 41.927 -0.527 RESID 88 (L): H 8.733 8.733 8.179 0.554 RESID 89 (M): N 116.684 116.684 120.274 -3.590 RESID 89 (M): HA 4.280 4.280 4.161 0.119 RESID 89 (M): C 175.789 175.789 177.896 -2.107 RESID 89 (M): CA 56.915 56.915 58.867 -1.952 RESID 89 (M): CB 31.007 31.007 32.734 -1.727 RESID 89 (M): H 8.342 8.342 8.182 0.160 RESID 90 (M): N 119.182 119.182 118.269 0.913 RESID 90 (M): HA 4.110 4.110 4.174 -0.064 RESID 90 (M): C 175.588 175.588 178.706 -3.118 RESID 90 (M): CA 57.951 57.951 58.634 -0.683 RESID 90 (M): CB 32.226 32.226 31.843 0.383 RESID 90 (M): H 7.720 7.720 8.189 -0.469 RESID 91 (I): N 119.077 119.077 119.933 -0.856 RESID 91 (I): HA 4.110 4.110 3.901 0.209 RESID 91 (I): C 174.634 174.634 177.055 -2.421 RESID 91 (I): CA 64.100 64.100 64.167 -0.067 RESID 91 (I): CB 37.143 37.143 38.450 -1.307 RESID 91 (I): H 7.662 7.662 8.297 -0.635 RESID 92 (L): N 119.646 119.646 120.610 -0.964 RESID 92 (L): HA 4.530 4.530 3.994 0.536 RESID 92 (L): C 175.430 175.430 178.421 -2.991 RESID 92 (L): CA 57.800 57.800 57.495 0.305 RESID 92 (L): CB 40.758 40.758 41.789 -1.031 RESID 92 (L): H 8.142 8.142 7.709 0.433 RESID 93 (R): N 116.394 116.394 118.050 -1.656 RESID 93 (R): HA 4.140 4.140 4.330 -0.190 RESID 93 (R): C 175.961 175.961 178.237 -2.276 RESID 93 (R): CA 59.100 59.100 57.855 1.245 RESID 93 (R): CB 29.404 29.404 30.777 -1.373 RESID 93 (R): H 7.893 7.893 8.102 -0.209 RESID 94 (L): N 119.114 119.114 121.999 -2.885 RESID 94 (L): HA 4.110 4.110 4.128 -0.018 RESID 94 (L): C 175.889 175.889 178.115 -2.226 RESID 94 (L): CA 57.300 57.300 57.868 -0.568 RESID 94 (L): CB 41.296 41.296 41.766 -0.470 RESID 94 (L): H 7.622 7.622 7.720 -0.098 RESID 95 (V): N 117.704 117.704 119.583 -1.879 RESID 95 (V): HA 3.530 3.530 3.722 -0.192 RESID 95 (V): C 175.042 175.042 177.548 -2.506 RESID 95 (V): CA 66.419 66.419 65.604 0.815 RESID 95 (V): CB 31.357 31.357 31.781 -0.424 RESID 95 (V): H 8.026 8.026 7.946 0.080 RESID 96 (L): N 117.185 117.185 115.910 1.275 RESID 96 (L): HA 3.980 3.980 4.390 -0.410 RESID 96 (L): C 176.579 176.579 177.879 -1.300 RESID 96 (L): CA 56.800 56.800 55.410 1.390 RESID 96 (L): CB 40.951 40.951 42.513 -1.562 RESID 96 (L): H 7.893 7.893 7.536 0.357 RESID 97 (L): N 118.471 118.471 121.183 -2.712 RESID 97 (L): HA 4.180 4.180 3.974 0.206 RESID 97 (L): C 175.802 175.802 176.910 -1.108 RESID 97 (L): CA 56.300 56.300 56.019 0.281 RESID 97 (L): CB 41.592 41.592 41.670 -0.078 RESID 97 (L): H 7.545 7.545 8.126 -0.581 RESID 98 (L): N 118.162 118.162 115.320 2.842 RESID 98 (L): HA 4.230 4.230 4.490 -0.260 RESID 98 (L): C 174.174 174.174 176.847 -2.673 RESID 98 (L): CA 56.283 56.283 55.023 1.260 RESID 98 (L): CB 42.362 42.362 42.028 0.334 RESID 98 (L): H 7.688 7.688 7.616 0.072 N HA C CA CB H RESID 3 (L): -1.263 ----- -2.557 2.095 -1.104 0.228 RESID 4 (I): -0.119 -0.106 -2.279 0.895 -0.663 0.051 RESID 5 (G): 0.947 ----- -1.722 0.332 ----- -0.027 RESID 6 (F): -1.434 0.181 -2.195 -1.532 0.080 -0.431 RESID 7 (G): 0.986 ----- -3.927 -0.549 ----- 0.237 RESID 8 (Y): -1.179 0.040 -3.500 -0.262 -0.330 0.348 RESID 9 (A): -0.482 -0.008 -1.045 0.395 0.066 0.028 RESID 10 (A): -1.075 0.065 -3.152 -0.233 -0.659 0.093 RESID 11 (L): 2.026 0.000 -2.116 -0.119 0.143 -0.126 RESID 12 (V): -2.041 0.155 -1.949 -1.686 0.306 -0.264 RESID 13 (T): 1.877 0.654 -2.726 -0.623 -0.777 0.071 RESID 14 (F): -0.924 0.145 -2.657 -0.976 -0.127 0.159 RESID 15 (G): 1.753 ----- -3.820 -0.333 ----- -0.532 RESID 16 (S): -2.393 -0.080 ----- -1.459 -0.121 -0.036 RESID 17 (I): -0.449 0.206 -3.541 -2.050 -0.083 -0.270 RESID 18 (F): -1.070 0.443 -3.744 -2.193 -0.266 -0.411 RESID 19 (G): 1.463 ----- -3.325 0.087 ----- 0.010 RESID 20 (Y): -1.698 0.264 -2.916 -0.446 -0.542 0.070 RESID 21 (K): -1.135 0.287 -3.211 -1.391 -0.724 -0.288 RESID 22 (R): -1.657 ----- -2.979 -0.606 -0.602 -0.515 RESID 23 (R): 0.096 0.325 -2.500 -1.601 0.038 -0.553 RESID 24 (G): 5.071 ----- -1.732 0.772 ----- 0.693 RESID 25 (G): 1.249 ----- -3.786 -0.335 ----- 0.034 RESID 26 (V): -1.914 0.129 0.349 -2.556 0.870 0.281 RESID 27 (P): ----- ----- 1.647 -0.982 ----- ----- RESID 28 (S): 2.493 -0.195 ----- 1.907 ----- -0.252 RESID 29 (L): 2.690 0.114 -2.308 -0.642 1.659 0.179 RESID 30 (I): -2.283 0.648 -1.540 -1.695 0.029 -0.381 RESID 31 (A): 0.079 -0.023 -2.616 0.939 -0.117 0.650 RESID 32 (G): -4.141 ----- -1.515 -0.269 ----- -0.062 RESID 33 (L): 0.248 -0.151 -2.332 -1.286 -0.267 -0.249 RESID 34 (F): 0.445 0.139 -3.199 -2.235 -0.026 0.022 RESID 35 (V): -0.110 0.057 -2.313 -2.628 0.298 -0.111 RESID 36 (G): 1.512 ----- -2.213 -1.024 ----- -0.234 RESID 37 (C): -0.995 0.115 -3.032 -1.516 32.927 0.103 RESID 38 (L): 0.905 0.117 -2.404 -1.622 0.482 -0.263 RESID 39 (A): 0.008 0.118 -1.688 -1.302 -0.272 -0.156 RESID 40 (G): 0.298 ----- -2.820 -0.854 ----- -0.102 RESID 41 (Y): -1.614 -0.121 -2.752 -1.815 -0.518 -0.834 RESID 42 (G): 2.462 ----- -2.716 0.827 ----- 0.102 RESID 43 (A): -2.750 0.173 -3.211 -1.639 0.194 -0.047 RESID 44 (Y): 0.746 0.258 -3.627 -3.080 -0.300 -0.376 RESID 45 (R): 3.498 -0.499 -2.332 0.394 -0.635 -0.230 RESID 46 (V): -4.375 0.321 -2.018 -2.089 -0.696 -0.524 RESID 47 (S): 2.768 0.305 -2.314 -1.826 -0.103 -0.396 RESID 48 (N): -2.533 -0.026 ----- -0.227 0.000 -0.312 RESID 49 (D): -0.157 -0.153 ----- 0.675 -1.232 -0.258 RESID 50 (K): 1.655 0.159 -2.410 -0.483 1.018 -0.423 RESID 51 (R): 1.943 -0.054 -1.784 -0.242 -0.774 -0.092 RESID 52 (D): 3.871 -0.071 -3.288 -0.764 -0.092 -0.211 RESID 53 (V): 1.069 -0.207 -3.961 0.284 0.109 -0.264 RESID 54 (K): 2.379 0.166 -4.140 -3.677 0.066 -0.233 RESID 55 (V): 2.695 0.017 -2.739 -0.738 0.972 0.393 RESID 56 (S): 1.359 0.185 -4.422 -2.349 -0.089 0.349 RESID 57 (L): 0.667 -0.059 -2.392 -0.860 -0.284 -0.107 RESID 58 (F): -0.459 0.274 -2.758 -1.230 -0.312 -0.522 RESID 59 (T): -0.648 0.388 -2.880 -1.093 -1.218 -0.098 RESID 60 (A): -1.187 0.288 -2.440 -0.241 -0.580 -0.496 RESID 61 (F): 0.383 0.025 -1.932 -0.928 -0.441 -0.815 RESID 62 (F): 1.706 -0.059 -2.899 -2.153 -0.191 0.405 RESID 63 (L): -0.228 -0.161 -2.789 -1.365 -0.416 -0.400 RESID 64 (A): -0.786 0.013 -2.718 -0.975 -0.021 -0.128 RESID 65 (T): -0.272 -0.135 ----- 0.851 -0.956 -0.266 RESID 66 (I): -1.065 -0.097 -2.543 0.819 -0.610 -0.380 RESID 67 (M): 0.277 0.019 -1.750 -2.185 -1.812 -0.830 RESID 68 (G): 3.428 ----- -1.787 1.327 ----- -0.032 RESID 69 (V): 1.284 0.421 ----- -0.355 -0.672 -0.654 RESID 70 (R): 1.818 -0.319 ----- -0.031 -0.735 0.363 RESID 71 (F): -2.051 0.323 ----- -1.395 0.217 -0.596 RESID 72 (K): -4.183 ----- ----- 1.426 -3.089 0.127 RESID 73 (R): -1.904 ----- ----- -0.473 -0.119 -0.376 RESID 74 (S): -1.690 ----- ----- 0.099 -1.077 -0.532 RESID 75 (K): -1.706 ----- ----- -0.051 -0.279 -0.292 RESID 77 (I): 2.414 -0.284 ----- 2.789 0.288 0.074 RESID 78 (M): 2.654 ----- ----- -6.424 1.248 -0.021 RESID 79 (P): ----- -0.233 -3.194 -0.293 -0.766 ----- RESID 80 (A): 5.554 0.387 -3.365 -1.149 1.308 -0.218 RESID 81 (G): -0.563 ----- -3.631 -1.633 ----- 0.288 RESID 82 (L): -0.244 0.122 -4.191 -1.816 1.246 -0.415 RESID 83 (V): -4.536 0.430 -4.198 -4.493 0.339 -0.302 RESID 84 (A): 3.435 0.205 -4.157 -2.005 0.388 -0.598 RESID 85 (G): -0.380 ----- -4.129 -1.298 ----- 0.239 RESID 86 (L): -1.095 0.281 -5.132 -2.485 1.037 -0.266 RESID 87 (S): -0.260 0.219 -4.408 -5.442 1.022 -0.447 RESID 88 (L): 1.392 0.593 -3.158 -0.380 -0.527 0.554 RESID 89 (M): -3.590 0.119 -2.107 -1.952 -1.727 0.160 RESID 90 (M): 0.913 -0.064 -3.118 -0.683 0.383 -0.469 RESID 91 (I): -0.856 0.209 -2.421 -0.067 -1.307 -0.635 RESID 92 (L): -0.964 0.536 -2.991 0.305 -1.031 0.433 RESID 93 (R): -1.656 -0.190 -2.276 1.245 -1.373 -0.209 RESID 94 (L): -2.885 -0.018 -2.226 -0.568 -0.470 -0.098 RESID 95 (V): -1.879 -0.192 -2.506 0.815 -0.424 0.080 RESID 96 (L): 1.275 -0.410 -1.300 1.390 -1.562 0.357 RESID 97 (L): -2.712 0.206 -1.108 0.281 -0.078 -0.581 RESID 98 (L): 2.842 -0.260 -2.673 1.260 0.334 0.072 DATA CS_STAT_INFO N RMS: 2.066 ppm Count: 94 Average Difference: -0.002 +/- 2.077 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 100 Average Difference: -0.096 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 2.880 ppm Count: 81 Average Difference: 2.694 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 1.669 ppm Count: 96 Average Difference: 0.772 +/- 1.487 ppm DATA CS_STAT_INFO CB RMS: 3.768 ppm Count: 81 Average Difference: -0.124 +/- 3.790 ppm DATA CS_STAT_INFO HN RMS: 0.360 ppm Count: 94 Average Difference: 0.143 +/- 0.332 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 121.643 -1.107 RESID 2 (D): CA 55.918 55.918 53.410 2.508 RESID 2 (D): CB 37.959 37.959 43.582 -5.623 RESID 2 (D): H 7.863 7.863 8.227 -0.364 RESID 3 (L): N 121.414 121.414 122.100 -0.686 RESID 3 (L): C 176.162 176.162 178.344 -2.182 RESID 3 (L): CA 57.600 57.600 56.118 1.482 RESID 3 (L): CB 41.657 41.657 42.420 -0.763 RESID 3 (L): H 8.285 8.285 8.347 -0.062 RESID 4 (I): N 118.854 118.854 118.309 0.545 RESID 4 (I): HA 3.740 3.740 3.780 -0.040 RESID 4 (I): C 175.228 175.228 177.895 -2.667 RESID 4 (I): CA 64.500 64.500 63.252 1.248 RESID 4 (I): CB 37.102 37.102 38.212 -1.110 RESID 4 (I): H 8.031 8.031 7.893 0.138 RESID 5 (G): N 107.478 107.478 106.077 1.401 RESID 5 (G): C 174.424 174.424 175.757 -1.333 RESID 5 (G): CA 47.059 47.059 46.536 0.523 RESID 5 (G): H 8.148 8.148 8.375 -0.227 RESID 6 (F): N 122.774 122.774 123.894 -1.120 RESID 6 (F): HA 4.480 4.480 4.329 0.151 RESID 6 (F): C 175.113 175.113 177.006 -1.893 RESID 6 (F): CA 60.017 60.017 61.465 -1.448 RESID 6 (F): CB 38.774 38.774 38.392 0.382 RESID 6 (F): H 8.194 8.194 7.948 0.246 RESID 7 (G): N 107.938 107.938 106.536 1.402 RESID 7 (G): C 171.838 171.838 175.756 -3.918 RESID 7 (G): CA 47.100 47.100 47.676 -0.576 RESID 7 (G): H 8.697 8.697 8.645 0.052 RESID 8 (Y): N 121.785 121.785 123.382 -1.597 RESID 8 (Y): HA 4.150 4.150 4.151 -0.001 RESID 8 (Y): C 174.180 174.180 177.685 -3.505 RESID 8 (Y): CA 61.300 61.300 60.105 1.195 RESID 8 (Y): CB 37.959 37.959 38.261 -0.302 RESID 8 (Y): H 8.710 8.710 8.177 0.533 RESID 9 (A): N 120.233 120.233 120.514 -0.281 RESID 9 (A): HA 3.950 3.950 3.837 0.113 RESID 9 (A): C 178.059 178.059 178.916 -0.857 RESID 9 (A): CA 54.872 54.872 54.519 0.353 RESID 9 (A): CB 17.562 17.562 18.009 -0.447 RESID 9 (A): H 7.843 7.843 8.302 -0.459 RESID 10 (A): N 121.797 121.797 122.883 -1.086 RESID 10 (A): HA 3.950 3.950 3.966 -0.016 RESID 10 (A): C 176.191 176.191 179.423 -3.232 RESID 10 (A): CA 54.600 54.600 54.886 -0.286 RESID 10 (A): CB 17.562 17.562 18.294 -0.732 RESID 10 (A): H 8.212 8.212 8.152 0.060 RESID 11 (L): N 119.442 119.442 117.493 1.949 RESID 11 (L): HA 3.937 3.937 4.001 -0.064 RESID 11 (L): C 176.694 176.694 178.879 -2.185 RESID 11 (L): CA 57.800 57.800 57.927 -0.127 RESID 11 (L): CB 41.222 41.222 41.075 0.147 RESID 11 (L): H 8.065 8.065 8.022 0.043 RESID 12 (V): N 118.323 118.323 120.461 -2.138 RESID 12 (V): HA 3.640 3.640 3.508 0.132 RESID 12 (V): C 176.536 176.536 178.541 -2.005 RESID 12 (V): CA 65.400 65.400 66.944 -1.544 RESID 12 (V): CB 31.135 31.135 30.503 0.632 RESID 12 (V): H 8.051 8.051 8.592 -0.541 RESID 13 (T): N 118.298 118.298 116.420 1.878 RESID 13 (T): HA 4.660 4.660 4.009 0.651 RESID 13 (T): C 173.734 173.734 176.730 -2.996 RESID 13 (T): CA 66.300 66.300 66.448 -0.148 RESID 13 (T): CB 67.775 67.775 68.407 -0.632 RESID 13 (T): H 7.944 7.944 7.929 0.015 RESID 14 (F): N 121.328 121.328 122.362 -1.034 RESID 14 (F): HA 4.340 4.340 4.235 0.105 RESID 14 (F): C 174.783 174.783 177.244 -2.461 RESID 14 (F): CA 60.500 60.500 62.162 -1.662 RESID 14 (F): CB 38.626 38.626 38.974 -0.348 RESID 14 (F): H 8.567 8.567 8.392 0.175 RESID 15 (G): N 106.871 106.871 105.219 1.652 RESID 15 (G): C 172.858 172.858 176.836 -3.978 RESID 15 (G): CA 46.900 46.900 47.376 -0.476 RESID 15 (G): H 8.475 8.475 8.980 -0.505 RESID 16 (S): N 116.214 116.214 118.162 -1.948 RESID 16 (S): HA 4.280 4.280 4.297 -0.017 RESID 16 (S): CA 60.300 60.300 61.433 -1.133 RESID 16 (S): CB 62.879 62.879 63.046 -0.167 RESID 16 (S): H 7.963 7.963 7.999 -0.036 RESID 17 (I): N 121.024 121.024 122.322 -1.298 RESID 17 (I): HA 3.946 3.946 3.623 0.323 RESID 17 (I): C 173.935 173.935 178.170 -4.235 RESID 17 (I): CA 63.100 63.100 65.226 -2.126 RESID 17 (I): CB 38.107 38.107 38.056 0.050 RESID 17 (I): H 7.676 7.676 7.970 -0.294 RESID 18 (F): N 117.142 117.142 118.367 -1.225 RESID 18 (F): HA 4.430 4.430 4.179 0.251 RESID 18 (F): C 173.504 173.504 177.619 -4.115 RESID 18 (F): CA 58.500 58.500 61.375 -2.875 RESID 18 (F): CB 38.774 38.774 38.663 0.110 RESID 18 (F): H 7.703 7.703 8.403 -0.700 RESID 19 (G): N 107.303 107.303 105.701 1.602 RESID 19 (G): C 171.593 171.593 174.112 -2.519 RESID 19 (G): CA 45.600 45.600 45.907 -0.307 RESID 19 (G): H 7.722 7.722 7.911 -0.189 RESID 20 (Y): N 119.862 119.862 117.951 1.911 RESID 20 (Y): HA 4.392 4.392 4.141 0.251 RESID 20 (Y): C 173.174 173.174 175.958 -2.784 RESID 20 (Y): CA 58.500 58.500 58.354 0.146 RESID 20 (Y): CB 38.404 38.404 39.115 -0.711 RESID 20 (Y): H 7.880 7.880 7.571 0.309 RESID 21 (K): N 122.335 122.335 123.497 -1.162 RESID 21 (K): HA 4.390 4.390 4.183 0.207 RESID 21 (K): C 173.547 173.547 175.556 -2.009 RESID 21 (K): CA 55.800 55.800 57.542 -1.742 RESID 21 (K): CB 32.396 32.396 32.927 -0.531 RESID 21 (K): H 7.934 7.934 8.508 -0.574 RESID 22 (R): N 120.612 120.612 125.370 -4.758 RESID 22 (R): C 173.547 173.547 177.289 -3.742 RESID 22 (R): CA 55.834 55.834 55.614 0.220 RESID 22 (R): CB 30.101 30.101 31.437 -1.336 RESID 22 (R): H 7.905 7.905 8.317 -0.412 RESID 23 (R): N 121.748 121.748 120.572 1.176 RESID 23 (R): HA 4.310 4.310 4.160 0.150 RESID 23 (R): C 173.863 173.863 176.712 -2.849 RESID 23 (R): CA 55.800 55.800 57.454 -1.654 RESID 23 (R): CB 30.245 30.245 30.161 0.084 RESID 23 (R): H 8.175 8.175 8.734 -0.559 RESID 24 (G): N 109.528 109.528 105.632 3.896 RESID 24 (G): C 171.752 171.752 173.182 -1.430 RESID 24 (G): CA 44.900 44.900 43.981 0.919 RESID 24 (G): H 8.264 8.264 7.948 0.316 RESID 25 (G): N 108.563 108.563 109.298 -0.735 RESID 25 (G): C 171.701 171.701 174.788 -3.087 RESID 25 (G): CA 44.600 44.600 44.507 0.093 RESID 25 (G): H 8.208 8.208 8.049 0.159 RESID 26 (V): N 121.164 121.164 123.096 -1.932 RESID 26 (V): HA 4.010 4.010 3.909 0.101 RESID 26 (V): C 175.888 175.888 175.601 0.287 RESID 26 (V): CA 63.900 63.900 65.384 -1.484 RESID 26 (V): CB 30.690 30.690 31.536 -0.846 RESID 26 (V): H 8.485 8.485 8.371 0.114 RESID 27 (P): C 177.660 177.660 175.819 1.841 RESID 27 (P): CA 61.847 61.847 63.398 -1.551 RESID 28 (S): N 116.023 116.023 115.260 0.763 RESID 28 (S): HA 4.280 4.280 4.656 -0.376 RESID 28 (S): CA 61.100 61.100 59.639 1.461 RESID 28 (S): H 7.948 7.948 8.291 -0.343 RESID 29 (L): N 124.029 124.029 121.810 2.219 RESID 29 (L): HA 4.170 4.170 4.079 0.091 RESID 29 (L): C 176.132 176.132 178.580 -2.448 RESID 29 (L): CA 57.500 57.500 58.116 -0.616 RESID 29 (L): CB 42.038 42.038 41.107 0.931 RESID 29 (L): H 8.201 8.201 7.551 0.650 RESID 30 (I): N 117.098 117.098 118.908 -1.810 RESID 30 (I): HA 4.370 4.370 3.848 0.522 RESID 30 (I): C 176.478 176.478 177.550 -1.072 RESID 30 (I): CA 63.079 63.079 62.438 0.641 RESID 30 (I): CB 36.973 36.973 36.498 0.475 RESID 30 (I): H 7.662 7.662 8.257 -0.595 RESID 31 (A): N 122.447 122.447 123.548 -1.101 RESID 31 (A): HA 4.034 4.034 4.043 -0.009 RESID 31 (A): C 177.067 177.067 179.355 -2.288 RESID 31 (A): CA 55.962 55.962 55.303 0.659 RESID 31 (A): CB 17.856 17.856 18.116 -0.260 RESID 31 (A): H 8.096 8.096 8.101 -0.005 RESID 32 (G): N 104.056 104.056 107.579 -3.523 RESID 32 (G): C 174.251 174.251 176.071 -1.820 RESID 32 (G): CA 46.500 46.500 47.008 -0.508 RESID 32 (G): H 8.123 8.123 8.346 -0.223 RESID 33 (L): N 123.250 123.250 123.133 0.117 RESID 33 (L): HA 3.857 3.857 4.001 -0.144 RESID 33 (L): C 176.033 176.033 178.237 -2.204 RESID 33 (L): CA 56.668 56.668 58.297 -1.629 RESID 33 (L): CB 41.721 41.721 41.975 -0.254 RESID 33 (L): H 7.914 7.914 8.487 -0.573 RESID 34 (F): N 119.757 119.757 118.957 0.800 RESID 34 (F): HA 4.200 4.200 4.077 0.123 RESID 34 (F): C 174.374 174.374 177.506 -3.132 RESID 34 (F): CA 59.876 59.876 62.085 -2.209 RESID 34 (F): CB 38.834 38.834 39.007 -0.173 RESID 34 (F): H 8.287 8.287 8.080 0.207 RESID 35 (V): N 117.791 117.791 118.663 -0.872 RESID 35 (V): HA 3.610 3.610 3.689 -0.079 RESID 35 (V): C 176.205 176.205 178.440 -2.235 RESID 35 (V): CA 64.559 64.559 66.743 -2.184 RESID 35 (V): CB 31.432 31.432 31.400 0.032 RESID 35 (V): H 8.235 8.235 8.378 -0.143 RESID 36 (G): N 108.551 108.551 107.164 1.387 RESID 36 (G): C 173.749 173.749 175.794 -2.045 RESID 36 (G): CA 46.083 46.083 47.069 -0.986 RESID 36 (G): H 8.178 8.178 8.539 -0.361 RESID 37 (C): N 121.173 121.173 122.263 -1.090 RESID 37 (C): HA 4.180 4.180 4.208 -0.028 RESID 37 (C): C 173.710 173.710 176.528 -2.818 RESID 37 (C): CA 63.000 63.000 63.909 -0.909 RESID 37 (C): CB 60.283 60.283 27.889 32.394 RESID 37 (C): H 8.253 8.253 8.170 0.083 RESID 38 (L): N 120.283 120.283 120.414 -0.131 RESID 38 (L): HA 4.060 4.060 4.172 -0.112 RESID 38 (L): C 176.679 176.679 177.839 -1.160 RESID 38 (L): CA 56.027 56.027 58.048 -2.022 RESID 38 (L): CB 41.464 41.464 40.974 0.490 RESID 38 (L): H 7.965 7.965 8.627 -0.662 RESID 39 (A): N 122.249 122.249 122.042 0.207 RESID 39 (A): HA 4.142 4.142 4.105 0.037 RESID 39 (A): C 177.915 177.915 179.673 -1.758 RESID 39 (A): CA 53.717 53.717 55.203 -1.486 RESID 39 (A): CB 17.985 17.985 18.195 -0.209 RESID 39 (A): H 8.066 8.066 7.994 0.072 RESID 40 (G): N 107.377 107.377 107.377 0.000 RESID 40 (G): C 172.527 172.527 175.787 -3.260 RESID 40 (G): CA 45.450 45.450 46.959 -1.509 RESID 40 (G): H 8.172 8.172 8.165 0.007 RESID 41 (Y): N 122.409 122.409 123.117 -0.708 RESID 41 (Y): HA 3.799 3.799 4.271 -0.472 RESID 41 (Y): C 174.208 174.208 177.906 -3.698 RESID 41 (Y): CA 59.245 59.245 60.953 -1.708 RESID 41 (Y): CB 37.936 37.936 38.501 -0.565 RESID 41 (Y): H 7.800 7.800 8.396 -0.596 RESID 42 (G): N 106.935 106.935 107.181 -0.246 RESID 42 (G): C 172.642 172.642 175.248 -2.606 RESID 42 (G): CA 46.265 46.265 45.647 0.618 RESID 42 (G): H 8.199 8.199 7.873 0.326 RESID 43 (A): N 123.018 123.018 123.775 -0.757 RESID 43 (A): HA 4.150 4.150 4.051 0.099 RESID 43 (A): C 176.398 176.398 178.869 -2.471 RESID 43 (A): CA 52.883 52.883 54.354 -1.471 RESID 43 (A): CB 18.241 18.241 18.893 -0.652 RESID 43 (A): H 7.758 7.758 7.954 -0.196 RESID 44 (Y): N 119.664 119.664 116.130 3.534 RESID 44 (Y): HA 4.318 4.318 4.029 0.289 RESID 44 (Y): C 174.180 174.180 175.280 -1.100 RESID 44 (Y): CA 58.593 58.593 61.491 -2.898 RESID 44 (Y): CB 38.192 38.192 37.096 1.095 RESID 44 (Y): H 7.920 7.920 8.427 -0.507 RESID 45 (R): N 119.516 119.516 118.622 0.894 RESID 45 (R): HA 3.930 3.930 4.473 -0.543 RESID 45 (R): C 174.423 174.423 175.795 -1.372 RESID 45 (R): CA 56.027 56.027 55.523 0.504 RESID 45 (R): CB 30.173 30.173 31.810 -1.637 RESID 45 (R): H 7.956 7.956 8.415 -0.459 RESID 46 (V): N 116.437 116.437 119.036 -2.599 RESID 46 (V): HA 4.060 4.060 3.961 0.099 RESID 46 (V): C 173.806 173.806 175.141 -1.335 RESID 46 (V): CA 62.300 62.300 63.481 -1.181 RESID 46 (V): CB 31.521 31.521 31.787 -0.266 RESID 46 (V): H 7.489 7.489 7.017 0.472 RESID 47 (S): N 117.185 117.185 112.884 4.301 RESID 47 (S): HA 4.401 4.401 4.589 -0.188 RESID 47 (S): C 172.074 172.074 175.372 -3.298 RESID 47 (S): CA 58.133 58.133 57.863 0.270 RESID 47 (S): CB 63.468 63.468 64.405 -0.937 RESID 47 (S): H 7.728 7.728 7.324 0.404 RESID 48 (N): N 121.049 121.049 125.876 -4.827 RESID 48 (N): HA 4.590 4.590 4.370 0.220 RESID 48 (N): CA 53.600 53.600 55.771 -2.171 RESID 48 (N): CB 38.641 38.641 37.239 1.402 RESID 48 (N): H 8.228 8.228 8.744 -0.516 RESID 49 (D): N 120.276 120.276 120.985 -0.709 RESID 49 (D): HA 4.530 4.530 4.600 -0.070 RESID 49 (D): CA 54.202 54.202 55.212 -1.010 RESID 49 (D): CB 40.374 40.374 41.294 -0.920 RESID 49 (D): H 8.192 8.192 8.181 0.011 RESID 50 (K): N 120.660 120.660 116.615 4.045 RESID 50 (K): HA 4.200 4.200 4.404 -0.204 RESID 50 (K): C 173.474 173.474 174.483 -1.009 RESID 50 (K): CA 56.300 56.300 54.906 1.394 RESID 50 (K): CB 32.034 32.034 35.539 -3.505 RESID 50 (K): H 8.003 8.003 7.408 0.595 RESID 51 (R): N 121.278 121.278 120.649 0.629 RESID 51 (R): HA 4.200 4.200 4.209 -0.009 RESID 51 (R): C 173.303 173.303 175.561 -2.258 RESID 51 (R): CA 56.283 56.283 57.166 -0.883 RESID 51 (R): CB 30.238 30.238 30.442 -0.204 RESID 51 (R): H 8.091 8.091 8.499 -0.408 RESID 52 (D): N 121.185 121.185 121.405 -0.220 RESID 52 (D): HA 4.615 4.615 4.649 -0.034 RESID 52 (D): C 173.777 173.777 177.785 -4.008 RESID 52 (D): CA 53.979 53.979 56.092 -2.113 RESID 52 (D): CB 40.245 40.245 41.651 -1.406 RESID 52 (D): H 8.261 8.261 8.506 -0.245 RESID 53 (V): N 121.902 121.902 120.449 1.453 RESID 53 (V): HA 3.950 3.950 3.788 0.162 RESID 53 (V): C 173.279 173.279 177.257 -3.978 RESID 53 (V): CA 63.176 63.176 64.650 -1.474 RESID 53 (V): CB 32.099 32.099 31.041 1.058 RESID 53 (V): H 7.997 7.997 8.130 -0.133 RESID 54 (K): N 123.522 123.522 119.709 3.813 RESID 54 (K): HA 4.260 4.260 4.076 0.184 RESID 54 (K): C 174.481 174.481 178.166 -3.685 RESID 54 (K): CA 56.347 56.347 59.621 -3.275 RESID 54 (K): CB 32.099 32.099 32.291 -0.192 RESID 54 (K): H 8.054 8.054 7.646 0.408 RESID 55 (V): N 120.647 120.647 119.653 0.994 RESID 55 (V): HA 3.947 3.947 4.010 -0.063 RESID 55 (V): C 174.955 174.955 178.129 -3.174 RESID 55 (V): CA 64.600 64.600 63.959 0.641 RESID 55 (V): CB 31.877 31.877 31.217 0.660 RESID 55 (V): H 8.225 8.225 8.197 0.028 RESID 56 (S): N 117.785 117.785 117.021 0.764 RESID 56 (S): HA 4.390 4.390 4.276 0.114 RESID 56 (S): C 172.300 172.300 176.514 -4.214 RESID 56 (S): CA 60.000 60.000 62.088 -2.088 RESID 56 (S): CB 62.879 62.879 62.983 -0.104 RESID 56 (S): H 8.260 8.260 7.859 0.401 RESID 57 (L): N 123.318 123.318 122.648 0.670 RESID 57 (L): HA 4.090 4.090 4.193 -0.103 RESID 57 (L): C 175.932 175.932 177.879 -1.947 RESID 57 (L): CA 57.502 57.502 58.233 -0.731 RESID 57 (L): CB 41.721 41.721 41.988 -0.267 RESID 57 (L): H 8.091 8.091 8.120 -0.029 RESID 58 (F): N 118.020 118.020 118.805 -0.785 RESID 58 (F): HA 4.330 4.330 4.046 0.284 RESID 58 (F): C 174.912 174.912 177.314 -2.402 RESID 58 (F): CA 60.600 60.600 62.053 -1.453 RESID 58 (F): CB 38.552 38.552 38.864 -0.312 RESID 58 (F): H 8.066 8.066 8.606 -0.540 RESID 59 (T): N 115.324 115.324 116.288 -0.964 RESID 59 (T): HA 4.310 4.310 3.972 0.338 RESID 59 (T): C 173.380 173.380 176.225 -2.845 RESID 59 (T): CA 66.313 66.313 67.703 -1.390 RESID 59 (T): CB 67.700 67.700 68.667 -0.967 RESID 59 (T): H 8.287 8.287 8.114 0.173 RESID 60 (A): N 123.621 123.621 124.671 -1.050 RESID 60 (A): HA 4.280 4.280 4.101 0.179 RESID 60 (A): C 176.978 176.978 179.941 -2.963 RESID 60 (A): CA 55.100 55.100 55.075 0.025 RESID 60 (A): CB 17.728 17.728 18.288 -0.560 RESID 60 (A): H 7.983 7.983 8.036 -0.053 RESID 61 (F): N 118.520 118.520 118.649 -0.129 RESID 61 (F): HA 4.260 4.260 4.160 0.100 RESID 61 (F): C 175.369 175.369 177.358 -1.989 RESID 61 (F): CA 60.179 60.179 61.531 -1.352 RESID 61 (F): CB 38.706 38.706 39.120 -0.414 RESID 61 (F): H 8.007 8.007 8.905 -0.898 RESID 62 (F): N 122.314 122.314 120.251 2.063 RESID 62 (F): HA 4.000 4.000 3.975 0.025 RESID 62 (F): C 174.697 174.697 177.550 -2.853 RESID 62 (F): CA 60.517 60.517 62.618 -2.102 RESID 62 (F): CB 38.770 38.770 38.961 -0.191 RESID 62 (F): H 8.546 8.546 8.106 0.440 RESID 63 (L): N 119.399 119.399 119.803 -0.404 RESID 63 (L): HA 3.870 3.870 3.901 -0.031 RESID 63 (L): C 175.774 175.774 177.995 -2.221 RESID 63 (L): CA 56.925 56.925 58.178 -1.253 RESID 63 (L): CB 41.207 41.207 41.651 -0.444 RESID 63 (L): H 8.396 8.396 8.829 -0.433 RESID 64 (A): N 120.221 120.221 120.849 -0.628 RESID 64 (A): HA 3.960 3.960 3.853 0.107 RESID 64 (A): C 177.267 177.267 179.674 -2.407 RESID 64 (A): CA 54.600 54.600 55.493 -0.893 RESID 64 (A): CB 17.784 17.784 17.747 0.037 RESID 64 (A): H 8.025 8.025 8.006 0.019 RESID 65 (T): N 113.648 113.648 114.546 -0.898 RESID 65 (T): HA 3.980 3.980 3.909 0.071 RESID 65 (T): CA 66.291 66.291 66.595 -0.304 RESID 65 (T): CB 67.914 67.914 68.550 -0.636 RESID 65 (T): H 7.717 7.717 7.839 -0.122 RESID 66 (I): N 120.291 120.291 121.547 -1.256 RESID 66 (I): HA 3.740 3.740 3.621 0.119 RESID 66 (I): C 174.951 174.951 177.396 -2.445 RESID 66 (I): CA 64.880 64.880 64.047 0.833 RESID 66 (I): CB 37.166 37.166 37.448 -0.282 RESID 66 (I): H 7.738 7.738 7.934 -0.196 RESID 67 (M): N 117.618 117.618 117.682 -0.064 RESID 67 (M): HA 4.220 4.220 4.228 -0.008 RESID 67 (M): C 175.142 175.142 176.988 -1.846 RESID 67 (M): CA 56.723 56.723 57.393 -0.670 RESID 67 (M): CB 31.951 31.951 33.467 -1.516 RESID 67 (M): H 7.823 7.823 8.407 -0.584 RESID 68 (G): N 107.110 107.110 104.118 2.992 RESID 68 (G): C 172.260 172.260 174.613 -2.353 RESID 68 (G): CA 45.800 45.800 44.526 1.274 RESID 68 (G): H 7.937 7.937 8.034 -0.097 RESID 69 (V): N 120.431 120.431 118.243 2.188 RESID 69 (V): HA 4.220 4.220 3.571 0.649 RESID 69 (V): CA 63.900 63.900 65.193 -1.293 RESID 69 (V): CB 31.506 31.506 31.776 -0.270 RESID 69 (V): H 7.697 7.697 8.039 -0.342 RESID 70 (R): N 121.420 121.420 118.771 2.649 RESID 70 (R): HA 3.810 3.810 4.050 -0.240 RESID 70 (R): CA 56.400 56.400 57.047 -0.647 RESID 70 (R): CB 30.097 30.097 30.728 -0.631 RESID 70 (R): H 7.889 7.889 7.561 0.328 RESID 71 (F): N 119.949 119.949 124.884 -4.935 RESID 71 (F): HA 4.510 4.510 4.014 0.496 RESID 71 (F): CA 58.600 58.600 61.296 -2.696 RESID 71 (F): CB 39.145 39.145 39.302 -0.157 RESID 71 (F): H 8.101 8.101 8.634 -0.533 RESID 72 (K): N 122.193 122.193 115.954 6.239 RESID 72 (K): CA 56.800 56.800 58.730 -1.930 RESID 72 (K): CB 32.322 32.322 31.486 0.836 RESID 72 (K): H 8.090 8.090 8.304 -0.214 RESID 73 (R): N 119.650 119.650 118.206 1.444 RESID 73 (R): CA 56.089 56.089 56.297 -0.207 RESID 73 (R): CB 30.171 30.171 31.769 -1.598 RESID 73 (R): H 8.052 8.052 8.351 -0.299 RESID 74 (S): N 115.734 115.734 113.455 2.279 RESID 74 (S): CA 58.355 58.355 57.792 0.563 RESID 74 (S): CB 63.404 63.404 64.499 -1.095 RESID 74 (S): H 7.912 7.912 7.669 0.243 RESID 75 (K): N 122.370 122.370 121.144 1.226 RESID 75 (K): CA 56.135 56.135 56.764 -0.629 RESID 75 (K): CB 32.175 32.175 31.550 0.625 RESID 75 (K): H 8.067 8.067 8.443 -0.376 RESID 77 (I): N 119.592 119.592 112.296 7.296 RESID 77 (I): HA 3.810 3.810 4.382 -0.572 RESID 77 (I): CA 64.900 64.900 61.163 3.737 RESID 77 (I): CB 39.145 39.145 38.768 0.377 RESID 77 (I): H 7.837 7.837 7.836 0.001 RESID 78 (M): N 121.645 121.645 120.608 1.037 RESID 78 (M): CA 52.982 52.982 58.654 -5.672 RESID 78 (M): CB 32.173 32.173 31.229 0.944 RESID 78 (M): H 7.950 7.950 7.516 0.434 RESID 79 (P): HA 4.140 4.140 4.380 -0.240 RESID 79 (P): C 173.921 173.921 177.250 -3.329 RESID 79 (P): CA 62.800 62.800 62.967 -0.167 RESID 79 (P): CB 31.136 31.136 32.032 -0.896 RESID 80 (A): N 124.431 124.431 118.936 5.495 RESID 80 (A): HA 4.400 4.400 4.078 0.322 RESID 80 (A): C 176.234 176.234 179.558 -3.324 RESID 80 (A): CA 53.300 53.300 54.364 -1.063 RESID 80 (A): CB 18.498 18.498 17.280 1.218 RESID 80 (A): H 8.320 8.320 8.599 -0.279 RESID 81 (G): N 106.834 106.834 107.125 -0.291 RESID 81 (G): C 172.398 172.398 175.945 -3.547 RESID 81 (G): CA 45.600 45.600 47.035 -1.435 RESID 81 (G): H 8.458 8.458 8.071 0.387 RESID 82 (L): N 121.043 121.043 121.226 -0.183 RESID 82 (L): HA 4.200 4.200 4.042 0.158 RESID 82 (L): C 174.783 174.783 178.925 -4.142 RESID 82 (L): CA 56.300 56.300 58.208 -1.908 RESID 82 (L): CB 42.106 42.106 40.978 1.128 RESID 82 (L): H 7.687 7.687 8.078 -0.391 RESID 83 (V): N 114.737 114.737 119.146 -4.409 RESID 83 (V): HA 3.980 3.980 3.622 0.358 RESID 83 (V): C 173.634 173.634 177.889 -4.255 RESID 83 (V): CA 62.400 62.400 66.940 -4.540 RESID 83 (V): CB 31.585 31.585 31.334 0.251 RESID 83 (V): H 7.602 7.602 8.014 -0.412 RESID 84 (A): N 124.320 124.320 121.009 3.311 RESID 84 (A): HA 4.150 4.150 3.982 0.168 RESID 84 (A): C 175.746 175.746 179.950 -4.204 RESID 84 (A): CA 53.300 53.300 55.358 -2.058 RESID 84 (A): CB 18.241 18.241 17.914 0.327 RESID 84 (A): H 7.891 7.891 8.265 -0.374 RESID 85 (G): N 106.807 106.807 107.238 -0.431 RESID 85 (G): C 171.752 171.752 175.833 -4.081 RESID 85 (G): CA 45.249 45.249 46.573 -1.324 RESID 85 (G): H 8.204 8.204 8.048 0.156 RESID 86 (L): N 121.266 121.266 122.632 -1.366 RESID 86 (L): HA 4.380 4.380 4.104 0.276 RESID 86 (L): C 173.702 173.702 179.055 -5.353 RESID 86 (L): CA 55.000 55.000 57.604 -2.604 RESID 86 (L): CB 42.298 42.298 41.088 1.210 RESID 86 (L): H 7.718 7.718 8.053 -0.335 RESID 87 (S): N 115.658 115.658 115.700 -0.042 RESID 87 (S): HA 4.370 4.370 4.272 0.098 RESID 87 (S): C 172.479 172.479 176.924 -4.445 RESID 87 (S): CA 57.200 57.200 61.774 -4.574 RESID 87 (S): CB 64.174 64.174 62.901 1.274 RESID 87 (S): H 7.659 7.659 8.193 -0.534 RESID 88 (L): N 123.720 123.720 122.919 0.801 RESID 88 (L): HA 4.600 4.600 4.063 0.537 RESID 88 (L): C 175.932 175.932 179.412 -3.480 RESID 88 (L): CA 57.600 57.600 57.823 -0.223 RESID 88 (L): CB 41.400 41.400 41.251 0.149 RESID 88 (L): H 8.733 8.733 8.157 0.576 RESID 89 (M): N 116.684 116.684 119.833 -3.149 RESID 89 (M): HA 4.280 4.280 4.234 0.046 RESID 89 (M): C 175.789 175.789 178.298 -2.509 RESID 89 (M): CA 56.915 56.915 57.516 -0.601 RESID 89 (M): CB 31.007 31.007 31.805 -0.798 RESID 89 (M): H 8.342 8.342 8.469 -0.127 RESID 90 (M): N 119.182 119.182 120.073 -0.891 RESID 90 (M): HA 4.110 4.110 4.099 0.011 RESID 90 (M): C 175.588 175.588 179.114 -3.526 RESID 90 (M): CA 57.951 57.951 59.340 -1.389 RESID 90 (M): CB 32.226 32.226 32.382 -0.156 RESID 90 (M): H 7.720 7.720 8.086 -0.366 RESID 91 (I): N 119.077 119.077 119.859 -0.782 RESID 91 (I): HA 4.110 4.110 3.852 0.258 RESID 91 (I): C 174.634 174.634 177.030 -2.396 RESID 91 (I): CA 64.100 64.100 64.579 -0.479 RESID 91 (I): CB 37.143 37.143 38.371 -1.228 RESID 91 (I): H 7.662 7.662 8.206 -0.544 RESID 92 (L): N 119.646 119.646 120.633 -0.987 RESID 92 (L): HA 4.530 4.530 3.957 0.573 RESID 92 (L): C 175.430 175.430 178.015 -2.585 RESID 92 (L): CA 57.800 57.800 57.720 0.080 RESID 92 (L): CB 40.758 40.758 41.792 -1.034 RESID 92 (L): H 8.142 8.142 7.738 0.404 RESID 93 (R): N 116.394 116.394 117.171 -0.777 RESID 93 (R): HA 4.140 4.140 4.328 -0.188 RESID 93 (R): C 175.961 175.961 178.743 -2.782 RESID 93 (R): CA 59.100 59.100 58.056 1.044 RESID 93 (R): CB 29.404 29.404 30.918 -1.514 RESID 93 (R): H 7.893 7.893 7.932 -0.039 RESID 94 (L): N 119.114 119.114 121.845 -2.731 RESID 94 (L): HA 4.110 4.110 4.139 -0.029 RESID 94 (L): C 175.889 175.889 178.402 -2.513 RESID 94 (L): CA 57.300 57.300 57.683 -0.383 RESID 94 (L): CB 41.296 41.296 41.971 -0.675 RESID 94 (L): H 7.622 7.622 7.806 -0.184 RESID 95 (V): N 117.704 117.704 119.704 -2.000 RESID 95 (V): HA 3.530 3.530 3.722 -0.192 RESID 95 (V): C 175.042 175.042 177.373 -2.331 RESID 95 (V): CA 66.419 66.419 65.657 0.762 RESID 95 (V): CB 31.357 31.357 31.954 -0.597 RESID 95 (V): H 8.026 8.026 8.350 -0.324 RESID 96 (L): N 117.185 117.185 112.880 4.305 RESID 96 (L): HA 3.980 3.980 4.486 -0.506 RESID 96 (L): C 176.579 176.579 177.448 -0.869 RESID 96 (L): CA 56.800 56.800 54.553 2.247 RESID 96 (L): CB 40.951 40.951 42.588 -1.637 RESID 96 (L): H 7.893 7.893 7.532 0.361 RESID 97 (L): N 118.471 118.471 118.828 -0.357 RESID 97 (L): HA 4.180 4.180 3.846 0.334 RESID 97 (L): C 175.802 175.802 176.808 -1.006 RESID 97 (L): CA 56.300 56.300 55.681 0.619 RESID 97 (L): CB 41.592 41.592 41.300 0.292 RESID 97 (L): H 7.545 7.545 7.453 0.092 RESID 98 (L): N 118.162 118.162 117.923 0.239 RESID 98 (L): HA 4.230 4.230 4.201 0.029 RESID 98 (L): C 174.174 174.174 177.871 -3.697 RESID 98 (L): CA 56.283 56.283 55.153 1.130 RESID 98 (L): CB 42.362 42.362 42.466 -0.104 RESID 98 (L): H 7.688 7.688 8.125 -0.437 N HA C CA CB H RESID 3 (L): -0.686 ----- -2.182 1.482 -0.763 -0.062 RESID 4 (I): 0.545 -0.040 -2.667 1.248 -1.110 0.138 RESID 5 (G): 1.401 ----- -1.333 0.523 ----- -0.227 RESID 6 (F): -1.120 0.151 -1.893 -1.448 0.382 0.246 RESID 7 (G): 1.402 ----- -3.918 -0.576 ----- 0.052 RESID 8 (Y): -1.597 -0.001 -3.505 1.195 -0.302 0.533 RESID 9 (A): -0.281 0.113 -0.857 0.353 -0.447 -0.459 RESID 10 (A): -1.086 -0.016 -3.232 -0.286 -0.732 0.060 RESID 11 (L): 1.949 -0.064 -2.185 -0.127 0.147 0.043 RESID 12 (V): -2.138 0.132 -2.005 -1.544 0.632 -0.541 RESID 13 (T): 1.878 0.651 -2.996 -0.148 -0.632 0.015 RESID 14 (F): -1.034 0.105 -2.461 -1.662 -0.348 0.175 RESID 15 (G): 1.652 ----- -3.978 -0.476 ----- -0.505 RESID 16 (S): -1.948 -0.017 ----- -1.133 -0.167 -0.036 RESID 17 (I): -1.298 0.323 -4.235 -2.126 0.050 -0.294 RESID 18 (F): -1.225 0.251 -4.115 -2.875 0.110 -0.700 RESID 19 (G): 1.602 ----- -2.519 -0.307 ----- -0.189 RESID 20 (Y): 1.911 0.251 -2.784 0.146 -0.711 0.309 RESID 21 (K): -1.162 0.207 -2.009 -1.742 -0.531 -0.574 RESID 22 (R): -4.758 ----- -3.742 0.220 -1.336 -0.412 RESID 23 (R): 1.176 0.150 -2.849 -1.654 0.084 -0.559 RESID 24 (G): 3.896 ----- -1.430 0.919 ----- 0.316 RESID 25 (G): -0.735 ----- -3.087 0.093 ----- 0.159 RESID 26 (V): -1.932 0.101 0.287 -1.484 -0.846 0.114 RESID 27 (P): ----- ----- 1.841 -1.551 ----- ----- RESID 28 (S): 0.763 -0.376 ----- 1.461 ----- -0.343 RESID 29 (L): 2.219 0.091 -2.448 -0.616 0.931 0.650 RESID 30 (I): -1.810 0.522 -1.072 0.641 0.475 -0.595 RESID 31 (A): -1.101 -0.009 -2.288 0.659 -0.260 -0.005 RESID 32 (G): -3.523 ----- -1.820 -0.508 ----- -0.223 RESID 33 (L): 0.117 -0.144 -2.204 -1.629 -0.254 -0.573 RESID 34 (F): 0.800 0.123 -3.132 -2.209 -0.173 0.207 RESID 35 (V): -0.872 -0.079 -2.235 -2.184 0.032 -0.143 RESID 36 (G): 1.387 ----- -2.045 -0.986 ----- -0.361 RESID 37 (C): -1.090 -0.028 -2.818 -0.909 32.394 0.083 RESID 38 (L): -0.131 -0.112 -1.160 -2.022 0.490 -0.662 RESID 39 (A): 0.207 0.037 -1.758 -1.486 -0.209 0.072 RESID 40 (G): 0.000 ----- -3.260 -1.509 ----- 0.007 RESID 41 (Y): -0.708 -0.472 -3.698 -1.708 -0.565 -0.596 RESID 42 (G): -0.246 ----- -2.606 0.618 ----- 0.326 RESID 43 (A): -0.757 0.099 -2.471 -1.471 -0.652 -0.196 RESID 44 (Y): 3.534 0.289 -1.100 -2.898 1.095 -0.507 RESID 45 (R): 0.894 -0.543 -1.372 0.504 -1.637 -0.459 RESID 46 (V): -2.599 0.099 -1.335 -1.181 -0.266 0.472 RESID 47 (S): 4.301 -0.188 -3.298 0.270 -0.937 0.404 RESID 48 (N): -4.827 0.220 ----- -2.171 1.402 -0.516 RESID 49 (D): -0.709 -0.070 ----- -1.010 -0.920 0.011 RESID 50 (K): 4.045 -0.204 -1.009 1.394 -3.505 0.595 RESID 51 (R): 0.629 -0.009 -2.258 -0.883 -0.204 -0.408 RESID 52 (D): -0.220 -0.034 -4.008 -2.113 -1.406 -0.245 RESID 53 (V): 1.453 0.162 -3.978 -1.474 1.058 -0.133 RESID 54 (K): 3.813 0.184 -3.685 -3.275 -0.192 0.408 RESID 55 (V): 0.994 -0.063 -3.174 0.641 0.660 0.028 RESID 56 (S): 0.764 0.114 -4.214 -2.088 -0.104 0.401 RESID 57 (L): 0.670 -0.103 -1.947 -0.731 -0.267 -0.029 RESID 58 (F): -0.785 0.284 -2.402 -1.453 -0.312 -0.540 RESID 59 (T): -0.964 0.338 -2.845 -1.390 -0.967 0.173 RESID 60 (A): -1.050 0.179 -2.963 0.025 -0.560 -0.053 RESID 61 (F): -0.129 0.100 -1.989 -1.352 -0.414 -0.898 RESID 62 (F): 2.063 0.025 -2.853 -2.102 -0.191 0.440 RESID 63 (L): -0.404 -0.031 -2.221 -1.253 -0.444 -0.433 RESID 64 (A): -0.628 0.107 -2.407 -0.893 0.037 0.019 RESID 65 (T): -0.898 0.071 ----- -0.304 -0.636 -0.122 RESID 66 (I): -1.256 0.119 -2.445 0.833 -0.282 -0.196 RESID 67 (M): -0.064 -0.008 -1.846 -0.670 -1.516 -0.584 RESID 68 (G): 2.992 ----- -2.353 1.274 ----- -0.097 RESID 69 (V): 2.188 0.649 ----- -1.293 -0.270 -0.342 RESID 70 (R): 2.649 -0.240 ----- -0.647 -0.631 0.328 RESID 71 (F): -4.935 0.496 ----- -2.696 -0.157 -0.533 RESID 72 (K): 6.239 ----- ----- -1.930 0.836 -0.214 RESID 73 (R): 1.444 ----- ----- -0.207 -1.598 -0.299 RESID 74 (S): 2.279 ----- ----- 0.563 -1.095 0.243 RESID 75 (K): 1.226 ----- ----- -0.629 0.625 -0.376 RESID 77 (I): 7.296 -0.572 ----- 3.737 0.377 0.001 RESID 78 (M): 1.037 ----- ----- -5.672 0.944 0.434 RESID 79 (P): ----- -0.240 -3.329 -0.167 -0.896 ----- RESID 80 (A): 5.495 0.322 -3.324 -1.063 1.218 -0.279 RESID 81 (G): -0.291 ----- -3.547 -1.435 ----- 0.387 RESID 82 (L): -0.183 0.158 -4.142 -1.908 1.128 -0.391 RESID 83 (V): -4.409 0.358 -4.255 -4.540 0.251 -0.412 RESID 84 (A): 3.311 0.168 -4.204 -2.058 0.327 -0.374 RESID 85 (G): -0.431 ----- -4.081 -1.324 ----- 0.156 RESID 86 (L): -1.366 0.276 -5.353 -2.604 1.210 -0.335 RESID 87 (S): -0.042 0.098 -4.445 -4.574 1.274 -0.534 RESID 88 (L): 0.801 0.537 -3.480 -0.223 0.149 0.576 RESID 89 (M): -3.149 0.046 -2.509 -0.601 -0.798 -0.127 RESID 90 (M): -0.891 0.011 -3.526 -1.389 -0.156 -0.366 RESID 91 (I): -0.782 0.258 -2.396 -0.479 -1.228 -0.544 RESID 92 (L): -0.987 0.573 -2.585 0.080 -1.034 0.404 RESID 93 (R): -0.777 -0.188 -2.782 1.044 -1.514 -0.039 RESID 94 (L): -2.731 -0.029 -2.513 -0.383 -0.675 -0.184 RESID 95 (V): -2.000 -0.192 -2.331 0.762 -0.597 -0.324 RESID 96 (L): 4.305 -0.506 -0.869 2.247 -1.637 0.361 RESID 97 (L): -0.357 0.334 -1.006 0.619 0.292 0.092 RESID 98 (L): 0.239 0.029 -3.697 1.130 -0.104 -0.437 DATA CS_STAT_INFO N RMS: 2.246 ppm Count: 94 Average Difference: -0.185 +/- 2.250 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 100 Average Difference: -0.075 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 2.866 ppm Count: 81 Average Difference: 2.629 +/- 1.148 ppm DATA CS_STAT_INFO CA RMS: 1.665 ppm Count: 96 Average Difference: 0.753 +/- 1.493 ppm DATA CS_STAT_INFO CB RMS: 3.753 ppm Count: 81 Average Difference: -0.072 +/- 3.776 ppm DATA CS_STAT_INFO HN RMS: 0.371 ppm Count: 94 Average Difference: 0.112 +/- 0.356 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 118.410 2.126 RESID 2 (D): CA 55.918 55.918 54.548 1.369 RESID 2 (D): CB 37.959 37.959 41.209 -3.251 RESID 2 (D): H 7.863 7.863 8.036 -0.173 RESID 3 (L): N 121.414 121.414 121.419 -0.005 RESID 3 (L): C 176.162 176.162 179.289 -3.127 RESID 3 (L): CA 57.600 57.600 56.081 1.519 RESID 3 (L): CB 41.657 41.657 42.096 -0.439 RESID 3 (L): H 8.285 8.285 7.860 0.425 RESID 4 (I): N 118.854 118.854 118.646 0.208 RESID 4 (I): HA 3.740 3.740 3.857 -0.117 RESID 4 (I): C 175.228 175.228 177.631 -2.403 RESID 4 (I): CA 64.500 64.500 63.594 0.906 RESID 4 (I): CB 37.102 37.102 37.915 -0.813 RESID 4 (I): H 8.031 8.031 7.852 0.179 RESID 5 (G): N 107.478 107.478 106.359 1.119 RESID 5 (G): C 174.424 174.424 176.071 -1.647 RESID 5 (G): CA 47.059 47.059 46.710 0.349 RESID 5 (G): H 8.148 8.148 8.223 -0.075 RESID 6 (F): N 122.774 122.774 123.721 -0.947 RESID 6 (F): HA 4.480 4.480 4.239 0.241 RESID 6 (F): C 175.113 175.113 177.191 -2.078 RESID 6 (F): CA 60.017 60.017 61.795 -1.778 RESID 6 (F): CB 38.774 38.774 38.530 0.244 RESID 6 (F): H 8.194 8.194 8.568 -0.374 RESID 7 (G): N 107.938 107.938 106.723 1.215 RESID 7 (G): C 171.838 171.838 175.658 -3.820 RESID 7 (G): CA 47.100 47.100 47.599 -0.499 RESID 7 (G): H 8.697 8.697 8.642 0.055 RESID 8 (Y): N 121.785 121.785 123.018 -1.233 RESID 8 (Y): HA 4.150 4.150 4.121 0.029 RESID 8 (Y): C 174.180 174.180 177.713 -3.533 RESID 8 (Y): CA 61.300 61.300 61.567 -0.267 RESID 8 (Y): CB 37.959 37.959 38.310 -0.352 RESID 8 (Y): H 8.710 8.710 8.415 0.295 RESID 9 (A): N 120.233 120.233 120.899 -0.666 RESID 9 (A): HA 3.950 3.950 3.963 -0.013 RESID 9 (A): C 178.059 178.059 178.804 -0.745 RESID 9 (A): CA 54.872 54.872 54.503 0.369 RESID 9 (A): CB 17.562 17.562 17.692 -0.130 RESID 9 (A): H 7.843 7.843 7.838 0.005 RESID 10 (A): N 121.797 121.797 122.932 -1.135 RESID 10 (A): HA 3.950 3.950 4.001 -0.051 RESID 10 (A): C 176.191 176.191 179.436 -3.245 RESID 10 (A): CA 54.600 54.600 54.947 -0.347 RESID 10 (A): CB 17.562 17.562 18.373 -0.811 RESID 10 (A): H 8.212 8.212 8.215 -0.003 RESID 11 (L): N 119.442 119.442 117.338 2.104 RESID 11 (L): HA 3.937 3.937 4.001 -0.064 RESID 11 (L): C 176.694 176.694 178.894 -2.200 RESID 11 (L): CA 57.800 57.800 57.968 -0.168 RESID 11 (L): CB 41.222 41.222 41.047 0.174 RESID 11 (L): H 8.065 8.065 8.289 -0.224 RESID 12 (V): N 118.323 118.323 120.387 -2.064 RESID 12 (V): HA 3.640 3.640 3.560 0.080 RESID 12 (V): C 176.536 176.536 178.560 -2.024 RESID 12 (V): CA 65.400 65.400 66.994 -1.594 RESID 12 (V): CB 31.135 31.135 30.727 0.408 RESID 12 (V): H 8.051 8.051 8.453 -0.402 RESID 13 (T): N 118.298 118.298 116.584 1.714 RESID 13 (T): HA 4.660 4.660 4.025 0.635 RESID 13 (T): C 173.734 173.734 176.544 -2.810 RESID 13 (T): CA 66.300 66.300 66.660 -0.360 RESID 13 (T): CB 67.775 67.775 68.487 -0.712 RESID 13 (T): H 7.944 7.944 7.987 -0.043 RESID 14 (F): N 121.328 121.328 122.509 -1.181 RESID 14 (F): HA 4.340 4.340 4.231 0.109 RESID 14 (F): C 174.783 174.783 177.166 -2.383 RESID 14 (F): CA 60.500 60.500 61.518 -1.018 RESID 14 (F): CB 38.626 38.626 38.828 -0.202 RESID 14 (F): H 8.567 8.567 8.404 0.163 RESID 15 (G): N 106.871 106.871 105.226 1.645 RESID 15 (G): C 172.858 172.858 176.632 -3.774 RESID 15 (G): CA 46.900 46.900 47.203 -0.303 RESID 15 (G): H 8.475 8.475 8.856 -0.381 RESID 16 (S): N 116.214 116.214 118.484 -2.270 RESID 16 (S): HA 4.280 4.280 4.193 0.087 RESID 16 (S): CA 60.300 60.300 61.724 -1.425 RESID 16 (S): CB 62.879 62.879 63.196 -0.317 RESID 16 (S): H 7.963 7.963 7.918 0.045 RESID 17 (I): N 121.024 121.024 122.457 -1.433 RESID 17 (I): HA 3.946 3.946 3.546 0.400 RESID 17 (I): C 173.935 173.935 178.093 -4.158 RESID 17 (I): CA 63.100 63.100 65.001 -1.901 RESID 17 (I): CB 38.107 38.107 38.077 0.030 RESID 17 (I): H 7.676 7.676 7.949 -0.273 RESID 18 (F): N 117.142 117.142 119.055 -1.913 RESID 18 (F): HA 4.430 4.430 4.032 0.398 RESID 18 (F): C 173.504 173.504 177.898 -4.394 RESID 18 (F): CA 58.500 58.500 61.244 -2.744 RESID 18 (F): CB 38.774 38.774 38.475 0.299 RESID 18 (F): H 7.703 7.703 8.174 -0.471 RESID 19 (G): N 107.303 107.303 106.031 1.272 RESID 19 (G): C 171.593 171.593 174.185 -2.592 RESID 19 (G): CA 45.600 45.600 45.874 -0.274 RESID 19 (G): H 7.722 7.722 7.766 -0.044 RESID 20 (Y): N 119.862 119.862 119.815 0.047 RESID 20 (Y): HA 4.392 4.392 4.096 0.296 RESID 20 (Y): C 173.174 173.174 174.925 -1.751 RESID 20 (Y): CA 58.500 58.500 57.959 0.541 RESID 20 (Y): CB 38.404 38.404 37.462 0.942 RESID 20 (Y): H 7.880 7.880 7.718 0.162 RESID 21 (K): N 122.335 122.335 125.117 -2.782 RESID 21 (K): HA 4.390 4.390 4.071 0.319 RESID 21 (K): C 173.547 173.547 176.638 -3.091 RESID 21 (K): CA 55.800 55.800 57.069 -1.269 RESID 21 (K): CB 32.396 32.396 33.193 -0.797 RESID 21 (K): H 7.934 7.934 8.440 -0.506 RESID 22 (R): N 120.612 120.612 121.920 -1.308 RESID 22 (R): C 173.547 173.547 176.559 -3.012 RESID 22 (R): CA 55.834 55.834 58.080 -2.246 RESID 22 (R): CB 30.101 30.101 29.279 0.822 RESID 22 (R): H 7.905 7.905 8.645 -0.740 RESID 23 (R): N 121.748 121.748 126.020 -4.272 RESID 23 (R): HA 4.310 4.310 4.315 -0.005 RESID 23 (R): C 173.863 173.863 176.120 -2.257 RESID 23 (R): CA 55.800 55.800 57.847 -2.047 RESID 23 (R): CB 30.245 30.245 30.908 -0.663 RESID 23 (R): H 8.175 8.175 8.530 -0.355 RESID 24 (G): N 109.528 109.528 103.710 5.818 RESID 24 (G): C 171.752 171.752 172.836 -1.084 RESID 24 (G): CA 44.900 44.900 44.981 -0.081 RESID 24 (G): H 8.264 8.264 8.149 0.115 RESID 25 (G): N 108.563 108.563 109.485 -0.922 RESID 25 (G): C 171.701 171.701 174.107 -2.406 RESID 25 (G): CA 44.600 44.600 44.384 0.216 RESID 25 (G): H 8.208 8.208 7.612 0.596 RESID 26 (V): N 121.164 121.164 121.786 -0.622 RESID 26 (V): HA 4.010 4.010 4.003 0.007 RESID 26 (V): C 175.888 175.888 176.001 -0.113 RESID 26 (V): CA 63.900 63.900 65.148 -1.248 RESID 26 (V): CB 30.690 30.690 31.017 -0.327 RESID 26 (V): H 8.485 8.485 8.161 0.324 RESID 27 (P): C 177.660 177.660 175.825 1.835 RESID 27 (P): CA 61.847 61.847 63.093 -1.246 RESID 28 (S): N 116.023 116.023 116.168 -0.145 RESID 28 (S): HA 4.280 4.280 4.467 -0.187 RESID 28 (S): CA 61.100 61.100 58.881 2.219 RESID 28 (S): H 7.948 7.948 8.098 -0.150 RESID 29 (L): N 124.029 124.029 122.603 1.426 RESID 29 (L): HA 4.170 4.170 3.929 0.241 RESID 29 (L): C 176.132 176.132 178.488 -2.356 RESID 29 (L): CA 57.500 57.500 58.055 -0.555 RESID 29 (L): CB 42.038 42.038 40.991 1.047 RESID 29 (L): H 8.201 8.201 7.926 0.275 RESID 30 (I): N 117.098 117.098 119.347 -2.249 RESID 30 (I): HA 4.370 4.370 3.683 0.687 RESID 30 (I): C 176.478 176.478 177.250 -0.772 RESID 30 (I): CA 63.079 63.079 63.463 -0.384 RESID 30 (I): CB 36.973 36.973 37.240 -0.267 RESID 30 (I): H 7.662 7.662 8.142 -0.480 RESID 31 (A): N 122.447 122.447 121.692 0.755 RESID 31 (A): HA 4.034 4.034 3.988 0.046 RESID 31 (A): C 177.067 177.067 179.769 -2.702 RESID 31 (A): CA 55.962 55.962 55.554 0.408 RESID 31 (A): CB 17.856 17.856 17.721 0.135 RESID 31 (A): H 8.096 8.096 8.112 -0.016 RESID 32 (G): N 104.056 104.056 107.539 -3.483 RESID 32 (G): C 174.251 174.251 175.879 -1.628 RESID 32 (G): CA 46.500 46.500 46.820 -0.320 RESID 32 (G): H 8.123 8.123 8.122 0.001 RESID 33 (L): N 123.250 123.250 122.921 0.329 RESID 33 (L): HA 3.857 3.857 3.942 -0.085 RESID 33 (L): C 176.033 176.033 178.441 -2.408 RESID 33 (L): CA 56.668 56.668 57.999 -1.331 RESID 33 (L): CB 41.721 41.721 42.047 -0.326 RESID 33 (L): H 7.914 7.914 8.368 -0.455 RESID 34 (F): N 119.757 119.757 119.234 0.523 RESID 34 (F): HA 4.200 4.200 4.045 0.155 RESID 34 (F): C 174.374 174.374 177.387 -3.013 RESID 34 (F): CA 59.876 59.876 62.161 -2.285 RESID 34 (F): CB 38.834 38.834 38.826 0.008 RESID 34 (F): H 8.287 8.287 8.484 -0.197 RESID 35 (V): N 117.791 117.791 118.550 -0.759 RESID 35 (V): HA 3.610 3.610 3.586 0.024 RESID 35 (V): C 176.205 176.205 178.425 -2.220 RESID 35 (V): CA 64.559 64.559 66.040 -1.481 RESID 35 (V): CB 31.432 31.432 30.689 0.742 RESID 35 (V): H 8.235 8.235 8.487 -0.252 RESID 36 (G): N 108.551 108.551 106.792 1.759 RESID 36 (G): C 173.749 173.749 175.962 -2.213 RESID 36 (G): CA 46.083 46.083 47.100 -1.017 RESID 36 (G): H 8.178 8.178 8.461 -0.283 RESID 37 (C): N 121.173 121.173 122.373 -1.200 RESID 37 (C): HA 4.180 4.180 4.095 0.085 RESID 37 (C): C 173.710 173.710 176.665 -2.955 RESID 37 (C): CA 63.000 63.000 63.986 -0.987 RESID 37 (C): CB 60.283 60.283 27.305 32.978 RESID 37 (C): H 8.253 8.253 8.121 0.132 RESID 38 (L): N 120.283 120.283 119.571 0.712 RESID 38 (L): HA 4.060 4.060 3.850 0.210 RESID 38 (L): C 176.679 176.679 178.908 -2.229 RESID 38 (L): CA 56.027 56.027 57.579 -1.552 RESID 38 (L): CB 41.464 41.464 41.048 0.416 RESID 38 (L): H 7.965 7.965 8.259 -0.294 RESID 39 (A): N 122.249 122.249 121.834 0.415 RESID 39 (A): HA 4.142 4.142 3.960 0.182 RESID 39 (A): C 177.915 177.915 179.692 -1.777 RESID 39 (A): CA 53.717 53.717 55.029 -1.312 RESID 39 (A): CB 17.985 17.985 18.154 -0.168 RESID 39 (A): H 8.066 8.066 8.201 -0.135 RESID 40 (G): N 107.377 107.377 107.215 0.162 RESID 40 (G): C 172.527 172.527 175.470 -2.943 RESID 40 (G): CA 45.450 45.450 46.512 -1.062 RESID 40 (G): H 8.172 8.172 8.369 -0.197 RESID 41 (Y): N 122.409 122.409 123.362 -0.953 RESID 41 (Y): HA 3.799 3.799 3.603 0.196 RESID 41 (Y): C 174.208 174.208 176.850 -2.642 RESID 41 (Y): CA 59.245 59.245 60.750 -1.505 RESID 41 (Y): CB 37.936 37.936 38.358 -0.422 RESID 41 (Y): H 7.800 7.800 8.431 -0.631 RESID 42 (G): N 106.935 106.935 104.504 2.431 RESID 42 (G): C 172.642 172.642 174.944 -2.302 RESID 42 (G): CA 46.265 46.265 45.380 0.885 RESID 42 (G): H 8.199 8.199 7.968 0.231 RESID 43 (A): N 123.018 123.018 124.209 -1.191 RESID 43 (A): HA 4.150 4.150 4.163 -0.013 RESID 43 (A): C 176.398 176.398 179.483 -3.085 RESID 43 (A): CA 52.883 52.883 53.173 -0.290 RESID 43 (A): CB 18.241 18.241 18.236 0.005 RESID 43 (A): H 7.758 7.758 7.984 -0.226 RESID 44 (Y): N 119.664 119.664 120.904 -1.240 RESID 44 (Y): HA 4.318 4.318 4.062 0.256 RESID 44 (Y): C 174.180 174.180 177.224 -3.044 RESID 44 (Y): CA 58.593 58.593 61.469 -2.876 RESID 44 (Y): CB 38.192 38.192 38.277 -0.085 RESID 44 (Y): H 7.920 7.920 8.398 -0.478 RESID 45 (R): N 119.516 119.516 115.982 3.534 RESID 45 (R): HA 3.930 3.930 4.385 -0.455 RESID 45 (R): C 174.423 174.423 176.323 -1.900 RESID 45 (R): CA 56.027 56.027 56.091 -0.064 RESID 45 (R): CB 30.173 30.173 31.134 -0.961 RESID 45 (R): H 7.956 7.956 8.285 -0.329 RESID 46 (V): N 116.437 116.437 120.051 -3.614 RESID 46 (V): HA 4.060 4.060 4.190 -0.130 RESID 46 (V): C 173.806 173.806 175.175 -1.369 RESID 46 (V): CA 62.300 62.300 62.497 -0.197 RESID 46 (V): CB 31.521 31.521 32.549 -1.028 RESID 46 (V): H 7.489 7.489 7.632 -0.143 RESID 47 (S): N 117.185 117.185 114.696 2.489 RESID 47 (S): HA 4.401 4.401 4.385 0.016 RESID 47 (S): C 172.074 172.074 174.217 -2.143 RESID 47 (S): CA 58.133 58.133 59.597 -1.464 RESID 47 (S): CB 63.468 63.468 63.834 -0.366 RESID 47 (S): H 7.728 7.728 7.464 0.264 RESID 48 (N): N 121.049 121.049 122.613 -1.564 RESID 48 (N): HA 4.590 4.590 4.818 -0.228 RESID 48 (N): CA 53.600 53.600 54.113 -0.513 RESID 48 (N): CB 38.641 38.641 38.548 0.092 RESID 48 (N): H 8.228 8.228 8.530 -0.302 RESID 49 (D): N 120.276 120.276 120.680 -0.404 RESID 49 (D): HA 4.530 4.530 4.756 -0.226 RESID 49 (D): CA 54.202 54.202 53.846 0.356 RESID 49 (D): CB 40.374 40.374 41.894 -1.520 RESID 49 (D): H 8.192 8.192 8.460 -0.268 RESID 50 (K): N 120.660 120.660 120.016 0.644 RESID 50 (K): HA 4.200 4.200 4.420 -0.220 RESID 50 (K): C 173.474 173.474 176.762 -3.288 RESID 50 (K): CA 56.300 56.300 55.652 0.648 RESID 50 (K): CB 32.034 32.034 33.535 -1.501 RESID 50 (K): H 8.003 8.003 8.040 -0.037 RESID 51 (R): N 121.278 121.278 120.252 1.026 RESID 51 (R): HA 4.200 4.200 4.153 0.047 RESID 51 (R): C 173.303 173.303 175.796 -2.493 RESID 51 (R): CA 56.283 56.283 57.090 -0.807 RESID 51 (R): CB 30.238 30.238 30.386 -0.148 RESID 51 (R): H 8.091 8.091 8.442 -0.351 RESID 52 (D): N 121.185 121.185 118.571 2.614 RESID 52 (D): HA 4.615 4.615 4.724 -0.109 RESID 52 (D): C 173.777 173.777 177.461 -3.684 RESID 52 (D): CA 53.979 53.979 55.625 -1.646 RESID 52 (D): CB 40.245 40.245 41.954 -1.709 RESID 52 (D): H 8.261 8.261 8.365 -0.104 RESID 53 (V): N 121.902 121.902 120.655 1.247 RESID 53 (V): HA 3.950 3.950 4.157 -0.207 RESID 53 (V): C 173.279 173.279 177.228 -3.949 RESID 53 (V): CA 63.176 63.176 64.210 -1.034 RESID 53 (V): CB 32.099 32.099 31.950 0.149 RESID 53 (V): H 7.997 7.997 8.123 -0.126 RESID 54 (K): N 123.522 123.522 121.278 2.244 RESID 54 (K): HA 4.260 4.260 4.194 0.066 RESID 54 (K): C 174.481 174.481 178.661 -4.180 RESID 54 (K): CA 56.347 56.347 59.297 -2.950 RESID 54 (K): CB 32.099 32.099 32.402 -0.303 RESID 54 (K): H 8.054 8.054 8.314 -0.260 RESID 55 (V): N 120.647 120.647 118.059 2.588 RESID 55 (V): HA 3.947 3.947 3.928 0.019 RESID 55 (V): C 174.955 174.955 177.584 -2.629 RESID 55 (V): CA 64.600 64.600 65.406 -0.806 RESID 55 (V): CB 31.877 31.877 31.058 0.819 RESID 55 (V): H 8.225 8.225 8.082 0.143 RESID 56 (S): N 117.785 117.785 116.593 1.192 RESID 56 (S): HA 4.390 4.390 4.234 0.156 RESID 56 (S): C 172.300 172.300 176.513 -4.213 RESID 56 (S): CA 60.000 60.000 61.767 -1.767 RESID 56 (S): CB 62.879 62.879 62.915 -0.036 RESID 56 (S): H 8.260 8.260 7.803 0.457 RESID 57 (L): N 123.318 123.318 122.399 0.919 RESID 57 (L): HA 4.090 4.090 4.118 -0.028 RESID 57 (L): C 175.932 175.932 178.122 -2.190 RESID 57 (L): CA 57.502 57.502 58.489 -0.987 RESID 57 (L): CB 41.721 41.721 41.995 -0.274 RESID 57 (L): H 8.091 8.091 8.105 -0.014 RESID 58 (F): N 118.020 118.020 118.576 -0.556 RESID 58 (F): HA 4.330 4.330 4.085 0.245 RESID 58 (F): C 174.912 174.912 177.381 -2.469 RESID 58 (F): CA 60.600 60.600 61.760 -1.160 RESID 58 (F): CB 38.552 38.552 38.775 -0.223 RESID 58 (F): H 8.066 8.066 8.602 -0.536 RESID 59 (T): N 115.324 115.324 116.591 -1.267 RESID 59 (T): HA 4.310 4.310 4.040 0.270 RESID 59 (T): C 173.380 173.380 176.328 -2.948 RESID 59 (T): CA 66.313 66.313 66.762 -0.449 RESID 59 (T): CB 67.700 67.700 68.383 -0.683 RESID 59 (T): H 8.287 8.287 8.247 0.040 RESID 60 (A): N 123.621 123.621 124.423 -0.802 RESID 60 (A): HA 4.280 4.280 4.123 0.157 RESID 60 (A): C 176.978 176.978 179.911 -2.933 RESID 60 (A): CA 55.100 55.100 55.118 -0.018 RESID 60 (A): CB 17.728 17.728 18.152 -0.424 RESID 60 (A): H 7.983 7.983 8.130 -0.147 RESID 61 (F): N 118.520 118.520 119.190 -0.670 RESID 61 (F): HA 4.260 4.260 4.121 0.139 RESID 61 (F): C 175.369 175.369 177.288 -1.919 RESID 61 (F): CA 60.179 60.179 61.789 -1.610 RESID 61 (F): CB 38.706 38.706 38.975 -0.269 RESID 61 (F): H 8.007 8.007 8.776 -0.769 RESID 62 (F): N 122.314 122.314 120.043 2.271 RESID 62 (F): HA 4.000 4.000 4.108 -0.108 RESID 62 (F): C 174.697 174.697 177.728 -3.031 RESID 62 (F): CA 60.517 60.517 62.532 -2.015 RESID 62 (F): CB 38.770 38.770 39.146 -0.376 RESID 62 (F): H 8.546 8.546 8.154 0.392 RESID 63 (L): N 119.399 119.399 119.580 -0.181 RESID 63 (L): HA 3.870 3.870 3.896 -0.026 RESID 63 (L): C 175.774 175.774 178.931 -3.157 RESID 63 (L): CA 56.925 56.925 58.168 -1.243 RESID 63 (L): CB 41.207 41.207 40.981 0.226 RESID 63 (L): H 8.396 8.396 8.772 -0.376 RESID 64 (A): N 120.221 120.221 120.522 -0.301 RESID 64 (A): HA 3.960 3.960 3.895 0.065 RESID 64 (A): C 177.267 177.267 179.683 -2.416 RESID 64 (A): CA 54.600 54.600 55.291 -0.691 RESID 64 (A): CB 17.784 17.784 18.089 -0.305 RESID 64 (A): H 8.025 8.025 8.126 -0.101 RESID 65 (T): N 113.648 113.648 114.407 -0.759 RESID 65 (T): HA 3.980 3.980 3.898 0.082 RESID 65 (T): CA 66.291 66.291 66.299 -0.008 RESID 65 (T): CB 67.914 67.914 68.743 -0.829 RESID 65 (T): H 7.717 7.717 8.122 -0.405 RESID 66 (I): N 120.291 120.291 120.304 -0.013 RESID 66 (I): HA 3.740 3.740 3.888 -0.148 RESID 66 (I): C 174.951 174.951 177.164 -2.213 RESID 66 (I): CA 64.880 64.880 62.260 2.620 RESID 66 (I): CB 37.166 37.166 37.605 -0.439 RESID 66 (I): H 7.738 7.738 7.848 -0.110 RESID 67 (M): N 117.618 117.618 116.905 0.713 RESID 67 (M): HA 4.220 4.220 4.143 0.077 RESID 67 (M): C 175.142 175.142 177.321 -2.179 RESID 67 (M): CA 56.723 56.723 58.245 -1.522 RESID 67 (M): CB 31.951 31.951 33.511 -1.560 RESID 67 (M): H 7.823 7.823 8.604 -0.781 RESID 68 (G): N 107.110 107.110 102.414 4.696 RESID 68 (G): C 172.260 172.260 174.052 -1.792 RESID 68 (G): CA 45.800 45.800 44.313 1.487 RESID 68 (G): H 7.937 7.937 8.170 -0.233 RESID 69 (V): N 120.431 120.431 118.098 2.333 RESID 69 (V): HA 4.220 4.220 3.816 0.404 RESID 69 (V): CA 63.900 63.900 63.903 -0.003 RESID 69 (V): CB 31.506 31.506 31.820 -0.314 RESID 69 (V): H 7.697 7.697 7.592 0.105 RESID 70 (R): N 121.420 121.420 118.510 2.910 RESID 70 (R): HA 3.810 3.810 4.177 -0.367 RESID 70 (R): CA 56.400 56.400 55.957 0.443 RESID 70 (R): CB 30.097 30.097 30.733 -0.636 RESID 70 (R): H 7.889 7.889 7.637 0.252 RESID 71 (F): N 119.949 119.949 121.536 -1.587 RESID 71 (F): HA 4.510 4.510 4.301 0.209 RESID 71 (F): CA 58.600 58.600 59.813 -1.213 RESID 71 (F): CB 39.145 39.145 39.117 0.028 RESID 71 (F): H 8.101 8.101 8.599 -0.498 RESID 72 (K): N 122.193 122.193 125.893 -3.700 RESID 72 (K): CA 56.800 56.800 56.485 0.315 RESID 72 (K): CB 32.322 32.322 33.413 -1.091 RESID 72 (K): H 8.090 8.090 8.266 -0.176 RESID 73 (R): N 119.650 119.650 116.574 3.076 RESID 73 (R): CA 56.089 56.089 57.018 -0.929 RESID 73 (R): CB 30.171 30.171 31.754 -1.583 RESID 73 (R): H 8.052 8.052 8.147 -0.095 RESID 74 (S): N 115.734 115.734 111.892 3.842 RESID 74 (S): CA 58.355 58.355 58.317 0.038 RESID 74 (S): CB 63.404 63.404 63.785 -0.381 RESID 74 (S): H 7.912 7.912 7.631 0.281 RESID 75 (K): N 122.370 122.370 125.696 -3.326 RESID 75 (K): CA 56.135 56.135 55.964 0.171 RESID 75 (K): CB 32.175 32.175 31.650 0.525 RESID 75 (K): H 8.067 8.067 8.332 -0.265 RESID 77 (I): N 119.592 119.592 119.247 0.345 RESID 77 (I): HA 3.810 3.810 4.126 -0.316 RESID 77 (I): CA 64.900 64.900 61.126 3.774 RESID 77 (I): CB 39.145 39.145 39.029 0.117 RESID 77 (I): H 7.837 7.837 8.052 -0.215 RESID 78 (M): N 121.645 121.645 119.461 2.184 RESID 78 (M): CA 52.982 52.982 60.940 -7.958 RESID 78 (M): CB 32.173 32.173 31.199 0.974 RESID 78 (M): H 7.950 7.950 7.523 0.427 RESID 79 (P): HA 4.140 4.140 4.527 -0.387 RESID 79 (P): C 173.921 173.921 175.837 -1.916 RESID 79 (P): CA 62.800 62.800 62.589 0.211 RESID 79 (P): CB 31.136 31.136 29.417 1.719 RESID 80 (A): N 124.431 124.431 123.637 0.794 RESID 80 (A): HA 4.400 4.400 4.213 0.187 RESID 80 (A): C 176.234 176.234 178.699 -2.465 RESID 80 (A): CA 53.300 53.300 54.629 -1.329 RESID 80 (A): CB 18.498 18.498 19.386 -0.888 RESID 80 (A): H 8.320 8.320 8.390 -0.070 RESID 81 (G): N 106.834 106.834 106.980 -0.146 RESID 81 (G): C 172.398 172.398 175.456 -3.058 RESID 81 (G): CA 45.600 45.600 46.891 -1.290 RESID 81 (G): H 8.458 8.458 8.357 0.101 RESID 82 (L): N 121.043 121.043 120.941 0.102 RESID 82 (L): HA 4.200 4.200 4.084 0.116 RESID 82 (L): C 174.783 174.783 178.857 -4.074 RESID 82 (L): CA 56.300 56.300 57.551 -1.252 RESID 82 (L): CB 42.106 42.106 41.311 0.795 RESID 82 (L): H 7.687 7.687 7.546 0.141 RESID 83 (V): N 114.737 114.737 118.940 -4.203 RESID 83 (V): HA 3.980 3.980 3.597 0.383 RESID 83 (V): C 173.634 173.634 177.775 -4.141 RESID 83 (V): CA 62.400 62.400 67.226 -4.826 RESID 83 (V): CB 31.585 31.585 31.436 0.148 RESID 83 (V): H 7.602 7.602 7.759 -0.157 RESID 84 (A): N 124.320 124.320 120.994 3.326 RESID 84 (A): HA 4.150 4.150 3.989 0.161 RESID 84 (A): C 175.746 175.746 179.823 -4.077 RESID 84 (A): CA 53.300 53.300 55.384 -2.084 RESID 84 (A): CB 18.241 18.241 17.862 0.379 RESID 84 (A): H 7.891 7.891 8.270 -0.379 RESID 85 (G): N 106.807 106.807 107.298 -0.491 RESID 85 (G): C 171.752 171.752 175.838 -4.086 RESID 85 (G): CA 45.249 45.249 46.529 -1.280 RESID 85 (G): H 8.204 8.204 7.857 0.347 RESID 86 (L): N 121.266 121.266 122.624 -1.358 RESID 86 (L): HA 4.380 4.380 4.095 0.285 RESID 86 (L): C 173.702 173.702 179.209 -5.507 RESID 86 (L): CA 55.000 55.000 57.616 -2.616 RESID 86 (L): CB 42.298 42.298 41.232 1.066 RESID 86 (L): H 7.718 7.718 8.035 -0.317 RESID 87 (S): N 115.658 115.658 115.708 -0.050 RESID 87 (S): HA 4.370 4.370 4.197 0.173 RESID 87 (S): C 172.479 172.479 176.867 -4.388 RESID 87 (S): CA 57.200 57.200 61.737 -4.537 RESID 87 (S): CB 64.174 64.174 62.769 1.405 RESID 87 (S): H 7.659 7.659 8.126 -0.467 RESID 88 (L): N 123.720 123.720 122.851 0.869 RESID 88 (L): HA 4.600 4.600 3.986 0.614 RESID 88 (L): C 175.932 175.932 178.925 -2.993 RESID 88 (L): CA 57.600 57.600 58.154 -0.554 RESID 88 (L): CB 41.400 41.400 42.024 -0.624 RESID 88 (L): H 8.733 8.733 8.080 0.653 RESID 89 (M): N 116.684 116.684 119.310 -2.626 RESID 89 (M): HA 4.280 4.280 4.174 0.106 RESID 89 (M): C 175.789 175.789 177.970 -2.181 RESID 89 (M): CA 56.915 56.915 58.840 -1.925 RESID 89 (M): CB 31.007 31.007 32.765 -1.758 RESID 89 (M): H 8.342 8.342 8.340 0.002 RESID 90 (M): N 119.182 119.182 118.032 1.150 RESID 90 (M): HA 4.110 4.110 4.219 -0.109 RESID 90 (M): C 175.588 175.588 178.621 -3.033 RESID 90 (M): CA 57.951 57.951 58.613 -0.662 RESID 90 (M): CB 32.226 32.226 31.997 0.229 RESID 90 (M): H 7.720 7.720 8.137 -0.417 RESID 91 (I): N 119.077 119.077 120.513 -1.436 RESID 91 (I): HA 4.110 4.110 4.015 0.095 RESID 91 (I): C 174.634 174.634 176.764 -2.130 RESID 91 (I): CA 64.100 64.100 64.488 -0.388 RESID 91 (I): CB 37.143 37.143 38.960 -1.817 RESID 91 (I): H 7.662 7.662 8.103 -0.441 RESID 92 (L): N 119.646 119.646 119.354 0.292 RESID 92 (L): HA 4.530 4.530 4.149 0.381 RESID 92 (L): C 175.430 175.430 177.964 -2.534 RESID 92 (L): CA 57.800 57.800 57.523 0.277 RESID 92 (L): CB 40.758 40.758 41.375 -0.617 RESID 92 (L): H 8.142 8.142 7.718 0.424 RESID 93 (R): N 116.394 116.394 118.364 -1.970 RESID 93 (R): HA 4.140 4.140 4.409 -0.269 RESID 93 (R): C 175.961 175.961 178.000 -2.039 RESID 93 (R): CA 59.100 59.100 58.434 0.666 RESID 93 (R): CB 29.404 29.404 31.464 -2.060 RESID 93 (R): H 7.893 7.893 8.149 -0.256 RESID 94 (L): N 119.114 119.114 122.316 -3.202 RESID 94 (L): HA 4.110 4.110 4.103 0.007 RESID 94 (L): C 175.889 175.889 178.173 -2.284 RESID 94 (L): CA 57.300 57.300 57.826 -0.526 RESID 94 (L): CB 41.296 41.296 41.869 -0.573 RESID 94 (L): H 7.622 7.622 7.757 -0.135 RESID 95 (V): N 117.704 117.704 119.728 -2.024 RESID 95 (V): HA 3.530 3.530 3.694 -0.164 RESID 95 (V): C 175.042 175.042 177.298 -2.256 RESID 95 (V): CA 66.419 66.419 65.947 0.472 RESID 95 (V): CB 31.357 31.357 32.104 -0.747 RESID 95 (V): H 8.026 8.026 8.029 -0.003 RESID 96 (L): N 117.185 117.185 114.801 2.384 RESID 96 (L): HA 3.980 3.980 4.503 -0.523 RESID 96 (L): C 176.579 176.579 177.466 -0.887 RESID 96 (L): CA 56.800 56.800 55.510 1.290 RESID 96 (L): CB 40.951 40.951 42.857 -1.906 RESID 96 (L): H 7.893 7.893 7.509 0.384 RESID 97 (L): N 118.471 118.471 118.037 0.434 RESID 97 (L): HA 4.180 4.180 3.952 0.228 RESID 97 (L): C 175.802 175.802 176.720 -0.918 RESID 97 (L): CA 56.300 56.300 56.203 0.097 RESID 97 (L): CB 41.592 41.592 40.924 0.668 RESID 97 (L): H 7.545 7.545 8.115 -0.570 RESID 98 (L): N 118.162 118.162 115.597 2.565 RESID 98 (L): HA 4.230 4.230 4.417 -0.187 RESID 98 (L): C 174.174 174.174 176.492 -2.318 RESID 98 (L): CA 56.283 56.283 55.092 1.191 RESID 98 (L): CB 42.362 42.362 42.519 -0.157 RESID 98 (L): H 7.688 7.688 7.777 -0.089 N HA C CA CB H RESID 3 (L): -0.005 ----- -3.127 1.519 -0.439 0.425 RESID 4 (I): 0.208 -0.117 -2.403 0.906 -0.813 0.179 RESID 5 (G): 1.119 ----- -1.647 0.349 ----- -0.075 RESID 6 (F): -0.947 0.241 -2.078 -1.778 0.244 -0.374 RESID 7 (G): 1.215 ----- -3.820 -0.499 ----- 0.055 RESID 8 (Y): -1.233 0.029 -3.533 -0.267 -0.352 0.295 RESID 9 (A): -0.666 -0.013 -0.745 0.369 -0.130 0.005 RESID 10 (A): -1.135 -0.051 -3.245 -0.347 -0.811 -0.003 RESID 11 (L): 2.104 -0.064 -2.200 -0.168 0.174 -0.224 RESID 12 (V): -2.064 0.080 -2.024 -1.594 0.408 -0.402 RESID 13 (T): 1.714 0.635 -2.810 -0.360 -0.712 -0.043 RESID 14 (F): -1.181 0.109 -2.383 -1.018 -0.202 0.163 RESID 15 (G): 1.645 ----- -3.774 -0.303 ----- -0.381 RESID 16 (S): -2.270 0.087 ----- -1.425 -0.317 0.045 RESID 17 (I): -1.433 0.400 -4.158 -1.901 0.030 -0.273 RESID 18 (F): -1.913 0.398 -4.394 -2.744 0.299 -0.471 RESID 19 (G): 1.272 ----- -2.592 -0.274 ----- -0.044 RESID 20 (Y): 0.047 0.296 -1.751 0.541 0.942 0.162 RESID 21 (K): -2.782 0.319 -3.091 -1.269 -0.797 -0.506 RESID 22 (R): -1.308 ----- -3.012 -2.246 0.822 -0.740 RESID 23 (R): -4.272 -0.005 -2.257 -2.047 -0.663 -0.355 RESID 24 (G): 5.818 ----- -1.084 -0.081 ----- 0.115 RESID 25 (G): -0.922 ----- -2.406 0.216 ----- 0.596 RESID 26 (V): -0.622 0.007 -0.113 -1.248 -0.327 0.324 RESID 27 (P): ----- ----- 1.835 -1.246 ----- ----- RESID 28 (S): -0.145 -0.187 ----- 2.219 ----- -0.150 RESID 29 (L): 1.426 0.241 -2.356 -0.555 1.047 0.275 RESID 30 (I): -2.249 0.687 -0.772 -0.384 -0.267 -0.480 RESID 31 (A): 0.755 0.046 -2.702 0.408 0.135 -0.016 RESID 32 (G): -3.483 ----- -1.628 -0.320 ----- 0.001 RESID 33 (L): 0.329 -0.085 -2.408 -1.331 -0.326 -0.455 RESID 34 (F): 0.523 0.155 -3.013 -2.285 0.008 -0.197 RESID 35 (V): -0.759 0.024 -2.220 -1.481 0.742 -0.252 RESID 36 (G): 1.759 ----- -2.213 -1.017 ----- -0.283 RESID 37 (C): -1.200 0.085 -2.955 -0.987 32.978 0.132 RESID 38 (L): 0.712 0.210 -2.229 -1.552 0.416 -0.294 RESID 39 (A): 0.415 0.182 -1.777 -1.312 -0.168 -0.135 RESID 40 (G): 0.162 ----- -2.943 -1.062 ----- -0.197 RESID 41 (Y): -0.953 0.196 -2.642 -1.505 -0.422 -0.631 RESID 42 (G): 2.431 ----- -2.302 0.885 ----- 0.231 RESID 43 (A): -1.191 -0.013 -3.085 -0.290 0.005 -0.226 RESID 44 (Y): -1.240 0.256 -3.044 -2.876 -0.085 -0.478 RESID 45 (R): 3.534 -0.455 -1.900 -0.064 -0.961 -0.329 RESID 46 (V): -3.614 -0.130 -1.369 -0.197 -1.028 -0.143 RESID 47 (S): 2.489 0.016 -2.143 -1.464 -0.366 0.264 RESID 48 (N): -1.564 -0.228 ----- -0.513 0.092 -0.302 RESID 49 (D): -0.404 -0.226 ----- 0.356 -1.520 -0.268 RESID 50 (K): 0.644 -0.220 -3.288 0.648 -1.501 -0.037 RESID 51 (R): 1.026 0.047 -2.493 -0.807 -0.148 -0.351 RESID 52 (D): 2.614 -0.109 -3.684 -1.646 -1.709 -0.104 RESID 53 (V): 1.247 -0.207 -3.949 -1.034 0.149 -0.126 RESID 54 (K): 2.244 0.066 -4.180 -2.950 -0.303 -0.260 RESID 55 (V): 2.588 0.019 -2.629 -0.806 0.819 0.143 RESID 56 (S): 1.192 0.156 -4.213 -1.767 -0.036 0.457 RESID 57 (L): 0.919 -0.028 -2.190 -0.987 -0.274 -0.014 RESID 58 (F): -0.556 0.245 -2.469 -1.160 -0.223 -0.536 RESID 59 (T): -1.267 0.270 -2.948 -0.449 -0.683 0.040 RESID 60 (A): -0.802 0.157 -2.933 -0.018 -0.424 -0.147 RESID 61 (F): -0.670 0.139 -1.919 -1.610 -0.269 -0.769 RESID 62 (F): 2.271 -0.108 -3.031 -2.015 -0.376 0.392 RESID 63 (L): -0.181 -0.026 -3.157 -1.243 0.226 -0.376 RESID 64 (A): -0.301 0.065 -2.416 -0.691 -0.305 -0.101 RESID 65 (T): -0.759 0.082 ----- -0.008 -0.829 -0.405 RESID 66 (I): -0.013 -0.148 -2.213 2.620 -0.439 -0.110 RESID 67 (M): 0.713 0.077 -2.179 -1.522 -1.560 -0.781 RESID 68 (G): 4.696 ----- -1.792 1.487 ----- -0.233 RESID 69 (V): 2.333 0.404 ----- -0.003 -0.314 0.105 RESID 70 (R): 2.910 -0.367 ----- 0.443 -0.636 0.252 RESID 71 (F): -1.587 0.209 ----- -1.213 0.028 -0.498 RESID 72 (K): -3.700 ----- ----- 0.315 -1.091 -0.176 RESID 73 (R): 3.076 ----- ----- -0.929 -1.583 -0.095 RESID 74 (S): 3.842 ----- ----- 0.038 -0.381 0.281 RESID 75 (K): -3.326 ----- ----- 0.171 0.525 -0.265 RESID 77 (I): 0.345 -0.316 ----- 3.774 0.117 -0.215 RESID 78 (M): 2.184 ----- ----- -7.958 0.974 0.427 RESID 79 (P): ----- -0.387 -1.916 0.211 1.719 ----- RESID 80 (A): 0.794 0.187 -2.465 -1.329 -0.888 -0.070 RESID 81 (G): -0.146 ----- -3.058 -1.290 ----- 0.101 RESID 82 (L): 0.102 0.116 -4.074 -1.252 0.795 0.141 RESID 83 (V): -4.203 0.383 -4.141 -4.826 0.148 -0.157 RESID 84 (A): 3.326 0.161 -4.077 -2.084 0.379 -0.379 RESID 85 (G): -0.491 ----- -4.086 -1.280 ----- 0.347 RESID 86 (L): -1.358 0.285 -5.507 -2.616 1.066 -0.317 RESID 87 (S): -0.050 0.173 -4.388 -4.537 1.405 -0.467 RESID 88 (L): 0.869 0.614 -2.993 -0.554 -0.624 0.653 RESID 89 (M): -2.626 0.106 -2.181 -1.925 -1.758 0.002 RESID 90 (M): 1.150 -0.109 -3.033 -0.662 0.229 -0.417 RESID 91 (I): -1.436 0.095 -2.130 -0.388 -1.817 -0.441 RESID 92 (L): 0.292 0.381 -2.534 0.277 -0.617 0.424 RESID 93 (R): -1.970 -0.269 -2.039 0.666 -2.060 -0.256 RESID 94 (L): -3.202 0.007 -2.284 -0.526 -0.573 -0.135 RESID 95 (V): -2.024 -0.164 -2.256 0.472 -0.747 -0.003 RESID 96 (L): 2.384 -0.523 -0.887 1.290 -1.906 0.384 RESID 97 (L): 0.434 0.228 -0.918 0.097 0.668 -0.570 RESID 98 (L): 2.565 -0.187 -2.318 1.191 -0.157 -0.089 DATA CS_STAT_INFO N RMS: 1.988 ppm Count: 94 Average Difference: -0.089 +/- 1.996 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 100 Average Difference: -0.064 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 2.799 ppm Count: 81 Average Difference: 2.586 +/- 1.077 ppm DATA CS_STAT_INFO CA RMS: 1.667 ppm Count: 96 Average Difference: 0.721 +/- 1.511 ppm DATA CS_STAT_INFO CB RMS: 3.768 ppm Count: 81 Average Difference: -0.116 +/- 3.790 ppm DATA CS_STAT_INFO HN RMS: 0.326 ppm Count: 94 Average Difference: 0.110 +/- 0.308 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 121.364 -0.828 RESID 2 (D): CA 55.918 55.918 53.505 2.413 RESID 2 (D): CB 37.959 37.959 43.156 -5.197 RESID 2 (D): H 7.863 7.863 8.090 -0.227 RESID 3 (L): N 121.414 121.414 122.237 -0.823 RESID 3 (L): C 176.162 176.162 178.989 -2.827 RESID 3 (L): CA 57.600 57.600 56.748 0.852 RESID 3 (L): CB 41.657 41.657 42.132 -0.475 RESID 3 (L): H 8.285 8.285 8.473 -0.188 RESID 4 (I): N 118.854 118.854 117.638 1.216 RESID 4 (I): HA 3.740 3.740 3.752 -0.012 RESID 4 (I): C 175.228 175.228 178.107 -2.879 RESID 4 (I): CA 64.500 64.500 63.368 1.132 RESID 4 (I): CB 37.102 37.102 38.244 -1.142 RESID 4 (I): H 8.031 8.031 7.947 0.084 RESID 5 (G): N 107.478 107.478 105.964 1.514 RESID 5 (G): C 174.424 174.424 175.715 -1.291 RESID 5 (G): CA 47.059 47.059 46.471 0.588 RESID 5 (G): H 8.148 8.148 8.360 -0.212 RESID 6 (F): N 122.774 122.774 123.961 -1.187 RESID 6 (F): HA 4.480 4.480 4.297 0.183 RESID 6 (F): C 175.113 175.113 176.952 -1.839 RESID 6 (F): CA 60.017 60.017 61.773 -1.756 RESID 6 (F): CB 38.774 38.774 38.445 0.329 RESID 6 (F): H 8.194 8.194 7.915 0.279 RESID 7 (G): N 107.938 107.938 106.347 1.591 RESID 7 (G): C 171.838 171.838 175.659 -3.821 RESID 7 (G): CA 47.100 47.100 47.449 -0.349 RESID 7 (G): H 8.697 8.697 8.634 0.063 RESID 8 (Y): N 121.785 121.785 123.289 -1.504 RESID 8 (Y): HA 4.150 4.150 4.145 0.005 RESID 8 (Y): C 174.180 174.180 177.602 -3.422 RESID 8 (Y): CA 61.300 61.300 61.049 0.251 RESID 8 (Y): CB 37.959 37.959 38.405 -0.446 RESID 8 (Y): H 8.710 8.710 8.186 0.524 RESID 9 (A): N 120.233 120.233 120.856 -0.623 RESID 9 (A): HA 3.950 3.950 3.964 -0.014 RESID 9 (A): C 178.059 178.059 178.835 -0.776 RESID 9 (A): CA 54.872 54.872 54.491 0.381 RESID 9 (A): CB 17.562 17.562 18.084 -0.522 RESID 9 (A): H 7.843 7.843 8.537 -0.694 RESID 10 (A): N 121.797 121.797 122.958 -1.161 RESID 10 (A): HA 3.950 3.950 3.888 0.062 RESID 10 (A): C 176.191 176.191 179.376 -3.185 RESID 10 (A): CA 54.600 54.600 54.931 -0.331 RESID 10 (A): CB 17.562 17.562 18.166 -0.604 RESID 10 (A): H 8.212 8.212 8.129 0.083 RESID 11 (L): N 119.442 119.442 117.087 2.355 RESID 11 (L): HA 3.937 3.937 3.925 0.012 RESID 11 (L): C 176.694 176.694 178.860 -2.166 RESID 11 (L): CA 57.800 57.800 57.935 -0.135 RESID 11 (L): CB 41.222 41.222 40.919 0.303 RESID 11 (L): H 8.065 8.065 7.991 0.074 RESID 12 (V): N 118.323 118.323 120.464 -2.141 RESID 12 (V): HA 3.640 3.640 3.537 0.103 RESID 12 (V): C 176.536 176.536 178.439 -1.903 RESID 12 (V): CA 65.400 65.400 66.412 -1.012 RESID 12 (V): CB 31.135 31.135 30.659 0.476 RESID 12 (V): H 8.051 8.051 8.190 -0.139 RESID 13 (T): N 118.298 118.298 116.808 1.490 RESID 13 (T): HA 4.660 4.660 4.005 0.655 RESID 13 (T): C 173.734 173.734 176.568 -2.834 RESID 13 (T): CA 66.300 66.300 67.005 -0.705 RESID 13 (T): CB 67.775 67.775 68.644 -0.869 RESID 13 (T): H 7.944 7.944 8.107 -0.163 RESID 14 (F): N 121.328 121.328 122.357 -1.029 RESID 14 (F): HA 4.340 4.340 4.180 0.160 RESID 14 (F): C 174.783 174.783 177.323 -2.540 RESID 14 (F): CA 60.500 60.500 61.303 -0.803 RESID 14 (F): CB 38.626 38.626 38.733 -0.107 RESID 14 (F): H 8.567 8.567 8.367 0.200 RESID 15 (G): N 106.871 106.871 105.291 1.580 RESID 15 (G): C 172.858 172.858 176.006 -3.148 RESID 15 (G): CA 46.900 46.900 47.303 -0.404 RESID 15 (G): H 8.475 8.475 8.895 -0.420 RESID 16 (S): N 116.214 116.214 116.668 -0.454 RESID 16 (S): HA 4.280 4.280 4.303 -0.023 RESID 16 (S): CA 60.300 60.300 61.606 -1.306 RESID 16 (S): CB 62.879 62.879 63.189 -0.310 RESID 16 (S): H 7.963 7.963 7.860 0.103 RESID 17 (I): N 121.024 121.024 122.191 -1.167 RESID 17 (I): HA 3.946 3.946 3.812 0.134 RESID 17 (I): C 173.935 173.935 178.310 -4.375 RESID 17 (I): CA 63.100 63.100 63.403 -0.303 RESID 17 (I): CB 38.107 38.107 37.428 0.679 RESID 17 (I): H 7.676 7.676 8.091 -0.415 RESID 18 (F): N 117.142 117.142 118.255 -1.113 RESID 18 (F): HA 4.430 4.430 4.069 0.361 RESID 18 (F): C 173.504 173.504 176.380 -2.876 RESID 18 (F): CA 58.500 58.500 60.169 -1.669 RESID 18 (F): CB 38.774 38.774 38.916 -0.142 RESID 18 (F): H 7.703 7.703 8.232 -0.529 RESID 19 (G): N 107.303 107.303 106.960 0.343 RESID 19 (G): C 171.593 171.593 174.023 -2.430 RESID 19 (G): CA 45.600 45.600 45.624 -0.024 RESID 19 (G): H 7.722 7.722 7.662 0.060 RESID 20 (Y): N 119.862 119.862 115.947 3.915 RESID 20 (Y): HA 4.392 4.392 4.191 0.201 RESID 20 (Y): C 173.174 173.174 174.918 -1.744 RESID 20 (Y): CA 58.500 58.500 58.124 0.376 RESID 20 (Y): CB 38.404 38.404 38.313 0.091 RESID 20 (Y): H 7.880 7.880 7.966 -0.086 RESID 21 (K): N 122.335 122.335 122.981 -0.646 RESID 21 (K): HA 4.390 4.390 3.968 0.422 RESID 21 (K): C 173.547 173.547 177.168 -3.621 RESID 21 (K): CA 55.800 55.800 57.757 -1.956 RESID 21 (K): CB 32.396 32.396 32.530 -0.134 RESID 21 (K): H 7.934 7.934 8.358 -0.424 RESID 22 (R): N 120.612 120.612 124.511 -3.899 RESID 22 (R): C 173.547 173.547 175.636 -2.089 RESID 22 (R): CA 55.834 55.834 56.114 -0.280 RESID 22 (R): CB 30.101 30.101 30.334 -0.233 RESID 22 (R): H 7.905 7.905 8.725 -0.820 RESID 23 (R): N 121.748 121.748 120.832 0.916 RESID 23 (R): HA 4.310 4.310 4.170 0.140 RESID 23 (R): C 173.863 173.863 176.421 -2.558 RESID 23 (R): CA 55.800 55.800 56.914 -1.114 RESID 23 (R): CB 30.245 30.245 30.619 -0.374 RESID 23 (R): H 8.175 8.175 8.131 0.044 RESID 24 (G): N 109.528 109.528 106.804 2.724 RESID 24 (G): C 171.752 171.752 173.094 -1.342 RESID 24 (G): CA 44.900 44.900 44.363 0.537 RESID 24 (G): H 8.264 8.264 8.159 0.105 RESID 25 (G): N 108.563 108.563 112.059 -3.496 RESID 25 (G): C 171.701 171.701 173.933 -2.232 RESID 25 (G): CA 44.600 44.600 45.875 -1.275 RESID 25 (G): H 8.208 8.208 7.837 0.371 RESID 26 (V): N 121.164 121.164 121.948 -0.784 RESID 26 (V): HA 4.010 4.010 4.082 -0.072 RESID 26 (V): C 175.888 175.888 174.898 0.990 RESID 26 (V): CA 63.900 63.900 64.719 -0.819 RESID 26 (V): CB 30.690 30.690 31.195 -0.505 RESID 26 (V): H 8.485 8.485 7.974 0.511 RESID 27 (P): C 177.660 177.660 176.489 1.171 RESID 27 (P): CA 61.847 61.847 63.327 -1.480 RESID 28 (S): N 116.023 116.023 119.264 -3.241 RESID 28 (S): HA 4.280 4.280 4.326 -0.046 RESID 28 (S): CA 61.100 61.100 59.679 1.421 RESID 28 (S): H 7.948 7.948 8.732 -0.784 RESID 29 (L): N 124.029 124.029 119.948 4.081 RESID 29 (L): HA 4.170 4.170 4.067 0.103 RESID 29 (L): C 176.132 176.132 178.605 -2.473 RESID 29 (L): CA 57.500 57.500 58.148 -0.648 RESID 29 (L): CB 42.038 42.038 40.723 1.315 RESID 29 (L): H 8.201 8.201 7.959 0.242 RESID 30 (I): N 117.098 117.098 118.821 -1.723 RESID 30 (I): HA 4.370 4.370 3.856 0.514 RESID 30 (I): C 176.478 176.478 177.154 -0.676 RESID 30 (I): CA 63.079 63.079 62.069 1.010 RESID 30 (I): CB 36.973 36.973 37.231 -0.258 RESID 30 (I): H 7.662 7.662 7.895 -0.233 RESID 31 (A): N 122.447 122.447 122.353 0.094 RESID 31 (A): HA 4.034 4.034 4.030 0.004 RESID 31 (A): C 177.067 177.067 179.793 -2.726 RESID 31 (A): CA 55.962 55.962 55.580 0.382 RESID 31 (A): CB 17.856 17.856 17.821 0.035 RESID 31 (A): H 8.096 8.096 8.101 -0.005 RESID 32 (G): N 104.056 104.056 107.619 -3.563 RESID 32 (G): C 174.251 174.251 175.889 -1.638 RESID 32 (G): CA 46.500 46.500 46.866 -0.366 RESID 32 (G): H 8.123 8.123 8.188 -0.065 RESID 33 (L): N 123.250 123.250 122.774 0.476 RESID 33 (L): HA 3.857 3.857 3.956 -0.099 RESID 33 (L): C 176.033 176.033 178.427 -2.394 RESID 33 (L): CA 56.668 56.668 58.048 -1.380 RESID 33 (L): CB 41.721 41.721 42.068 -0.347 RESID 33 (L): H 7.914 7.914 8.141 -0.227 RESID 34 (F): N 119.757 119.757 119.231 0.526 RESID 34 (F): HA 4.200 4.200 4.095 0.105 RESID 34 (F): C 174.374 174.374 177.464 -3.090 RESID 34 (F): CA 59.876 59.876 62.172 -2.296 RESID 34 (F): CB 38.834 38.834 38.867 -0.033 RESID 34 (F): H 8.287 8.287 8.367 -0.080 RESID 35 (V): N 117.791 117.791 118.582 -0.791 RESID 35 (V): HA 3.610 3.610 3.601 0.009 RESID 35 (V): C 176.205 176.205 178.725 -2.520 RESID 35 (V): CA 64.559 64.559 66.824 -2.265 RESID 35 (V): CB 31.432 31.432 30.969 0.463 RESID 35 (V): H 8.235 8.235 8.356 -0.121 RESID 36 (G): N 108.551 108.551 106.896 1.655 RESID 36 (G): C 173.749 173.749 175.807 -2.058 RESID 36 (G): CA 46.083 46.083 47.077 -0.994 RESID 36 (G): H 8.178 8.178 8.330 -0.152 RESID 37 (C): N 121.173 121.173 122.542 -1.369 RESID 37 (C): HA 4.180 4.180 4.046 0.134 RESID 37 (C): C 173.710 173.710 176.587 -2.877 RESID 37 (C): CA 63.000 63.000 64.157 -1.157 RESID 37 (C): CB 60.283 60.283 27.811 32.472 RESID 37 (C): H 8.253 8.253 8.088 0.165 RESID 38 (L): N 120.283 120.283 119.189 1.094 RESID 38 (L): HA 4.060 4.060 4.036 0.024 RESID 38 (L): C 176.679 176.679 178.370 -1.691 RESID 38 (L): CA 56.027 56.027 57.950 -1.923 RESID 38 (L): CB 41.464 41.464 40.461 1.004 RESID 38 (L): H 7.965 7.965 8.520 -0.555 RESID 39 (A): N 122.249 122.249 122.555 -0.306 RESID 39 (A): HA 4.142 4.142 4.020 0.122 RESID 39 (A): C 177.915 177.915 179.594 -1.679 RESID 39 (A): CA 53.717 53.717 55.053 -1.336 RESID 39 (A): CB 17.985 17.985 18.047 -0.062 RESID 39 (A): H 8.066 8.066 8.030 0.036 RESID 40 (G): N 107.377 107.377 107.418 -0.041 RESID 40 (G): C 172.527 172.527 175.550 -3.023 RESID 40 (G): CA 45.450 45.450 46.490 -1.040 RESID 40 (G): H 8.172 8.172 8.058 0.114 RESID 41 (Y): N 122.409 122.409 123.664 -1.255 RESID 41 (Y): HA 3.799 3.799 4.095 -0.296 RESID 41 (Y): C 174.208 174.208 177.458 -3.250 RESID 41 (Y): CA 59.245 59.245 61.113 -1.868 RESID 41 (Y): CB 37.936 37.936 38.500 -0.564 RESID 41 (Y): H 7.800 7.800 8.366 -0.566 RESID 42 (G): N 106.935 106.935 104.138 2.797 RESID 42 (G): C 172.642 172.642 175.605 -2.963 RESID 42 (G): CA 46.265 46.265 45.466 0.799 RESID 42 (G): H 8.199 8.199 8.232 -0.033 RESID 43 (A): N 123.018 123.018 125.375 -2.357 RESID 43 (A): HA 4.150 4.150 4.078 0.072 RESID 43 (A): C 176.398 176.398 179.493 -3.095 RESID 43 (A): CA 52.883 52.883 53.910 -1.026 RESID 43 (A): CB 18.241 18.241 18.115 0.126 RESID 43 (A): H 7.758 7.758 7.976 -0.218 RESID 44 (Y): N 119.664 119.664 119.476 0.188 RESID 44 (Y): HA 4.318 4.318 4.222 0.096 RESID 44 (Y): C 174.180 174.180 177.110 -2.930 RESID 44 (Y): CA 58.593 58.593 61.289 -2.696 RESID 44 (Y): CB 38.192 38.192 38.584 -0.392 RESID 44 (Y): H 7.920 7.920 8.088 -0.168 RESID 45 (R): N 119.516 119.516 118.004 1.512 RESID 45 (R): HA 3.930 3.930 4.492 -0.562 RESID 45 (R): C 174.423 174.423 176.328 -1.905 RESID 45 (R): CA 56.027 56.027 56.058 -0.031 RESID 45 (R): CB 30.173 30.173 30.794 -0.621 RESID 45 (R): H 7.956 7.956 7.586 0.370 RESID 46 (V): N 116.437 116.437 119.644 -3.207 RESID 46 (V): HA 4.060 4.060 3.811 0.249 RESID 46 (V): C 173.806 173.806 175.489 -1.683 RESID 46 (V): CA 62.300 62.300 62.675 -0.375 RESID 46 (V): CB 31.521 31.521 31.809 -0.288 RESID 46 (V): H 7.489 7.489 7.137 0.352 RESID 47 (S): N 117.185 117.185 115.541 1.644 RESID 47 (S): HA 4.401 4.401 4.086 0.315 RESID 47 (S): C 172.074 172.074 175.291 -3.217 RESID 47 (S): CA 58.133 58.133 60.752 -2.619 RESID 47 (S): CB 63.468 63.468 63.810 -0.342 RESID 47 (S): H 7.728 7.728 7.675 0.053 RESID 48 (N): N 121.049 121.049 120.064 0.985 RESID 48 (N): HA 4.590 4.590 4.439 0.151 RESID 48 (N): CA 53.600 53.600 55.542 -1.942 RESID 48 (N): CB 38.641 38.641 37.710 0.931 RESID 48 (N): H 8.228 8.228 8.724 -0.496 RESID 49 (D): N 120.276 120.276 118.509 1.767 RESID 49 (D): HA 4.530 4.530 4.566 -0.036 RESID 49 (D): CA 54.202 54.202 54.464 -0.262 RESID 49 (D): CB 40.374 40.374 41.793 -1.419 RESID 49 (D): H 8.192 8.192 8.509 -0.317 RESID 50 (K): N 120.660 120.660 118.349 2.311 RESID 50 (K): HA 4.200 4.200 4.020 0.180 RESID 50 (K): C 173.474 173.474 175.743 -2.269 RESID 50 (K): CA 56.300 56.300 57.608 -1.308 RESID 50 (K): CB 32.034 32.034 32.870 -0.836 RESID 50 (K): H 8.003 8.003 7.963 0.040 RESID 51 (R): N 121.278 121.278 119.476 1.802 RESID 51 (R): HA 4.200 4.200 4.168 0.032 RESID 51 (R): C 173.303 173.303 175.001 -1.698 RESID 51 (R): CA 56.283 56.283 56.784 -0.501 RESID 51 (R): CB 30.238 30.238 30.904 -0.666 RESID 51 (R): H 8.091 8.091 8.348 -0.257 RESID 52 (D): N 121.185 121.185 118.133 3.052 RESID 52 (D): HA 4.615 4.615 4.744 -0.129 RESID 52 (D): C 173.777 173.777 177.022 -3.245 RESID 52 (D): CA 53.979 53.979 55.373 -1.394 RESID 52 (D): CB 40.245 40.245 41.874 -1.629 RESID 52 (D): H 8.261 8.261 8.427 -0.166 RESID 53 (V): N 121.902 121.902 119.875 2.027 RESID 53 (V): HA 3.950 3.950 4.276 -0.326 RESID 53 (V): C 173.279 173.279 176.501 -3.222 RESID 53 (V): CA 63.176 63.176 63.607 -0.431 RESID 53 (V): CB 32.099 32.099 32.568 -0.469 RESID 53 (V): H 7.997 7.997 8.037 -0.040 RESID 54 (K): N 123.522 123.522 121.660 1.862 RESID 54 (K): HA 4.260 4.260 4.131 0.129 RESID 54 (K): C 174.481 174.481 178.623 -4.142 RESID 54 (K): CA 56.347 56.347 59.845 -3.498 RESID 54 (K): CB 32.099 32.099 31.937 0.162 RESID 54 (K): H 8.054 8.054 8.265 -0.211 RESID 55 (V): N 120.647 120.647 117.982 2.665 RESID 55 (V): HA 3.947 3.947 3.767 0.180 RESID 55 (V): C 174.955 174.955 177.540 -2.585 RESID 55 (V): CA 64.600 64.600 65.607 -1.007 RESID 55 (V): CB 31.877 31.877 30.998 0.879 RESID 55 (V): H 8.225 8.225 8.005 0.220 RESID 56 (S): N 117.785 117.785 116.015 1.770 RESID 56 (S): HA 4.390 4.390 4.160 0.230 RESID 56 (S): C 172.300 172.300 176.712 -4.412 RESID 56 (S): CA 60.000 60.000 62.364 -2.364 RESID 56 (S): CB 62.879 62.879 63.041 -0.162 RESID 56 (S): H 8.260 8.260 7.880 0.380 RESID 57 (L): N 123.318 123.318 122.293 1.025 RESID 57 (L): HA 4.090 4.090 4.149 -0.059 RESID 57 (L): C 175.932 175.932 178.552 -2.620 RESID 57 (L): CA 57.502 57.502 58.546 -1.044 RESID 57 (L): CB 41.721 41.721 42.201 -0.480 RESID 57 (L): H 8.091 8.091 8.137 -0.046 RESID 58 (F): N 118.020 118.020 118.446 -0.426 RESID 58 (F): HA 4.330 4.330 3.978 0.352 RESID 58 (F): C 174.912 174.912 177.650 -2.738 RESID 58 (F): CA 60.600 60.600 61.586 -0.986 RESID 58 (F): CB 38.552 38.552 38.701 -0.149 RESID 58 (F): H 8.066 8.066 8.546 -0.480 RESID 59 (T): N 115.324 115.324 116.132 -0.808 RESID 59 (T): HA 4.310 4.310 4.075 0.235 RESID 59 (T): C 173.380 173.380 176.305 -2.925 RESID 59 (T): CA 66.313 66.313 67.621 -1.308 RESID 59 (T): CB 67.700 67.700 68.942 -1.242 RESID 59 (T): H 8.287 8.287 8.292 -0.005 RESID 60 (A): N 123.621 123.621 124.821 -1.200 RESID 60 (A): HA 4.280 4.280 3.999 0.281 RESID 60 (A): C 176.978 176.978 179.535 -2.557 RESID 60 (A): CA 55.100 55.100 55.333 -0.233 RESID 60 (A): CB 17.728 17.728 18.358 -0.630 RESID 60 (A): H 7.983 7.983 8.241 -0.258 RESID 61 (F): N 118.520 118.520 118.195 0.325 RESID 61 (F): HA 4.260 4.260 4.095 0.165 RESID 61 (F): C 175.369 175.369 177.674 -2.305 RESID 61 (F): CA 60.179 60.179 62.651 -2.472 RESID 61 (F): CB 38.706 38.706 38.952 -0.246 RESID 61 (F): H 8.007 8.007 8.733 -0.726 RESID 62 (F): N 122.314 122.314 119.688 2.626 RESID 62 (F): HA 4.000 4.000 4.105 -0.105 RESID 62 (F): C 174.697 174.697 177.537 -2.840 RESID 62 (F): CA 60.517 60.517 62.872 -2.355 RESID 62 (F): CB 38.770 38.770 39.241 -0.471 RESID 62 (F): H 8.546 8.546 8.291 0.255 RESID 63 (L): N 119.399 119.399 119.514 -0.115 RESID 63 (L): HA 3.870 3.870 3.884 -0.014 RESID 63 (L): C 175.774 175.774 178.935 -3.161 RESID 63 (L): CA 56.925 56.925 58.270 -1.345 RESID 63 (L): CB 41.207 41.207 41.731 -0.524 RESID 63 (L): H 8.396 8.396 8.732 -0.336 RESID 64 (A): N 120.221 120.221 121.147 -0.926 RESID 64 (A): HA 3.960 3.960 3.958 0.002 RESID 64 (A): C 177.267 177.267 179.426 -2.159 RESID 64 (A): CA 54.600 54.600 54.980 -0.380 RESID 64 (A): CB 17.784 17.784 18.023 -0.239 RESID 64 (A): H 8.025 8.025 8.014 0.011 RESID 65 (T): N 113.648 113.648 115.920 -2.272 RESID 65 (T): HA 3.980 3.980 3.782 0.198 RESID 65 (T): CA 66.291 66.291 66.688 -0.397 RESID 65 (T): CB 67.914 67.914 68.757 -0.843 RESID 65 (T): H 7.717 7.717 7.749 -0.032 RESID 66 (I): N 120.291 120.291 120.001 0.290 RESID 66 (I): HA 3.740 3.740 3.587 0.153 RESID 66 (I): C 174.951 174.951 178.058 -3.107 RESID 66 (I): CA 64.880 64.880 64.118 0.761 RESID 66 (I): CB 37.166 37.166 37.407 -0.241 RESID 66 (I): H 7.738 7.738 8.150 -0.412 RESID 67 (M): N 117.618 117.618 117.549 0.069 RESID 67 (M): HA 4.220 4.220 4.102 0.118 RESID 67 (M): C 175.142 175.142 177.837 -2.695 RESID 67 (M): CA 56.723 56.723 58.146 -1.423 RESID 67 (M): CB 31.951 31.951 33.289 -1.338 RESID 67 (M): H 7.823 7.823 8.256 -0.433 RESID 68 (G): N 107.110 107.110 105.549 1.561 RESID 68 (G): C 172.260 172.260 175.475 -3.215 RESID 68 (G): CA 45.800 45.800 45.687 0.113 RESID 68 (G): H 7.937 7.937 8.117 -0.180 RESID 69 (V): N 120.431 120.431 119.385 1.046 RESID 69 (V): HA 4.220 4.220 3.668 0.552 RESID 69 (V): CA 63.900 63.900 65.234 -1.334 RESID 69 (V): CB 31.506 31.506 31.813 -0.307 RESID 69 (V): H 7.697 7.697 8.441 -0.744 RESID 70 (R): N 121.420 121.420 115.476 5.944 RESID 70 (R): HA 3.810 3.810 4.383 -0.573 RESID 70 (R): CA 56.400 56.400 56.453 -0.053 RESID 70 (R): CB 30.097 30.097 30.207 -0.110 RESID 70 (R): H 7.889 7.889 7.801 0.088 RESID 71 (F): N 119.949 119.949 120.269 -0.320 RESID 71 (F): HA 4.510 4.510 4.274 0.236 RESID 71 (F): CA 58.600 58.600 59.706 -1.106 RESID 71 (F): CB 39.145 39.145 39.550 -0.405 RESID 71 (F): H 8.101 8.101 8.581 -0.480 RESID 72 (K): N 122.193 122.193 115.776 6.417 RESID 72 (K): CA 56.800 56.800 58.478 -1.678 RESID 72 (K): CB 32.322 32.322 31.032 1.290 RESID 72 (K): H 8.090 8.090 8.642 -0.552 RESID 73 (R): N 119.650 119.650 121.001 -1.351 RESID 73 (R): CA 56.089 56.089 56.607 -0.518 RESID 73 (R): CB 30.171 30.171 30.273 -0.103 RESID 73 (R): H 8.052 8.052 8.159 -0.107 RESID 74 (S): N 115.734 115.734 114.661 1.073 RESID 74 (S): CA 58.355 58.355 58.023 0.332 RESID 74 (S): CB 63.404 63.404 62.766 0.638 RESID 74 (S): H 7.912 7.912 7.679 0.233 RESID 75 (K): N 122.370 122.370 124.050 -1.680 RESID 75 (K): CA 56.135 56.135 56.308 -0.173 RESID 75 (K): CB 32.175 32.175 31.084 1.091 RESID 75 (K): H 8.067 8.067 8.372 -0.305 RESID 77 (I): N 119.592 119.592 118.449 1.143 RESID 77 (I): HA 3.810 3.810 3.897 -0.087 RESID 77 (I): CA 64.900 64.900 62.976 1.924 RESID 77 (I): CB 39.145 39.145 38.566 0.579 RESID 77 (I): H 7.837 7.837 7.989 -0.152 RESID 78 (M): N 121.645 121.645 118.634 3.011 RESID 78 (M): CA 52.982 52.982 58.765 -5.783 RESID 78 (M): CB 32.173 32.173 30.555 1.618 RESID 78 (M): H 7.950 7.950 8.010 -0.060 RESID 79 (P): HA 4.140 4.140 4.371 -0.231 RESID 79 (P): C 173.921 173.921 177.809 -3.888 RESID 79 (P): CA 62.800 62.800 64.479 -1.679 RESID 79 (P): CB 31.136 31.136 31.930 -0.794 RESID 80 (A): N 124.431 124.431 119.122 5.309 RESID 80 (A): HA 4.400 4.400 3.880 0.520 RESID 80 (A): C 176.234 176.234 179.635 -3.401 RESID 80 (A): CA 53.300 53.300 54.406 -1.106 RESID 80 (A): CB 18.498 18.498 16.902 1.596 RESID 80 (A): H 8.320 8.320 8.417 -0.097 RESID 81 (G): N 106.834 106.834 107.180 -0.346 RESID 81 (G): C 172.398 172.398 175.731 -3.333 RESID 81 (G): CA 45.600 45.600 47.060 -1.460 RESID 81 (G): H 8.458 8.458 8.626 -0.168 RESID 82 (L): N 121.043 121.043 120.465 0.578 RESID 82 (L): HA 4.200 4.200 4.017 0.183 RESID 82 (L): C 174.783 174.783 178.551 -3.768 RESID 82 (L): CA 56.300 56.300 58.232 -1.932 RESID 82 (L): CB 42.106 42.106 42.008 0.097 RESID 82 (L): H 7.687 7.687 8.115 -0.428 RESID 83 (V): N 114.737 114.737 118.564 -3.827 RESID 83 (V): HA 3.980 3.980 3.613 0.367 RESID 83 (V): C 173.634 173.634 177.846 -4.212 RESID 83 (V): CA 62.400 62.400 65.785 -3.385 RESID 83 (V): CB 31.585 31.585 30.704 0.881 RESID 83 (V): H 7.602 7.602 7.789 -0.187 RESID 84 (A): N 124.320 124.320 121.181 3.139 RESID 84 (A): HA 4.150 4.150 3.993 0.157 RESID 84 (A): C 175.746 175.746 179.922 -4.176 RESID 84 (A): CA 53.300 53.300 55.269 -1.969 RESID 84 (A): CB 18.241 18.241 18.099 0.142 RESID 84 (A): H 7.891 7.891 8.119 -0.228 RESID 85 (G): N 106.807 106.807 107.211 -0.404 RESID 85 (G): C 171.752 171.752 175.946 -4.194 RESID 85 (G): CA 45.249 45.249 46.646 -1.397 RESID 85 (G): H 8.204 8.204 8.028 0.176 RESID 86 (L): N 121.266 121.266 122.222 -0.956 RESID 86 (L): HA 4.380 4.380 4.160 0.220 RESID 86 (L): C 173.702 173.702 178.676 -4.974 RESID 86 (L): CA 55.000 55.000 57.537 -2.537 RESID 86 (L): CB 42.298 42.298 41.295 1.003 RESID 86 (L): H 7.718 7.718 8.072 -0.354 RESID 87 (S): N 115.658 115.658 115.063 0.595 RESID 87 (S): HA 4.370 4.370 4.134 0.236 RESID 87 (S): C 172.479 172.479 176.738 -4.259 RESID 87 (S): CA 57.200 57.200 62.164 -4.964 RESID 87 (S): CB 64.174 64.174 63.177 0.997 RESID 87 (S): H 7.659 7.659 8.105 -0.446 RESID 88 (L): N 123.720 123.720 122.094 1.626 RESID 88 (L): HA 4.600 4.600 3.922 0.678 RESID 88 (L): C 175.932 175.932 179.014 -3.082 RESID 88 (L): CA 57.600 57.600 57.993 -0.393 RESID 88 (L): CB 41.400 41.400 41.934 -0.534 RESID 88 (L): H 8.733 8.733 8.149 0.584 RESID 89 (M): N 116.684 116.684 119.645 -2.961 RESID 89 (M): HA 4.280 4.280 4.064 0.216 RESID 89 (M): C 175.789 175.789 178.166 -2.377 RESID 89 (M): CA 56.915 56.915 59.041 -2.126 RESID 89 (M): CB 31.007 31.007 32.725 -1.718 RESID 89 (M): H 8.342 8.342 8.152 0.190 RESID 90 (M): N 119.182 119.182 117.633 1.549 RESID 90 (M): HA 4.110 4.110 4.225 -0.115 RESID 90 (M): C 175.588 175.588 178.730 -3.142 RESID 90 (M): CA 57.951 57.951 58.671 -0.720 RESID 90 (M): CB 32.226 32.226 31.960 0.266 RESID 90 (M): H 7.720 7.720 8.162 -0.442 RESID 91 (I): N 119.077 119.077 119.570 -0.493 RESID 91 (I): HA 4.110 4.110 3.899 0.211 RESID 91 (I): C 174.634 174.634 177.570 -2.936 RESID 91 (I): CA 64.100 64.100 64.253 -0.153 RESID 91 (I): CB 37.143 37.143 38.024 -0.881 RESID 91 (I): H 7.662 7.662 8.234 -0.572 RESID 92 (L): N 119.646 119.646 120.586 -0.940 RESID 92 (L): HA 4.530 4.530 4.159 0.371 RESID 92 (L): C 175.430 175.430 177.891 -2.461 RESID 92 (L): CA 57.800 57.800 57.323 0.477 RESID 92 (L): CB 40.758 40.758 41.876 -1.118 RESID 92 (L): H 8.142 8.142 7.788 0.354 RESID 93 (R): N 116.394 116.394 118.468 -2.074 RESID 93 (R): HA 4.140 4.140 4.315 -0.175 RESID 93 (R): C 175.961 175.961 178.201 -2.240 RESID 93 (R): CA 59.100 59.100 58.282 0.818 RESID 93 (R): CB 29.404 29.404 31.144 -1.740 RESID 93 (R): H 7.893 7.893 8.043 -0.150 RESID 94 (L): N 119.114 119.114 120.953 -1.839 RESID 94 (L): HA 4.110 4.110 4.093 0.017 RESID 94 (L): C 175.889 175.889 178.068 -2.179 RESID 94 (L): CA 57.300 57.300 57.356 -0.056 RESID 94 (L): CB 41.296 41.296 41.740 -0.444 RESID 94 (L): H 7.622 7.622 7.894 -0.272 RESID 95 (V): N 117.704 117.704 118.297 -0.593 RESID 95 (V): HA 3.530 3.530 3.694 -0.164 RESID 95 (V): C 175.042 175.042 177.379 -2.337 RESID 95 (V): CA 66.419 66.419 65.890 0.529 RESID 95 (V): CB 31.357 31.357 32.053 -0.697 RESID 95 (V): H 8.026 8.026 7.612 0.414 RESID 96 (L): N 117.185 117.185 113.305 3.880 RESID 96 (L): HA 3.980 3.980 4.517 -0.537 RESID 96 (L): C 176.579 176.579 177.042 -0.463 RESID 96 (L): CA 56.800 56.800 55.192 1.608 RESID 96 (L): CB 40.951 40.951 43.145 -2.194 RESID 96 (L): H 7.893 7.893 7.454 0.439 RESID 97 (L): N 118.471 118.471 117.153 1.318 RESID 97 (L): HA 4.180 4.180 3.912 0.268 RESID 97 (L): C 175.802 175.802 176.155 -0.353 RESID 97 (L): CA 56.300 56.300 56.237 0.063 RESID 97 (L): CB 41.592 41.592 40.510 1.082 RESID 97 (L): H 7.545 7.545 8.196 -0.651 RESID 98 (L): N 118.162 118.162 117.802 0.360 RESID 98 (L): HA 4.230 4.230 4.112 0.118 RESID 98 (L): C 174.174 174.174 178.049 -3.875 RESID 98 (L): CA 56.283 56.283 55.959 0.324 RESID 98 (L): CB 42.362 42.362 42.241 0.121 RESID 98 (L): H 7.688 7.688 7.940 -0.252 N HA C CA CB H RESID 3 (L): -0.823 ----- -2.827 0.852 -0.475 -0.188 RESID 4 (I): 1.216 -0.012 -2.879 1.132 -1.142 0.084 RESID 5 (G): 1.514 ----- -1.291 0.588 ----- -0.212 RESID 6 (F): -1.187 0.183 -1.839 -1.756 0.329 0.279 RESID 7 (G): 1.591 ----- -3.821 -0.349 ----- 0.063 RESID 8 (Y): -1.504 0.005 -3.422 0.251 -0.446 0.524 RESID 9 (A): -0.623 -0.014 -0.776 0.381 -0.522 -0.694 RESID 10 (A): -1.161 0.062 -3.185 -0.331 -0.604 0.083 RESID 11 (L): 2.355 0.012 -2.166 -0.135 0.303 0.074 RESID 12 (V): -2.141 0.103 -1.903 -1.012 0.476 -0.139 RESID 13 (T): 1.490 0.655 -2.834 -0.705 -0.869 -0.163 RESID 14 (F): -1.029 0.160 -2.540 -0.803 -0.107 0.200 RESID 15 (G): 1.580 ----- -3.148 -0.404 ----- -0.420 RESID 16 (S): -0.454 -0.023 ----- -1.306 -0.310 0.103 RESID 17 (I): -1.167 0.134 -4.375 -0.303 0.679 -0.415 RESID 18 (F): -1.113 0.361 -2.876 -1.669 -0.142 -0.529 RESID 19 (G): 0.343 ----- -2.430 -0.024 ----- 0.060 RESID 20 (Y): 3.915 0.201 -1.744 0.376 0.091 -0.086 RESID 21 (K): -0.646 0.422 -3.621 -1.956 -0.134 -0.424 RESID 22 (R): -3.899 ----- -2.089 -0.280 -0.233 -0.820 RESID 23 (R): 0.916 0.140 -2.558 -1.114 -0.374 0.044 RESID 24 (G): 2.724 ----- -1.342 0.537 ----- 0.105 RESID 25 (G): -3.496 ----- -2.232 -1.275 ----- 0.371 RESID 26 (V): -0.784 -0.072 0.990 -0.819 -0.505 0.511 RESID 27 (P): ----- ----- 1.171 -1.480 ----- ----- RESID 28 (S): -3.241 -0.046 ----- 1.421 ----- -0.784 RESID 29 (L): 4.081 0.103 -2.473 -0.648 1.315 0.242 RESID 30 (I): -1.723 0.514 -0.676 1.010 -0.258 -0.233 RESID 31 (A): 0.094 0.004 -2.726 0.382 0.035 -0.005 RESID 32 (G): -3.563 ----- -1.638 -0.366 ----- -0.065 RESID 33 (L): 0.476 -0.099 -2.394 -1.380 -0.347 -0.227 RESID 34 (F): 0.526 0.105 -3.090 -2.296 -0.033 -0.080 RESID 35 (V): -0.791 0.009 -2.520 -2.265 0.463 -0.121 RESID 36 (G): 1.655 ----- -2.058 -0.994 ----- -0.152 RESID 37 (C): -1.369 0.134 -2.877 -1.157 32.472 0.165 RESID 38 (L): 1.094 0.024 -1.691 -1.923 1.004 -0.555 RESID 39 (A): -0.306 0.122 -1.679 -1.336 -0.062 0.036 RESID 40 (G): -0.041 ----- -3.023 -1.040 ----- 0.114 RESID 41 (Y): -1.255 -0.296 -3.250 -1.868 -0.564 -0.566 RESID 42 (G): 2.797 ----- -2.963 0.799 ----- -0.033 RESID 43 (A): -2.357 0.072 -3.095 -1.026 0.126 -0.218 RESID 44 (Y): 0.188 0.096 -2.930 -2.696 -0.392 -0.168 RESID 45 (R): 1.512 -0.562 -1.905 -0.031 -0.621 0.370 RESID 46 (V): -3.207 0.249 -1.683 -0.375 -0.288 0.352 RESID 47 (S): 1.644 0.315 -3.217 -2.619 -0.342 0.053 RESID 48 (N): 0.985 0.151 ----- -1.942 0.931 -0.496 RESID 49 (D): 1.767 -0.036 ----- -0.262 -1.419 -0.317 RESID 50 (K): 2.311 0.180 -2.269 -1.308 -0.836 0.040 RESID 51 (R): 1.802 0.032 -1.698 -0.501 -0.666 -0.257 RESID 52 (D): 3.052 -0.129 -3.245 -1.394 -1.629 -0.166 RESID 53 (V): 2.027 -0.326 -3.222 -0.431 -0.469 -0.040 RESID 54 (K): 1.862 0.129 -4.142 -3.498 0.162 -0.211 RESID 55 (V): 2.665 0.180 -2.585 -1.007 0.879 0.220 RESID 56 (S): 1.770 0.230 -4.412 -2.364 -0.162 0.380 RESID 57 (L): 1.025 -0.059 -2.620 -1.044 -0.480 -0.046 RESID 58 (F): -0.426 0.352 -2.738 -0.986 -0.149 -0.480 RESID 59 (T): -0.808 0.235 -2.925 -1.308 -1.242 -0.005 RESID 60 (A): -1.200 0.281 -2.557 -0.233 -0.630 -0.258 RESID 61 (F): 0.325 0.165 -2.305 -2.472 -0.246 -0.726 RESID 62 (F): 2.626 -0.105 -2.840 -2.355 -0.471 0.255 RESID 63 (L): -0.115 -0.014 -3.161 -1.345 -0.524 -0.336 RESID 64 (A): -0.926 0.002 -2.159 -0.380 -0.239 0.011 RESID 65 (T): -2.272 0.198 ----- -0.397 -0.843 -0.032 RESID 66 (I): 0.290 0.153 -3.107 0.761 -0.241 -0.412 RESID 67 (M): 0.069 0.118 -2.695 -1.423 -1.338 -0.433 RESID 68 (G): 1.561 ----- -3.215 0.113 ----- -0.180 RESID 69 (V): 1.046 0.552 ----- -1.334 -0.307 -0.744 RESID 70 (R): 5.944 -0.573 ----- -0.053 -0.110 0.088 RESID 71 (F): -0.320 0.236 ----- -1.106 -0.405 -0.480 RESID 72 (K): 6.417 ----- ----- -1.678 1.290 -0.552 RESID 73 (R): -1.351 ----- ----- -0.518 -0.103 -0.107 RESID 74 (S): 1.073 ----- ----- 0.332 0.638 0.233 RESID 75 (K): -1.680 ----- ----- -0.173 1.091 -0.305 RESID 77 (I): 1.143 -0.087 ----- 1.924 0.579 -0.152 RESID 78 (M): 3.011 ----- ----- -5.783 1.618 -0.060 RESID 79 (P): ----- -0.231 -3.888 -1.679 -0.794 ----- RESID 80 (A): 5.309 0.520 -3.401 -1.106 1.596 -0.097 RESID 81 (G): -0.346 ----- -3.333 -1.460 ----- -0.168 RESID 82 (L): 0.578 0.183 -3.768 -1.932 0.097 -0.428 RESID 83 (V): -3.827 0.367 -4.212 -3.385 0.881 -0.187 RESID 84 (A): 3.139 0.157 -4.176 -1.969 0.142 -0.228 RESID 85 (G): -0.404 ----- -4.194 -1.397 ----- 0.176 RESID 86 (L): -0.956 0.220 -4.974 -2.537 1.003 -0.354 RESID 87 (S): 0.595 0.236 -4.259 -4.964 0.997 -0.446 RESID 88 (L): 1.626 0.678 -3.082 -0.393 -0.534 0.584 RESID 89 (M): -2.961 0.216 -2.377 -2.126 -1.718 0.190 RESID 90 (M): 1.549 -0.115 -3.142 -0.720 0.266 -0.442 RESID 91 (I): -0.493 0.211 -2.936 -0.153 -0.881 -0.572 RESID 92 (L): -0.940 0.371 -2.461 0.477 -1.118 0.354 RESID 93 (R): -2.074 -0.175 -2.240 0.818 -1.740 -0.150 RESID 94 (L): -1.839 0.017 -2.179 -0.056 -0.444 -0.272 RESID 95 (V): -0.593 -0.164 -2.337 0.529 -0.697 0.414 RESID 96 (L): 3.880 -0.537 -0.463 1.608 -2.194 0.439 RESID 97 (L): 1.318 0.268 -0.353 0.063 1.082 -0.651 RESID 98 (L): 0.360 0.118 -3.875 0.324 0.121 -0.252 DATA CS_STAT_INFO N RMS: 2.091 ppm Count: 94 Average Difference: -0.325 +/- 2.077 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 100 Average Difference: -0.100 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 2.845 ppm Count: 81 Average Difference: 2.632 +/- 1.087 ppm DATA CS_STAT_INFO CA RMS: 1.551 ppm Count: 96 Average Difference: 0.831 +/- 1.316 ppm DATA CS_STAT_INFO CB RMS: 3.736 ppm Count: 81 Average Difference: -0.174 +/- 3.756 ppm DATA CS_STAT_INFO HN RMS: 0.339 ppm Count: 94 Average Difference: 0.121 +/- 0.319 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 120.637 -0.101 RESID 2 (D): CA 55.918 55.918 54.451 1.467 RESID 2 (D): CB 37.959 37.959 40.731 -2.772 RESID 2 (D): H 7.863 7.863 8.401 -0.538 RESID 3 (L): N 121.414 121.414 121.831 -0.417 RESID 3 (L): C 176.162 176.162 179.136 -2.974 RESID 3 (L): CA 57.600 57.600 56.990 0.610 RESID 3 (L): CB 41.657 41.657 42.014 -0.356 RESID 3 (L): H 8.285 8.285 7.864 0.421 RESID 4 (I): N 118.854 118.854 117.655 1.199 RESID 4 (I): HA 3.740 3.740 3.805 -0.065 RESID 4 (I): C 175.228 175.228 177.756 -2.528 RESID 4 (I): CA 64.500 64.500 63.662 0.838 RESID 4 (I): CB 37.102 37.102 37.824 -0.722 RESID 4 (I): H 8.031 8.031 7.882 0.149 RESID 5 (G): N 107.478 107.478 106.287 1.191 RESID 5 (G): C 174.424 174.424 176.048 -1.624 RESID 5 (G): CA 47.059 47.059 46.787 0.272 RESID 5 (G): H 8.148 8.148 8.259 -0.111 RESID 6 (F): N 122.774 122.774 123.832 -1.058 RESID 6 (F): HA 4.480 4.480 4.249 0.231 RESID 6 (F): C 175.113 175.113 177.228 -2.115 RESID 6 (F): CA 60.017 60.017 61.820 -1.803 RESID 6 (F): CB 38.774 38.774 38.511 0.263 RESID 6 (F): H 8.194 8.194 8.700 -0.506 RESID 7 (G): N 107.938 107.938 106.374 1.564 RESID 7 (G): C 171.838 171.838 175.650 -3.812 RESID 7 (G): CA 47.100 47.100 47.549 -0.449 RESID 7 (G): H 8.697 8.697 8.649 0.048 RESID 8 (Y): N 121.785 121.785 123.469 -1.684 RESID 8 (Y): HA 4.150 4.150 4.164 -0.014 RESID 8 (Y): C 174.180 174.180 177.624 -3.444 RESID 8 (Y): CA 61.300 61.300 60.218 1.082 RESID 8 (Y): CB 37.959 37.959 38.302 -0.343 RESID 8 (Y): H 8.710 8.710 8.167 0.543 RESID 9 (A): N 120.233 120.233 120.437 -0.204 RESID 9 (A): HA 3.950 3.950 4.035 -0.085 RESID 9 (A): C 178.059 178.059 178.883 -0.824 RESID 9 (A): CA 54.872 54.872 54.378 0.494 RESID 9 (A): CB 17.562 17.562 18.043 -0.481 RESID 9 (A): H 7.843 7.843 8.208 -0.365 RESID 10 (A): N 121.797 121.797 123.122 -1.325 RESID 10 (A): HA 3.950 3.950 4.009 -0.059 RESID 10 (A): C 176.191 176.191 179.495 -3.304 RESID 10 (A): CA 54.600 54.600 54.941 -0.341 RESID 10 (A): CB 17.562 17.562 18.379 -0.817 RESID 10 (A): H 8.212 8.212 8.220 -0.008 RESID 11 (L): N 119.442 119.442 117.369 2.073 RESID 11 (L): HA 3.937 3.937 4.067 -0.130 RESID 11 (L): C 176.694 176.694 178.902 -2.208 RESID 11 (L): CA 57.800 57.800 58.019 -0.219 RESID 11 (L): CB 41.222 41.222 41.099 0.123 RESID 11 (L): H 8.065 8.065 8.354 -0.289 RESID 12 (V): N 118.323 118.323 120.523 -2.200 RESID 12 (V): HA 3.640 3.640 3.636 0.004 RESID 12 (V): C 176.536 176.536 178.633 -2.097 RESID 12 (V): CA 65.400 65.400 67.015 -1.615 RESID 12 (V): CB 31.135 31.135 30.795 0.340 RESID 12 (V): H 8.051 8.051 8.397 -0.346 RESID 13 (T): N 118.298 118.298 116.455 1.843 RESID 13 (T): HA 4.660 4.660 4.067 0.593 RESID 13 (T): C 173.734 173.734 176.575 -2.841 RESID 13 (T): CA 66.300 66.300 67.138 -0.838 RESID 13 (T): CB 67.775 67.775 68.741 -0.966 RESID 13 (T): H 7.944 7.944 8.003 -0.059 RESID 14 (F): N 121.328 121.328 122.500 -1.172 RESID 14 (F): HA 4.340 4.340 4.287 0.053 RESID 14 (F): C 174.783 174.783 177.480 -2.697 RESID 14 (F): CA 60.500 60.500 61.478 -0.979 RESID 14 (F): CB 38.626 38.626 38.906 -0.280 RESID 14 (F): H 8.567 8.567 8.424 0.143 RESID 15 (G): N 106.871 106.871 105.195 1.676 RESID 15 (G): C 172.858 172.858 176.648 -3.790 RESID 15 (G): CA 46.900 46.900 47.160 -0.260 RESID 15 (G): H 8.475 8.475 9.067 -0.592 RESID 16 (S): N 116.214 116.214 117.457 -1.243 RESID 16 (S): HA 4.280 4.280 4.475 -0.195 RESID 16 (S): CA 60.300 60.300 61.371 -1.071 RESID 16 (S): CB 62.879 62.879 63.214 -0.335 RESID 16 (S): H 7.963 7.963 8.005 -0.042 RESID 17 (I): N 121.024 121.024 121.810 -0.786 RESID 17 (I): HA 3.946 3.946 3.889 0.057 RESID 17 (I): C 173.935 173.935 178.185 -4.250 RESID 17 (I): CA 63.100 63.100 63.517 -0.417 RESID 17 (I): CB 38.107 38.107 37.464 0.643 RESID 17 (I): H 7.676 7.676 8.022 -0.346 RESID 18 (F): N 117.142 117.142 119.019 -1.877 RESID 18 (F): HA 4.430 4.430 4.004 0.426 RESID 18 (F): C 173.504 173.504 176.141 -2.637 RESID 18 (F): CA 58.500 58.500 61.126 -2.626 RESID 18 (F): CB 38.774 38.774 39.124 -0.350 RESID 18 (F): H 7.703 7.703 8.344 -0.641 RESID 19 (G): N 107.303 107.303 104.937 2.366 RESID 19 (G): C 171.593 171.593 173.578 -1.985 RESID 19 (G): CA 45.600 45.600 44.882 0.718 RESID 19 (G): H 7.722 7.722 7.760 -0.038 RESID 20 (Y): N 119.862 119.862 123.232 -3.370 RESID 20 (Y): HA 4.392 4.392 4.278 0.114 RESID 20 (Y): C 173.174 173.174 176.057 -2.883 RESID 20 (Y): CA 58.500 58.500 57.624 0.876 RESID 20 (Y): CB 38.404 38.404 38.427 -0.023 RESID 20 (Y): H 7.880 7.880 8.448 -0.568 RESID 21 (K): N 122.335 122.335 126.927 -4.592 RESID 21 (K): HA 4.390 4.390 3.756 0.634 RESID 21 (K): C 173.547 173.547 176.376 -2.829 RESID 21 (K): CA 55.800 55.800 58.721 -2.921 RESID 21 (K): CB 32.396 32.396 32.697 -0.301 RESID 21 (K): H 7.934 7.934 8.358 -0.424 RESID 22 (R): N 120.612 120.612 113.913 6.699 RESID 22 (R): C 173.547 173.547 174.790 -1.243 RESID 22 (R): CA 55.834 55.834 55.282 0.552 RESID 22 (R): CB 30.101 30.101 32.293 -2.192 RESID 22 (R): H 7.905 7.905 7.567 0.338 RESID 23 (R): N 121.748 121.748 122.572 -0.824 RESID 23 (R): HA 4.310 4.310 4.502 -0.192 RESID 23 (R): C 173.863 173.863 177.135 -3.272 RESID 23 (R): CA 55.800 55.800 56.958 -1.158 RESID 23 (R): CB 30.245 30.245 30.834 -0.589 RESID 23 (R): H 8.175 8.175 8.853 -0.678 RESID 24 (G): N 109.528 109.528 108.005 1.523 RESID 24 (G): C 171.752 171.752 173.954 -2.202 RESID 24 (G): CA 44.900 44.900 44.769 0.131 RESID 24 (G): H 8.264 8.264 8.627 -0.363 RESID 25 (G): N 108.563 108.563 108.008 0.555 RESID 25 (G): C 171.701 171.701 174.439 -2.738 RESID 25 (G): CA 44.600 44.600 44.447 0.153 RESID 25 (G): H 8.208 8.208 7.871 0.337 RESID 26 (V): N 121.164 121.164 121.570 -0.406 RESID 26 (V): HA 4.010 4.010 4.041 -0.031 RESID 26 (V): C 175.888 175.888 176.279 -0.391 RESID 26 (V): CA 63.900 63.900 64.873 -0.973 RESID 26 (V): CB 30.690 30.690 31.105 -0.415 RESID 26 (V): H 8.485 8.485 8.243 0.242 RESID 27 (P): C 177.660 177.660 175.789 1.871 RESID 27 (P): CA 61.847 61.847 63.917 -2.070 RESID 28 (S): N 116.023 116.023 115.597 0.426 RESID 28 (S): HA 4.280 4.280 4.531 -0.251 RESID 28 (S): CA 61.100 61.100 60.042 1.058 RESID 28 (S): H 7.948 7.948 8.417 -0.469 RESID 29 (L): N 124.029 124.029 121.221 2.808 RESID 29 (L): HA 4.170 4.170 4.026 0.144 RESID 29 (L): C 176.132 176.132 178.299 -2.167 RESID 29 (L): CA 57.500 57.500 58.374 -0.874 RESID 29 (L): CB 42.038 42.038 41.181 0.857 RESID 29 (L): H 8.201 8.201 7.491 0.710 RESID 30 (I): N 117.098 117.098 118.713 -1.615 RESID 30 (I): HA 4.370 4.370 3.851 0.519 RESID 30 (I): C 176.478 176.478 177.000 -0.522 RESID 30 (I): CA 63.079 63.079 62.220 0.859 RESID 30 (I): CB 36.973 36.973 37.297 -0.325 RESID 30 (I): H 7.662 7.662 8.063 -0.401 RESID 31 (A): N 122.447 122.447 122.398 0.049 RESID 31 (A): HA 4.034 4.034 4.202 -0.168 RESID 31 (A): C 177.067 177.067 179.808 -2.741 RESID 31 (A): CA 55.962 55.962 55.489 0.473 RESID 31 (A): CB 17.856 17.856 17.985 -0.129 RESID 31 (A): H 8.096 8.096 8.254 -0.158 RESID 32 (G): N 104.056 104.056 107.947 -3.891 RESID 32 (G): C 174.251 174.251 175.844 -1.593 RESID 32 (G): CA 46.500 46.500 46.852 -0.352 RESID 32 (G): H 8.123 8.123 8.155 -0.032 RESID 33 (L): N 123.250 123.250 122.869 0.381 RESID 33 (L): HA 3.857 3.857 3.992 -0.135 RESID 33 (L): C 176.033 176.033 178.251 -2.218 RESID 33 (L): CA 56.668 56.668 58.087 -1.419 RESID 33 (L): CB 41.721 41.721 42.111 -0.390 RESID 33 (L): H 7.914 7.914 8.157 -0.243 RESID 34 (F): N 119.757 119.757 119.205 0.552 RESID 34 (F): HA 4.200 4.200 4.115 0.085 RESID 34 (F): C 174.374 174.374 177.272 -2.898 RESID 34 (F): CA 59.876 59.876 61.285 -1.409 RESID 34 (F): CB 38.834 38.834 38.773 0.062 RESID 34 (F): H 8.287 8.287 8.171 0.116 RESID 35 (V): N 117.791 117.791 118.751 -0.960 RESID 35 (V): HA 3.610 3.610 3.361 0.249 RESID 35 (V): C 176.205 176.205 178.363 -2.158 RESID 35 (V): CA 64.559 64.559 66.795 -2.236 RESID 35 (V): CB 31.432 31.432 31.555 -0.123 RESID 35 (V): H 8.235 8.235 8.256 -0.021 RESID 36 (G): N 108.551 108.551 107.085 1.466 RESID 36 (G): C 173.749 173.749 175.605 -1.856 RESID 36 (G): CA 46.083 46.083 47.122 -1.039 RESID 36 (G): H 8.178 8.178 8.518 -0.340 RESID 37 (C): N 121.173 121.173 122.511 -1.338 RESID 37 (C): HA 4.180 4.180 4.171 0.009 RESID 37 (C): C 173.710 173.710 176.625 -2.915 RESID 37 (C): CA 63.000 63.000 63.926 -0.926 RESID 37 (C): CB 60.283 60.283 27.854 32.429 RESID 37 (C): H 8.253 8.253 8.177 0.076 RESID 38 (L): N 120.283 120.283 119.479 0.804 RESID 38 (L): HA 4.060 4.060 4.023 0.037 RESID 38 (L): C 176.679 176.679 177.949 -1.270 RESID 38 (L): CA 56.027 56.027 58.097 -2.070 RESID 38 (L): CB 41.464 41.464 40.504 0.960 RESID 38 (L): H 7.965 7.965 8.536 -0.571 RESID 39 (A): N 122.249 122.249 121.996 0.253 RESID 39 (A): HA 4.142 4.142 3.953 0.189 RESID 39 (A): C 177.915 177.915 179.520 -1.605 RESID 39 (A): CA 53.717 53.717 55.198 -1.481 RESID 39 (A): CB 17.985 17.985 18.110 -0.125 RESID 39 (A): H 8.066 8.066 7.865 0.201 RESID 40 (G): N 107.377 107.377 107.273 0.104 RESID 40 (G): C 172.527 172.527 175.725 -3.198 RESID 40 (G): CA 45.450 45.450 46.850 -1.400 RESID 40 (G): H 8.172 8.172 8.308 -0.136 RESID 41 (Y): N 122.409 122.409 123.327 -0.918 RESID 41 (Y): HA 3.799 3.799 4.235 -0.436 RESID 41 (Y): C 174.208 174.208 177.627 -3.419 RESID 41 (Y): CA 59.245 59.245 60.725 -1.480 RESID 41 (Y): CB 37.936 37.936 38.512 -0.576 RESID 41 (Y): H 7.800 7.800 8.534 -0.734 RESID 42 (G): N 106.935 106.935 107.332 -0.397 RESID 42 (G): C 172.642 172.642 175.184 -2.542 RESID 42 (G): CA 46.265 46.265 45.550 0.715 RESID 42 (G): H 8.199 8.199 7.739 0.460 RESID 43 (A): N 123.018 123.018 123.737 -0.719 RESID 43 (A): HA 4.150 4.150 4.039 0.111 RESID 43 (A): C 176.398 176.398 178.796 -2.398 RESID 43 (A): CA 52.883 52.883 54.301 -1.418 RESID 43 (A): CB 18.241 18.241 18.886 -0.645 RESID 43 (A): H 7.758 7.758 7.923 -0.165 RESID 44 (Y): N 119.664 119.664 116.547 3.117 RESID 44 (Y): HA 4.318 4.318 3.956 0.362 RESID 44 (Y): C 174.180 174.180 176.730 -2.550 RESID 44 (Y): CA 58.593 58.593 61.474 -2.881 RESID 44 (Y): CB 38.192 38.192 37.298 0.894 RESID 44 (Y): H 7.920 7.920 8.401 -0.481 RESID 45 (R): N 119.516 119.516 117.683 1.833 RESID 45 (R): HA 3.930 3.930 4.518 -0.588 RESID 45 (R): C 174.423 174.423 175.857 -1.434 RESID 45 (R): CA 56.027 56.027 55.576 0.451 RESID 45 (R): CB 30.173 30.173 32.150 -1.977 RESID 45 (R): H 7.956 7.956 8.462 -0.506 RESID 46 (V): N 116.437 116.437 119.126 -2.689 RESID 46 (V): HA 4.060 4.060 3.904 0.156 RESID 46 (V): C 173.806 173.806 175.480 -1.674 RESID 46 (V): CA 62.300 62.300 63.208 -0.908 RESID 46 (V): CB 31.521 31.521 31.965 -0.444 RESID 46 (V): H 7.489 7.489 6.994 0.495 RESID 47 (S): N 117.185 117.185 113.189 3.996 RESID 47 (S): HA 4.401 4.401 4.329 0.072 RESID 47 (S): C 172.074 172.074 175.762 -3.688 RESID 47 (S): CA 58.133 58.133 59.375 -1.242 RESID 47 (S): CB 63.468 63.468 63.625 -0.157 RESID 47 (S): H 7.728 7.728 7.467 0.261 RESID 48 (N): N 121.049 121.049 126.040 -4.991 RESID 48 (N): HA 4.590 4.590 4.413 0.177 RESID 48 (N): CA 53.600 53.600 56.165 -2.565 RESID 48 (N): CB 38.641 38.641 36.970 1.671 RESID 48 (N): H 8.228 8.228 9.046 -0.818 RESID 49 (D): N 120.276 120.276 122.403 -2.127 RESID 49 (D): HA 4.530 4.530 4.522 0.008 RESID 49 (D): CA 54.202 54.202 55.390 -1.188 RESID 49 (D): CB 40.374 40.374 41.658 -1.284 RESID 49 (D): H 8.192 8.192 8.561 -0.369 RESID 50 (K): N 120.660 120.660 116.300 4.360 RESID 50 (K): HA 4.200 4.200 4.455 -0.255 RESID 50 (K): C 173.474 173.474 174.352 -0.878 RESID 50 (K): CA 56.300 56.300 54.951 1.349 RESID 50 (K): CB 32.034 32.034 35.469 -3.436 RESID 50 (K): H 8.003 8.003 7.446 0.557 RESID 51 (R): N 121.278 121.278 119.789 1.489 RESID 51 (R): HA 4.200 4.200 4.077 0.123 RESID 51 (R): C 173.303 173.303 175.245 -1.942 RESID 51 (R): CA 56.283 56.283 57.368 -1.085 RESID 51 (R): CB 30.238 30.238 30.294 -0.056 RESID 51 (R): H 8.091 8.091 8.479 -0.388 RESID 52 (D): N 121.185 121.185 122.148 -0.963 RESID 52 (D): HA 4.615 4.615 4.652 -0.037 RESID 52 (D): C 173.777 173.777 178.043 -4.266 RESID 52 (D): CA 53.979 53.979 55.675 -1.696 RESID 52 (D): CB 40.245 40.245 41.508 -1.263 RESID 52 (D): H 8.261 8.261 8.588 -0.327 RESID 53 (V): N 121.902 121.902 120.102 1.800 RESID 53 (V): HA 3.950 3.950 4.121 -0.171 RESID 53 (V): C 173.279 173.279 177.031 -3.752 RESID 53 (V): CA 63.176 63.176 64.030 -0.854 RESID 53 (V): CB 32.099 32.099 32.156 -0.056 RESID 53 (V): H 7.997 7.997 8.022 -0.025 RESID 54 (K): N 123.522 123.522 121.582 1.940 RESID 54 (K): HA 4.260 4.260 4.158 0.102 RESID 54 (K): C 174.481 174.481 178.538 -4.057 RESID 54 (K): CA 56.347 56.347 59.572 -3.225 RESID 54 (K): CB 32.099 32.099 32.225 -0.126 RESID 54 (K): H 8.054 8.054 8.317 -0.263 RESID 55 (V): N 120.647 120.647 117.959 2.688 RESID 55 (V): HA 3.947 3.947 3.823 0.124 RESID 55 (V): C 174.955 174.955 177.558 -2.603 RESID 55 (V): CA 64.600 64.600 65.512 -0.912 RESID 55 (V): CB 31.877 31.877 30.970 0.907 RESID 55 (V): H 8.225 8.225 8.027 0.198 RESID 56 (S): N 117.785 117.785 116.427 1.358 RESID 56 (S): HA 4.390 4.390 4.142 0.248 RESID 56 (S): C 172.300 172.300 176.668 -4.368 RESID 56 (S): CA 60.000 60.000 62.101 -2.101 RESID 56 (S): CB 62.879 62.879 63.000 -0.121 RESID 56 (S): H 8.260 8.260 7.658 0.602 RESID 57 (L): N 123.318 123.318 122.233 1.085 RESID 57 (L): HA 4.090 4.090 4.155 -0.065 RESID 57 (L): C 175.932 175.932 178.254 -2.322 RESID 57 (L): CA 57.502 57.502 58.326 -0.824 RESID 57 (L): CB 41.721 41.721 42.236 -0.515 RESID 57 (L): H 8.091 8.091 8.108 -0.017 RESID 58 (F): N 118.020 118.020 118.775 -0.755 RESID 58 (F): HA 4.330 4.330 4.001 0.329 RESID 58 (F): C 174.912 174.912 177.483 -2.571 RESID 58 (F): CA 60.600 60.600 61.738 -1.138 RESID 58 (F): CB 38.552 38.552 38.718 -0.166 RESID 58 (F): H 8.066 8.066 8.736 -0.670 RESID 59 (T): N 115.324 115.324 116.378 -1.054 RESID 59 (T): HA 4.310 4.310 4.183 0.127 RESID 59 (T): C 173.380 173.380 176.349 -2.969 RESID 59 (T): CA 66.313 66.313 67.448 -1.135 RESID 59 (T): CB 67.700 67.700 68.680 -0.980 RESID 59 (T): H 8.287 8.287 8.460 -0.173 RESID 60 (A): N 123.621 123.621 124.681 -1.060 RESID 60 (A): HA 4.280 4.280 4.083 0.197 RESID 60 (A): C 176.978 176.978 179.879 -2.901 RESID 60 (A): CA 55.100 55.100 55.105 -0.005 RESID 60 (A): CB 17.728 17.728 18.246 -0.518 RESID 60 (A): H 7.983 7.983 8.106 -0.123 RESID 61 (F): N 118.520 118.520 118.493 0.027 RESID 61 (F): HA 4.260 4.260 4.179 0.081 RESID 61 (F): C 175.369 175.369 177.271 -1.902 RESID 61 (F): CA 60.179 60.179 61.858 -1.679 RESID 61 (F): CB 38.706 38.706 39.194 -0.488 RESID 61 (F): H 8.007 8.007 8.782 -0.775 RESID 62 (F): N 122.314 122.314 120.318 1.996 RESID 62 (F): HA 4.000 4.000 4.078 -0.078 RESID 62 (F): C 174.697 174.697 177.266 -2.569 RESID 62 (F): CA 60.517 60.517 62.147 -1.630 RESID 62 (F): CB 38.770 38.770 38.946 -0.176 RESID 62 (F): H 8.546 8.546 8.136 0.410 RESID 63 (L): N 119.399 119.399 119.837 -0.438 RESID 63 (L): HA 3.870 3.870 3.742 0.128 RESID 63 (L): C 175.774 175.774 178.580 -2.806 RESID 63 (L): CA 56.925 56.925 58.880 -1.956 RESID 63 (L): CB 41.207 41.207 41.657 -0.450 RESID 63 (L): H 8.396 8.396 8.741 -0.345 RESID 64 (A): N 120.221 120.221 120.644 -0.423 RESID 64 (A): HA 3.960 3.960 3.842 0.118 RESID 64 (A): C 177.267 177.267 179.655 -2.388 RESID 64 (A): CA 54.600 54.600 55.493 -0.894 RESID 64 (A): CB 17.784 17.784 17.741 0.043 RESID 64 (A): H 8.025 8.025 8.053 -0.028 RESID 65 (T): N 113.648 113.648 115.371 -1.723 RESID 65 (T): HA 3.980 3.980 3.831 0.149 RESID 65 (T): CA 66.291 66.291 66.874 -0.583 RESID 65 (T): CB 67.914 67.914 68.781 -0.867 RESID 65 (T): H 7.717 7.717 7.718 -0.001 RESID 66 (I): N 120.291 120.291 121.211 -0.920 RESID 66 (I): HA 3.740 3.740 3.472 0.268 RESID 66 (I): C 174.951 174.951 178.482 -3.531 RESID 66 (I): CA 64.880 64.880 64.088 0.792 RESID 66 (I): CB 37.166 37.166 37.125 0.041 RESID 66 (I): H 7.738 7.738 7.960 -0.222 RESID 67 (M): N 117.618 117.618 116.980 0.638 RESID 67 (M): HA 4.220 4.220 4.078 0.142 RESID 67 (M): C 175.142 175.142 178.428 -3.286 RESID 67 (M): CA 56.723 56.723 57.882 -1.159 RESID 67 (M): CB 31.951 31.951 32.796 -0.845 RESID 67 (M): H 7.823 7.823 8.516 -0.693 RESID 68 (G): N 107.110 107.110 105.356 1.754 RESID 68 (G): C 172.260 172.260 175.758 -3.498 RESID 68 (G): CA 45.800 45.800 45.969 -0.169 RESID 68 (G): H 7.937 7.937 8.281 -0.344 RESID 69 (V): N 120.431 120.431 119.437 0.994 RESID 69 (V): HA 4.220 4.220 3.729 0.491 RESID 69 (V): CA 63.900 63.900 65.024 -1.124 RESID 69 (V): CB 31.506 31.506 31.665 -0.159 RESID 69 (V): H 7.697 7.697 8.442 -0.745 RESID 70 (R): N 121.420 121.420 118.452 2.968 RESID 70 (R): HA 3.810 3.810 4.562 -0.752 RESID 70 (R): CA 56.400 56.400 55.195 1.205 RESID 70 (R): CB 30.097 30.097 29.957 0.140 RESID 70 (R): H 7.889 7.889 7.577 0.312 RESID 71 (F): N 119.949 119.949 126.343 -6.394 RESID 71 (F): HA 4.510 4.510 4.608 -0.098 RESID 71 (F): CA 58.600 58.600 58.185 0.415 RESID 71 (F): CB 39.145 39.145 39.046 0.099 RESID 71 (F): H 8.101 8.101 9.094 -0.993 RESID 72 (K): N 122.193 122.193 124.525 -2.332 RESID 72 (K): CA 56.800 56.800 56.643 0.157 RESID 72 (K): CB 32.322 32.322 33.800 -1.478 RESID 72 (K): H 8.090 8.090 8.464 -0.374 RESID 73 (R): N 119.650 119.650 119.977 -0.327 RESID 73 (R): CA 56.089 56.089 56.322 -0.233 RESID 73 (R): CB 30.171 30.171 30.487 -0.316 RESID 73 (R): H 8.052 8.052 8.358 -0.306 RESID 74 (S): N 115.734 115.734 118.028 -2.294 RESID 74 (S): CA 58.355 58.355 57.418 0.937 RESID 74 (S): CB 63.404 63.404 65.092 -1.688 RESID 74 (S): H 7.912 7.912 7.715 0.197 RESID 75 (K): N 122.370 122.370 121.384 0.986 RESID 75 (K): CA 56.135 56.135 56.592 -0.457 RESID 75 (K): CB 32.175 32.175 33.025 -0.850 RESID 75 (K): H 8.067 8.067 8.237 -0.170 RESID 77 (I): N 119.592 119.592 118.597 0.995 RESID 77 (I): HA 3.810 3.810 3.967 -0.157 RESID 77 (I): CA 64.900 64.900 62.112 2.788 RESID 77 (I): CB 39.145 39.145 38.518 0.627 RESID 77 (I): H 7.837 7.837 7.855 -0.018 RESID 78 (M): N 121.645 121.645 118.943 2.702 RESID 78 (M): CA 52.982 52.982 59.666 -6.684 RESID 78 (M): CB 32.173 32.173 30.815 1.358 RESID 78 (M): H 7.950 7.950 7.990 -0.040 RESID 79 (P): HA 4.140 4.140 4.561 -0.421 RESID 79 (P): C 173.921 173.921 176.089 -2.168 RESID 79 (P): CA 62.800 62.800 62.493 0.307 RESID 79 (P): CB 31.136 31.136 29.483 1.653 RESID 80 (A): N 124.431 124.431 125.520 -1.089 RESID 80 (A): HA 4.400 4.400 4.029 0.371 RESID 80 (A): C 176.234 176.234 179.199 -2.965 RESID 80 (A): CA 53.300 53.300 55.689 -2.389 RESID 80 (A): CB 18.498 18.498 18.672 -0.174 RESID 80 (A): H 8.320 8.320 8.391 -0.071 RESID 81 (G): N 106.834 106.834 106.058 0.776 RESID 81 (G): C 172.398 172.398 175.862 -3.464 RESID 81 (G): CA 45.600 45.600 46.854 -1.254 RESID 81 (G): H 8.458 8.458 8.731 -0.273 RESID 82 (L): N 121.043 121.043 122.144 -1.101 RESID 82 (L): HA 4.200 4.200 3.999 0.201 RESID 82 (L): C 174.783 174.783 179.048 -4.265 RESID 82 (L): CA 56.300 56.300 57.658 -1.358 RESID 82 (L): CB 42.106 42.106 42.238 -0.132 RESID 82 (L): H 7.687 7.687 7.632 0.055 RESID 83 (V): N 114.737 114.737 115.086 -0.349 RESID 83 (V): HA 3.980 3.980 3.570 0.410 RESID 83 (V): C 173.634 173.634 177.471 -3.837 RESID 83 (V): CA 62.400 62.400 66.440 -4.040 RESID 83 (V): CB 31.585 31.585 31.130 0.456 RESID 83 (V): H 7.602 7.602 7.891 -0.289 RESID 84 (A): N 124.320 124.320 121.889 2.431 RESID 84 (A): HA 4.150 4.150 3.984 0.166 RESID 84 (A): C 175.746 175.746 179.789 -4.043 RESID 84 (A): CA 53.300 53.300 55.325 -2.025 RESID 84 (A): CB 18.241 18.241 17.806 0.435 RESID 84 (A): H 7.891 7.891 8.220 -0.329 RESID 85 (G): N 106.807 106.807 107.118 -0.311 RESID 85 (G): C 171.752 171.752 175.808 -4.056 RESID 85 (G): CA 45.249 45.249 46.496 -1.247 RESID 85 (G): H 8.204 8.204 8.366 -0.162 RESID 86 (L): N 121.266 121.266 122.750 -1.484 RESID 86 (L): HA 4.380 4.380 4.131 0.249 RESID 86 (L): C 173.702 173.702 179.112 -5.410 RESID 86 (L): CA 55.000 55.000 57.585 -2.585 RESID 86 (L): CB 42.298 42.298 41.398 0.900 RESID 86 (L): H 7.718 7.718 7.993 -0.275 RESID 87 (S): N 115.658 115.658 115.408 0.250 RESID 87 (S): HA 4.370 4.370 4.190 0.180 RESID 87 (S): C 172.479 172.479 176.736 -4.257 RESID 87 (S): CA 57.200 57.200 62.386 -5.186 RESID 87 (S): CB 64.174 64.174 63.221 0.953 RESID 87 (S): H 7.659 7.659 8.231 -0.572 RESID 88 (L): N 123.720 123.720 122.175 1.545 RESID 88 (L): HA 4.600 4.600 3.924 0.676 RESID 88 (L): C 175.932 175.932 178.868 -2.936 RESID 88 (L): CA 57.600 57.600 58.156 -0.556 RESID 88 (L): CB 41.400 41.400 41.833 -0.433 RESID 88 (L): H 8.733 8.733 8.208 0.525 RESID 89 (M): N 116.684 116.684 119.165 -2.481 RESID 89 (M): HA 4.280 4.280 4.098 0.182 RESID 89 (M): C 175.789 175.789 177.984 -2.195 RESID 89 (M): CA 56.915 56.915 58.723 -1.808 RESID 89 (M): CB 31.007 31.007 32.676 -1.669 RESID 89 (M): H 8.342 8.342 8.363 -0.021 RESID 90 (M): N 119.182 119.182 119.390 -0.208 RESID 90 (M): HA 4.110 4.110 4.061 0.049 RESID 90 (M): C 175.588 175.588 178.861 -3.273 RESID 90 (M): CA 57.951 57.951 59.019 -1.068 RESID 90 (M): CB 32.226 32.226 32.413 -0.187 RESID 90 (M): H 7.720 7.720 8.033 -0.313 RESID 91 (I): N 119.077 119.077 118.998 0.079 RESID 91 (I): HA 4.110 4.110 3.813 0.297 RESID 91 (I): C 174.634 174.634 177.459 -2.825 RESID 91 (I): CA 64.100 64.100 64.439 -0.339 RESID 91 (I): CB 37.143 37.143 38.050 -0.907 RESID 91 (I): H 7.662 7.662 8.252 -0.590 RESID 92 (L): N 119.646 119.646 120.606 -0.960 RESID 92 (L): HA 4.530 4.530 3.962 0.568 RESID 92 (L): C 175.430 175.430 178.637 -3.207 RESID 92 (L): CA 57.800 57.800 57.787 0.013 RESID 92 (L): CB 40.758 40.758 41.759 -1.001 RESID 92 (L): H 8.142 8.142 7.910 0.232 RESID 93 (R): N 116.394 116.394 118.241 -1.847 RESID 93 (R): HA 4.140 4.140 4.316 -0.176 RESID 93 (R): C 175.961 175.961 178.109 -2.148 RESID 93 (R): CA 59.100 59.100 58.409 0.691 RESID 93 (R): CB 29.404 29.404 30.931 -1.527 RESID 93 (R): H 7.893 7.893 8.255 -0.362 RESID 94 (L): N 119.114 119.114 122.235 -3.121 RESID 94 (L): HA 4.110 4.110 4.120 -0.010 RESID 94 (L): C 175.889 175.889 178.293 -2.404 RESID 94 (L): CA 57.300 57.300 57.781 -0.481 RESID 94 (L): CB 41.296 41.296 41.722 -0.426 RESID 94 (L): H 7.622 7.622 8.003 -0.381 RESID 95 (V): N 117.704 117.704 120.344 -2.640 RESID 95 (V): HA 3.530 3.530 3.737 -0.207 RESID 95 (V): C 175.042 175.042 177.565 -2.523 RESID 95 (V): CA 66.419 66.419 65.474 0.945 RESID 95 (V): CB 31.357 31.357 31.678 -0.321 RESID 95 (V): H 8.026 8.026 7.966 0.060 RESID 96 (L): N 117.185 117.185 117.443 -0.258 RESID 96 (L): HA 3.980 3.980 4.315 -0.335 RESID 96 (L): C 176.579 176.579 177.642 -1.063 RESID 96 (L): CA 56.800 56.800 56.189 0.611 RESID 96 (L): CB 40.951 40.951 42.334 -1.383 RESID 96 (L): H 7.893 7.893 7.514 0.379 RESID 97 (L): N 118.471 118.471 117.651 0.820 RESID 97 (L): HA 4.180 4.180 3.924 0.256 RESID 97 (L): C 175.802 175.802 176.003 -0.201 RESID 97 (L): CA 56.300 56.300 56.078 0.222 RESID 97 (L): CB 41.592 41.592 40.552 1.040 RESID 97 (L): H 7.545 7.545 8.390 -0.845 RESID 98 (L): N 118.162 118.162 114.812 3.350 RESID 98 (L): HA 4.230 4.230 4.403 -0.173 RESID 98 (L): C 174.174 174.174 176.812 -2.638 RESID 98 (L): CA 56.283 56.283 55.060 1.223 RESID 98 (L): CB 42.362 42.362 41.853 0.509 RESID 98 (L): H 7.688 7.688 7.909 -0.221 N HA C CA CB H RESID 3 (L): -0.417 ----- -2.974 0.610 -0.356 0.421 RESID 4 (I): 1.199 -0.065 -2.528 0.838 -0.722 0.149 RESID 5 (G): 1.191 ----- -1.624 0.272 ----- -0.111 RESID 6 (F): -1.058 0.231 -2.115 -1.803 0.263 -0.506 RESID 7 (G): 1.564 ----- -3.812 -0.449 ----- 0.048 RESID 8 (Y): -1.684 -0.014 -3.444 1.082 -0.343 0.543 RESID 9 (A): -0.204 -0.085 -0.824 0.494 -0.481 -0.365 RESID 10 (A): -1.325 -0.059 -3.304 -0.341 -0.817 -0.008 RESID 11 (L): 2.073 -0.130 -2.208 -0.219 0.123 -0.289 RESID 12 (V): -2.200 0.004 -2.097 -1.615 0.340 -0.346 RESID 13 (T): 1.843 0.593 -2.841 -0.838 -0.966 -0.059 RESID 14 (F): -1.172 0.053 -2.697 -0.979 -0.280 0.143 RESID 15 (G): 1.676 ----- -3.790 -0.260 ----- -0.592 RESID 16 (S): -1.243 -0.195 ----- -1.071 -0.335 -0.042 RESID 17 (I): -0.786 0.057 -4.250 -0.417 0.643 -0.346 RESID 18 (F): -1.877 0.426 -2.637 -2.626 -0.350 -0.641 RESID 19 (G): 2.366 ----- -1.985 0.718 ----- -0.038 RESID 20 (Y): -3.370 0.114 -2.883 0.876 -0.023 -0.568 RESID 21 (K): -4.592 0.634 -2.829 -2.921 -0.301 -0.424 RESID 22 (R): 6.699 ----- -1.243 0.552 -2.192 0.338 RESID 23 (R): -0.824 -0.192 -3.272 -1.158 -0.589 -0.678 RESID 24 (G): 1.523 ----- -2.202 0.131 ----- -0.363 RESID 25 (G): 0.555 ----- -2.738 0.153 ----- 0.337 RESID 26 (V): -0.406 -0.031 -0.391 -0.973 -0.415 0.242 RESID 27 (P): ----- ----- 1.871 -2.070 ----- ----- RESID 28 (S): 0.426 -0.251 ----- 1.058 ----- -0.469 RESID 29 (L): 2.808 0.144 -2.167 -0.874 0.857 0.710 RESID 30 (I): -1.615 0.519 -0.522 0.859 -0.325 -0.401 RESID 31 (A): 0.049 -0.168 -2.741 0.473 -0.129 -0.158 RESID 32 (G): -3.891 ----- -1.593 -0.352 ----- -0.032 RESID 33 (L): 0.381 -0.135 -2.218 -1.419 -0.390 -0.243 RESID 34 (F): 0.552 0.085 -2.898 -1.409 0.062 0.116 RESID 35 (V): -0.960 0.249 -2.158 -2.236 -0.123 -0.021 RESID 36 (G): 1.466 ----- -1.856 -1.039 ----- -0.340 RESID 37 (C): -1.338 0.009 -2.915 -0.926 32.429 0.076 RESID 38 (L): 0.804 0.037 -1.270 -2.070 0.960 -0.571 RESID 39 (A): 0.253 0.189 -1.605 -1.481 -0.125 0.201 RESID 40 (G): 0.104 ----- -3.198 -1.400 ----- -0.136 RESID 41 (Y): -0.918 -0.436 -3.419 -1.480 -0.576 -0.734 RESID 42 (G): -0.397 ----- -2.542 0.715 ----- 0.460 RESID 43 (A): -0.719 0.111 -2.398 -1.418 -0.645 -0.165 RESID 44 (Y): 3.117 0.362 -2.550 -2.881 0.894 -0.481 RESID 45 (R): 1.833 -0.588 -1.434 0.451 -1.977 -0.506 RESID 46 (V): -2.689 0.156 -1.674 -0.908 -0.444 0.495 RESID 47 (S): 3.996 0.072 -3.688 -1.242 -0.157 0.261 RESID 48 (N): -4.991 0.177 ----- -2.565 1.671 -0.818 RESID 49 (D): -2.127 0.008 ----- -1.188 -1.284 -0.369 RESID 50 (K): 4.360 -0.255 -0.878 1.349 -3.436 0.557 RESID 51 (R): 1.489 0.123 -1.942 -1.085 -0.056 -0.388 RESID 52 (D): -0.963 -0.037 -4.266 -1.696 -1.263 -0.327 RESID 53 (V): 1.800 -0.171 -3.752 -0.854 -0.056 -0.025 RESID 54 (K): 1.940 0.102 -4.057 -3.225 -0.126 -0.263 RESID 55 (V): 2.688 0.124 -2.603 -0.912 0.907 0.198 RESID 56 (S): 1.358 0.248 -4.368 -2.101 -0.121 0.602 RESID 57 (L): 1.085 -0.065 -2.322 -0.824 -0.515 -0.017 RESID 58 (F): -0.755 0.329 -2.571 -1.138 -0.166 -0.670 RESID 59 (T): -1.054 0.127 -2.969 -1.135 -0.980 -0.173 RESID 60 (A): -1.060 0.197 -2.901 -0.005 -0.518 -0.123 RESID 61 (F): 0.027 0.081 -1.902 -1.679 -0.488 -0.775 RESID 62 (F): 1.996 -0.078 -2.569 -1.630 -0.176 0.410 RESID 63 (L): -0.438 0.128 -2.806 -1.956 -0.450 -0.345 RESID 64 (A): -0.423 0.118 -2.388 -0.894 0.043 -0.028 RESID 65 (T): -1.723 0.149 ----- -0.583 -0.867 -0.001 RESID 66 (I): -0.920 0.268 -3.531 0.792 0.041 -0.222 RESID 67 (M): 0.638 0.142 -3.286 -1.159 -0.845 -0.693 RESID 68 (G): 1.754 ----- -3.498 -0.169 ----- -0.344 RESID 69 (V): 0.994 0.491 ----- -1.124 -0.159 -0.745 RESID 70 (R): 2.968 -0.752 ----- 1.205 0.140 0.312 RESID 71 (F): -6.394 -0.098 ----- 0.415 0.099 -0.993 RESID 72 (K): -2.332 ----- ----- 0.157 -1.478 -0.374 RESID 73 (R): -0.327 ----- ----- -0.233 -0.316 -0.306 RESID 74 (S): -2.294 ----- ----- 0.937 -1.688 0.197 RESID 75 (K): 0.986 ----- ----- -0.457 -0.850 -0.170 RESID 77 (I): 0.995 -0.157 ----- 2.788 0.627 -0.018 RESID 78 (M): 2.702 ----- ----- -6.684 1.358 -0.040 RESID 79 (P): ----- -0.421 -2.168 0.307 1.653 ----- RESID 80 (A): -1.089 0.371 -2.965 -2.389 -0.174 -0.071 RESID 81 (G): 0.776 ----- -3.464 -1.254 ----- -0.273 RESID 82 (L): -1.101 0.201 -4.265 -1.358 -0.132 0.055 RESID 83 (V): -0.349 0.410 -3.837 -4.040 0.456 -0.289 RESID 84 (A): 2.431 0.166 -4.043 -2.025 0.435 -0.329 RESID 85 (G): -0.311 ----- -4.056 -1.247 ----- -0.162 RESID 86 (L): -1.484 0.249 -5.410 -2.585 0.900 -0.275 RESID 87 (S): 0.250 0.180 -4.257 -5.186 0.953 -0.572 RESID 88 (L): 1.545 0.676 -2.936 -0.556 -0.433 0.525 RESID 89 (M): -2.481 0.182 -2.195 -1.808 -1.669 -0.021 RESID 90 (M): -0.208 0.049 -3.273 -1.068 -0.187 -0.313 RESID 91 (I): 0.079 0.297 -2.825 -0.339 -0.907 -0.590 RESID 92 (L): -0.960 0.568 -3.207 0.013 -1.001 0.232 RESID 93 (R): -1.847 -0.176 -2.148 0.691 -1.527 -0.362 RESID 94 (L): -3.121 -0.010 -2.404 -0.481 -0.426 -0.381 RESID 95 (V): -2.640 -0.207 -2.523 0.945 -0.321 0.060 RESID 96 (L): -0.258 -0.335 -1.063 0.611 -1.383 0.379 RESID 97 (L): 0.820 0.256 -0.201 0.222 1.040 -0.845 RESID 98 (L): 3.350 -0.173 -2.638 1.223 0.509 -0.221 DATA CS_STAT_INFO N RMS: 2.054 ppm Count: 94 Average Difference: 0.021 +/- 2.065 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 100 Average Difference: -0.071 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 2.843 ppm Count: 81 Average Difference: 2.619 +/- 1.112 ppm DATA CS_STAT_INFO CA RMS: 1.617 ppm Count: 96 Average Difference: 0.772 +/- 1.429 ppm DATA CS_STAT_INFO CB RMS: 3.721 ppm Count: 81 Average Difference: -0.094 +/- 3.743 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 94 Average Difference: 0.160 +/- 0.371 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 123.167 -2.631 RESID 2 (D): CA 55.918 55.918 54.046 1.872 RESID 2 (D): CB 37.959 37.959 42.489 -4.530 RESID 2 (D): H 7.863 7.863 8.436 -0.573 RESID 3 (L): N 121.414 121.414 123.776 -2.362 RESID 3 (L): C 176.162 176.162 178.440 -2.278 RESID 3 (L): CA 57.600 57.600 55.395 2.205 RESID 3 (L): CB 41.657 41.657 42.413 -0.755 RESID 3 (L): H 8.285 8.285 8.370 -0.085 RESID 4 (I): N 118.854 118.854 120.075 -1.221 RESID 4 (I): HA 3.740 3.740 3.917 -0.177 RESID 4 (I): C 175.228 175.228 176.671 -1.443 RESID 4 (I): CA 64.500 64.500 63.121 1.379 RESID 4 (I): CB 37.102 37.102 37.992 -0.890 RESID 4 (I): H 8.031 8.031 7.774 0.257 RESID 5 (G): N 107.478 107.478 107.185 0.293 RESID 5 (G): C 174.424 174.424 174.465 -0.041 RESID 5 (G): CA 47.059 47.059 47.047 0.012 RESID 5 (G): H 8.148 8.148 8.631 -0.483 RESID 6 (F): N 122.774 122.774 119.530 3.244 RESID 6 (F): HA 4.480 4.480 4.755 -0.275 RESID 6 (F): C 175.113 175.113 177.111 -1.998 RESID 6 (F): CA 60.017 60.017 59.974 0.043 RESID 6 (F): CB 38.774 38.774 39.575 -0.801 RESID 6 (F): H 8.194 8.194 8.113 0.081 RESID 7 (G): N 107.938 107.938 108.319 -0.381 RESID 7 (G): C 171.838 171.838 175.685 -3.847 RESID 7 (G): CA 47.100 47.100 47.459 -0.360 RESID 7 (G): H 8.697 8.697 8.504 0.193 RESID 8 (Y): N 121.785 121.785 122.692 -0.907 RESID 8 (Y): HA 4.150 4.150 4.243 -0.093 RESID 8 (Y): C 174.180 174.180 177.740 -3.560 RESID 8 (Y): CA 61.300 61.300 60.955 0.345 RESID 8 (Y): CB 37.959 37.959 38.243 -0.284 RESID 8 (Y): H 8.710 8.710 8.313 0.397 RESID 9 (A): N 120.233 120.233 119.950 0.283 RESID 9 (A): HA 3.950 3.950 4.145 -0.195 RESID 9 (A): C 178.059 178.059 179.027 -0.968 RESID 9 (A): CA 54.872 54.872 54.794 0.079 RESID 9 (A): CB 17.562 17.562 17.489 0.073 RESID 9 (A): H 7.843 7.843 8.759 -0.916 RESID 10 (A): N 121.797 121.797 122.956 -1.159 RESID 10 (A): HA 3.950 3.950 4.026 -0.076 RESID 10 (A): C 176.191 176.191 179.386 -3.195 RESID 10 (A): CA 54.600 54.600 54.907 -0.307 RESID 10 (A): CB 17.562 17.562 18.212 -0.650 RESID 10 (A): H 8.212 8.212 7.451 0.761 RESID 11 (L): N 119.442 119.442 117.631 1.811 RESID 11 (L): HA 3.937 3.937 3.992 -0.055 RESID 11 (L): C 176.694 176.694 178.867 -2.173 RESID 11 (L): CA 57.800 57.800 57.886 -0.086 RESID 11 (L): CB 41.222 41.222 41.075 0.147 RESID 11 (L): H 8.065 8.065 7.579 0.486 RESID 12 (V): N 118.323 118.323 120.283 -1.960 RESID 12 (V): HA 3.640 3.640 3.609 0.031 RESID 12 (V): C 176.536 176.536 178.563 -2.027 RESID 12 (V): CA 65.400 65.400 67.141 -1.741 RESID 12 (V): CB 31.135 31.135 30.874 0.261 RESID 12 (V): H 8.051 8.051 8.424 -0.373 RESID 13 (T): N 118.298 118.298 116.647 1.651 RESID 13 (T): HA 4.660 4.660 4.057 0.603 RESID 13 (T): C 173.734 173.734 176.580 -2.846 RESID 13 (T): CA 66.300 66.300 66.682 -0.382 RESID 13 (T): CB 67.775 67.775 68.477 -0.702 RESID 13 (T): H 7.944 7.944 8.130 -0.186 RESID 14 (F): N 121.328 121.328 122.442 -1.114 RESID 14 (F): HA 4.340 4.340 4.237 0.103 RESID 14 (F): C 174.783 174.783 177.243 -2.460 RESID 14 (F): CA 60.500 60.500 61.712 -1.212 RESID 14 (F): CB 38.626 38.626 38.898 -0.272 RESID 14 (F): H 8.567 8.567 8.417 0.150 RESID 15 (G): N 106.871 106.871 105.185 1.686 RESID 15 (G): C 172.858 172.858 176.738 -3.880 RESID 15 (G): CA 46.900 46.900 47.334 -0.434 RESID 15 (G): H 8.475 8.475 8.930 -0.455 RESID 16 (S): N 116.214 116.214 117.039 -0.825 RESID 16 (S): HA 4.280 4.280 4.282 -0.002 RESID 16 (S): CA 60.300 60.300 61.666 -1.366 RESID 16 (S): CB 62.879 62.879 63.337 -0.458 RESID 16 (S): H 7.963 7.963 7.934 0.029 RESID 17 (I): N 121.024 121.024 121.643 -0.619 RESID 17 (I): HA 3.946 3.946 3.776 0.170 RESID 17 (I): C 173.935 173.935 178.174 -4.239 RESID 17 (I): CA 63.100 63.100 63.353 -0.254 RESID 17 (I): CB 38.107 38.107 37.422 0.685 RESID 17 (I): H 7.676 7.676 7.897 -0.221 RESID 18 (F): N 117.142 117.142 119.020 -1.878 RESID 18 (F): HA 4.430 4.430 3.983 0.447 RESID 18 (F): C 173.504 173.504 176.570 -3.066 RESID 18 (F): CA 58.500 58.500 60.608 -2.108 RESID 18 (F): CB 38.774 38.774 39.148 -0.374 RESID 18 (F): H 7.703 7.703 8.147 -0.444 RESID 19 (G): N 107.303 107.303 106.697 0.606 RESID 19 (G): C 171.593 171.593 173.544 -1.951 RESID 19 (G): CA 45.600 45.600 45.252 0.348 RESID 19 (G): H 7.722 7.722 7.843 -0.121 RESID 20 (Y): N 119.862 119.862 118.092 1.770 RESID 20 (Y): HA 4.392 4.392 4.118 0.274 RESID 20 (Y): C 173.174 173.174 174.259 -1.085 RESID 20 (Y): CA 58.500 58.500 57.714 0.786 RESID 20 (Y): CB 38.404 38.404 38.765 -0.361 RESID 20 (Y): H 7.880 7.880 8.218 -0.338 RESID 21 (K): N 122.335 122.335 126.750 -4.415 RESID 21 (K): HA 4.390 4.390 4.073 0.317 RESID 21 (K): C 173.547 173.547 176.463 -2.916 RESID 21 (K): CA 55.800 55.800 57.490 -1.690 RESID 21 (K): CB 32.396 32.396 32.773 -0.377 RESID 21 (K): H 7.934 7.934 8.429 -0.495 RESID 22 (R): N 120.612 120.612 123.866 -3.254 RESID 22 (R): C 173.547 173.547 176.125 -2.578 RESID 22 (R): CA 55.834 55.834 56.758 -0.923 RESID 22 (R): CB 30.101 30.101 30.458 -0.357 RESID 22 (R): H 7.905 7.905 8.613 -0.708 RESID 23 (R): N 121.748 121.748 123.698 -1.950 RESID 23 (R): HA 4.310 4.310 4.268 0.042 RESID 23 (R): C 173.863 173.863 176.563 -2.700 RESID 23 (R): CA 55.800 55.800 57.813 -2.013 RESID 23 (R): CB 30.245 30.245 30.698 -0.453 RESID 23 (R): H 8.175 8.175 8.767 -0.592 RESID 24 (G): N 109.528 109.528 103.824 5.704 RESID 24 (G): C 171.752 171.752 174.056 -2.304 RESID 24 (G): CA 44.900 44.900 44.319 0.581 RESID 24 (G): H 8.264 8.264 7.647 0.617 RESID 25 (G): N 108.563 108.563 107.987 0.576 RESID 25 (G): C 171.701 171.701 175.586 -3.885 RESID 25 (G): CA 44.600 44.600 44.861 -0.261 RESID 25 (G): H 8.208 8.208 8.578 -0.370 RESID 26 (V): N 121.164 121.164 121.550 -0.386 RESID 26 (V): HA 4.010 4.010 4.045 -0.035 RESID 26 (V): C 175.888 175.888 175.159 0.729 RESID 26 (V): CA 63.900 63.900 64.096 -0.196 RESID 26 (V): CB 30.690 30.690 31.250 -0.560 RESID 26 (V): H 8.485 8.485 8.006 0.479 RESID 27 (P): C 177.660 177.660 175.906 1.754 RESID 27 (P): CA 61.847 61.847 62.676 -0.829 RESID 28 (S): N 116.023 116.023 115.171 0.852 RESID 28 (S): HA 4.280 4.280 4.428 -0.148 RESID 28 (S): CA 61.100 61.100 60.521 0.579 RESID 28 (S): H 7.948 7.948 8.425 -0.477 RESID 29 (L): N 124.029 124.029 120.826 3.203 RESID 29 (L): HA 4.170 4.170 4.105 0.065 RESID 29 (L): C 176.132 176.132 178.649 -2.517 RESID 29 (L): CA 57.500 57.500 57.851 -0.351 RESID 29 (L): CB 42.038 42.038 40.325 1.713 RESID 29 (L): H 8.201 8.201 7.915 0.286 RESID 30 (I): N 117.098 117.098 119.164 -2.066 RESID 30 (I): HA 4.370 4.370 3.843 0.527 RESID 30 (I): C 176.478 176.478 177.914 -1.436 RESID 30 (I): CA 63.079 63.079 63.731 -0.652 RESID 30 (I): CB 36.973 36.973 36.715 0.258 RESID 30 (I): H 7.662 7.662 8.225 -0.563 RESID 31 (A): N 122.447 122.447 123.225 -0.778 RESID 31 (A): HA 4.034 4.034 4.044 -0.010 RESID 31 (A): C 177.067 177.067 179.477 -2.410 RESID 31 (A): CA 55.962 55.962 55.354 0.608 RESID 31 (A): CB 17.856 17.856 18.221 -0.365 RESID 31 (A): H 8.096 8.096 8.202 -0.106 RESID 32 (G): N 104.056 104.056 107.919 -3.863 RESID 32 (G): C 174.251 174.251 175.973 -1.722 RESID 32 (G): CA 46.500 46.500 46.936 -0.436 RESID 32 (G): H 8.123 8.123 8.126 -0.003 RESID 33 (L): N 123.250 123.250 123.214 0.036 RESID 33 (L): HA 3.857 3.857 3.981 -0.124 RESID 33 (L): C 176.033 176.033 178.292 -2.259 RESID 33 (L): CA 56.668 56.668 58.228 -1.560 RESID 33 (L): CB 41.721 41.721 41.948 -0.227 RESID 33 (L): H 7.914 7.914 8.157 -0.243 RESID 34 (F): N 119.757 119.757 119.307 0.450 RESID 34 (F): HA 4.200 4.200 3.985 0.215 RESID 34 (F): C 174.374 174.374 177.376 -3.002 RESID 34 (F): CA 59.876 59.876 62.065 -2.189 RESID 34 (F): CB 38.834 38.834 38.949 -0.115 RESID 34 (F): H 8.287 8.287 8.101 0.186 RESID 35 (V): N 117.791 117.791 117.853 -0.062 RESID 35 (V): HA 3.610 3.610 3.650 -0.040 RESID 35 (V): C 176.205 176.205 178.594 -2.389 RESID 35 (V): CA 64.559 64.559 66.799 -2.240 RESID 35 (V): CB 31.432 31.432 31.139 0.293 RESID 35 (V): H 8.235 8.235 8.520 -0.285 RESID 36 (G): N 108.551 108.551 107.638 0.913 RESID 36 (G): C 173.749 173.749 175.908 -2.159 RESID 36 (G): CA 46.083 46.083 47.221 -1.138 RESID 36 (G): H 8.178 8.178 8.408 -0.230 RESID 37 (C): N 121.173 121.173 122.351 -1.178 RESID 37 (C): HA 4.180 4.180 4.154 0.026 RESID 37 (C): C 173.710 173.710 176.726 -3.016 RESID 37 (C): CA 63.000 63.000 64.627 -1.627 RESID 37 (C): CB 60.283 60.283 27.815 32.468 RESID 37 (C): H 8.253 8.253 8.262 -0.009 RESID 38 (L): N 120.283 120.283 119.871 0.412 RESID 38 (L): HA 4.060 4.060 4.055 0.005 RESID 38 (L): C 176.679 176.679 177.916 -1.237 RESID 38 (L): CA 56.027 56.027 58.106 -2.079 RESID 38 (L): CB 41.464 41.464 40.732 0.732 RESID 38 (L): H 7.965 7.965 8.560 -0.595 RESID 39 (A): N 122.249 122.249 122.201 0.048 RESID 39 (A): HA 4.142 4.142 4.050 0.092 RESID 39 (A): C 177.915 177.915 179.728 -1.813 RESID 39 (A): CA 53.717 53.717 55.188 -1.471 RESID 39 (A): CB 17.985 17.985 18.091 -0.106 RESID 39 (A): H 8.066 8.066 7.909 0.157 RESID 40 (G): N 107.377 107.377 107.288 0.089 RESID 40 (G): C 172.527 172.527 175.657 -3.130 RESID 40 (G): CA 45.450 45.450 46.815 -1.365 RESID 40 (G): H 8.172 8.172 8.193 -0.021 RESID 41 (Y): N 122.409 122.409 123.348 -0.939 RESID 41 (Y): HA 3.799 3.799 4.229 -0.430 RESID 41 (Y): C 174.208 174.208 177.857 -3.649 RESID 41 (Y): CA 59.245 59.245 61.037 -1.792 RESID 41 (Y): CB 37.936 37.936 38.324 -0.388 RESID 41 (Y): H 7.800 7.800 8.534 -0.734 RESID 42 (G): N 106.935 106.935 107.119 -0.184 RESID 42 (G): C 172.642 172.642 175.082 -2.440 RESID 42 (G): CA 46.265 46.265 45.378 0.887 RESID 42 (G): H 8.199 8.199 8.006 0.193 RESID 43 (A): N 123.018 123.018 125.025 -2.007 RESID 43 (A): HA 4.150 4.150 4.016 0.134 RESID 43 (A): C 176.398 176.398 177.924 -1.526 RESID 43 (A): CA 52.883 52.883 53.172 -0.289 RESID 43 (A): CB 18.241 18.241 19.011 -0.770 RESID 43 (A): H 7.758 7.758 7.617 0.141 RESID 44 (Y): N 119.664 119.664 117.112 2.552 RESID 44 (Y): HA 4.318 4.318 4.138 0.180 RESID 44 (Y): C 174.180 174.180 175.542 -1.362 RESID 44 (Y): CA 58.593 58.593 59.215 -0.622 RESID 44 (Y): CB 38.192 38.192 37.412 0.780 RESID 44 (Y): H 7.920 7.920 7.925 -0.005 RESID 45 (R): N 119.516 119.516 120.688 -1.172 RESID 45 (R): HA 3.930 3.930 3.905 0.025 RESID 45 (R): C 174.423 174.423 175.495 -1.072 RESID 45 (R): CA 56.027 56.027 56.910 -0.883 RESID 45 (R): CB 30.173 30.173 28.391 1.782 RESID 45 (R): H 7.956 7.956 8.327 -0.371 RESID 46 (V): N 116.437 116.437 119.397 -2.960 RESID 46 (V): HA 4.060 4.060 3.807 0.253 RESID 46 (V): C 173.806 173.806 176.577 -2.771 RESID 46 (V): CA 62.300 62.300 64.360 -2.060 RESID 46 (V): CB 31.521 31.521 31.393 0.128 RESID 46 (V): H 7.489 7.489 7.601 -0.112 RESID 47 (S): N 117.185 117.185 113.042 4.143 RESID 47 (S): HA 4.401 4.401 4.034 0.367 RESID 47 (S): C 172.074 172.074 174.142 -2.068 RESID 47 (S): CA 58.133 58.133 60.285 -2.152 RESID 47 (S): CB 63.468 63.468 63.500 -0.032 RESID 47 (S): H 7.728 7.728 8.317 -0.589 RESID 48 (N): N 121.049 121.049 123.511 -2.462 RESID 48 (N): HA 4.590 4.590 4.683 -0.093 RESID 48 (N): CA 53.600 53.600 53.852 -0.252 RESID 48 (N): CB 38.641 38.641 38.513 0.128 RESID 48 (N): H 8.228 8.228 8.436 -0.208 RESID 49 (D): N 120.276 120.276 121.627 -1.351 RESID 49 (D): HA 4.530 4.530 4.639 -0.109 RESID 49 (D): CA 54.202 54.202 54.033 0.169 RESID 49 (D): CB 40.374 40.374 41.252 -0.878 RESID 49 (D): H 8.192 8.192 8.529 -0.337 RESID 50 (K): N 120.660 120.660 115.720 4.940 RESID 50 (K): HA 4.200 4.200 3.959 0.241 RESID 50 (K): C 173.474 173.474 174.897 -1.423 RESID 50 (K): CA 56.300 56.300 56.782 -0.482 RESID 50 (K): CB 32.034 32.034 31.425 0.609 RESID 50 (K): H 8.003 8.003 8.383 -0.380 RESID 51 (R): N 121.278 121.278 119.038 2.240 RESID 51 (R): HA 4.200 4.200 4.198 0.002 RESID 51 (R): C 173.303 173.303 174.953 -1.650 RESID 51 (R): CA 56.283 56.283 56.669 -0.386 RESID 51 (R): CB 30.238 30.238 29.314 0.924 RESID 51 (R): H 8.091 8.091 8.099 -0.008 RESID 52 (D): N 121.185 121.185 124.211 -3.026 RESID 52 (D): HA 4.615 4.615 4.809 -0.194 RESID 52 (D): C 173.777 173.777 176.994 -3.217 RESID 52 (D): CA 53.979 53.979 56.221 -2.242 RESID 52 (D): CB 40.245 40.245 42.603 -2.358 RESID 52 (D): H 8.261 8.261 8.494 -0.233 RESID 53 (V): N 121.902 121.902 119.144 2.758 RESID 53 (V): HA 3.950 3.950 4.119 -0.169 RESID 53 (V): C 173.279 173.279 177.009 -3.730 RESID 53 (V): CA 63.176 63.176 63.012 0.164 RESID 53 (V): CB 32.099 32.099 31.559 0.539 RESID 53 (V): H 7.997 7.997 8.488 -0.491 RESID 54 (K): N 123.522 123.522 121.798 1.724 RESID 54 (K): HA 4.260 4.260 4.011 0.249 RESID 54 (K): C 174.481 174.481 178.423 -3.942 RESID 54 (K): CA 56.347 56.347 60.222 -3.875 RESID 54 (K): CB 32.099 32.099 32.024 0.075 RESID 54 (K): H 8.054 8.054 8.218 -0.164 RESID 55 (V): N 120.647 120.647 117.946 2.701 RESID 55 (V): HA 3.947 3.947 3.958 -0.011 RESID 55 (V): C 174.955 174.955 177.868 -2.913 RESID 55 (V): CA 64.600 64.600 65.239 -0.639 RESID 55 (V): CB 31.877 31.877 31.042 0.835 RESID 55 (V): H 8.225 8.225 8.056 0.169 RESID 56 (S): N 117.785 117.785 116.716 1.069 RESID 56 (S): HA 4.390 4.390 4.168 0.222 RESID 56 (S): C 172.300 172.300 176.663 -4.363 RESID 56 (S): CA 60.000 60.000 62.002 -2.002 RESID 56 (S): CB 62.879 62.879 63.015 -0.136 RESID 56 (S): H 8.260 8.260 7.751 0.509 RESID 57 (L): N 123.318 123.318 122.030 1.288 RESID 57 (L): HA 4.090 4.090 4.209 -0.119 RESID 57 (L): C 175.932 175.932 178.159 -2.227 RESID 57 (L): CA 57.502 57.502 58.478 -0.976 RESID 57 (L): CB 41.721 41.721 42.181 -0.460 RESID 57 (L): H 8.091 8.091 8.261 -0.170 RESID 58 (F): N 118.020 118.020 118.744 -0.724 RESID 58 (F): HA 4.330 4.330 3.899 0.431 RESID 58 (F): C 174.912 174.912 177.444 -2.532 RESID 58 (F): CA 60.600 60.600 61.856 -1.256 RESID 58 (F): CB 38.552 38.552 38.771 -0.219 RESID 58 (F): H 8.066 8.066 8.476 -0.410 RESID 59 (T): N 115.324 115.324 116.119 -0.795 RESID 59 (T): HA 4.310 4.310 4.037 0.273 RESID 59 (T): C 173.380 173.380 176.336 -2.956 RESID 59 (T): CA 66.313 66.313 67.732 -1.419 RESID 59 (T): CB 67.700 67.700 68.761 -1.061 RESID 59 (T): H 8.287 8.287 8.484 -0.197 RESID 60 (A): N 123.621 123.621 124.898 -1.277 RESID 60 (A): HA 4.280 4.280 3.967 0.313 RESID 60 (A): C 176.978 176.978 179.463 -2.485 RESID 60 (A): CA 55.100 55.100 55.321 -0.221 RESID 60 (A): CB 17.728 17.728 18.358 -0.630 RESID 60 (A): H 7.983 7.983 8.268 -0.285 RESID 61 (F): N 118.520 118.520 117.739 0.781 RESID 61 (F): HA 4.260 4.260 4.167 0.093 RESID 61 (F): C 175.369 175.369 177.572 -2.203 RESID 61 (F): CA 60.179 60.179 61.915 -1.736 RESID 61 (F): CB 38.706 38.706 38.875 -0.169 RESID 61 (F): H 8.007 8.007 8.968 -0.961 RESID 62 (F): N 122.314 122.314 120.350 1.964 RESID 62 (F): HA 4.000 4.000 4.041 -0.041 RESID 62 (F): C 174.697 174.697 177.390 -2.693 RESID 62 (F): CA 60.517 60.517 61.854 -1.337 RESID 62 (F): CB 38.770 38.770 38.822 -0.052 RESID 62 (F): H 8.546 8.546 8.108 0.438 RESID 63 (L): N 119.399 119.399 119.795 -0.396 RESID 63 (L): HA 3.870 3.870 3.745 0.125 RESID 63 (L): C 175.774 175.774 178.320 -2.546 RESID 63 (L): CA 56.925 56.925 58.594 -1.669 RESID 63 (L): CB 41.207 41.207 41.733 -0.526 RESID 63 (L): H 8.396 8.396 8.713 -0.317 RESID 64 (A): N 120.221 120.221 121.049 -0.828 RESID 64 (A): HA 3.960 3.960 3.791 0.169 RESID 64 (A): C 177.267 177.267 179.381 -2.114 RESID 64 (A): CA 54.600 54.600 55.358 -0.758 RESID 64 (A): CB 17.784 17.784 17.658 0.126 RESID 64 (A): H 8.025 8.025 7.999 0.026 RESID 65 (T): N 113.648 113.648 114.787 -1.139 RESID 65 (T): HA 3.980 3.980 3.857 0.123 RESID 65 (T): CA 66.291 66.291 66.812 -0.521 RESID 65 (T): CB 67.914 67.914 68.636 -0.722 RESID 65 (T): H 7.717 7.717 7.700 0.017 RESID 66 (I): N 120.291 120.291 121.278 -0.987 RESID 66 (I): HA 3.740 3.740 3.403 0.337 RESID 66 (I): C 174.951 174.951 178.181 -3.230 RESID 66 (I): CA 64.880 64.880 64.483 0.397 RESID 66 (I): CB 37.166 37.166 37.784 -0.618 RESID 66 (I): H 7.738 7.738 7.756 -0.018 RESID 67 (M): N 117.618 117.618 117.823 -0.205 RESID 67 (M): HA 4.220 4.220 4.029 0.191 RESID 67 (M): C 175.142 175.142 177.556 -2.414 RESID 67 (M): CA 56.723 56.723 58.147 -1.424 RESID 67 (M): CB 31.951 31.951 33.336 -1.385 RESID 67 (M): H 7.823 7.823 8.407 -0.584 RESID 68 (G): N 107.110 107.110 106.672 0.438 RESID 68 (G): C 172.260 172.260 175.046 -2.786 RESID 68 (G): CA 45.800 45.800 45.357 0.443 RESID 68 (G): H 7.937 7.937 8.252 -0.315 RESID 69 (V): N 120.431 120.431 115.886 4.545 RESID 69 (V): HA 4.220 4.220 3.663 0.557 RESID 69 (V): CA 63.900 63.900 64.648 -0.748 RESID 69 (V): CB 31.506 31.506 31.697 -0.191 RESID 69 (V): H 7.697 7.697 8.379 -0.682 RESID 70 (R): N 121.420 121.420 116.346 5.074 RESID 70 (R): HA 3.810 3.810 4.414 -0.604 RESID 70 (R): CA 56.400 56.400 54.635 1.765 RESID 70 (R): CB 30.097 30.097 33.153 -3.056 RESID 70 (R): H 7.889 7.889 7.258 0.631 RESID 71 (F): N 119.949 119.949 120.883 -0.934 RESID 71 (F): HA 4.510 4.510 4.169 0.341 RESID 71 (F): CA 58.600 58.600 60.849 -2.249 RESID 71 (F): CB 39.145 39.145 39.337 -0.191 RESID 71 (F): H 8.101 8.101 8.664 -0.563 RESID 72 (K): N 122.193 122.193 117.908 4.285 RESID 72 (K): CA 56.800 56.800 55.887 0.913 RESID 72 (K): CB 32.322 32.322 33.613 -1.291 RESID 72 (K): H 8.090 8.090 8.167 -0.077 RESID 73 (R): N 119.650 119.650 123.312 -3.662 RESID 73 (R): CA 56.089 56.089 58.764 -2.675 RESID 73 (R): CB 30.171 30.171 30.463 -0.292 RESID 73 (R): H 8.052 8.052 8.729 -0.677 RESID 74 (S): N 115.734 115.734 112.570 3.164 RESID 74 (S): CA 58.355 58.355 59.923 -1.568 RESID 74 (S): CB 63.404 63.404 62.673 0.731 RESID 74 (S): H 7.912 7.912 8.157 -0.245 RESID 75 (K): N 122.370 122.370 119.928 2.442 RESID 75 (K): CA 56.135 56.135 57.621 -1.486 RESID 75 (K): CB 32.175 32.175 31.425 0.750 RESID 75 (K): H 8.067 8.067 8.565 -0.498 RESID 77 (I): N 119.592 119.592 118.912 0.680 RESID 77 (I): HA 3.810 3.810 4.129 -0.319 RESID 77 (I): CA 64.900 64.900 61.350 3.550 RESID 77 (I): CB 39.145 39.145 38.531 0.614 RESID 77 (I): H 7.837 7.837 8.060 -0.223 RESID 78 (M): N 121.645 121.645 120.030 1.615 RESID 78 (M): CA 52.982 52.982 58.562 -5.580 RESID 78 (M): CB 32.173 32.173 30.512 1.661 RESID 78 (M): H 7.950 7.950 8.493 -0.543 RESID 79 (P): HA 4.140 4.140 4.360 -0.220 RESID 79 (P): C 173.921 173.921 177.444 -3.523 RESID 79 (P): CA 62.800 62.800 64.288 -1.488 RESID 79 (P): CB 31.136 31.136 31.740 -0.604 RESID 80 (A): N 124.431 124.431 119.455 4.976 RESID 80 (A): HA 4.400 4.400 3.895 0.505 RESID 80 (A): C 176.234 176.234 179.572 -3.338 RESID 80 (A): CA 53.300 53.300 54.120 -0.820 RESID 80 (A): CB 18.498 18.498 17.103 1.395 RESID 80 (A): H 8.320 8.320 8.495 -0.175 RESID 81 (G): N 106.834 106.834 106.836 -0.002 RESID 81 (G): C 172.398 172.398 175.912 -3.514 RESID 81 (G): CA 45.600 45.600 46.292 -0.692 RESID 81 (G): H 8.458 8.458 8.584 -0.126 RESID 82 (L): N 121.043 121.043 121.509 -0.466 RESID 82 (L): HA 4.200 4.200 4.061 0.139 RESID 82 (L): C 174.783 174.783 178.623 -3.840 RESID 82 (L): CA 56.300 56.300 58.074 -1.774 RESID 82 (L): CB 42.106 42.106 41.832 0.274 RESID 82 (L): H 7.687 7.687 8.151 -0.464 RESID 83 (V): N 114.737 114.737 118.470 -3.733 RESID 83 (V): HA 3.980 3.980 3.627 0.353 RESID 83 (V): C 173.634 173.634 177.647 -4.013 RESID 83 (V): CA 62.400 62.400 66.890 -4.490 RESID 83 (V): CB 31.585 31.585 31.346 0.239 RESID 83 (V): H 7.602 7.602 7.825 -0.223 RESID 84 (A): N 124.320 124.320 121.025 3.295 RESID 84 (A): HA 4.150 4.150 4.011 0.139 RESID 84 (A): C 175.746 175.746 179.879 -4.133 RESID 84 (A): CA 53.300 53.300 55.288 -1.988 RESID 84 (A): CB 18.241 18.241 17.896 0.345 RESID 84 (A): H 7.891 7.891 8.042 -0.151 RESID 85 (G): N 106.807 106.807 107.566 -0.759 RESID 85 (G): C 171.752 171.752 175.951 -4.199 RESID 85 (G): CA 45.249 45.249 46.737 -1.488 RESID 85 (G): H 8.204 8.204 8.038 0.166 RESID 86 (L): N 121.266 121.266 121.660 -0.394 RESID 86 (L): HA 4.380 4.380 4.120 0.260 RESID 86 (L): C 173.702 173.702 179.334 -5.632 RESID 86 (L): CA 55.000 55.000 57.556 -2.557 RESID 86 (L): CB 42.298 42.298 41.327 0.971 RESID 86 (L): H 7.718 7.718 8.084 -0.366 RESID 87 (S): N 115.658 115.658 115.607 0.051 RESID 87 (S): HA 4.370 4.370 4.103 0.267 RESID 87 (S): C 172.479 172.479 176.649 -4.170 RESID 87 (S): CA 57.200 57.200 62.089 -4.889 RESID 87 (S): CB 64.174 64.174 63.157 1.017 RESID 87 (S): H 7.659 7.659 8.092 -0.433 RESID 88 (L): N 123.720 123.720 122.404 1.316 RESID 88 (L): HA 4.600 4.600 3.938 0.662 RESID 88 (L): C 175.932 175.932 178.867 -2.935 RESID 88 (L): CA 57.600 57.600 57.766 -0.166 RESID 88 (L): CB 41.400 41.400 41.989 -0.589 RESID 88 (L): H 8.733 8.733 8.123 0.610 RESID 89 (M): N 116.684 116.684 119.568 -2.884 RESID 89 (M): HA 4.280 4.280 4.047 0.233 RESID 89 (M): C 175.789 175.789 178.188 -2.399 RESID 89 (M): CA 56.915 56.915 59.053 -2.138 RESID 89 (M): CB 31.007 31.007 32.696 -1.688 RESID 89 (M): H 8.342 8.342 8.254 0.088 RESID 90 (M): N 119.182 119.182 117.040 2.142 RESID 90 (M): HA 4.110 4.110 4.135 -0.025 RESID 90 (M): C 175.588 175.588 178.985 -3.397 RESID 90 (M): CA 57.951 57.951 58.894 -0.943 RESID 90 (M): CB 32.226 32.226 32.125 0.101 RESID 90 (M): H 7.720 7.720 8.192 -0.472 RESID 91 (I): N 119.077 119.077 119.667 -0.590 RESID 91 (I): HA 4.110 4.110 3.849 0.261 RESID 91 (I): C 174.634 174.634 177.855 -3.221 RESID 91 (I): CA 64.100 64.100 64.557 -0.457 RESID 91 (I): CB 37.143 37.143 37.923 -0.780 RESID 91 (I): H 7.662 7.662 8.223 -0.561 RESID 92 (L): N 119.646 119.646 120.690 -1.044 RESID 92 (L): HA 4.530 4.530 4.115 0.415 RESID 92 (L): C 175.430 175.430 178.342 -2.912 RESID 92 (L): CA 57.800 57.800 57.637 0.163 RESID 92 (L): CB 40.758 40.758 41.726 -0.968 RESID 92 (L): H 8.142 8.142 7.908 0.234 RESID 93 (R): N 116.394 116.394 119.449 -3.055 RESID 93 (R): HA 4.140 4.140 4.255 -0.115 RESID 93 (R): C 175.961 175.961 178.550 -2.589 RESID 93 (R): CA 59.100 59.100 59.118 -0.018 RESID 93 (R): CB 29.404 29.404 30.693 -1.289 RESID 93 (R): H 7.893 7.893 8.140 -0.247 RESID 94 (L): N 119.114 119.114 121.072 -1.958 RESID 94 (L): HA 4.110 4.110 4.122 -0.012 RESID 94 (L): C 175.889 175.889 177.979 -2.090 RESID 94 (L): CA 57.300 57.300 57.912 -0.612 RESID 94 (L): CB 41.296 41.296 41.938 -0.642 RESID 94 (L): H 7.622 7.622 8.149 -0.527 RESID 95 (V): N 117.704 117.704 117.976 -0.272 RESID 95 (V): HA 3.530 3.530 3.817 -0.287 RESID 95 (V): C 175.042 175.042 177.497 -2.455 RESID 95 (V): CA 66.419 66.419 64.740 1.679 RESID 95 (V): CB 31.357 31.357 32.067 -0.710 RESID 95 (V): H 8.026 8.026 7.673 0.353 RESID 96 (L): N 117.185 117.185 115.928 1.257 RESID 96 (L): HA 3.980 3.980 4.215 -0.235 RESID 96 (L): C 176.579 176.579 178.104 -1.525 RESID 96 (L): CA 56.800 56.800 56.246 0.554 RESID 96 (L): CB 40.951 40.951 42.360 -1.409 RESID 96 (L): H 7.893 7.893 7.464 0.429 RESID 97 (L): N 118.471 118.471 118.926 -0.455 RESID 97 (L): HA 4.180 4.180 3.967 0.212 RESID 97 (L): C 175.802 175.802 176.021 -0.219 RESID 97 (L): CA 56.300 56.300 55.130 1.170 RESID 97 (L): CB 41.592 41.592 40.509 1.083 RESID 97 (L): H 7.545 7.545 8.131 -0.586 RESID 98 (L): N 118.162 118.162 114.328 3.834 RESID 98 (L): HA 4.230 4.230 3.896 0.334 RESID 98 (L): C 174.174 174.174 177.562 -3.388 RESID 98 (L): CA 56.283 56.283 55.724 0.559 RESID 98 (L): CB 42.362 42.362 39.546 2.816 RESID 98 (L): H 7.688 7.688 8.294 -0.606 N HA C CA CB H RESID 3 (L): -2.362 ----- -2.278 2.205 -0.755 -0.085 RESID 4 (I): -1.221 -0.177 -1.443 1.379 -0.890 0.257 RESID 5 (G): 0.293 ----- -0.041 0.012 ----- -0.483 RESID 6 (F): 3.244 -0.275 -1.998 0.043 -0.801 0.081 RESID 7 (G): -0.381 ----- -3.847 -0.360 ----- 0.193 RESID 8 (Y): -0.907 -0.093 -3.560 0.345 -0.284 0.397 RESID 9 (A): 0.283 -0.195 -0.968 0.079 0.073 -0.916 RESID 10 (A): -1.159 -0.076 -3.195 -0.307 -0.650 0.761 RESID 11 (L): 1.811 -0.055 -2.173 -0.086 0.147 0.486 RESID 12 (V): -1.960 0.031 -2.027 -1.741 0.261 -0.373 RESID 13 (T): 1.651 0.603 -2.846 -0.382 -0.702 -0.186 RESID 14 (F): -1.114 0.103 -2.460 -1.212 -0.272 0.150 RESID 15 (G): 1.686 ----- -3.880 -0.434 ----- -0.455 RESID 16 (S): -0.825 -0.002 ----- -1.366 -0.458 0.029 RESID 17 (I): -0.619 0.170 -4.239 -0.254 0.685 -0.221 RESID 18 (F): -1.878 0.447 -3.066 -2.108 -0.374 -0.444 RESID 19 (G): 0.606 ----- -1.951 0.348 ----- -0.121 RESID 20 (Y): 1.770 0.274 -1.085 0.786 -0.361 -0.338 RESID 21 (K): -4.415 0.317 -2.916 -1.690 -0.377 -0.495 RESID 22 (R): -3.254 ----- -2.578 -0.923 -0.357 -0.708 RESID 23 (R): -1.950 0.042 -2.700 -2.013 -0.453 -0.592 RESID 24 (G): 5.704 ----- -2.304 0.581 ----- 0.617 RESID 25 (G): 0.576 ----- -3.885 -0.261 ----- -0.370 RESID 26 (V): -0.386 -0.035 0.729 -0.196 -0.560 0.479 RESID 27 (P): ----- ----- 1.754 -0.829 ----- ----- RESID 28 (S): 0.852 -0.148 ----- 0.579 ----- -0.477 RESID 29 (L): 3.203 0.065 -2.517 -0.351 1.713 0.286 RESID 30 (I): -2.066 0.527 -1.436 -0.652 0.258 -0.563 RESID 31 (A): -0.778 -0.010 -2.410 0.608 -0.365 -0.106 RESID 32 (G): -3.863 ----- -1.722 -0.436 ----- -0.003 RESID 33 (L): 0.036 -0.124 -2.259 -1.560 -0.227 -0.243 RESID 34 (F): 0.450 0.215 -3.002 -2.189 -0.115 0.186 RESID 35 (V): -0.062 -0.040 -2.389 -2.240 0.293 -0.285 RESID 36 (G): 0.913 ----- -2.159 -1.138 ----- -0.230 RESID 37 (C): -1.178 0.026 -3.016 -1.627 32.468 -0.009 RESID 38 (L): 0.412 0.005 -1.237 -2.079 0.732 -0.595 RESID 39 (A): 0.048 0.092 -1.813 -1.471 -0.106 0.157 RESID 40 (G): 0.089 ----- -3.130 -1.365 ----- -0.021 RESID 41 (Y): -0.939 -0.430 -3.649 -1.792 -0.388 -0.734 RESID 42 (G): -0.184 ----- -2.440 0.887 ----- 0.193 RESID 43 (A): -2.007 0.134 -1.526 -0.289 -0.770 0.141 RESID 44 (Y): 2.552 0.180 -1.362 -0.622 0.780 -0.005 RESID 45 (R): -1.172 0.025 -1.072 -0.883 1.782 -0.371 RESID 46 (V): -2.960 0.253 -2.771 -2.060 0.128 -0.112 RESID 47 (S): 4.143 0.367 -2.068 -2.152 -0.032 -0.589 RESID 48 (N): -2.462 -0.093 ----- -0.252 0.128 -0.208 RESID 49 (D): -1.351 -0.109 ----- 0.169 -0.878 -0.337 RESID 50 (K): 4.940 0.241 -1.423 -0.482 0.609 -0.380 RESID 51 (R): 2.240 0.002 -1.650 -0.386 0.924 -0.008 RESID 52 (D): -3.026 -0.194 -3.217 -2.242 -2.358 -0.233 RESID 53 (V): 2.758 -0.169 -3.730 0.164 0.539 -0.491 RESID 54 (K): 1.724 0.249 -3.942 -3.875 0.075 -0.164 RESID 55 (V): 2.701 -0.011 -2.913 -0.639 0.835 0.169 RESID 56 (S): 1.069 0.222 -4.363 -2.002 -0.136 0.509 RESID 57 (L): 1.288 -0.119 -2.227 -0.976 -0.460 -0.170 RESID 58 (F): -0.724 0.431 -2.532 -1.256 -0.219 -0.410 RESID 59 (T): -0.795 0.273 -2.956 -1.419 -1.061 -0.197 RESID 60 (A): -1.277 0.313 -2.485 -0.221 -0.630 -0.285 RESID 61 (F): 0.781 0.093 -2.203 -1.736 -0.169 -0.961 RESID 62 (F): 1.964 -0.041 -2.693 -1.337 -0.052 0.438 RESID 63 (L): -0.396 0.125 -2.546 -1.669 -0.526 -0.317 RESID 64 (A): -0.828 0.169 -2.114 -0.758 0.126 0.026 RESID 65 (T): -1.139 0.123 ----- -0.521 -0.722 0.017 RESID 66 (I): -0.987 0.337 -3.230 0.397 -0.618 -0.018 RESID 67 (M): -0.205 0.191 -2.414 -1.424 -1.385 -0.584 RESID 68 (G): 0.438 ----- -2.786 0.443 ----- -0.315 RESID 69 (V): 4.545 0.557 ----- -0.748 -0.191 -0.682 RESID 70 (R): 5.074 -0.604 ----- 1.765 -3.056 0.631 RESID 71 (F): -0.934 0.341 ----- -2.249 -0.191 -0.563 RESID 72 (K): 4.285 ----- ----- 0.913 -1.291 -0.077 RESID 73 (R): -3.662 ----- ----- -2.675 -0.292 -0.677 RESID 74 (S): 3.164 ----- ----- -1.568 0.731 -0.245 RESID 75 (K): 2.442 ----- ----- -1.486 0.750 -0.498 RESID 77 (I): 0.680 -0.319 ----- 3.550 0.614 -0.223 RESID 78 (M): 1.615 ----- ----- -5.580 1.661 -0.543 RESID 79 (P): ----- -0.220 -3.523 -1.488 -0.604 ----- RESID 80 (A): 4.976 0.505 -3.338 -0.820 1.395 -0.175 RESID 81 (G): -0.002 ----- -3.514 -0.692 ----- -0.126 RESID 82 (L): -0.466 0.139 -3.840 -1.774 0.274 -0.464 RESID 83 (V): -3.733 0.353 -4.013 -4.490 0.239 -0.223 RESID 84 (A): 3.295 0.139 -4.133 -1.988 0.345 -0.151 RESID 85 (G): -0.759 ----- -4.199 -1.488 ----- 0.166 RESID 86 (L): -0.394 0.260 -5.632 -2.557 0.971 -0.366 RESID 87 (S): 0.051 0.267 -4.170 -4.889 1.017 -0.433 RESID 88 (L): 1.316 0.662 -2.935 -0.166 -0.589 0.610 RESID 89 (M): -2.884 0.233 -2.399 -2.138 -1.688 0.088 RESID 90 (M): 2.142 -0.025 -3.397 -0.943 0.101 -0.472 RESID 91 (I): -0.590 0.261 -3.221 -0.457 -0.780 -0.561 RESID 92 (L): -1.044 0.415 -2.912 0.163 -0.968 0.234 RESID 93 (R): -3.055 -0.115 -2.589 -0.018 -1.289 -0.247 RESID 94 (L): -1.958 -0.012 -2.090 -0.612 -0.642 -0.527 RESID 95 (V): -0.272 -0.287 -2.455 1.679 -0.710 0.353 RESID 96 (L): 1.257 -0.235 -1.525 0.554 -1.409 0.429 RESID 97 (L): -0.455 0.212 -0.219 1.170 1.083 -0.586 RESID 98 (L): 3.834 0.334 -3.388 0.559 2.816 -0.606 DATA CS_STAT_INFO N RMS: 2.213 ppm Count: 94 Average Difference: -0.162 +/- 2.219 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 100 Average Difference: -0.100 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 2.812 ppm Count: 81 Average Difference: 2.566 +/- 1.157 ppm DATA CS_STAT_INFO CA RMS: 1.618 ppm Count: 96 Average Difference: 0.790 +/- 1.419 ppm DATA CS_STAT_INFO CB RMS: 3.751 ppm Count: 81 Average Difference: -0.220 +/- 3.768 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 94 Average Difference: 0.172 +/- 0.372 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 119.157 1.379 RESID 2 (D): CA 55.918 55.918 56.750 -0.832 RESID 2 (D): CB 37.959 37.959 39.897 -1.938 RESID 2 (D): H 7.863 7.863 8.499 -0.636 RESID 3 (L): N 121.414 121.414 120.139 1.275 RESID 3 (L): C 176.162 176.162 179.012 -2.850 RESID 3 (L): CA 57.600 57.600 57.273 0.327 RESID 3 (L): CB 41.657 41.657 42.223 -0.566 RESID 3 (L): H 8.285 8.285 8.276 0.009 RESID 4 (I): N 118.854 118.854 117.159 1.695 RESID 4 (I): HA 3.740 3.740 3.741 -0.001 RESID 4 (I): C 175.228 175.228 177.883 -2.655 RESID 4 (I): CA 64.500 64.500 64.043 0.457 RESID 4 (I): CB 37.102 37.102 38.090 -0.988 RESID 4 (I): H 8.031 8.031 7.484 0.547 RESID 5 (G): N 107.478 107.478 105.926 1.552 RESID 5 (G): C 174.424 174.424 176.066 -1.642 RESID 5 (G): CA 47.059 47.059 46.775 0.284 RESID 5 (G): H 8.148 8.148 8.163 -0.015 RESID 6 (F): N 122.774 122.774 123.990 -1.216 RESID 6 (F): HA 4.480 4.480 4.264 0.216 RESID 6 (F): C 175.113 175.113 177.289 -2.176 RESID 6 (F): CA 60.017 60.017 61.497 -1.480 RESID 6 (F): CB 38.774 38.774 38.440 0.334 RESID 6 (F): H 8.194 8.194 8.517 -0.323 RESID 7 (G): N 107.938 107.938 105.386 2.552 RESID 7 (G): C 171.838 171.838 175.812 -3.974 RESID 7 (G): CA 47.100 47.100 47.587 -0.487 RESID 7 (G): H 8.697 8.697 8.775 -0.078 RESID 8 (Y): N 121.785 121.785 124.112 -2.327 RESID 8 (Y): HA 4.150 4.150 4.150 -0.000 RESID 8 (Y): C 174.180 174.180 177.215 -3.035 RESID 8 (Y): CA 61.300 61.300 61.065 0.235 RESID 8 (Y): CB 37.959 37.959 38.364 -0.405 RESID 8 (Y): H 8.710 8.710 7.472 1.238 RESID 9 (A): N 120.233 120.233 120.360 -0.127 RESID 9 (A): HA 3.950 3.950 3.917 0.033 RESID 9 (A): C 178.059 178.059 179.022 -0.963 RESID 9 (A): CA 54.872 54.872 54.386 0.486 RESID 9 (A): CB 17.562 17.562 18.064 -0.502 RESID 9 (A): H 7.843 7.843 8.362 -0.519 RESID 10 (A): N 121.797 121.797 123.096 -1.299 RESID 10 (A): HA 3.950 3.950 3.931 0.019 RESID 10 (A): C 176.191 176.191 179.442 -3.251 RESID 10 (A): CA 54.600 54.600 54.943 -0.343 RESID 10 (A): CB 17.562 17.562 18.306 -0.744 RESID 10 (A): H 8.212 8.212 8.294 -0.082 RESID 11 (L): N 119.442 119.442 117.412 2.030 RESID 11 (L): HA 3.937 3.937 4.079 -0.142 RESID 11 (L): C 176.694 176.694 178.866 -2.172 RESID 11 (L): CA 57.800 57.800 57.901 -0.101 RESID 11 (L): CB 41.222 41.222 41.064 0.158 RESID 11 (L): H 8.065 8.065 8.198 -0.133 RESID 12 (V): N 118.323 118.323 120.358 -2.035 RESID 12 (V): HA 3.640 3.640 3.521 0.119 RESID 12 (V): C 176.536 176.536 178.523 -1.987 RESID 12 (V): CA 65.400 65.400 67.022 -1.622 RESID 12 (V): CB 31.135 31.135 30.642 0.493 RESID 12 (V): H 8.051 8.051 8.337 -0.286 RESID 13 (T): N 118.298 118.298 116.640 1.658 RESID 13 (T): HA 4.660 4.660 3.996 0.664 RESID 13 (T): C 173.734 173.734 176.469 -2.735 RESID 13 (T): CA 66.300 66.300 67.110 -0.810 RESID 13 (T): CB 67.775 67.775 68.618 -0.843 RESID 13 (T): H 7.944 7.944 8.177 -0.233 RESID 14 (F): N 121.328 121.328 122.501 -1.173 RESID 14 (F): HA 4.340 4.340 4.214 0.126 RESID 14 (F): C 174.783 174.783 177.348 -2.565 RESID 14 (F): CA 60.500 60.500 61.237 -0.737 RESID 14 (F): CB 38.626 38.626 38.821 -0.195 RESID 14 (F): H 8.567 8.567 8.354 0.213 RESID 15 (G): N 106.871 106.871 105.311 1.560 RESID 15 (G): C 172.858 172.858 176.782 -3.924 RESID 15 (G): CA 46.900 46.900 47.203 -0.303 RESID 15 (G): H 8.475 8.475 8.921 -0.446 RESID 16 (S): N 116.214 116.214 117.245 -1.031 RESID 16 (S): HA 4.280 4.280 4.296 -0.016 RESID 16 (S): CA 60.300 60.300 61.553 -1.253 RESID 16 (S): CB 62.879 62.879 63.364 -0.485 RESID 16 (S): H 7.963 7.963 7.941 0.022 RESID 17 (I): N 121.024 121.024 121.783 -0.759 RESID 17 (I): HA 3.946 3.946 3.787 0.159 RESID 17 (I): C 173.935 173.935 178.325 -4.390 RESID 17 (I): CA 63.100 63.100 63.786 -0.686 RESID 17 (I): CB 38.107 38.107 37.535 0.572 RESID 17 (I): H 7.676 7.676 8.119 -0.443 RESID 18 (F): N 117.142 117.142 119.548 -2.406 RESID 18 (F): HA 4.430 4.430 4.158 0.272 RESID 18 (F): C 173.504 173.504 176.391 -2.887 RESID 18 (F): CA 58.500 58.500 60.475 -1.975 RESID 18 (F): CB 38.774 38.774 39.559 -0.785 RESID 18 (F): H 7.703 7.703 8.349 -0.646 RESID 19 (G): N 107.303 107.303 106.505 0.798 RESID 19 (G): C 171.593 171.593 174.406 -2.813 RESID 19 (G): CA 45.600 45.600 45.536 0.064 RESID 19 (G): H 7.722 7.722 7.833 -0.111 RESID 20 (Y): N 119.862 119.862 117.055 2.807 RESID 20 (Y): HA 4.392 4.392 4.212 0.180 RESID 20 (Y): C 173.174 173.174 175.253 -2.079 RESID 20 (Y): CA 58.500 58.500 58.394 0.106 RESID 20 (Y): CB 38.404 38.404 38.086 0.318 RESID 20 (Y): H 7.880 7.880 8.615 -0.735 RESID 21 (K): N 122.335 122.335 121.856 0.479 RESID 21 (K): HA 4.390 4.390 3.845 0.545 RESID 21 (K): C 173.547 173.547 176.369 -2.822 RESID 21 (K): CA 55.800 55.800 56.790 -0.990 RESID 21 (K): CB 32.396 32.396 33.023 -0.627 RESID 21 (K): H 7.934 7.934 8.078 -0.144 RESID 22 (R): N 120.612 120.612 119.719 0.893 RESID 22 (R): C 173.547 173.547 176.529 -2.982 RESID 22 (R): CA 55.834 55.834 55.663 0.171 RESID 22 (R): CB 30.101 30.101 30.718 -0.618 RESID 22 (R): H 7.905 7.905 8.357 -0.452 RESID 23 (R): N 121.748 121.748 122.883 -1.135 RESID 23 (R): HA 4.310 4.310 4.385 -0.075 RESID 23 (R): C 173.863 173.863 176.451 -2.588 RESID 23 (R): CA 55.800 55.800 56.105 -0.305 RESID 23 (R): CB 30.245 30.245 30.727 -0.482 RESID 23 (R): H 8.175 8.175 8.726 -0.551 RESID 24 (G): N 109.528 109.528 104.796 4.732 RESID 24 (G): C 171.752 171.752 172.557 -0.805 RESID 24 (G): CA 44.900 44.900 44.634 0.266 RESID 24 (G): H 8.264 8.264 8.254 0.010 RESID 25 (G): N 108.563 108.563 108.186 0.377 RESID 25 (G): C 171.701 171.701 174.923 -3.222 RESID 25 (G): CA 44.600 44.600 45.471 -0.871 RESID 25 (G): H 8.208 8.208 8.072 0.136 RESID 26 (V): N 121.164 121.164 121.717 -0.553 RESID 26 (V): HA 4.010 4.010 4.045 -0.035 RESID 26 (V): C 175.888 175.888 174.798 1.090 RESID 26 (V): CA 63.900 63.900 63.452 0.448 RESID 26 (V): CB 30.690 30.690 31.492 -0.802 RESID 26 (V): H 8.485 8.485 8.073 0.412 RESID 27 (P): C 177.660 177.660 176.250 1.410 RESID 27 (P): CA 61.847 61.847 63.213 -1.366 RESID 28 (S): N 116.023 116.023 118.324 -2.301 RESID 28 (S): HA 4.280 4.280 4.409 -0.129 RESID 28 (S): CA 61.100 61.100 60.239 0.861 RESID 28 (S): H 7.948 7.948 8.555 -0.607 RESID 29 (L): N 124.029 124.029 121.268 2.761 RESID 29 (L): HA 4.170 4.170 4.146 0.024 RESID 29 (L): C 176.132 176.132 178.598 -2.466 RESID 29 (L): CA 57.500 57.500 58.249 -0.749 RESID 29 (L): CB 42.038 42.038 40.562 1.476 RESID 29 (L): H 8.201 8.201 7.667 0.534 RESID 30 (I): N 117.098 117.098 115.104 1.994 RESID 30 (I): HA 4.370 4.370 3.967 0.403 RESID 30 (I): C 176.478 176.478 177.390 -0.912 RESID 30 (I): CA 63.079 63.079 63.764 -0.685 RESID 30 (I): CB 36.973 36.973 36.486 0.487 RESID 30 (I): H 7.662 7.662 8.056 -0.394 RESID 31 (A): N 122.447 122.447 123.650 -1.203 RESID 31 (A): HA 4.034 4.034 4.132 -0.098 RESID 31 (A): C 177.067 177.067 179.823 -2.756 RESID 31 (A): CA 55.962 55.962 55.444 0.519 RESID 31 (A): CB 17.856 17.856 17.889 -0.033 RESID 31 (A): H 8.096 8.096 7.526 0.570 RESID 32 (G): N 104.056 104.056 107.544 -3.488 RESID 32 (G): C 174.251 174.251 175.987 -1.736 RESID 32 (G): CA 46.500 46.500 46.826 -0.326 RESID 32 (G): H 8.123 8.123 8.203 -0.080 RESID 33 (L): N 123.250 123.250 123.335 -0.085 RESID 33 (L): HA 3.857 3.857 3.990 -0.133 RESID 33 (L): C 176.033 176.033 178.361 -2.328 RESID 33 (L): CA 56.668 56.668 58.270 -1.602 RESID 33 (L): CB 41.721 41.721 41.980 -0.259 RESID 33 (L): H 7.914 7.914 8.495 -0.581 RESID 34 (F): N 119.757 119.757 118.847 0.910 RESID 34 (F): HA 4.200 4.200 4.128 0.072 RESID 34 (F): C 174.374 174.374 177.534 -3.160 RESID 34 (F): CA 59.876 59.876 62.066 -2.190 RESID 34 (F): CB 38.834 38.834 39.033 -0.200 RESID 34 (F): H 8.287 8.287 8.238 0.049 RESID 35 (V): N 117.791 117.791 118.754 -0.963 RESID 35 (V): HA 3.610 3.610 3.724 -0.114 RESID 35 (V): C 176.205 176.205 178.676 -2.471 RESID 35 (V): CA 64.559 64.559 66.515 -1.956 RESID 35 (V): CB 31.432 31.432 30.921 0.511 RESID 35 (V): H 8.235 8.235 8.353 -0.118 RESID 36 (G): N 108.551 108.551 107.755 0.796 RESID 36 (G): C 173.749 173.749 175.779 -2.030 RESID 36 (G): CA 46.083 46.083 47.219 -1.136 RESID 36 (G): H 8.178 8.178 8.480 -0.302 RESID 37 (C): N 121.173 121.173 122.236 -1.063 RESID 37 (C): HA 4.180 4.180 4.066 0.114 RESID 37 (C): C 173.710 173.710 176.534 -2.824 RESID 37 (C): CA 63.000 63.000 63.900 -0.900 RESID 37 (C): CB 60.283 60.283 27.780 32.503 RESID 37 (C): H 8.253 8.253 8.029 0.224 RESID 38 (L): N 120.283 120.283 119.928 0.355 RESID 38 (L): HA 4.060 4.060 4.083 -0.023 RESID 38 (L): C 176.679 176.679 178.198 -1.519 RESID 38 (L): CA 56.027 56.027 57.994 -1.967 RESID 38 (L): CB 41.464 41.464 40.931 0.533 RESID 38 (L): H 7.965 7.965 8.406 -0.441 RESID 39 (A): N 122.249 122.249 122.529 -0.280 RESID 39 (A): HA 4.142 4.142 3.981 0.161 RESID 39 (A): C 177.915 177.915 179.524 -1.609 RESID 39 (A): CA 53.717 53.717 55.200 -1.483 RESID 39 (A): CB 17.985 17.985 18.033 -0.048 RESID 39 (A): H 8.066 8.066 8.182 -0.116 RESID 40 (G): N 107.377 107.377 107.393 -0.016 RESID 40 (G): C 172.527 172.527 175.543 -3.016 RESID 40 (G): CA 45.450 45.450 46.629 -1.179 RESID 40 (G): H 8.172 8.172 8.093 0.079 RESID 41 (Y): N 122.409 122.409 123.464 -1.055 RESID 41 (Y): HA 3.799 3.799 4.063 -0.264 RESID 41 (Y): C 174.208 174.208 176.613 -2.405 RESID 41 (Y): CA 59.245 59.245 61.455 -2.210 RESID 41 (Y): CB 37.936 37.936 38.505 -0.569 RESID 41 (Y): H 7.800 7.800 8.344 -0.544 RESID 42 (G): N 106.935 106.935 103.856 3.079 RESID 42 (G): C 172.642 172.642 175.324 -2.682 RESID 42 (G): CA 46.265 46.265 45.346 0.919 RESID 42 (G): H 8.199 8.199 8.108 0.091 RESID 43 (A): N 123.018 123.018 125.862 -2.844 RESID 43 (A): HA 4.150 4.150 3.941 0.209 RESID 43 (A): C 176.398 176.398 178.745 -2.347 RESID 43 (A): CA 52.883 52.883 54.620 -1.737 RESID 43 (A): CB 18.241 18.241 18.239 0.002 RESID 43 (A): H 7.758 7.758 8.151 -0.393 RESID 44 (Y): N 119.664 119.664 118.641 1.023 RESID 44 (Y): HA 4.318 4.318 4.196 0.122 RESID 44 (Y): C 174.180 174.180 177.413 -3.233 RESID 44 (Y): CA 58.593 58.593 61.158 -2.565 RESID 44 (Y): CB 38.192 38.192 38.534 -0.342 RESID 44 (Y): H 7.920 7.920 8.363 -0.443 RESID 45 (R): N 119.516 119.516 117.070 2.446 RESID 45 (R): HA 3.930 3.930 4.500 -0.570 RESID 45 (R): C 174.423 174.423 177.511 -3.088 RESID 45 (R): CA 56.027 56.027 56.488 -0.461 RESID 45 (R): CB 30.173 30.173 31.267 -1.094 RESID 45 (R): H 7.956 7.956 7.902 0.054 RESID 46 (V): N 116.437 116.437 119.929 -3.492 RESID 46 (V): HA 4.060 4.060 3.981 0.079 RESID 46 (V): C 173.806 173.806 175.457 -1.651 RESID 46 (V): CA 62.300 62.300 63.175 -0.875 RESID 46 (V): CB 31.521 31.521 32.059 -0.538 RESID 46 (V): H 7.489 7.489 8.007 -0.518 RESID 47 (S): N 117.185 117.185 114.420 2.765 RESID 47 (S): HA 4.401 4.401 4.195 0.206 RESID 47 (S): C 172.074 172.074 175.680 -3.606 RESID 47 (S): CA 58.133 58.133 60.798 -2.665 RESID 47 (S): CB 63.468 63.468 63.204 0.264 RESID 47 (S): H 7.728 7.728 7.560 0.168 RESID 48 (N): N 121.049 121.049 124.445 -3.396 RESID 48 (N): HA 4.590 4.590 4.417 0.173 RESID 48 (N): CA 53.600 53.600 55.798 -2.198 RESID 48 (N): CB 38.641 38.641 37.304 1.337 RESID 48 (N): H 8.228 8.228 8.881 -0.653 RESID 49 (D): N 120.276 120.276 123.253 -2.977 RESID 49 (D): HA 4.530 4.530 4.536 -0.006 RESID 49 (D): CA 54.202 54.202 54.984 -0.782 RESID 49 (D): CB 40.374 40.374 41.999 -1.625 RESID 49 (D): H 8.192 8.192 8.159 0.033 RESID 50 (K): N 120.660 120.660 115.872 4.788 RESID 50 (K): HA 4.200 4.200 4.384 -0.184 RESID 50 (K): C 173.474 173.474 175.421 -1.947 RESID 50 (K): CA 56.300 56.300 55.971 0.329 RESID 50 (K): CB 32.034 32.034 34.700 -2.666 RESID 50 (K): H 8.003 8.003 7.593 0.410 RESID 51 (R): N 121.278 121.278 122.506 -1.228 RESID 51 (R): HA 4.200 4.200 3.880 0.320 RESID 51 (R): C 173.303 173.303 176.384 -3.081 RESID 51 (R): CA 56.283 56.283 59.540 -3.257 RESID 51 (R): CB 30.238 30.238 30.165 0.073 RESID 51 (R): H 8.091 8.091 8.813 -0.722 RESID 52 (D): N 121.185 121.185 113.067 8.118 RESID 52 (D): HA 4.615 4.615 4.546 0.069 RESID 52 (D): C 173.777 173.777 176.891 -3.114 RESID 52 (D): CA 53.979 53.979 55.934 -1.955 RESID 52 (D): CB 40.245 40.245 40.575 -0.330 RESID 52 (D): H 8.261 8.261 8.245 0.016 RESID 53 (V): N 121.902 121.902 121.718 0.184 RESID 53 (V): HA 3.950 3.950 4.101 -0.151 RESID 53 (V): C 173.279 173.279 177.147 -3.868 RESID 53 (V): CA 63.176 63.176 63.862 -0.687 RESID 53 (V): CB 32.099 32.099 31.615 0.484 RESID 53 (V): H 7.997 7.997 8.053 -0.056 RESID 54 (K): N 123.522 123.522 121.494 2.028 RESID 54 (K): HA 4.260 4.260 4.102 0.158 RESID 54 (K): C 174.481 174.481 178.266 -3.785 RESID 54 (K): CA 56.347 56.347 59.721 -3.374 RESID 54 (K): CB 32.099 32.099 32.068 0.031 RESID 54 (K): H 8.054 8.054 8.088 -0.034 RESID 55 (V): N 120.647 120.647 117.362 3.285 RESID 55 (V): HA 3.947 3.947 3.800 0.147 RESID 55 (V): C 174.955 174.955 177.776 -2.821 RESID 55 (V): CA 64.600 64.600 65.239 -0.639 RESID 55 (V): CB 31.877 31.877 31.087 0.790 RESID 55 (V): H 8.225 8.225 7.956 0.269 RESID 56 (S): N 117.785 117.785 116.524 1.261 RESID 56 (S): HA 4.390 4.390 4.138 0.252 RESID 56 (S): C 172.300 172.300 176.606 -4.306 RESID 56 (S): CA 60.000 60.000 62.392 -2.392 RESID 56 (S): CB 62.879 62.879 63.086 -0.207 RESID 56 (S): H 8.260 8.260 7.661 0.599 RESID 57 (L): N 123.318 123.318 122.146 1.172 RESID 57 (L): HA 4.090 4.090 4.196 -0.106 RESID 57 (L): C 175.932 175.932 178.324 -2.392 RESID 57 (L): CA 57.502 57.502 57.992 -0.490 RESID 57 (L): CB 41.721 41.721 42.267 -0.546 RESID 57 (L): H 8.091 8.091 8.168 -0.077 RESID 58 (F): N 118.020 118.020 119.112 -1.092 RESID 58 (F): HA 4.330 4.330 4.041 0.289 RESID 58 (F): C 174.912 174.912 177.517 -2.605 RESID 58 (F): CA 60.600 60.600 61.799 -1.199 RESID 58 (F): CB 38.552 38.552 38.739 -0.187 RESID 58 (F): H 8.066 8.066 8.773 -0.707 RESID 59 (T): N 115.324 115.324 116.272 -0.948 RESID 59 (T): HA 4.310 4.310 4.256 0.054 RESID 59 (T): C 173.380 173.380 176.362 -2.982 RESID 59 (T): CA 66.313 66.313 67.142 -0.829 RESID 59 (T): CB 67.700 67.700 68.629 -0.929 RESID 59 (T): H 8.287 8.287 8.530 -0.243 RESID 60 (A): N 123.621 123.621 124.895 -1.274 RESID 60 (A): HA 4.280 4.280 4.082 0.198 RESID 60 (A): C 176.978 176.978 179.910 -2.932 RESID 60 (A): CA 55.100 55.100 55.117 -0.017 RESID 60 (A): CB 17.728 17.728 18.244 -0.516 RESID 60 (A): H 7.983 7.983 8.047 -0.064 RESID 61 (F): N 118.520 118.520 118.361 0.159 RESID 61 (F): HA 4.260 4.260 4.211 0.049 RESID 61 (F): C 175.369 175.369 177.310 -1.941 RESID 61 (F): CA 60.179 60.179 60.633 -0.454 RESID 61 (F): CB 38.706 38.706 39.029 -0.323 RESID 61 (F): H 8.007 8.007 8.804 -0.797 RESID 62 (F): N 122.314 122.314 120.686 1.628 RESID 62 (F): HA 4.000 4.000 4.050 -0.050 RESID 62 (F): C 174.697 174.697 177.282 -2.585 RESID 62 (F): CA 60.517 60.517 62.092 -1.575 RESID 62 (F): CB 38.770 38.770 38.994 -0.224 RESID 62 (F): H 8.546 8.546 8.144 0.402 RESID 63 (L): N 119.399 119.399 120.213 -0.814 RESID 63 (L): HA 3.870 3.870 3.683 0.187 RESID 63 (L): C 175.774 175.774 178.362 -2.588 RESID 63 (L): CA 56.925 56.925 58.617 -1.692 RESID 63 (L): CB 41.207 41.207 41.786 -0.579 RESID 63 (L): H 8.396 8.396 8.824 -0.428 RESID 64 (A): N 120.221 120.221 120.253 -0.032 RESID 64 (A): HA 3.960 3.960 3.830 0.130 RESID 64 (A): C 177.267 177.267 179.861 -2.594 RESID 64 (A): CA 54.600 54.600 55.370 -0.770 RESID 64 (A): CB 17.784 17.784 17.807 -0.023 RESID 64 (A): H 8.025 8.025 8.082 -0.057 RESID 65 (T): N 113.648 113.648 114.902 -1.254 RESID 65 (T): HA 3.980 3.980 4.088 -0.108 RESID 65 (T): CA 66.291 66.291 66.381 -0.090 RESID 65 (T): CB 67.914 67.914 69.050 -1.136 RESID 65 (T): H 7.717 7.717 7.937 -0.220 RESID 66 (I): N 120.291 120.291 121.488 -1.197 RESID 66 (I): HA 3.740 3.740 3.546 0.194 RESID 66 (I): C 174.951 174.951 177.378 -2.427 RESID 66 (I): CA 64.880 64.880 64.048 0.832 RESID 66 (I): CB 37.166 37.166 37.173 -0.007 RESID 66 (I): H 7.738 7.738 8.021 -0.283 RESID 67 (M): N 117.618 117.618 117.350 0.268 RESID 67 (M): HA 4.220 4.220 4.241 -0.021 RESID 67 (M): C 175.142 175.142 176.756 -1.614 RESID 67 (M): CA 56.723 56.723 57.896 -1.173 RESID 67 (M): CB 31.951 31.951 34.216 -2.265 RESID 67 (M): H 7.823 7.823 8.438 -0.615 RESID 68 (G): N 107.110 107.110 104.664 2.446 RESID 68 (G): C 172.260 172.260 174.315 -2.055 RESID 68 (G): CA 45.800 45.800 44.450 1.350 RESID 68 (G): H 7.937 7.937 8.031 -0.094 RESID 69 (V): N 120.431 120.431 119.696 0.735 RESID 69 (V): HA 4.220 4.220 3.935 0.285 RESID 69 (V): CA 63.900 63.900 64.505 -0.605 RESID 69 (V): CB 31.506 31.506 32.116 -0.610 RESID 69 (V): H 7.697 7.697 8.495 -0.798 RESID 70 (R): N 121.420 121.420 120.399 1.021 RESID 70 (R): HA 3.810 3.810 4.373 -0.563 RESID 70 (R): CA 56.400 56.400 56.063 0.337 RESID 70 (R): CB 30.097 30.097 29.750 0.347 RESID 70 (R): H 7.889 7.889 7.892 -0.003 RESID 71 (F): N 119.949 119.949 124.585 -4.636 RESID 71 (F): HA 4.510 4.510 4.671 -0.161 RESID 71 (F): CA 58.600 58.600 59.048 -0.448 RESID 71 (F): CB 39.145 39.145 41.301 -2.156 RESID 71 (F): H 8.101 8.101 8.406 -0.305 RESID 72 (K): N 122.193 122.193 121.641 0.552 RESID 72 (K): CA 56.800 56.800 55.916 0.883 RESID 72 (K): CB 32.322 32.322 33.149 -0.827 RESID 72 (K): H 8.090 8.090 8.215 -0.125 RESID 73 (R): N 119.650 119.650 123.642 -3.992 RESID 73 (R): CA 56.089 56.089 57.573 -1.484 RESID 73 (R): CB 30.171 30.171 29.633 0.538 RESID 73 (R): H 8.052 8.052 8.499 -0.447 RESID 74 (S): N 115.734 115.734 119.378 -3.644 RESID 74 (S): CA 58.355 58.355 58.380 -0.025 RESID 74 (S): CB 63.404 63.404 63.658 -0.254 RESID 74 (S): H 7.912 7.912 8.315 -0.403 RESID 75 (K): N 122.370 122.370 121.696 0.674 RESID 75 (K): CA 56.135 56.135 56.895 -0.760 RESID 75 (K): CB 32.175 32.175 31.784 0.391 RESID 75 (K): H 8.067 8.067 8.636 -0.569 RESID 77 (I): N 119.592 119.592 118.651 0.941 RESID 77 (I): HA 3.810 3.810 4.082 -0.272 RESID 77 (I): CA 64.900 64.900 61.458 3.442 RESID 77 (I): CB 39.145 39.145 38.801 0.344 RESID 77 (I): H 7.837 7.837 7.489 0.348 RESID 78 (M): N 121.645 121.645 120.025 1.620 RESID 78 (M): CA 52.982 52.982 59.477 -6.495 RESID 78 (M): CB 32.173 32.173 30.685 1.488 RESID 78 (M): H 7.950 7.950 8.200 -0.250 RESID 79 (P): HA 4.140 4.140 4.507 -0.367 RESID 79 (P): C 173.921 173.921 175.834 -1.913 RESID 79 (P): CA 62.800 62.800 62.531 0.269 RESID 79 (P): CB 31.136 31.136 29.437 1.699 RESID 80 (A): N 124.431 124.431 123.601 0.830 RESID 80 (A): HA 4.400 4.400 4.195 0.205 RESID 80 (A): C 176.234 176.234 178.795 -2.561 RESID 80 (A): CA 53.300 53.300 54.812 -1.512 RESID 80 (A): CB 18.498 18.498 19.237 -0.739 RESID 80 (A): H 8.320 8.320 8.390 -0.070 RESID 81 (G): N 106.834 106.834 106.430 0.404 RESID 81 (G): C 172.398 172.398 175.284 -2.886 RESID 81 (G): CA 45.600 45.600 46.879 -1.279 RESID 81 (G): H 8.458 8.458 8.537 -0.079 RESID 82 (L): N 121.043 121.043 120.995 0.048 RESID 82 (L): HA 4.200 4.200 3.993 0.207 RESID 82 (L): C 174.783 174.783 178.401 -3.618 RESID 82 (L): CA 56.300 56.300 58.045 -1.745 RESID 82 (L): CB 42.106 42.106 42.256 -0.150 RESID 82 (L): H 7.687 7.687 7.389 0.298 RESID 83 (V): N 114.737 114.737 119.025 -4.288 RESID 83 (V): HA 3.980 3.980 3.591 0.389 RESID 83 (V): C 173.634 173.634 177.884 -4.250 RESID 83 (V): CA 62.400 62.400 67.227 -4.827 RESID 83 (V): CB 31.585 31.585 31.458 0.127 RESID 83 (V): H 7.602 7.602 7.809 -0.207 RESID 84 (A): N 124.320 124.320 120.919 3.401 RESID 84 (A): HA 4.150 4.150 4.037 0.113 RESID 84 (A): C 175.746 175.746 179.844 -4.098 RESID 84 (A): CA 53.300 53.300 55.384 -2.084 RESID 84 (A): CB 18.241 18.241 17.867 0.374 RESID 84 (A): H 7.891 7.891 8.293 -0.402 RESID 85 (G): N 106.807 106.807 107.646 -0.839 RESID 85 (G): C 171.752 171.752 175.931 -4.179 RESID 85 (G): CA 45.249 45.249 46.589 -1.340 RESID 85 (G): H 8.204 8.204 7.847 0.357 RESID 86 (L): N 121.266 121.266 122.192 -0.926 RESID 86 (L): HA 4.380 4.380 4.134 0.246 RESID 86 (L): C 173.702 173.702 179.005 -5.303 RESID 86 (L): CA 55.000 55.000 57.356 -2.356 RESID 86 (L): CB 42.298 42.298 41.198 1.100 RESID 86 (L): H 7.718 7.718 8.044 -0.326 RESID 87 (S): N 115.658 115.658 115.896 -0.238 RESID 87 (S): HA 4.370 4.370 4.196 0.174 RESID 87 (S): C 172.479 172.479 176.662 -4.183 RESID 87 (S): CA 57.200 57.200 62.411 -5.211 RESID 87 (S): CB 64.174 64.174 63.113 1.061 RESID 87 (S): H 7.659 7.659 8.118 -0.459 RESID 88 (L): N 123.720 123.720 122.215 1.505 RESID 88 (L): HA 4.600 4.600 4.063 0.537 RESID 88 (L): C 175.932 175.932 178.928 -2.996 RESID 88 (L): CA 57.600 57.600 57.608 -0.008 RESID 88 (L): CB 41.400 41.400 41.202 0.198 RESID 88 (L): H 8.733 8.733 8.084 0.649 RESID 89 (M): N 116.684 116.684 120.156 -3.472 RESID 89 (M): HA 4.280 4.280 4.138 0.142 RESID 89 (M): C 175.789 175.789 177.908 -2.119 RESID 89 (M): CA 56.915 56.915 59.205 -2.290 RESID 89 (M): CB 31.007 31.007 32.757 -1.750 RESID 89 (M): H 8.342 8.342 8.214 0.128 RESID 90 (M): N 119.182 119.182 117.697 1.485 RESID 90 (M): HA 4.110 4.110 4.209 -0.099 RESID 90 (M): C 175.588 175.588 178.955 -3.367 RESID 90 (M): CA 57.951 57.951 58.685 -0.734 RESID 90 (M): CB 32.226 32.226 32.018 0.208 RESID 90 (M): H 7.720 7.720 8.223 -0.503 RESID 91 (I): N 119.077 119.077 120.187 -1.110 RESID 91 (I): HA 4.110 4.110 3.973 0.137 RESID 91 (I): C 174.634 174.634 177.134 -2.500 RESID 91 (I): CA 64.100 64.100 63.865 0.235 RESID 91 (I): CB 37.143 37.143 38.566 -1.423 RESID 91 (I): H 7.662 7.662 8.312 -0.650 RESID 92 (L): N 119.646 119.646 121.499 -1.853 RESID 92 (L): HA 4.530 4.530 3.949 0.581 RESID 92 (L): C 175.430 175.430 178.563 -3.133 RESID 92 (L): CA 57.800 57.800 57.967 -0.167 RESID 92 (L): CB 40.758 40.758 41.743 -0.985 RESID 92 (L): H 8.142 8.142 7.713 0.428 RESID 93 (R): N 116.394 116.394 118.154 -1.760 RESID 93 (R): HA 4.140 4.140 4.300 -0.160 RESID 93 (R): C 175.961 175.961 178.498 -2.537 RESID 93 (R): CA 59.100 59.100 58.255 0.845 RESID 93 (R): CB 29.404 29.404 30.502 -1.098 RESID 93 (R): H 7.893 7.893 8.260 -0.367 RESID 94 (L): N 119.114 119.114 121.610 -2.496 RESID 94 (L): HA 4.110 4.110 4.115 -0.005 RESID 94 (L): C 175.889 175.889 177.981 -2.092 RESID 94 (L): CA 57.300 57.300 57.708 -0.408 RESID 94 (L): CB 41.296 41.296 41.895 -0.599 RESID 94 (L): H 7.622 7.622 7.685 -0.063 RESID 95 (V): N 117.704 117.704 117.397 0.307 RESID 95 (V): HA 3.530 3.530 3.760 -0.230 RESID 95 (V): C 175.042 175.042 177.447 -2.405 RESID 95 (V): CA 66.419 66.419 65.095 1.324 RESID 95 (V): CB 31.357 31.357 32.125 -0.768 RESID 95 (V): H 8.026 8.026 8.074 -0.048 RESID 96 (L): N 117.185 117.185 116.139 1.046 RESID 96 (L): HA 3.980 3.980 4.102 -0.122 RESID 96 (L): C 176.579 176.579 178.141 -1.562 RESID 96 (L): CA 56.800 56.800 56.594 0.206 RESID 96 (L): CB 40.951 40.951 42.099 -1.149 RESID 96 (L): H 7.893 7.893 7.663 0.230 RESID 97 (L): N 118.471 118.471 118.115 0.356 RESID 97 (L): HA 4.180 4.180 3.906 0.274 RESID 97 (L): C 175.802 175.802 176.109 -0.307 RESID 97 (L): CA 56.300 56.300 55.031 1.269 RESID 97 (L): CB 41.592 41.592 40.701 0.891 RESID 97 (L): H 7.545 7.545 7.846 -0.301 RESID 98 (L): N 118.162 118.162 114.243 3.919 RESID 98 (L): HA 4.230 4.230 3.892 0.338 RESID 98 (L): C 174.174 174.174 177.705 -3.531 RESID 98 (L): CA 56.283 56.283 55.424 0.859 RESID 98 (L): CB 42.362 42.362 39.653 2.709 RESID 98 (L): H 7.688 7.688 8.309 -0.621 N HA C CA CB H RESID 3 (L): 1.275 ----- -2.850 0.327 -0.566 0.009 RESID 4 (I): 1.695 -0.001 -2.655 0.457 -0.988 0.547 RESID 5 (G): 1.552 ----- -1.642 0.284 ----- -0.015 RESID 6 (F): -1.216 0.216 -2.176 -1.480 0.334 -0.323 RESID 7 (G): 2.552 ----- -3.974 -0.487 ----- -0.078 RESID 8 (Y): -2.327 -0.000 -3.035 0.235 -0.405 1.238 RESID 9 (A): -0.127 0.033 -0.963 0.486 -0.502 -0.519 RESID 10 (A): -1.299 0.019 -3.251 -0.343 -0.744 -0.082 RESID 11 (L): 2.030 -0.142 -2.172 -0.101 0.158 -0.133 RESID 12 (V): -2.035 0.119 -1.987 -1.622 0.493 -0.286 RESID 13 (T): 1.658 0.664 -2.735 -0.810 -0.843 -0.233 RESID 14 (F): -1.173 0.126 -2.565 -0.737 -0.195 0.213 RESID 15 (G): 1.560 ----- -3.924 -0.303 ----- -0.446 RESID 16 (S): -1.031 -0.016 ----- -1.253 -0.485 0.022 RESID 17 (I): -0.759 0.159 -4.390 -0.686 0.572 -0.443 RESID 18 (F): -2.406 0.272 -2.887 -1.975 -0.785 -0.646 RESID 19 (G): 0.798 ----- -2.813 0.064 ----- -0.111 RESID 20 (Y): 2.807 0.180 -2.079 0.106 0.318 -0.735 RESID 21 (K): 0.479 0.545 -2.822 -0.990 -0.627 -0.144 RESID 22 (R): 0.893 ----- -2.982 0.171 -0.618 -0.452 RESID 23 (R): -1.135 -0.075 -2.588 -0.305 -0.482 -0.551 RESID 24 (G): 4.732 ----- -0.805 0.266 ----- 0.010 RESID 25 (G): 0.377 ----- -3.222 -0.871 ----- 0.136 RESID 26 (V): -0.553 -0.035 1.090 0.448 -0.802 0.412 RESID 27 (P): ----- ----- 1.410 -1.366 ----- ----- RESID 28 (S): -2.301 -0.129 ----- 0.861 ----- -0.607 RESID 29 (L): 2.761 0.024 -2.466 -0.749 1.476 0.534 RESID 30 (I): 1.994 0.403 -0.912 -0.685 0.487 -0.394 RESID 31 (A): -1.203 -0.098 -2.756 0.519 -0.033 0.570 RESID 32 (G): -3.488 ----- -1.736 -0.326 ----- -0.080 RESID 33 (L): -0.085 -0.133 -2.328 -1.602 -0.259 -0.581 RESID 34 (F): 0.910 0.072 -3.160 -2.190 -0.200 0.049 RESID 35 (V): -0.963 -0.114 -2.471 -1.956 0.511 -0.118 RESID 36 (G): 0.796 ----- -2.030 -1.136 ----- -0.302 RESID 37 (C): -1.063 0.114 -2.824 -0.900 32.503 0.224 RESID 38 (L): 0.355 -0.023 -1.519 -1.967 0.533 -0.441 RESID 39 (A): -0.280 0.161 -1.609 -1.483 -0.048 -0.116 RESID 40 (G): -0.016 ----- -3.016 -1.179 ----- 0.079 RESID 41 (Y): -1.055 -0.264 -2.405 -2.210 -0.569 -0.544 RESID 42 (G): 3.079 ----- -2.682 0.919 ----- 0.091 RESID 43 (A): -2.844 0.209 -2.347 -1.737 0.002 -0.393 RESID 44 (Y): 1.023 0.122 -3.233 -2.565 -0.342 -0.443 RESID 45 (R): 2.446 -0.570 -3.088 -0.461 -1.094 0.054 RESID 46 (V): -3.492 0.079 -1.651 -0.875 -0.538 -0.518 RESID 47 (S): 2.765 0.206 -3.606 -2.665 0.264 0.168 RESID 48 (N): -3.396 0.173 ----- -2.198 1.337 -0.653 RESID 49 (D): -2.977 -0.006 ----- -0.782 -1.625 0.033 RESID 50 (K): 4.788 -0.184 -1.947 0.329 -2.666 0.410 RESID 51 (R): -1.228 0.320 -3.081 -3.257 0.073 -0.722 RESID 52 (D): 8.118 0.069 -3.114 -1.955 -0.330 0.016 RESID 53 (V): 0.184 -0.151 -3.868 -0.687 0.484 -0.056 RESID 54 (K): 2.028 0.158 -3.785 -3.374 0.031 -0.034 RESID 55 (V): 3.285 0.147 -2.821 -0.639 0.790 0.269 RESID 56 (S): 1.261 0.252 -4.306 -2.392 -0.207 0.599 RESID 57 (L): 1.172 -0.106 -2.392 -0.490 -0.546 -0.077 RESID 58 (F): -1.092 0.289 -2.605 -1.199 -0.187 -0.707 RESID 59 (T): -0.948 0.054 -2.982 -0.829 -0.929 -0.243 RESID 60 (A): -1.274 0.198 -2.932 -0.017 -0.516 -0.064 RESID 61 (F): 0.159 0.049 -1.941 -0.454 -0.323 -0.797 RESID 62 (F): 1.628 -0.050 -2.585 -1.575 -0.224 0.402 RESID 63 (L): -0.814 0.187 -2.588 -1.692 -0.579 -0.428 RESID 64 (A): -0.032 0.130 -2.594 -0.770 -0.023 -0.057 RESID 65 (T): -1.254 -0.108 ----- -0.090 -1.136 -0.220 RESID 66 (I): -1.197 0.194 -2.427 0.832 -0.007 -0.283 RESID 67 (M): 0.268 -0.021 -1.614 -1.173 -2.265 -0.615 RESID 68 (G): 2.446 ----- -2.055 1.350 ----- -0.094 RESID 69 (V): 0.735 0.285 ----- -0.605 -0.610 -0.798 RESID 70 (R): 1.021 -0.563 ----- 0.337 0.347 -0.003 RESID 71 (F): -4.636 -0.161 ----- -0.448 -2.156 -0.305 RESID 72 (K): 0.552 ----- ----- 0.883 -0.827 -0.125 RESID 73 (R): -3.992 ----- ----- -1.484 0.538 -0.447 RESID 74 (S): -3.644 ----- ----- -0.025 -0.254 -0.403 RESID 75 (K): 0.674 ----- ----- -0.760 0.391 -0.569 RESID 77 (I): 0.941 -0.272 ----- 3.442 0.344 0.348 RESID 78 (M): 1.620 ----- ----- -6.495 1.488 -0.250 RESID 79 (P): ----- -0.367 -1.913 0.269 1.699 ----- RESID 80 (A): 0.830 0.205 -2.561 -1.512 -0.739 -0.070 RESID 81 (G): 0.404 ----- -2.886 -1.279 ----- -0.079 RESID 82 (L): 0.048 0.207 -3.618 -1.745 -0.150 0.298 RESID 83 (V): -4.288 0.389 -4.250 -4.827 0.127 -0.207 RESID 84 (A): 3.401 0.113 -4.098 -2.084 0.374 -0.402 RESID 85 (G): -0.839 ----- -4.179 -1.340 ----- 0.357 RESID 86 (L): -0.926 0.246 -5.303 -2.356 1.100 -0.326 RESID 87 (S): -0.238 0.174 -4.183 -5.211 1.061 -0.459 RESID 88 (L): 1.505 0.537 -2.996 -0.008 0.198 0.649 RESID 89 (M): -3.472 0.142 -2.119 -2.290 -1.750 0.128 RESID 90 (M): 1.485 -0.099 -3.367 -0.734 0.208 -0.503 RESID 91 (I): -1.110 0.137 -2.500 0.235 -1.423 -0.650 RESID 92 (L): -1.853 0.581 -3.133 -0.167 -0.985 0.428 RESID 93 (R): -1.760 -0.160 -2.537 0.845 -1.098 -0.367 RESID 94 (L): -2.496 -0.005 -2.092 -0.408 -0.599 -0.063 RESID 95 (V): 0.307 -0.230 -2.405 1.324 -0.768 -0.048 RESID 96 (L): 1.046 -0.122 -1.562 0.206 -1.149 0.230 RESID 97 (L): 0.356 0.274 -0.307 1.269 0.891 -0.301 RESID 98 (L): 3.919 0.338 -3.531 0.859 2.709 -0.621 DATA CS_STAT_INFO N RMS: 2.165 ppm Count: 94 Average Difference: -0.104 +/- 2.174 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 100 Average Difference: -0.064 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 2.814 ppm Count: 81 Average Difference: 2.605 +/- 1.071 ppm DATA CS_STAT_INFO CA RMS: 1.623 ppm Count: 96 Average Difference: 0.822 +/- 1.407 ppm DATA CS_STAT_INFO CB RMS: 3.727 ppm Count: 81 Average Difference: -0.182 +/- 3.745 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 94 Average Difference: 0.148 +/- 0.382 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 121.164 -0.628 RESID 2 (D): CA 55.918 55.918 54.537 1.381 RESID 2 (D): CB 37.959 37.959 40.944 -2.985 RESID 2 (D): H 7.863 7.863 8.308 -0.445 RESID 3 (L): N 121.414 121.414 122.099 -0.685 RESID 3 (L): C 176.162 176.162 178.649 -2.487 RESID 3 (L): CA 57.600 57.600 55.187 2.413 RESID 3 (L): CB 41.657 41.657 42.566 -0.909 RESID 3 (L): H 8.285 8.285 8.072 0.213 RESID 4 (I): N 118.854 118.854 119.880 -1.026 RESID 4 (I): HA 3.740 3.740 3.845 -0.105 RESID 4 (I): C 175.228 175.228 177.801 -2.573 RESID 4 (I): CA 64.500 64.500 63.082 1.418 RESID 4 (I): CB 37.102 37.102 38.303 -1.201 RESID 4 (I): H 8.031 8.031 7.890 0.141 RESID 5 (G): N 107.478 107.478 107.882 -0.404 RESID 5 (G): C 174.424 174.424 175.953 -1.529 RESID 5 (G): CA 47.059 47.059 46.333 0.726 RESID 5 (G): H 8.148 8.148 7.979 0.169 RESID 6 (F): N 122.774 122.774 123.794 -1.020 RESID 6 (F): HA 4.480 4.480 4.273 0.207 RESID 6 (F): C 175.113 175.113 177.013 -1.900 RESID 6 (F): CA 60.017 60.017 61.712 -1.695 RESID 6 (F): CB 38.774 38.774 38.488 0.286 RESID 6 (F): H 8.194 8.194 8.225 -0.031 RESID 7 (G): N 107.938 107.938 106.714 1.224 RESID 7 (G): C 171.838 171.838 175.687 -3.849 RESID 7 (G): CA 47.100 47.100 47.658 -0.558 RESID 7 (G): H 8.697 8.697 8.701 -0.004 RESID 8 (Y): N 121.785 121.785 123.154 -1.369 RESID 8 (Y): HA 4.150 4.150 4.156 -0.006 RESID 8 (Y): C 174.180 174.180 177.701 -3.521 RESID 8 (Y): CA 61.300 61.300 61.194 0.106 RESID 8 (Y): CB 37.959 37.959 38.290 -0.331 RESID 8 (Y): H 8.710 8.710 8.430 0.280 RESID 9 (A): N 120.233 120.233 121.002 -0.769 RESID 9 (A): HA 3.950 3.950 3.934 0.016 RESID 9 (A): C 178.059 178.059 178.762 -0.703 RESID 9 (A): CA 54.872 54.872 54.335 0.537 RESID 9 (A): CB 17.562 17.562 17.831 -0.269 RESID 9 (A): H 7.843 7.843 8.168 -0.325 RESID 10 (A): N 121.797 121.797 122.882 -1.085 RESID 10 (A): HA 3.950 3.950 3.933 0.017 RESID 10 (A): C 176.191 176.191 179.469 -3.278 RESID 10 (A): CA 54.600 54.600 54.837 -0.237 RESID 10 (A): CB 17.562 17.562 18.391 -0.829 RESID 10 (A): H 8.212 8.212 8.282 -0.070 RESID 11 (L): N 119.442 119.442 117.318 2.124 RESID 11 (L): HA 3.937 3.937 4.024 -0.087 RESID 11 (L): C 176.694 176.694 178.793 -2.099 RESID 11 (L): CA 57.800 57.800 58.014 -0.214 RESID 11 (L): CB 41.222 41.222 41.083 0.139 RESID 11 (L): H 8.065 8.065 8.520 -0.455 RESID 12 (V): N 118.323 118.323 120.320 -1.997 RESID 12 (V): HA 3.640 3.640 3.526 0.114 RESID 12 (V): C 176.536 176.536 178.520 -1.984 RESID 12 (V): CA 65.400 65.400 66.936 -1.536 RESID 12 (V): CB 31.135 31.135 30.704 0.431 RESID 12 (V): H 8.051 8.051 8.241 -0.190 RESID 13 (T): N 118.298 118.298 116.491 1.807 RESID 13 (T): HA 4.660 4.660 4.041 0.619 RESID 13 (T): C 173.734 173.734 176.542 -2.808 RESID 13 (T): CA 66.300 66.300 66.806 -0.506 RESID 13 (T): CB 67.775 67.775 68.503 -0.728 RESID 13 (T): H 7.944 7.944 7.939 0.005 RESID 14 (F): N 121.328 121.328 122.586 -1.258 RESID 14 (F): HA 4.340 4.340 4.248 0.092 RESID 14 (F): C 174.783 174.783 177.317 -2.534 RESID 14 (F): CA 60.500 60.500 61.647 -1.147 RESID 14 (F): CB 38.626 38.626 38.896 -0.270 RESID 14 (F): H 8.567 8.567 8.380 0.187 RESID 15 (G): N 106.871 106.871 105.158 1.713 RESID 15 (G): C 172.858 172.858 176.876 -4.018 RESID 15 (G): CA 46.900 46.900 47.043 -0.143 RESID 15 (G): H 8.475 8.475 8.943 -0.468 RESID 16 (S): N 116.214 116.214 118.633 -2.419 RESID 16 (S): HA 4.280 4.280 4.294 -0.014 RESID 16 (S): CA 60.300 60.300 61.970 -1.670 RESID 16 (S): CB 62.879 62.879 63.116 -0.237 RESID 16 (S): H 7.963 7.963 7.961 0.002 RESID 17 (I): N 121.024 121.024 121.795 -0.771 RESID 17 (I): HA 3.946 3.946 3.825 0.121 RESID 17 (I): C 173.935 173.935 178.094 -4.159 RESID 17 (I): CA 63.100 63.100 65.086 -1.986 RESID 17 (I): CB 38.107 38.107 38.227 -0.120 RESID 17 (I): H 7.676 7.676 8.001 -0.325 RESID 18 (F): N 117.142 117.142 119.270 -2.128 RESID 18 (F): HA 4.430 4.430 4.043 0.387 RESID 18 (F): C 173.504 173.504 177.027 -3.523 RESID 18 (F): CA 58.500 58.500 60.823 -2.323 RESID 18 (F): CB 38.774 38.774 38.893 -0.119 RESID 18 (F): H 7.703 7.703 8.172 -0.469 RESID 19 (G): N 107.303 107.303 106.510 0.793 RESID 19 (G): C 171.593 171.593 174.830 -3.237 RESID 19 (G): CA 45.600 45.600 46.032 -0.432 RESID 19 (G): H 7.722 7.722 7.571 0.151 RESID 20 (Y): N 119.862 119.862 121.252 -1.390 RESID 20 (Y): HA 4.392 4.392 4.136 0.256 RESID 20 (Y): C 173.174 173.174 175.589 -2.415 RESID 20 (Y): CA 58.500 58.500 58.426 0.074 RESID 20 (Y): CB 38.404 38.404 38.118 0.286 RESID 20 (Y): H 7.880 7.880 7.509 0.371 RESID 21 (K): N 122.335 122.335 123.621 -1.286 RESID 21 (K): HA 4.390 4.390 4.021 0.369 RESID 21 (K): C 173.547 173.547 176.753 -3.206 RESID 21 (K): CA 55.800 55.800 57.522 -1.722 RESID 21 (K): CB 32.396 32.396 32.531 -0.134 RESID 21 (K): H 7.934 7.934 8.279 -0.345 RESID 22 (R): N 120.612 120.612 125.897 -5.285 RESID 22 (R): C 173.547 173.547 175.890 -2.343 RESID 22 (R): CA 55.834 55.834 56.041 -0.207 RESID 22 (R): CB 30.101 30.101 30.447 -0.346 RESID 22 (R): H 7.905 7.905 8.644 -0.739 RESID 23 (R): N 121.748 121.748 120.273 1.475 RESID 23 (R): HA 4.310 4.310 4.296 0.014 RESID 23 (R): C 173.863 173.863 176.381 -2.518 RESID 23 (R): CA 55.800 55.800 56.657 -0.857 RESID 23 (R): CB 30.245 30.245 30.425 -0.180 RESID 23 (R): H 8.175 8.175 8.154 0.021 RESID 24 (G): N 109.528 109.528 107.171 2.357 RESID 24 (G): C 171.752 171.752 174.373 -2.621 RESID 24 (G): CA 44.900 44.900 45.034 -0.134 RESID 24 (G): H 8.264 8.264 8.106 0.158 RESID 25 (G): N 108.563 108.563 106.771 1.792 RESID 25 (G): C 171.701 171.701 174.116 -2.415 RESID 25 (G): CA 44.600 44.600 44.788 -0.188 RESID 25 (G): H 8.208 8.208 7.936 0.272 RESID 26 (V): N 121.164 121.164 118.746 2.418 RESID 26 (V): HA 4.010 4.010 4.009 0.001 RESID 26 (V): C 175.888 175.888 175.660 0.228 RESID 26 (V): CA 63.900 63.900 63.625 0.275 RESID 26 (V): CB 30.690 30.690 31.234 -0.544 RESID 26 (V): H 8.485 8.485 8.010 0.475 RESID 27 (P): C 177.660 177.660 175.702 1.958 RESID 27 (P): CA 61.847 61.847 62.807 -0.960 RESID 28 (S): N 116.023 116.023 112.395 3.628 RESID 28 (S): HA 4.280 4.280 4.482 -0.202 RESID 28 (S): CA 61.100 61.100 60.388 0.712 RESID 28 (S): H 7.948 7.948 8.195 -0.247 RESID 29 (L): N 124.029 124.029 121.012 3.017 RESID 29 (L): HA 4.170 4.170 4.132 0.038 RESID 29 (L): C 176.132 176.132 178.602 -2.470 RESID 29 (L): CA 57.500 57.500 57.913 -0.413 RESID 29 (L): CB 42.038 42.038 40.877 1.161 RESID 29 (L): H 8.201 8.201 7.928 0.273 RESID 30 (I): N 117.098 117.098 119.543 -2.445 RESID 30 (I): HA 4.370 4.370 3.823 0.547 RESID 30 (I): C 176.478 176.478 177.428 -0.950 RESID 30 (I): CA 63.079 63.079 62.825 0.254 RESID 30 (I): CB 36.973 36.973 36.940 0.033 RESID 30 (I): H 7.662 7.662 8.125 -0.463 RESID 31 (A): N 122.447 122.447 122.018 0.429 RESID 31 (A): HA 4.034 4.034 4.018 0.016 RESID 31 (A): C 177.067 177.067 179.858 -2.791 RESID 31 (A): CA 55.962 55.962 55.517 0.445 RESID 31 (A): CB 17.856 17.856 17.793 0.063 RESID 31 (A): H 8.096 8.096 7.308 0.788 RESID 32 (G): N 104.056 104.056 107.521 -3.465 RESID 32 (G): C 174.251 174.251 175.987 -1.736 RESID 32 (G): CA 46.500 46.500 46.965 -0.465 RESID 32 (G): H 8.123 8.123 8.130 -0.007 RESID 33 (L): N 123.250 123.250 122.738 0.512 RESID 33 (L): HA 3.857 3.857 4.000 -0.143 RESID 33 (L): C 176.033 176.033 178.279 -2.246 RESID 33 (L): CA 56.668 56.668 57.940 -1.272 RESID 33 (L): CB 41.721 41.721 42.066 -0.345 RESID 33 (L): H 7.914 7.914 8.136 -0.222 RESID 34 (F): N 119.757 119.757 119.517 0.240 RESID 34 (F): HA 4.200 4.200 4.076 0.124 RESID 34 (F): C 174.374 174.374 177.390 -3.016 RESID 34 (F): CA 59.876 59.876 62.436 -2.560 RESID 34 (F): CB 38.834 38.834 39.148 -0.314 RESID 34 (F): H 8.287 8.287 8.252 0.035 RESID 35 (V): N 117.791 117.791 118.181 -0.390 RESID 35 (V): HA 3.610 3.610 3.680 -0.070 RESID 35 (V): C 176.205 176.205 178.641 -2.436 RESID 35 (V): CA 64.559 64.559 67.162 -2.603 RESID 35 (V): CB 31.432 31.432 30.946 0.486 RESID 35 (V): H 8.235 8.235 8.505 -0.270 RESID 36 (G): N 108.551 108.551 107.216 1.335 RESID 36 (G): C 173.749 173.749 175.722 -1.973 RESID 36 (G): CA 46.083 46.083 47.070 -0.987 RESID 36 (G): H 8.178 8.178 8.314 -0.136 RESID 37 (C): N 121.173 121.173 122.444 -1.271 RESID 37 (C): HA 4.180 4.180 4.010 0.170 RESID 37 (C): C 173.710 173.710 176.597 -2.887 RESID 37 (C): CA 63.000 63.000 63.844 -0.844 RESID 37 (C): CB 60.283 60.283 27.714 32.569 RESID 37 (C): H 8.253 8.253 8.057 0.196 RESID 38 (L): N 120.283 120.283 119.159 1.124 RESID 38 (L): HA 4.060 4.060 4.037 0.023 RESID 38 (L): C 176.679 176.679 178.458 -1.779 RESID 38 (L): CA 56.027 56.027 58.084 -2.057 RESID 38 (L): CB 41.464 41.464 40.568 0.896 RESID 38 (L): H 7.965 7.965 8.353 -0.388 RESID 39 (A): N 122.249 122.249 122.305 -0.056 RESID 39 (A): HA 4.142 4.142 4.020 0.122 RESID 39 (A): C 177.915 177.915 179.569 -1.654 RESID 39 (A): CA 53.717 53.717 55.068 -1.351 RESID 39 (A): CB 17.985 17.985 18.061 -0.076 RESID 39 (A): H 8.066 8.066 8.094 -0.028 RESID 40 (G): N 107.377 107.377 107.467 -0.090 RESID 40 (G): C 172.527 172.527 175.533 -3.006 RESID 40 (G): CA 45.450 45.450 46.574 -1.124 RESID 40 (G): H 8.172 8.172 8.049 0.123 RESID 41 (Y): N 122.409 122.409 123.639 -1.230 RESID 41 (Y): HA 3.799 3.799 4.094 -0.295 RESID 41 (Y): C 174.208 174.208 177.115 -2.907 RESID 41 (Y): CA 59.245 59.245 61.081 -1.836 RESID 41 (Y): CB 37.936 37.936 38.458 -0.522 RESID 41 (Y): H 7.800 7.800 8.361 -0.561 RESID 42 (G): N 106.935 106.935 104.088 2.847 RESID 42 (G): C 172.642 172.642 175.506 -2.864 RESID 42 (G): CA 46.265 46.265 45.344 0.921 RESID 42 (G): H 8.199 8.199 8.207 -0.008 RESID 43 (A): N 123.018 123.018 126.163 -3.145 RESID 43 (A): HA 4.150 4.150 4.059 0.091 RESID 43 (A): C 176.398 176.398 179.469 -3.071 RESID 43 (A): CA 52.883 52.883 54.141 -1.258 RESID 43 (A): CB 18.241 18.241 18.186 0.055 RESID 43 (A): H 7.758 7.758 8.161 -0.403 RESID 44 (Y): N 119.664 119.664 120.051 -0.387 RESID 44 (Y): HA 4.318 4.318 4.209 0.109 RESID 44 (Y): C 174.180 174.180 176.756 -2.576 RESID 44 (Y): CA 58.593 58.593 60.190 -1.597 RESID 44 (Y): CB 38.192 38.192 38.367 -0.175 RESID 44 (Y): H 7.920 7.920 8.224 -0.304 RESID 45 (R): N 119.516 119.516 117.465 2.051 RESID 45 (R): HA 3.930 3.930 4.211 -0.281 RESID 45 (R): C 174.423 174.423 175.815 -1.392 RESID 45 (R): CA 56.027 56.027 55.913 0.114 RESID 45 (R): CB 30.173 30.173 30.810 -0.637 RESID 45 (R): H 7.956 7.956 7.596 0.360 RESID 46 (V): N 116.437 116.437 119.213 -2.776 RESID 46 (V): HA 4.060 4.060 3.831 0.229 RESID 46 (V): C 173.806 173.806 175.703 -1.897 RESID 46 (V): CA 62.300 62.300 63.116 -0.816 RESID 46 (V): CB 31.521 31.521 31.591 -0.070 RESID 46 (V): H 7.489 7.489 7.355 0.134 RESID 47 (S): N 117.185 117.185 115.423 1.762 RESID 47 (S): HA 4.401 4.401 4.114 0.287 RESID 47 (S): C 172.074 172.074 175.571 -3.497 RESID 47 (S): CA 58.133 58.133 60.489 -2.356 RESID 47 (S): CB 63.468 63.468 63.757 -0.289 RESID 47 (S): H 7.728 7.728 7.601 0.127 RESID 48 (N): N 121.049 121.049 120.121 0.928 RESID 48 (N): HA 4.590 4.590 4.428 0.162 RESID 48 (N): CA 53.600 53.600 55.659 -2.059 RESID 48 (N): CB 38.641 38.641 37.769 0.872 RESID 48 (N): H 8.228 8.228 8.725 -0.497 RESID 49 (D): N 120.276 120.276 119.332 0.944 RESID 49 (D): HA 4.530 4.530 4.591 -0.061 RESID 49 (D): CA 54.202 54.202 54.332 -0.130 RESID 49 (D): CB 40.374 40.374 41.895 -1.521 RESID 49 (D): H 8.192 8.192 8.536 -0.344 RESID 50 (K): N 120.660 120.660 118.761 1.899 RESID 50 (K): HA 4.200 4.200 3.964 0.236 RESID 50 (K): C 173.474 173.474 175.182 -1.708 RESID 50 (K): CA 56.300 56.300 57.519 -1.218 RESID 50 (K): CB 32.034 32.034 32.879 -0.845 RESID 50 (K): H 8.003 8.003 8.045 -0.042 RESID 51 (R): N 121.278 121.278 119.964 1.314 RESID 51 (R): HA 4.200 4.200 4.205 -0.005 RESID 51 (R): C 173.303 173.303 174.797 -1.494 RESID 51 (R): CA 56.283 56.283 56.862 -0.579 RESID 51 (R): CB 30.238 30.238 30.784 -0.545 RESID 51 (R): H 8.091 8.091 8.267 -0.176 RESID 52 (D): N 121.185 121.185 119.546 1.639 RESID 52 (D): HA 4.615 4.615 4.647 -0.032 RESID 52 (D): C 173.777 173.777 177.414 -3.637 RESID 52 (D): CA 53.979 53.979 55.268 -1.289 RESID 52 (D): CB 40.245 40.245 41.609 -1.364 RESID 52 (D): H 8.261 8.261 8.313 -0.052 RESID 53 (V): N 121.902 121.902 119.594 2.308 RESID 53 (V): HA 3.950 3.950 4.198 -0.248 RESID 53 (V): C 173.279 173.279 177.040 -3.761 RESID 53 (V): CA 63.176 63.176 64.093 -0.917 RESID 53 (V): CB 32.099 32.099 32.218 -0.119 RESID 53 (V): H 7.997 7.997 8.073 -0.076 RESID 54 (K): N 123.522 123.522 121.301 2.221 RESID 54 (K): HA 4.260 4.260 4.086 0.174 RESID 54 (K): C 174.481 174.481 178.647 -4.166 RESID 54 (K): CA 56.347 56.347 59.581 -3.234 RESID 54 (K): CB 32.099 32.099 32.149 -0.050 RESID 54 (K): H 8.054 8.054 8.299 -0.245 RESID 55 (V): N 120.647 120.647 117.862 2.785 RESID 55 (V): HA 3.947 3.947 3.873 0.074 RESID 55 (V): C 174.955 174.955 177.734 -2.779 RESID 55 (V): CA 64.600 64.600 65.464 -0.864 RESID 55 (V): CB 31.877 31.877 30.953 0.924 RESID 55 (V): H 8.225 8.225 8.033 0.192 RESID 56 (S): N 117.785 117.785 116.485 1.300 RESID 56 (S): HA 4.390 4.390 4.187 0.203 RESID 56 (S): C 172.300 172.300 176.726 -4.426 RESID 56 (S): CA 60.000 60.000 62.252 -2.252 RESID 56 (S): CB 62.879 62.879 63.011 -0.132 RESID 56 (S): H 8.260 8.260 7.936 0.324 RESID 57 (L): N 123.318 123.318 122.096 1.222 RESID 57 (L): HA 4.090 4.090 4.190 -0.100 RESID 57 (L): C 175.932 175.932 178.856 -2.924 RESID 57 (L): CA 57.502 57.502 58.062 -0.560 RESID 57 (L): CB 41.721 41.721 41.114 0.607 RESID 57 (L): H 8.091 8.091 8.348 -0.257 RESID 58 (F): N 118.020 118.020 119.032 -1.012 RESID 58 (F): HA 4.330 4.330 3.972 0.358 RESID 58 (F): C 174.912 174.912 177.864 -2.952 RESID 58 (F): CA 60.600 60.600 61.881 -1.281 RESID 58 (F): CB 38.552 38.552 38.837 -0.285 RESID 58 (F): H 8.066 8.066 8.566 -0.500 RESID 59 (T): N 115.324 115.324 115.878 -0.554 RESID 59 (T): HA 4.310 4.310 3.936 0.374 RESID 59 (T): C 173.380 173.380 176.301 -2.921 RESID 59 (T): CA 66.313 66.313 67.561 -1.248 RESID 59 (T): CB 67.700 67.700 68.922 -1.222 RESID 59 (T): H 8.287 8.287 8.439 -0.152 RESID 60 (A): N 123.621 123.621 124.571 -0.950 RESID 60 (A): HA 4.280 4.280 4.072 0.208 RESID 60 (A): C 176.978 176.978 179.837 -2.859 RESID 60 (A): CA 55.100 55.100 55.111 -0.011 RESID 60 (A): CB 17.728 17.728 18.261 -0.533 RESID 60 (A): H 7.983 7.983 8.215 -0.232 RESID 61 (F): N 118.520 118.520 117.492 1.028 RESID 61 (F): HA 4.260 4.260 4.186 0.074 RESID 61 (F): C 175.369 175.369 177.440 -2.071 RESID 61 (F): CA 60.179 60.179 61.857 -1.678 RESID 61 (F): CB 38.706 38.706 39.241 -0.535 RESID 61 (F): H 8.007 8.007 8.867 -0.860 RESID 62 (F): N 122.314 122.314 120.671 1.643 RESID 62 (F): HA 4.000 4.000 4.152 -0.152 RESID 62 (F): C 174.697 174.697 177.346 -2.649 RESID 62 (F): CA 60.517 60.517 61.758 -1.240 RESID 62 (F): CB 38.770 38.770 38.951 -0.181 RESID 62 (F): H 8.546 8.546 7.612 0.934 RESID 63 (L): N 119.399 119.399 119.349 0.050 RESID 63 (L): HA 3.870 3.870 3.888 -0.018 RESID 63 (L): C 175.774 175.774 179.244 -3.470 RESID 63 (L): CA 56.925 56.925 57.858 -0.933 RESID 63 (L): CB 41.207 41.207 40.608 0.599 RESID 63 (L): H 8.396 8.396 8.787 -0.391 RESID 64 (A): N 120.221 120.221 121.530 -1.309 RESID 64 (A): HA 3.960 3.960 3.862 0.098 RESID 64 (A): C 177.267 177.267 179.461 -2.194 RESID 64 (A): CA 54.600 54.600 55.565 -0.965 RESID 64 (A): CB 17.784 17.784 17.941 -0.157 RESID 64 (A): H 8.025 8.025 8.161 -0.136 RESID 65 (T): N 113.648 113.648 115.688 -2.040 RESID 65 (T): HA 3.980 3.980 3.824 0.156 RESID 65 (T): CA 66.291 66.291 66.180 0.111 RESID 65 (T): CB 67.914 67.914 68.593 -0.679 RESID 65 (T): H 7.717 7.717 7.626 0.091 RESID 66 (I): N 120.291 120.291 120.697 -0.406 RESID 66 (I): HA 3.740 3.740 3.452 0.288 RESID 66 (I): C 174.951 174.951 178.430 -3.479 RESID 66 (I): CA 64.880 64.880 64.649 0.231 RESID 66 (I): CB 37.166 37.166 37.770 -0.604 RESID 66 (I): H 7.738 7.738 8.146 -0.408 RESID 67 (M): N 117.618 117.618 117.327 0.291 RESID 67 (M): HA 4.220 4.220 3.961 0.259 RESID 67 (M): C 175.142 175.142 177.750 -2.608 RESID 67 (M): CA 56.723 56.723 57.854 -1.131 RESID 67 (M): CB 31.951 31.951 32.959 -1.008 RESID 67 (M): H 7.823 7.823 8.099 -0.276 RESID 68 (G): N 107.110 107.110 105.759 1.351 RESID 68 (G): C 172.260 172.260 175.378 -3.118 RESID 68 (G): CA 45.800 45.800 45.709 0.091 RESID 68 (G): H 7.937 7.937 8.172 -0.235 RESID 69 (V): N 120.431 120.431 117.249 3.182 RESID 69 (V): HA 4.220 4.220 3.631 0.589 RESID 69 (V): CA 63.900 63.900 64.939 -1.039 RESID 69 (V): CB 31.506 31.506 32.028 -0.522 RESID 69 (V): H 7.697 7.697 8.343 -0.646 RESID 70 (R): N 121.420 121.420 115.801 5.619 RESID 70 (R): HA 3.810 3.810 4.411 -0.601 RESID 70 (R): CA 56.400 56.400 55.054 1.346 RESID 70 (R): CB 30.097 30.097 32.684 -2.587 RESID 70 (R): H 7.889 7.889 7.581 0.308 RESID 71 (F): N 119.949 119.949 122.393 -2.444 RESID 71 (F): HA 4.510 4.510 4.587 -0.077 RESID 71 (F): CA 58.600 58.600 58.545 0.055 RESID 71 (F): CB 39.145 39.145 39.006 0.139 RESID 71 (F): H 8.101 8.101 8.672 -0.571 RESID 72 (K): N 122.193 122.193 126.511 -4.318 RESID 72 (K): CA 56.800 56.800 54.893 1.907 RESID 72 (K): CB 32.322 32.322 35.274 -2.952 RESID 72 (K): H 8.090 8.090 8.070 0.020 RESID 73 (R): N 119.650 119.650 121.219 -1.569 RESID 73 (R): CA 56.089 56.089 58.298 -2.209 RESID 73 (R): CB 30.171 30.171 30.512 -0.341 RESID 73 (R): H 8.052 8.052 8.489 -0.437 RESID 74 (S): N 115.734 115.734 110.294 5.440 RESID 74 (S): CA 58.355 58.355 57.729 0.626 RESID 74 (S): CB 63.404 63.404 64.623 -1.219 RESID 74 (S): H 7.912 7.912 7.764 0.148 RESID 75 (K): N 122.370 122.370 127.347 -4.977 RESID 75 (K): CA 56.135 56.135 56.053 0.082 RESID 75 (K): CB 32.175 32.175 31.232 0.943 RESID 75 (K): H 8.067 8.067 8.565 -0.498 RESID 77 (I): N 119.592 119.592 118.784 0.808 RESID 77 (I): HA 3.810 3.810 4.124 -0.314 RESID 77 (I): CA 64.900 64.900 61.480 3.421 RESID 77 (I): CB 39.145 39.145 40.014 -0.869 RESID 77 (I): H 7.837 7.837 7.346 0.491 RESID 78 (M): N 121.645 121.645 119.773 1.872 RESID 78 (M): CA 52.982 52.982 59.736 -6.754 RESID 78 (M): CB 32.173 32.173 30.468 1.706 RESID 78 (M): H 7.950 7.950 8.341 -0.391 RESID 79 (P): HA 4.140 4.140 4.539 -0.399 RESID 79 (P): C 173.921 173.921 176.110 -2.189 RESID 79 (P): CA 62.800 62.800 62.441 0.359 RESID 79 (P): CB 31.136 31.136 29.386 1.750 RESID 80 (A): N 124.431 124.431 124.725 -0.294 RESID 80 (A): HA 4.400 4.400 3.989 0.411 RESID 80 (A): C 176.234 176.234 179.092 -2.858 RESID 80 (A): CA 53.300 53.300 55.746 -2.446 RESID 80 (A): CB 18.498 18.498 18.581 -0.083 RESID 80 (A): H 8.320 8.320 8.414 -0.094 RESID 81 (G): N 106.834 106.834 105.891 0.943 RESID 81 (G): C 172.398 172.398 175.605 -3.207 RESID 81 (G): CA 45.600 45.600 46.856 -1.256 RESID 81 (G): H 8.458 8.458 8.665 -0.207 RESID 82 (L): N 121.043 121.043 122.117 -1.074 RESID 82 (L): HA 4.200 4.200 4.005 0.195 RESID 82 (L): C 174.783 174.783 178.830 -4.047 RESID 82 (L): CA 56.300 56.300 57.720 -1.420 RESID 82 (L): CB 42.106 42.106 42.147 -0.041 RESID 82 (L): H 7.687 7.687 7.556 0.131 RESID 83 (V): N 114.737 114.737 119.186 -4.449 RESID 83 (V): HA 3.980 3.980 3.474 0.506 RESID 83 (V): C 173.634 173.634 177.681 -4.047 RESID 83 (V): CA 62.400 62.400 67.214 -4.814 RESID 83 (V): CB 31.585 31.585 31.392 0.193 RESID 83 (V): H 7.602 7.602 7.935 -0.333 RESID 84 (A): N 124.320 124.320 120.683 3.637 RESID 84 (A): HA 4.150 4.150 3.951 0.199 RESID 84 (A): C 175.746 175.746 179.897 -4.151 RESID 84 (A): CA 53.300 53.300 55.353 -2.053 RESID 84 (A): CB 18.241 18.241 17.936 0.305 RESID 84 (A): H 7.891 7.891 8.117 -0.226 RESID 85 (G): N 106.807 106.807 106.733 0.074 RESID 85 (G): C 171.752 171.752 175.874 -4.122 RESID 85 (G): CA 45.249 45.249 46.496 -1.247 RESID 85 (G): H 8.204 8.204 8.262 -0.058 RESID 86 (L): N 121.266 121.266 122.409 -1.143 RESID 86 (L): HA 4.380 4.380 4.152 0.228 RESID 86 (L): C 173.702 173.702 178.812 -5.110 RESID 86 (L): CA 55.000 55.000 57.444 -2.444 RESID 86 (L): CB 42.298 42.298 41.431 0.867 RESID 86 (L): H 7.718 7.718 8.040 -0.322 RESID 87 (S): N 115.658 115.658 115.095 0.563 RESID 87 (S): HA 4.370 4.370 4.217 0.153 RESID 87 (S): C 172.479 172.479 176.504 -4.025 RESID 87 (S): CA 57.200 57.200 62.118 -4.918 RESID 87 (S): CB 64.174 64.174 63.216 0.958 RESID 87 (S): H 7.659 7.659 8.420 -0.761 RESID 88 (L): N 123.720 123.720 122.218 1.502 RESID 88 (L): HA 4.600 4.600 3.921 0.679 RESID 88 (L): C 175.932 175.932 178.620 -2.688 RESID 88 (L): CA 57.600 57.600 58.413 -0.813 RESID 88 (L): CB 41.400 41.400 42.024 -0.624 RESID 88 (L): H 8.733 8.733 8.107 0.626 RESID 89 (M): N 116.684 116.684 118.944 -2.260 RESID 89 (M): HA 4.280 4.280 4.123 0.157 RESID 89 (M): C 175.789 175.789 178.031 -2.242 RESID 89 (M): CA 56.915 56.915 58.798 -1.883 RESID 89 (M): CB 31.007 31.007 32.744 -1.737 RESID 89 (M): H 8.342 8.342 8.346 -0.004 RESID 90 (M): N 119.182 119.182 119.431 -0.249 RESID 90 (M): HA 4.110 4.110 4.131 -0.021 RESID 90 (M): C 175.588 175.588 178.655 -3.067 RESID 90 (M): CA 57.951 57.951 58.861 -0.910 RESID 90 (M): CB 32.226 32.226 32.301 -0.075 RESID 90 (M): H 7.720 7.720 8.195 -0.475 RESID 91 (I): N 119.077 119.077 120.099 -1.022 RESID 91 (I): HA 4.110 4.110 3.920 0.190 RESID 91 (I): C 174.634 174.634 177.087 -2.453 RESID 91 (I): CA 64.100 64.100 64.056 0.044 RESID 91 (I): CB 37.143 37.143 38.399 -1.256 RESID 91 (I): H 7.662 7.662 8.258 -0.596 RESID 92 (L): N 119.646 119.646 120.324 -0.678 RESID 92 (L): HA 4.530 4.530 4.021 0.509 RESID 92 (L): C 175.430 175.430 178.478 -3.048 RESID 92 (L): CA 57.800 57.800 57.618 0.182 RESID 92 (L): CB 40.758 40.758 41.673 -0.915 RESID 92 (L): H 8.142 8.142 7.820 0.322 RESID 93 (R): N 116.394 116.394 118.662 -2.268 RESID 93 (R): HA 4.140 4.140 4.301 -0.161 RESID 93 (R): C 175.961 175.961 178.396 -2.435 RESID 93 (R): CA 59.100 59.100 58.745 0.355 RESID 93 (R): CB 29.404 29.404 30.940 -1.536 RESID 93 (R): H 7.893 7.893 8.140 -0.247 RESID 94 (L): N 119.114 119.114 121.122 -2.008 RESID 94 (L): HA 4.110 4.110 4.173 -0.063 RESID 94 (L): C 175.889 175.889 178.009 -2.120 RESID 94 (L): CA 57.300 57.300 57.484 -0.184 RESID 94 (L): CB 41.296 41.296 41.934 -0.638 RESID 94 (L): H 7.622 7.622 8.001 -0.379 RESID 95 (V): N 117.704 117.704 118.114 -0.410 RESID 95 (V): HA 3.530 3.530 3.794 -0.264 RESID 95 (V): C 175.042 175.042 177.411 -2.369 RESID 95 (V): CA 66.419 66.419 64.731 1.688 RESID 95 (V): CB 31.357 31.357 31.912 -0.555 RESID 95 (V): H 8.026 8.026 8.109 -0.083 RESID 96 (L): N 117.185 117.185 116.561 0.624 RESID 96 (L): HA 3.980 3.980 4.131 -0.151 RESID 96 (L): C 176.579 176.579 177.733 -1.154 RESID 96 (L): CA 56.800 56.800 56.576 0.224 RESID 96 (L): CB 40.951 40.951 42.186 -1.235 RESID 96 (L): H 7.893 7.893 7.593 0.300 RESID 97 (L): N 118.471 118.471 114.477 3.994 RESID 97 (L): HA 4.180 4.180 3.915 0.265 RESID 97 (L): C 175.802 175.802 176.400 -0.598 RESID 97 (L): CA 56.300 56.300 55.487 0.813 RESID 97 (L): CB 41.592 41.592 40.140 1.452 RESID 97 (L): H 7.545 7.545 7.413 0.132 RESID 98 (L): N 118.162 118.162 111.984 6.178 RESID 98 (L): HA 4.230 4.230 3.843 0.387 RESID 98 (L): C 174.174 174.174 177.797 -3.623 RESID 98 (L): CA 56.283 56.283 55.656 0.627 RESID 98 (L): CB 42.362 42.362 39.712 2.650 RESID 98 (L): H 7.688 7.688 8.150 -0.462 N HA C CA CB H RESID 3 (L): -0.685 ----- -2.487 2.413 -0.909 0.213 RESID 4 (I): -1.026 -0.105 -2.573 1.418 -1.201 0.141 RESID 5 (G): -0.404 ----- -1.529 0.726 ----- 0.169 RESID 6 (F): -1.020 0.207 -1.900 -1.695 0.286 -0.031 RESID 7 (G): 1.224 ----- -3.849 -0.558 ----- -0.004 RESID 8 (Y): -1.369 -0.006 -3.521 0.106 -0.331 0.280 RESID 9 (A): -0.769 0.016 -0.703 0.537 -0.269 -0.325 RESID 10 (A): -1.085 0.017 -3.278 -0.237 -0.829 -0.070 RESID 11 (L): 2.124 -0.087 -2.099 -0.214 0.139 -0.455 RESID 12 (V): -1.997 0.114 -1.984 -1.536 0.431 -0.190 RESID 13 (T): 1.807 0.619 -2.808 -0.506 -0.728 0.005 RESID 14 (F): -1.258 0.092 -2.534 -1.147 -0.270 0.187 RESID 15 (G): 1.713 ----- -4.018 -0.143 ----- -0.468 RESID 16 (S): -2.419 -0.014 ----- -1.670 -0.237 0.002 RESID 17 (I): -0.771 0.121 -4.159 -1.986 -0.120 -0.325 RESID 18 (F): -2.128 0.387 -3.523 -2.323 -0.119 -0.469 RESID 19 (G): 0.793 ----- -3.237 -0.432 ----- 0.151 RESID 20 (Y): -1.390 0.256 -2.415 0.074 0.286 0.371 RESID 21 (K): -1.286 0.369 -3.206 -1.722 -0.134 -0.345 RESID 22 (R): -5.285 ----- -2.343 -0.207 -0.346 -0.739 RESID 23 (R): 1.475 0.014 -2.518 -0.857 -0.180 0.021 RESID 24 (G): 2.357 ----- -2.621 -0.134 ----- 0.158 RESID 25 (G): 1.792 ----- -2.415 -0.188 ----- 0.272 RESID 26 (V): 2.418 0.001 0.228 0.275 -0.544 0.475 RESID 27 (P): ----- ----- 1.958 -0.960 ----- ----- RESID 28 (S): 3.628 -0.202 ----- 0.712 ----- -0.247 RESID 29 (L): 3.017 0.038 -2.470 -0.413 1.161 0.273 RESID 30 (I): -2.445 0.547 -0.950 0.254 0.033 -0.463 RESID 31 (A): 0.429 0.016 -2.791 0.445 0.063 0.788 RESID 32 (G): -3.465 ----- -1.736 -0.465 ----- -0.007 RESID 33 (L): 0.512 -0.143 -2.246 -1.272 -0.345 -0.222 RESID 34 (F): 0.240 0.124 -3.016 -2.560 -0.314 0.035 RESID 35 (V): -0.390 -0.070 -2.436 -2.603 0.486 -0.270 RESID 36 (G): 1.335 ----- -1.973 -0.987 ----- -0.136 RESID 37 (C): -1.271 0.170 -2.887 -0.844 32.569 0.196 RESID 38 (L): 1.124 0.023 -1.779 -2.057 0.896 -0.388 RESID 39 (A): -0.056 0.122 -1.654 -1.351 -0.076 -0.028 RESID 40 (G): -0.090 ----- -3.006 -1.124 ----- 0.123 RESID 41 (Y): -1.230 -0.295 -2.907 -1.836 -0.522 -0.561 RESID 42 (G): 2.847 ----- -2.864 0.921 ----- -0.008 RESID 43 (A): -3.145 0.091 -3.071 -1.258 0.055 -0.403 RESID 44 (Y): -0.387 0.109 -2.576 -1.597 -0.175 -0.304 RESID 45 (R): 2.051 -0.281 -1.392 0.114 -0.637 0.360 RESID 46 (V): -2.776 0.229 -1.897 -0.816 -0.070 0.134 RESID 47 (S): 1.762 0.287 -3.497 -2.356 -0.289 0.127 RESID 48 (N): 0.928 0.162 ----- -2.059 0.872 -0.497 RESID 49 (D): 0.944 -0.061 ----- -0.130 -1.521 -0.344 RESID 50 (K): 1.899 0.236 -1.708 -1.218 -0.845 -0.042 RESID 51 (R): 1.314 -0.005 -1.494 -0.579 -0.545 -0.176 RESID 52 (D): 1.639 -0.032 -3.637 -1.289 -1.364 -0.052 RESID 53 (V): 2.308 -0.248 -3.761 -0.917 -0.119 -0.076 RESID 54 (K): 2.221 0.174 -4.166 -3.234 -0.050 -0.245 RESID 55 (V): 2.785 0.074 -2.779 -0.864 0.924 0.192 RESID 56 (S): 1.300 0.203 -4.426 -2.252 -0.132 0.324 RESID 57 (L): 1.222 -0.100 -2.924 -0.560 0.607 -0.257 RESID 58 (F): -1.012 0.358 -2.952 -1.281 -0.285 -0.500 RESID 59 (T): -0.554 0.374 -2.921 -1.248 -1.222 -0.152 RESID 60 (A): -0.950 0.208 -2.859 -0.011 -0.533 -0.232 RESID 61 (F): 1.028 0.074 -2.071 -1.678 -0.535 -0.860 RESID 62 (F): 1.643 -0.152 -2.649 -1.240 -0.181 0.934 RESID 63 (L): 0.050 -0.018 -3.470 -0.933 0.599 -0.391 RESID 64 (A): -1.309 0.098 -2.194 -0.965 -0.157 -0.136 RESID 65 (T): -2.040 0.156 ----- 0.111 -0.679 0.091 RESID 66 (I): -0.406 0.288 -3.479 0.231 -0.604 -0.408 RESID 67 (M): 0.291 0.259 -2.608 -1.131 -1.008 -0.276 RESID 68 (G): 1.351 ----- -3.118 0.091 ----- -0.235 RESID 69 (V): 3.182 0.589 ----- -1.039 -0.522 -0.646 RESID 70 (R): 5.619 -0.601 ----- 1.346 -2.587 0.308 RESID 71 (F): -2.444 -0.077 ----- 0.055 0.139 -0.571 RESID 72 (K): -4.318 ----- ----- 1.907 -2.952 0.020 RESID 73 (R): -1.569 ----- ----- -2.209 -0.341 -0.437 RESID 74 (S): 5.440 ----- ----- 0.626 -1.219 0.148 RESID 75 (K): -4.977 ----- ----- 0.082 0.943 -0.498 RESID 77 (I): 0.808 -0.314 ----- 3.421 -0.869 0.491 RESID 78 (M): 1.872 ----- ----- -6.754 1.706 -0.391 RESID 79 (P): ----- -0.399 -2.189 0.359 1.750 ----- RESID 80 (A): -0.294 0.411 -2.858 -2.446 -0.083 -0.094 RESID 81 (G): 0.943 ----- -3.207 -1.256 ----- -0.207 RESID 82 (L): -1.074 0.195 -4.047 -1.420 -0.041 0.131 RESID 83 (V): -4.449 0.506 -4.047 -4.814 0.193 -0.333 RESID 84 (A): 3.637 0.199 -4.151 -2.053 0.305 -0.226 RESID 85 (G): 0.074 ----- -4.122 -1.247 ----- -0.058 RESID 86 (L): -1.143 0.228 -5.110 -2.444 0.867 -0.322 RESID 87 (S): 0.563 0.153 -4.025 -4.918 0.958 -0.761 RESID 88 (L): 1.502 0.679 -2.688 -0.813 -0.624 0.626 RESID 89 (M): -2.260 0.157 -2.242 -1.883 -1.737 -0.004 RESID 90 (M): -0.249 -0.021 -3.067 -0.910 -0.075 -0.475 RESID 91 (I): -1.022 0.190 -2.453 0.044 -1.256 -0.596 RESID 92 (L): -0.678 0.509 -3.048 0.182 -0.915 0.322 RESID 93 (R): -2.268 -0.161 -2.435 0.355 -1.536 -0.247 RESID 94 (L): -2.008 -0.063 -2.120 -0.184 -0.638 -0.379 RESID 95 (V): -0.410 -0.264 -2.369 1.688 -0.555 -0.083 RESID 96 (L): 0.624 -0.151 -1.154 0.224 -1.235 0.300 RESID 97 (L): 3.994 0.265 -0.598 0.813 1.452 0.132 RESID 98 (L): 6.178 0.387 -3.623 0.627 2.650 -0.462 DATA CS_STAT_INFO N RMS: 2.179 ppm Count: 94 Average Difference: -0.147 +/- 2.186 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 100 Average Difference: -0.102 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 2.864 ppm Count: 81 Average Difference: 2.660 +/- 1.069 ppm DATA CS_STAT_INFO CA RMS: 1.638 ppm Count: 96 Average Difference: 0.755 +/- 1.461 ppm DATA CS_STAT_INFO CB RMS: 3.744 ppm Count: 81 Average Difference: -0.145 +/- 3.765 ppm DATA CS_STAT_INFO HN RMS: 0.354 ppm Count: 94 Average Difference: 0.107 +/- 0.340 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 121.047 -0.511 RESID 2 (D): CA 55.918 55.918 55.481 0.437 RESID 2 (D): CB 37.959 37.959 41.560 -3.601 RESID 2 (D): H 7.863 7.863 8.397 -0.534 RESID 3 (L): N 121.414 121.414 120.783 0.631 RESID 3 (L): C 176.162 176.162 178.921 -2.759 RESID 3 (L): CA 57.600 57.600 55.232 2.368 RESID 3 (L): CB 41.657 41.657 42.435 -0.778 RESID 3 (L): H 8.285 8.285 7.620 0.665 RESID 4 (I): N 118.854 118.854 118.940 -0.086 RESID 4 (I): HA 3.740 3.740 3.850 -0.110 RESID 4 (I): C 175.228 175.228 177.467 -2.239 RESID 4 (I): CA 64.500 64.500 63.599 0.901 RESID 4 (I): CB 37.102 37.102 37.911 -0.809 RESID 4 (I): H 8.031 8.031 7.953 0.078 RESID 5 (G): N 107.478 107.478 106.570 0.908 RESID 5 (G): C 174.424 174.424 176.045 -1.621 RESID 5 (G): CA 47.059 47.059 46.740 0.319 RESID 5 (G): H 8.148 8.148 8.225 -0.077 RESID 6 (F): N 122.774 122.774 124.209 -1.435 RESID 6 (F): HA 4.480 4.480 4.419 0.061 RESID 6 (F): C 175.113 175.113 177.302 -2.189 RESID 6 (F): CA 60.017 60.017 61.531 -1.514 RESID 6 (F): CB 38.774 38.774 39.132 -0.358 RESID 6 (F): H 8.194 8.194 8.580 -0.386 RESID 7 (G): N 107.938 107.938 107.299 0.639 RESID 7 (G): C 171.838 171.838 175.506 -3.668 RESID 7 (G): CA 47.100 47.100 47.714 -0.614 RESID 7 (G): H 8.697 8.697 8.356 0.341 RESID 8 (Y): N 121.785 121.785 122.795 -1.010 RESID 8 (Y): HA 4.150 4.150 4.107 0.043 RESID 8 (Y): C 174.180 174.180 177.470 -3.290 RESID 8 (Y): CA 61.300 61.300 61.484 -0.185 RESID 8 (Y): CB 37.959 37.959 38.196 -0.237 RESID 8 (Y): H 8.710 8.710 8.201 0.509 RESID 9 (A): N 120.233 120.233 120.367 -0.134 RESID 9 (A): HA 3.950 3.950 4.015 -0.065 RESID 9 (A): C 178.059 178.059 179.259 -1.200 RESID 9 (A): CA 54.872 54.872 54.509 0.363 RESID 9 (A): CB 17.562 17.562 17.363 0.199 RESID 9 (A): H 7.843 7.843 8.029 -0.186 RESID 10 (A): N 121.797 121.797 122.890 -1.093 RESID 10 (A): HA 3.950 3.950 4.002 -0.052 RESID 10 (A): C 176.191 176.191 179.389 -3.198 RESID 10 (A): CA 54.600 54.600 54.957 -0.357 RESID 10 (A): CB 17.562 17.562 18.320 -0.758 RESID 10 (A): H 8.212 8.212 8.024 0.188 RESID 11 (L): N 119.442 119.442 117.652 1.790 RESID 11 (L): HA 3.937 3.937 3.976 -0.039 RESID 11 (L): C 176.694 176.694 178.915 -2.221 RESID 11 (L): CA 57.800 57.800 57.839 -0.039 RESID 11 (L): CB 41.222 41.222 40.981 0.241 RESID 11 (L): H 8.065 8.065 7.895 0.170 RESID 12 (V): N 118.323 118.323 120.349 -2.026 RESID 12 (V): HA 3.640 3.640 3.603 0.037 RESID 12 (V): C 176.536 176.536 178.587 -2.051 RESID 12 (V): CA 65.400 65.400 65.984 -0.584 RESID 12 (V): CB 31.135 31.135 30.365 0.770 RESID 12 (V): H 8.051 8.051 8.307 -0.256 RESID 13 (T): N 118.298 118.298 117.129 1.169 RESID 13 (T): HA 4.660 4.660 4.007 0.653 RESID 13 (T): C 173.734 173.734 176.501 -2.767 RESID 13 (T): CA 66.300 66.300 67.238 -0.938 RESID 13 (T): CB 67.775 67.775 68.713 -0.938 RESID 13 (T): H 7.944 7.944 8.056 -0.112 RESID 14 (F): N 121.328 121.328 122.382 -1.054 RESID 14 (F): HA 4.340 4.340 4.211 0.129 RESID 14 (F): C 174.783 174.783 177.334 -2.551 RESID 14 (F): CA 60.500 60.500 61.823 -1.323 RESID 14 (F): CB 38.626 38.626 38.977 -0.351 RESID 14 (F): H 8.567 8.567 8.419 0.148 RESID 15 (G): N 106.871 106.871 105.029 1.842 RESID 15 (G): C 172.858 172.858 176.730 -3.872 RESID 15 (G): CA 46.900 46.900 47.257 -0.357 RESID 15 (G): H 8.475 8.475 8.985 -0.510 RESID 16 (S): N 116.214 116.214 117.905 -1.691 RESID 16 (S): HA 4.280 4.280 4.292 -0.012 RESID 16 (S): CA 60.300 60.300 61.277 -0.977 RESID 16 (S): CB 62.879 62.879 63.178 -0.299 RESID 16 (S): H 7.963 7.963 7.989 -0.026 RESID 17 (I): N 121.024 121.024 121.602 -0.578 RESID 17 (I): HA 3.946 3.946 3.665 0.281 RESID 17 (I): C 173.935 173.935 178.171 -4.236 RESID 17 (I): CA 63.100 63.100 64.528 -1.428 RESID 17 (I): CB 38.107 38.107 38.138 -0.031 RESID 17 (I): H 7.676 7.676 7.859 -0.183 RESID 18 (F): N 117.142 117.142 119.224 -2.082 RESID 18 (F): HA 4.430 4.430 3.907 0.523 RESID 18 (F): C 173.504 173.504 176.308 -2.804 RESID 18 (F): CA 58.500 58.500 60.659 -2.159 RESID 18 (F): CB 38.774 38.774 39.289 -0.515 RESID 18 (F): H 7.703 7.703 8.091 -0.388 RESID 19 (G): N 107.303 107.303 105.686 1.617 RESID 19 (G): C 171.593 171.593 173.571 -1.978 RESID 19 (G): CA 45.600 45.600 45.252 0.348 RESID 19 (G): H 7.722 7.722 7.809 -0.087 RESID 20 (Y): N 119.862 119.862 111.585 8.277 RESID 20 (Y): HA 4.392 4.392 4.410 -0.018 RESID 20 (Y): C 173.174 173.174 174.657 -1.483 RESID 20 (Y): CA 58.500 58.500 56.703 1.797 RESID 20 (Y): CB 38.404 38.404 36.842 1.562 RESID 20 (Y): H 7.880 7.880 8.287 -0.407 RESID 21 (K): N 122.335 122.335 124.014 -1.679 RESID 21 (K): HA 4.390 4.390 3.828 0.562 RESID 21 (K): C 173.547 173.547 176.698 -3.151 RESID 21 (K): CA 55.800 55.800 57.020 -1.220 RESID 21 (K): CB 32.396 32.396 32.761 -0.365 RESID 21 (K): H 7.934 7.934 8.223 -0.289 RESID 22 (R): N 120.612 120.612 122.019 -1.407 RESID 22 (R): C 173.547 173.547 175.413 -1.866 RESID 22 (R): CA 55.834 55.834 55.977 -0.143 RESID 22 (R): CB 30.101 30.101 30.616 -0.515 RESID 22 (R): H 7.905 7.905 8.330 -0.425 RESID 23 (R): N 121.748 121.748 122.780 -1.032 RESID 23 (R): HA 4.310 4.310 4.307 0.003 RESID 23 (R): C 173.863 173.863 176.514 -2.651 RESID 23 (R): CA 55.800 55.800 56.671 -0.871 RESID 23 (R): CB 30.245 30.245 30.773 -0.528 RESID 23 (R): H 8.175 8.175 8.370 -0.195 RESID 24 (G): N 109.528 109.528 106.093 3.435 RESID 24 (G): C 171.752 171.752 174.031 -2.279 RESID 24 (G): CA 44.900 44.900 44.340 0.560 RESID 24 (G): H 8.264 8.264 8.098 0.166 RESID 25 (G): N 108.563 108.563 107.081 1.482 RESID 25 (G): C 171.701 171.701 174.976 -3.275 RESID 25 (G): CA 44.600 44.600 44.708 -0.108 RESID 25 (G): H 8.208 8.208 8.274 -0.066 RESID 26 (V): N 121.164 121.164 122.158 -0.994 RESID 26 (V): HA 4.010 4.010 3.905 0.105 RESID 26 (V): C 175.888 175.888 176.084 -0.196 RESID 26 (V): CA 63.900 63.900 65.178 -1.278 RESID 26 (V): CB 30.690 30.690 31.481 -0.791 RESID 26 (V): H 8.485 8.485 8.239 0.246 RESID 27 (P): C 177.660 177.660 175.872 1.788 RESID 27 (P): CA 61.847 61.847 63.568 -1.721 RESID 28 (S): N 116.023 116.023 115.729 0.294 RESID 28 (S): HA 4.280 4.280 4.887 -0.607 RESID 28 (S): CA 61.100 61.100 59.040 2.060 RESID 28 (S): H 7.948 7.948 8.372 -0.424 RESID 29 (L): N 124.029 124.029 121.669 2.360 RESID 29 (L): HA 4.170 4.170 4.041 0.129 RESID 29 (L): C 176.132 176.132 178.459 -2.327 RESID 29 (L): CA 57.500 57.500 58.351 -0.851 RESID 29 (L): CB 42.038 42.038 40.772 1.266 RESID 29 (L): H 8.201 8.201 7.386 0.815 RESID 30 (I): N 117.098 117.098 119.112 -2.014 RESID 30 (I): HA 4.370 4.370 3.719 0.651 RESID 30 (I): C 176.478 176.478 177.682 -1.204 RESID 30 (I): CA 63.079 63.079 63.905 -0.826 RESID 30 (I): CB 36.973 36.973 36.789 0.184 RESID 30 (I): H 7.662 7.662 8.214 -0.552 RESID 31 (A): N 122.447 122.447 121.325 1.122 RESID 31 (A): HA 4.034 4.034 4.098 -0.064 RESID 31 (A): C 177.067 177.067 179.661 -2.594 RESID 31 (A): CA 55.962 55.962 55.451 0.511 RESID 31 (A): CB 17.856 17.856 18.117 -0.261 RESID 31 (A): H 8.096 8.096 7.832 0.264 RESID 32 (G): N 104.056 104.056 107.516 -3.460 RESID 32 (G): C 174.251 174.251 175.939 -1.688 RESID 32 (G): CA 46.500 46.500 46.934 -0.434 RESID 32 (G): H 8.123 8.123 8.097 0.026 RESID 33 (L): N 123.250 123.250 122.879 0.371 RESID 33 (L): HA 3.857 3.857 3.923 -0.066 RESID 33 (L): C 176.033 176.033 178.430 -2.397 RESID 33 (L): CA 56.668 56.668 58.222 -1.554 RESID 33 (L): CB 41.721 41.721 42.008 -0.287 RESID 33 (L): H 7.914 7.914 8.393 -0.479 RESID 34 (F): N 119.757 119.757 118.815 0.942 RESID 34 (F): HA 4.200 4.200 4.018 0.182 RESID 34 (F): C 174.374 174.374 177.788 -3.414 RESID 34 (F): CA 59.876 59.876 62.090 -2.214 RESID 34 (F): CB 38.834 38.834 38.753 0.081 RESID 34 (F): H 8.287 8.287 8.196 0.091 RESID 35 (V): N 117.791 117.791 118.286 -0.495 RESID 35 (V): HA 3.610 3.610 3.684 -0.074 RESID 35 (V): C 176.205 176.205 178.625 -2.420 RESID 35 (V): CA 64.559 64.559 66.954 -2.395 RESID 35 (V): CB 31.432 31.432 30.832 0.600 RESID 35 (V): H 8.235 8.235 8.532 -0.297 RESID 36 (G): N 108.551 108.551 107.126 1.425 RESID 36 (G): C 173.749 173.749 175.902 -2.153 RESID 36 (G): CA 46.083 46.083 47.285 -1.202 RESID 36 (G): H 8.178 8.178 8.455 -0.277 RESID 37 (C): N 121.173 121.173 122.289 -1.116 RESID 37 (C): HA 4.180 4.180 3.950 0.230 RESID 37 (C): C 173.710 173.710 176.865 -3.155 RESID 37 (C): CA 63.000 63.000 64.094 -1.094 RESID 37 (C): CB 60.283 60.283 27.400 32.883 RESID 37 (C): H 8.253 8.253 8.126 0.127 RESID 38 (L): N 120.283 120.283 119.246 1.037 RESID 38 (L): HA 4.060 4.060 4.005 0.055 RESID 38 (L): C 176.679 176.679 178.894 -2.215 RESID 38 (L): CA 56.027 56.027 57.691 -1.665 RESID 38 (L): CB 41.464 41.464 41.095 0.369 RESID 38 (L): H 7.965 7.965 8.284 -0.319 RESID 39 (A): N 122.249 122.249 122.628 -0.379 RESID 39 (A): HA 4.142 4.142 4.060 0.082 RESID 39 (A): C 177.915 177.915 179.942 -2.027 RESID 39 (A): CA 53.717 53.717 55.081 -1.364 RESID 39 (A): CB 17.985 17.985 18.204 -0.219 RESID 39 (A): H 8.066 8.066 8.304 -0.238 RESID 40 (G): N 107.377 107.377 107.307 0.070 RESID 40 (G): C 172.527 172.527 175.469 -2.942 RESID 40 (G): CA 45.450 45.450 46.597 -1.147 RESID 40 (G): H 8.172 8.172 8.401 -0.229 RESID 41 (Y): N 122.409 122.409 123.771 -1.362 RESID 41 (Y): HA 3.799 3.799 4.022 -0.223 RESID 41 (Y): C 174.208 174.208 178.240 -4.032 RESID 41 (Y): CA 59.245 59.245 60.962 -1.717 RESID 41 (Y): CB 37.936 37.936 38.477 -0.541 RESID 41 (Y): H 7.800 7.800 8.373 -0.573 RESID 42 (G): N 106.935 106.935 104.811 2.124 RESID 42 (G): C 172.642 172.642 175.978 -3.336 RESID 42 (G): CA 46.265 46.265 45.648 0.617 RESID 42 (G): H 8.199 8.199 8.521 -0.322 RESID 43 (A): N 123.018 123.018 124.559 -1.541 RESID 43 (A): HA 4.150 4.150 4.016 0.134 RESID 43 (A): C 176.398 176.398 177.976 -1.578 RESID 43 (A): CA 52.883 52.883 53.977 -1.094 RESID 43 (A): CB 18.241 18.241 18.358 -0.117 RESID 43 (A): H 7.758 7.758 8.128 -0.370 RESID 44 (Y): N 119.664 119.664 117.831 1.833 RESID 44 (Y): HA 4.318 4.318 4.313 0.005 RESID 44 (Y): C 174.180 174.180 177.493 -3.313 RESID 44 (Y): CA 58.593 58.593 59.808 -1.215 RESID 44 (Y): CB 38.192 38.192 39.030 -0.838 RESID 44 (Y): H 7.920 7.920 8.112 -0.192 RESID 45 (R): N 119.516 119.516 120.020 -0.504 RESID 45 (R): HA 3.930 3.930 4.049 -0.119 RESID 45 (R): C 174.423 174.423 176.681 -2.258 RESID 45 (R): CA 56.027 56.027 57.731 -1.704 RESID 45 (R): CB 30.173 30.173 29.710 0.463 RESID 45 (R): H 7.956 7.956 7.638 0.318 RESID 46 (V): N 116.437 116.437 119.271 -2.834 RESID 46 (V): HA 4.060 4.060 3.780 0.280 RESID 46 (V): C 173.806 173.806 177.175 -3.369 RESID 46 (V): CA 62.300 62.300 64.852 -2.552 RESID 46 (V): CB 31.521 31.521 31.138 0.383 RESID 46 (V): H 7.489 7.489 7.281 0.208 RESID 47 (S): N 117.185 117.185 114.299 2.886 RESID 47 (S): HA 4.401 4.401 4.293 0.108 RESID 47 (S): C 172.074 172.074 174.386 -2.312 RESID 47 (S): CA 58.133 58.133 59.248 -1.115 RESID 47 (S): CB 63.468 63.468 62.609 0.859 RESID 47 (S): H 7.728 7.728 7.496 0.232 RESID 48 (N): N 121.049 121.049 118.756 2.293 RESID 48 (N): HA 4.590 4.590 4.717 -0.127 RESID 48 (N): CA 53.600 53.600 54.091 -0.491 RESID 48 (N): CB 38.641 38.641 39.445 -0.804 RESID 48 (N): H 8.228 8.228 8.012 0.215 RESID 49 (D): N 120.276 120.276 120.212 0.064 RESID 49 (D): HA 4.530 4.530 4.535 -0.005 RESID 49 (D): CA 54.202 54.202 54.761 -0.559 RESID 49 (D): CB 40.374 40.374 41.597 -1.223 RESID 49 (D): H 8.192 8.192 8.270 -0.078 RESID 50 (K): N 120.660 120.660 116.711 3.949 RESID 50 (K): HA 4.200 4.200 3.925 0.275 RESID 50 (K): C 173.474 173.474 175.312 -1.838 RESID 50 (K): CA 56.300 56.300 57.018 -0.718 RESID 50 (K): CB 32.034 32.034 30.930 1.104 RESID 50 (K): H 8.003 8.003 7.524 0.479 RESID 51 (R): N 121.278 121.278 117.868 3.410 RESID 51 (R): HA 4.200 4.200 4.163 0.037 RESID 51 (R): C 173.303 173.303 174.493 -1.190 RESID 51 (R): CA 56.283 56.283 56.796 -0.513 RESID 51 (R): CB 30.238 30.238 31.167 -0.929 RESID 51 (R): H 8.091 8.091 7.846 0.245 RESID 52 (D): N 121.185 121.185 117.543 3.642 RESID 52 (D): HA 4.615 4.615 4.764 -0.149 RESID 52 (D): C 173.777 173.777 176.620 -2.843 RESID 52 (D): CA 53.979 53.979 55.431 -1.452 RESID 52 (D): CB 40.245 40.245 41.531 -1.286 RESID 52 (D): H 8.261 8.261 8.508 -0.247 RESID 53 (V): N 121.902 121.902 119.190 2.712 RESID 53 (V): HA 3.950 3.950 4.295 -0.345 RESID 53 (V): C 173.279 173.279 176.804 -3.525 RESID 53 (V): CA 63.176 63.176 63.133 0.043 RESID 53 (V): CB 32.099 32.099 32.495 -0.396 RESID 53 (V): H 7.997 7.997 8.249 -0.252 RESID 54 (K): N 123.522 123.522 121.850 1.672 RESID 54 (K): HA 4.260 4.260 4.181 0.079 RESID 54 (K): C 174.481 174.481 178.637 -4.156 RESID 54 (K): CA 56.347 56.347 59.861 -3.514 RESID 54 (K): CB 32.099 32.099 31.778 0.321 RESID 54 (K): H 8.054 8.054 8.286 -0.232 RESID 55 (V): N 120.647 120.647 117.713 2.934 RESID 55 (V): HA 3.947 3.947 3.855 0.092 RESID 55 (V): C 174.955 174.955 177.497 -2.542 RESID 55 (V): CA 64.600 64.600 65.520 -0.920 RESID 55 (V): CB 31.877 31.877 31.064 0.814 RESID 55 (V): H 8.225 8.225 8.154 0.071 RESID 56 (S): N 117.785 117.785 116.100 1.685 RESID 56 (S): HA 4.390 4.390 4.267 0.123 RESID 56 (S): C 172.300 172.300 176.821 -4.521 RESID 56 (S): CA 60.000 60.000 62.388 -2.388 RESID 56 (S): CB 62.879 62.879 62.952 -0.073 RESID 56 (S): H 8.260 8.260 7.428 0.832 RESID 57 (L): N 123.318 123.318 123.048 0.270 RESID 57 (L): HA 4.090 4.090 4.138 -0.048 RESID 57 (L): C 175.932 175.932 178.648 -2.716 RESID 57 (L): CA 57.502 57.502 58.545 -1.043 RESID 57 (L): CB 41.721 41.721 42.116 -0.395 RESID 57 (L): H 8.091 8.091 8.245 -0.154 RESID 58 (F): N 118.020 118.020 117.151 0.869 RESID 58 (F): HA 4.330 4.330 4.141 0.189 RESID 58 (F): C 174.912 174.912 178.424 -3.512 RESID 58 (F): CA 60.600 60.600 62.199 -1.599 RESID 58 (F): CB 38.552 38.552 38.471 0.081 RESID 58 (F): H 8.066 8.066 9.034 -0.968 RESID 59 (T): N 115.324 115.324 116.383 -1.059 RESID 59 (T): HA 4.310 4.310 4.106 0.204 RESID 59 (T): C 173.380 173.380 176.328 -2.948 RESID 59 (T): CA 66.313 66.313 67.452 -1.139 RESID 59 (T): CB 67.700 67.700 68.910 -1.210 RESID 59 (T): H 8.287 8.287 8.147 0.140 RESID 60 (A): N 123.621 123.621 124.782 -1.161 RESID 60 (A): HA 4.280 4.280 4.158 0.122 RESID 60 (A): C 176.978 176.978 180.034 -3.056 RESID 60 (A): CA 55.100 55.100 55.341 -0.241 RESID 60 (A): CB 17.728 17.728 18.217 -0.489 RESID 60 (A): H 7.983 7.983 8.247 -0.264 RESID 61 (F): N 118.520 118.520 117.590 0.930 RESID 61 (F): HA 4.260 4.260 4.203 0.057 RESID 61 (F): C 175.369 175.369 177.531 -2.162 RESID 61 (F): CA 60.179 60.179 61.997 -1.818 RESID 61 (F): CB 38.706 38.706 39.011 -0.305 RESID 61 (F): H 8.007 8.007 8.891 -0.884 RESID 62 (F): N 122.314 122.314 121.214 1.100 RESID 62 (F): HA 4.000 4.000 4.235 -0.235 RESID 62 (F): C 174.697 174.697 176.782 -2.085 RESID 62 (F): CA 60.517 60.517 62.163 -1.646 RESID 62 (F): CB 38.770 38.770 39.334 -0.564 RESID 62 (F): H 8.546 8.546 8.251 0.295 RESID 63 (L): N 119.399 119.399 120.143 -0.744 RESID 63 (L): HA 3.870 3.870 3.627 0.243 RESID 63 (L): C 175.774 175.774 178.716 -2.942 RESID 63 (L): CA 56.925 56.925 57.784 -0.859 RESID 63 (L): CB 41.207 41.207 41.174 0.033 RESID 63 (L): H 8.396 8.396 8.876 -0.480 RESID 64 (A): N 120.221 120.221 121.297 -1.076 RESID 64 (A): HA 3.960 3.960 3.862 0.098 RESID 64 (A): C 177.267 177.267 179.044 -1.777 RESID 64 (A): CA 54.600 54.600 55.338 -0.738 RESID 64 (A): CB 17.784 17.784 17.818 -0.034 RESID 64 (A): H 8.025 8.025 8.004 0.021 RESID 65 (T): N 113.648 113.648 115.840 -2.192 RESID 65 (T): HA 3.980 3.980 3.740 0.240 RESID 65 (T): CA 66.291 66.291 66.506 -0.215 RESID 65 (T): CB 67.914 67.914 68.814 -0.900 RESID 65 (T): H 7.717 7.717 7.537 0.180 RESID 66 (I): N 120.291 120.291 120.228 0.063 RESID 66 (I): HA 3.740 3.740 3.464 0.276 RESID 66 (I): C 174.951 174.951 178.279 -3.328 RESID 66 (I): CA 64.880 64.880 63.497 1.383 RESID 66 (I): CB 37.166 37.166 36.761 0.405 RESID 66 (I): H 7.738 7.738 8.152 -0.414 RESID 67 (M): N 117.618 117.618 117.208 0.410 RESID 67 (M): HA 4.220 4.220 3.919 0.301 RESID 67 (M): C 175.142 175.142 178.331 -3.189 RESID 67 (M): CA 56.723 56.723 58.323 -1.600 RESID 67 (M): CB 31.951 31.951 33.137 -1.186 RESID 67 (M): H 7.823 7.823 8.254 -0.431 RESID 68 (G): N 107.110 107.110 104.973 2.137 RESID 68 (G): C 172.260 172.260 175.835 -3.575 RESID 68 (G): CA 45.800 45.800 46.171 -0.371 RESID 68 (G): H 7.937 7.937 8.313 -0.376 RESID 69 (V): N 120.431 120.431 118.304 2.127 RESID 69 (V): HA 4.220 4.220 3.767 0.453 RESID 69 (V): CA 63.900 63.900 64.911 -1.011 RESID 69 (V): CB 31.506 31.506 31.784 -0.278 RESID 69 (V): H 7.697 7.697 8.358 -0.661 RESID 70 (R): N 121.420 121.420 118.443 2.977 RESID 70 (R): HA 3.810 3.810 4.471 -0.661 RESID 70 (R): CA 56.400 56.400 55.770 0.630 RESID 70 (R): CB 30.097 30.097 30.836 -0.739 RESID 70 (R): H 7.889 7.889 7.691 0.198 RESID 71 (F): N 119.949 119.949 128.161 -8.212 RESID 71 (F): HA 4.510 4.510 4.571 -0.061 RESID 71 (F): CA 58.600 58.600 58.084 0.516 RESID 71 (F): CB 39.145 39.145 38.356 0.789 RESID 71 (F): H 8.101 8.101 8.895 -0.794 RESID 72 (K): N 122.193 122.193 123.953 -1.760 RESID 72 (K): CA 56.800 56.800 56.233 0.567 RESID 72 (K): CB 32.322 32.322 33.800 -1.478 RESID 72 (K): H 8.090 8.090 8.039 0.051 RESID 73 (R): N 119.650 119.650 120.239 -0.589 RESID 73 (R): CA 56.089 56.089 56.309 -0.220 RESID 73 (R): CB 30.171 30.171 30.788 -0.617 RESID 73 (R): H 8.052 8.052 8.064 -0.012 RESID 74 (S): N 115.734 115.734 118.898 -3.164 RESID 74 (S): CA 58.355 58.355 57.510 0.845 RESID 74 (S): CB 63.404 63.404 64.504 -1.100 RESID 74 (S): H 7.912 7.912 8.460 -0.548 RESID 75 (K): N 122.370 122.370 122.110 0.260 RESID 75 (K): CA 56.135 56.135 55.286 0.849 RESID 75 (K): CB 32.175 32.175 31.691 0.484 RESID 75 (K): H 8.067 8.067 8.628 -0.561 RESID 77 (I): N 119.592 119.592 117.857 1.735 RESID 77 (I): HA 3.810 3.810 4.013 -0.203 RESID 77 (I): CA 64.900 64.900 63.064 1.836 RESID 77 (I): CB 39.145 39.145 39.033 0.112 RESID 77 (I): H 7.837 7.837 7.649 0.188 RESID 78 (M): N 121.645 121.645 118.563 3.082 RESID 78 (M): CA 52.982 52.982 59.858 -6.876 RESID 78 (M): CB 32.173 32.173 30.799 1.374 RESID 78 (M): H 7.950 7.950 8.402 -0.452 RESID 79 (P): HA 4.140 4.140 4.414 -0.274 RESID 79 (P): C 173.921 173.921 177.595 -3.674 RESID 79 (P): CA 62.800 62.800 63.186 -0.386 RESID 79 (P): CB 31.136 31.136 32.057 -0.921 RESID 80 (A): N 124.431 124.431 118.855 5.576 RESID 80 (A): HA 4.400 4.400 4.067 0.333 RESID 80 (A): C 176.234 176.234 179.666 -3.432 RESID 80 (A): CA 53.300 53.300 54.348 -1.048 RESID 80 (A): CB 18.498 18.498 17.271 1.227 RESID 80 (A): H 8.320 8.320 8.561 -0.241 RESID 81 (G): N 106.834 106.834 107.439 -0.605 RESID 81 (G): C 172.398 172.398 175.660 -3.262 RESID 81 (G): CA 45.600 45.600 47.248 -1.648 RESID 81 (G): H 8.458 8.458 8.135 0.323 RESID 82 (L): N 121.043 121.043 121.168 -0.125 RESID 82 (L): HA 4.200 4.200 4.110 0.090 RESID 82 (L): C 174.783 174.783 178.506 -3.723 RESID 82 (L): CA 56.300 56.300 57.979 -1.679 RESID 82 (L): CB 42.106 42.106 41.651 0.455 RESID 82 (L): H 7.687 7.687 8.011 -0.324 RESID 83 (V): N 114.737 114.737 120.090 -5.353 RESID 83 (V): HA 3.980 3.980 3.589 0.391 RESID 83 (V): C 173.634 173.634 177.765 -4.131 RESID 83 (V): CA 62.400 62.400 67.098 -4.698 RESID 83 (V): CB 31.585 31.585 31.392 0.193 RESID 83 (V): H 7.602 7.602 7.872 -0.270 RESID 84 (A): N 124.320 124.320 120.569 3.751 RESID 84 (A): HA 4.150 4.150 4.071 0.079 RESID 84 (A): C 175.746 175.746 179.866 -4.120 RESID 84 (A): CA 53.300 53.300 55.398 -2.098 RESID 84 (A): CB 18.241 18.241 17.996 0.245 RESID 84 (A): H 7.891 7.891 8.593 -0.702 RESID 85 (G): N 106.807 106.807 107.501 -0.694 RESID 85 (G): C 171.752 171.752 175.918 -4.166 RESID 85 (G): CA 45.249 45.249 46.595 -1.346 RESID 85 (G): H 8.204 8.204 8.311 -0.107 RESID 86 (L): N 121.266 121.266 121.457 -0.191 RESID 86 (L): HA 4.380 4.380 4.048 0.332 RESID 86 (L): C 173.702 173.702 178.996 -5.294 RESID 86 (L): CA 55.000 55.000 57.923 -2.923 RESID 86 (L): CB 42.298 42.298 41.298 1.000 RESID 86 (L): H 7.718 7.718 8.207 -0.489 RESID 87 (S): N 115.658 115.658 115.560 0.098 RESID 87 (S): HA 4.370 4.370 4.229 0.141 RESID 87 (S): C 172.479 172.479 176.551 -4.072 RESID 87 (S): CA 57.200 57.200 63.177 -5.977 RESID 87 (S): CB 64.174 64.174 63.281 0.894 RESID 87 (S): H 7.659 7.659 8.228 -0.569 RESID 88 (L): N 123.720 123.720 122.646 1.074 RESID 88 (L): HA 4.600 4.600 3.968 0.632 RESID 88 (L): C 175.932 175.932 178.839 -2.907 RESID 88 (L): CA 57.600 57.600 57.925 -0.325 RESID 88 (L): CB 41.400 41.400 42.006 -0.606 RESID 88 (L): H 8.733 8.733 8.103 0.630 RESID 89 (M): N 116.684 116.684 119.640 -2.956 RESID 89 (M): HA 4.280 4.280 4.153 0.127 RESID 89 (M): C 175.789 175.789 177.988 -2.199 RESID 89 (M): CA 56.915 56.915 58.956 -2.041 RESID 89 (M): CB 31.007 31.007 32.815 -1.808 RESID 89 (M): H 8.342 8.342 8.196 0.146 RESID 90 (M): N 119.182 119.182 118.640 0.542 RESID 90 (M): HA 4.110 4.110 4.185 -0.075 RESID 90 (M): C 175.588 175.588 178.564 -2.976 RESID 90 (M): CA 57.951 57.951 58.554 -0.604 RESID 90 (M): CB 32.226 32.226 31.886 0.340 RESID 90 (M): H 7.720 7.720 8.207 -0.487 RESID 91 (I): N 119.077 119.077 119.940 -0.863 RESID 91 (I): HA 4.110 4.110 3.955 0.155 RESID 91 (I): C 174.634 174.634 177.035 -2.401 RESID 91 (I): CA 64.100 64.100 64.207 -0.107 RESID 91 (I): CB 37.143 37.143 38.531 -1.388 RESID 91 (I): H 7.662 7.662 8.273 -0.611 RESID 92 (L): N 119.646 119.646 120.949 -1.303 RESID 92 (L): HA 4.530 4.530 3.944 0.586 RESID 92 (L): C 175.430 175.430 178.470 -3.040 RESID 92 (L): CA 57.800 57.800 57.706 0.094 RESID 92 (L): CB 40.758 40.758 41.668 -0.910 RESID 92 (L): H 8.142 8.142 7.677 0.465 RESID 93 (R): N 116.394 116.394 118.559 -2.165 RESID 93 (R): HA 4.140 4.140 4.250 -0.110 RESID 93 (R): C 175.961 175.961 178.531 -2.570 RESID 93 (R): CA 59.100 59.100 58.596 0.504 RESID 93 (R): CB 29.404 29.404 30.632 -1.228 RESID 93 (R): H 7.893 7.893 8.063 -0.170 RESID 94 (L): N 119.114 119.114 121.281 -2.167 RESID 94 (L): HA 4.110 4.110 4.072 0.038 RESID 94 (L): C 175.889 175.889 178.420 -2.531 RESID 94 (L): CA 57.300 57.300 57.870 -0.570 RESID 94 (L): CB 41.296 41.296 41.943 -0.647 RESID 94 (L): H 7.622 7.622 7.923 -0.301 RESID 95 (V): N 117.704 117.704 118.409 -0.705 RESID 95 (V): HA 3.530 3.530 3.620 -0.090 RESID 95 (V): C 175.042 175.042 177.313 -2.271 RESID 95 (V): CA 66.419 66.419 65.456 0.963 RESID 95 (V): CB 31.357 31.357 31.890 -0.533 RESID 95 (V): H 8.026 8.026 7.988 0.038 RESID 96 (L): N 117.185 117.185 116.648 0.537 RESID 96 (L): HA 3.980 3.980 4.089 -0.109 RESID 96 (L): C 176.579 176.579 177.757 -1.178 RESID 96 (L): CA 56.800 56.800 56.304 0.496 RESID 96 (L): CB 40.951 40.951 41.911 -0.960 RESID 96 (L): H 7.893 7.893 7.414 0.479 RESID 97 (L): N 118.471 118.471 118.469 0.002 RESID 97 (L): HA 4.180 4.180 3.838 0.342 RESID 97 (L): C 175.802 175.802 176.276 -0.474 RESID 97 (L): CA 56.300 56.300 55.094 1.206 RESID 97 (L): CB 41.592 41.592 41.130 0.462 RESID 97 (L): H 7.545 7.545 7.359 0.186 RESID 98 (L): N 118.162 118.162 114.203 3.959 RESID 98 (L): HA 4.230 4.230 3.885 0.345 RESID 98 (L): C 174.174 174.174 177.718 -3.544 RESID 98 (L): CA 56.283 56.283 55.303 0.980 RESID 98 (L): CB 42.362 42.362 39.661 2.701 RESID 98 (L): H 7.688 7.688 8.304 -0.616 N HA C CA CB H RESID 3 (L): 0.631 ----- -2.759 2.368 -0.778 0.665 RESID 4 (I): -0.086 -0.110 -2.239 0.901 -0.809 0.078 RESID 5 (G): 0.908 ----- -1.621 0.319 ----- -0.077 RESID 6 (F): -1.435 0.061 -2.189 -1.514 -0.358 -0.386 RESID 7 (G): 0.639 ----- -3.668 -0.614 ----- 0.341 RESID 8 (Y): -1.010 0.043 -3.290 -0.185 -0.237 0.509 RESID 9 (A): -0.134 -0.065 -1.200 0.363 0.199 -0.186 RESID 10 (A): -1.093 -0.052 -3.198 -0.357 -0.758 0.188 RESID 11 (L): 1.790 -0.039 -2.221 -0.039 0.241 0.170 RESID 12 (V): -2.026 0.037 -2.051 -0.584 0.770 -0.256 RESID 13 (T): 1.169 0.653 -2.767 -0.938 -0.938 -0.112 RESID 14 (F): -1.054 0.129 -2.551 -1.323 -0.351 0.148 RESID 15 (G): 1.842 ----- -3.872 -0.357 ----- -0.510 RESID 16 (S): -1.691 -0.012 ----- -0.977 -0.299 -0.026 RESID 17 (I): -0.578 0.281 -4.236 -1.428 -0.031 -0.183 RESID 18 (F): -2.082 0.523 -2.804 -2.159 -0.515 -0.388 RESID 19 (G): 1.617 ----- -1.978 0.348 ----- -0.087 RESID 20 (Y): 8.277 -0.018 -1.483 1.797 1.562 -0.407 RESID 21 (K): -1.679 0.562 -3.151 -1.220 -0.365 -0.289 RESID 22 (R): -1.407 ----- -1.866 -0.143 -0.515 -0.425 RESID 23 (R): -1.032 0.003 -2.651 -0.871 -0.528 -0.195 RESID 24 (G): 3.435 ----- -2.279 0.560 ----- 0.166 RESID 25 (G): 1.482 ----- -3.275 -0.108 ----- -0.066 RESID 26 (V): -0.994 0.105 -0.196 -1.278 -0.791 0.246 RESID 27 (P): ----- ----- 1.788 -1.721 ----- ----- RESID 28 (S): 0.294 -0.607 ----- 2.060 ----- -0.424 RESID 29 (L): 2.360 0.129 -2.327 -0.851 1.266 0.815 RESID 30 (I): -2.014 0.651 -1.204 -0.826 0.184 -0.552 RESID 31 (A): 1.122 -0.064 -2.594 0.511 -0.261 0.264 RESID 32 (G): -3.460 ----- -1.688 -0.434 ----- 0.026 RESID 33 (L): 0.371 -0.066 -2.397 -1.554 -0.287 -0.479 RESID 34 (F): 0.942 0.182 -3.414 -2.214 0.081 0.091 RESID 35 (V): -0.495 -0.074 -2.420 -2.395 0.600 -0.297 RESID 36 (G): 1.425 ----- -2.153 -1.202 ----- -0.277 RESID 37 (C): -1.116 0.230 -3.155 -1.094 32.883 0.127 RESID 38 (L): 1.037 0.055 -2.215 -1.665 0.369 -0.319 RESID 39 (A): -0.379 0.082 -2.027 -1.364 -0.219 -0.238 RESID 40 (G): 0.070 ----- -2.942 -1.147 ----- -0.229 RESID 41 (Y): -1.362 -0.223 -4.032 -1.717 -0.541 -0.573 RESID 42 (G): 2.124 ----- -3.336 0.617 ----- -0.322 RESID 43 (A): -1.541 0.134 -1.578 -1.094 -0.117 -0.370 RESID 44 (Y): 1.833 0.005 -3.313 -1.215 -0.838 -0.192 RESID 45 (R): -0.504 -0.119 -2.258 -1.704 0.463 0.318 RESID 46 (V): -2.834 0.280 -3.369 -2.552 0.383 0.208 RESID 47 (S): 2.886 0.108 -2.312 -1.115 0.859 0.232 RESID 48 (N): 2.293 -0.127 ----- -0.491 -0.804 0.215 RESID 49 (D): 0.064 -0.005 ----- -0.559 -1.223 -0.078 RESID 50 (K): 3.949 0.275 -1.838 -0.718 1.104 0.479 RESID 51 (R): 3.410 0.037 -1.190 -0.513 -0.929 0.245 RESID 52 (D): 3.642 -0.149 -2.843 -1.452 -1.286 -0.247 RESID 53 (V): 2.712 -0.345 -3.525 0.043 -0.396 -0.252 RESID 54 (K): 1.672 0.079 -4.156 -3.514 0.321 -0.232 RESID 55 (V): 2.934 0.092 -2.542 -0.920 0.814 0.071 RESID 56 (S): 1.685 0.123 -4.521 -2.388 -0.073 0.832 RESID 57 (L): 0.270 -0.048 -2.716 -1.043 -0.395 -0.154 RESID 58 (F): 0.869 0.189 -3.512 -1.599 0.081 -0.968 RESID 59 (T): -1.059 0.204 -2.948 -1.139 -1.210 0.140 RESID 60 (A): -1.161 0.122 -3.056 -0.241 -0.489 -0.264 RESID 61 (F): 0.930 0.057 -2.162 -1.818 -0.305 -0.884 RESID 62 (F): 1.100 -0.235 -2.085 -1.646 -0.564 0.295 RESID 63 (L): -0.744 0.243 -2.942 -0.859 0.033 -0.480 RESID 64 (A): -1.076 0.098 -1.777 -0.738 -0.034 0.021 RESID 65 (T): -2.192 0.240 ----- -0.215 -0.900 0.180 RESID 66 (I): 0.063 0.276 -3.328 1.383 0.405 -0.414 RESID 67 (M): 0.410 0.301 -3.189 -1.600 -1.186 -0.431 RESID 68 (G): 2.137 ----- -3.575 -0.371 ----- -0.376 RESID 69 (V): 2.127 0.453 ----- -1.011 -0.278 -0.661 RESID 70 (R): 2.977 -0.661 ----- 0.630 -0.739 0.198 RESID 71 (F): -8.212 -0.061 ----- 0.516 0.789 -0.794 RESID 72 (K): -1.760 ----- ----- 0.567 -1.478 0.051 RESID 73 (R): -0.589 ----- ----- -0.220 -0.617 -0.012 RESID 74 (S): -3.164 ----- ----- 0.845 -1.100 -0.548 RESID 75 (K): 0.260 ----- ----- 0.849 0.484 -0.561 RESID 77 (I): 1.735 -0.203 ----- 1.836 0.112 0.188 RESID 78 (M): 3.082 ----- ----- -6.876 1.374 -0.452 RESID 79 (P): ----- -0.274 -3.674 -0.386 -0.921 ----- RESID 80 (A): 5.576 0.333 -3.432 -1.048 1.227 -0.241 RESID 81 (G): -0.605 ----- -3.262 -1.648 ----- 0.323 RESID 82 (L): -0.125 0.090 -3.723 -1.679 0.455 -0.324 RESID 83 (V): -5.353 0.391 -4.131 -4.698 0.193 -0.270 RESID 84 (A): 3.751 0.079 -4.120 -2.098 0.245 -0.702 RESID 85 (G): -0.694 ----- -4.166 -1.346 ----- -0.107 RESID 86 (L): -0.191 0.332 -5.294 -2.923 1.000 -0.489 RESID 87 (S): 0.098 0.141 -4.072 -5.977 0.894 -0.569 RESID 88 (L): 1.074 0.632 -2.907 -0.325 -0.606 0.630 RESID 89 (M): -2.956 0.127 -2.199 -2.041 -1.808 0.146 RESID 90 (M): 0.542 -0.075 -2.976 -0.604 0.340 -0.487 RESID 91 (I): -0.863 0.155 -2.401 -0.107 -1.388 -0.611 RESID 92 (L): -1.303 0.586 -3.040 0.094 -0.910 0.465 RESID 93 (R): -2.165 -0.110 -2.570 0.504 -1.228 -0.170 RESID 94 (L): -2.167 0.038 -2.531 -0.570 -0.647 -0.301 RESID 95 (V): -0.705 -0.090 -2.271 0.963 -0.533 0.038 RESID 96 (L): 0.537 -0.109 -1.178 0.496 -0.960 0.479 RESID 97 (L): 0.002 0.342 -0.474 1.206 0.462 0.186 RESID 98 (L): 3.959 0.345 -3.544 0.980 2.701 -0.616 DATA CS_STAT_INFO N RMS: 2.260 ppm Count: 94 Average Difference: -0.240 +/- 2.260 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 100 Average Difference: -0.094 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 2.893 ppm Count: 81 Average Difference: 2.696 +/- 1.055 ppm DATA CS_STAT_INFO CA RMS: 1.636 ppm Count: 96 Average Difference: 0.772 +/- 1.450 ppm DATA CS_STAT_INFO CB RMS: 3.763 ppm Count: 81 Average Difference: -0.207 +/- 3.780 ppm DATA CS_STAT_INFO HN RMS: 0.392 ppm Count: 94 Average Difference: 0.120 +/- 0.375 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 122.922 -2.386 RESID 2 (D): CA 55.918 55.918 53.430 2.488 RESID 2 (D): CB 37.959 37.959 43.245 -5.286 RESID 2 (D): H 7.863 7.863 8.194 -0.331 RESID 3 (L): N 121.414 121.414 122.086 -0.672 RESID 3 (L): C 176.162 176.162 179.148 -2.986 RESID 3 (L): CA 57.600 57.600 56.836 0.764 RESID 3 (L): CB 41.657 41.657 42.197 -0.540 RESID 3 (L): H 8.285 8.285 8.210 0.075 RESID 4 (I): N 118.854 118.854 117.802 1.052 RESID 4 (I): HA 3.740 3.740 3.854 -0.114 RESID 4 (I): C 175.228 175.228 177.820 -2.592 RESID 4 (I): CA 64.500 64.500 63.572 0.928 RESID 4 (I): CB 37.102 37.102 37.855 -0.753 RESID 4 (I): H 8.031 8.031 7.853 0.178 RESID 5 (G): N 107.478 107.478 106.414 1.064 RESID 5 (G): C 174.424 174.424 175.944 -1.520 RESID 5 (G): CA 47.059 47.059 46.752 0.307 RESID 5 (G): H 8.148 8.148 8.272 -0.124 RESID 6 (F): N 122.774 122.774 123.818 -1.044 RESID 6 (F): HA 4.480 4.480 4.295 0.185 RESID 6 (F): C 175.113 175.113 177.185 -2.072 RESID 6 (F): CA 60.017 60.017 61.875 -1.858 RESID 6 (F): CB 38.774 38.774 38.640 0.134 RESID 6 (F): H 8.194 8.194 8.695 -0.501 RESID 7 (G): N 107.938 107.938 106.427 1.511 RESID 7 (G): C 171.838 171.838 175.706 -3.868 RESID 7 (G): CA 47.100 47.100 47.448 -0.348 RESID 7 (G): H 8.697 8.697 8.575 0.122 RESID 8 (Y): N 121.785 121.785 123.404 -1.619 RESID 8 (Y): HA 4.150 4.150 4.107 0.043 RESID 8 (Y): C 174.180 174.180 177.626 -3.446 RESID 8 (Y): CA 61.300 61.300 61.249 0.051 RESID 8 (Y): CB 37.959 37.959 38.414 -0.455 RESID 8 (Y): H 8.710 8.710 8.151 0.559 RESID 9 (A): N 120.233 120.233 119.913 0.320 RESID 9 (A): HA 3.950 3.950 3.979 -0.029 RESID 9 (A): C 178.059 178.059 178.934 -0.875 RESID 9 (A): CA 54.872 54.872 54.536 0.336 RESID 9 (A): CB 17.562 17.562 17.936 -0.374 RESID 9 (A): H 7.843 7.843 8.407 -0.564 RESID 10 (A): N 121.797 121.797 122.996 -1.199 RESID 10 (A): HA 3.950 3.950 4.089 -0.139 RESID 10 (A): C 176.191 176.191 179.455 -3.264 RESID 10 (A): CA 54.600 54.600 54.912 -0.312 RESID 10 (A): CB 17.562 17.562 18.367 -0.805 RESID 10 (A): H 8.212 8.212 7.956 0.256 RESID 11 (L): N 119.442 119.442 117.762 1.680 RESID 11 (L): HA 3.937 3.937 3.990 -0.053 RESID 11 (L): C 176.694 176.694 178.889 -2.195 RESID 11 (L): CA 57.800 57.800 57.886 -0.086 RESID 11 (L): CB 41.222 41.222 41.062 0.160 RESID 11 (L): H 8.065 8.065 7.960 0.105 RESID 12 (V): N 118.323 118.323 120.507 -2.184 RESID 12 (V): HA 3.640 3.640 3.580 0.060 RESID 12 (V): C 176.536 176.536 178.538 -2.002 RESID 12 (V): CA 65.400 65.400 67.217 -1.817 RESID 12 (V): CB 31.135 31.135 30.855 0.280 RESID 12 (V): H 8.051 8.051 8.579 -0.528 RESID 13 (T): N 118.298 118.298 116.438 1.860 RESID 13 (T): HA 4.660 4.660 4.067 0.593 RESID 13 (T): C 173.734 173.734 176.790 -3.056 RESID 13 (T): CA 66.300 66.300 66.402 -0.102 RESID 13 (T): CB 67.775 67.775 68.376 -0.601 RESID 13 (T): H 7.944 7.944 7.951 -0.007 RESID 14 (F): N 121.328 121.328 122.434 -1.106 RESID 14 (F): HA 4.340 4.340 4.209 0.131 RESID 14 (F): C 174.783 174.783 177.350 -2.567 RESID 14 (F): CA 60.500 60.500 62.150 -1.650 RESID 14 (F): CB 38.626 38.626 39.001 -0.375 RESID 14 (F): H 8.567 8.567 8.468 0.099 RESID 15 (G): N 106.871 106.871 105.429 1.442 RESID 15 (G): C 172.858 172.858 175.955 -3.097 RESID 15 (G): CA 46.900 46.900 47.245 -0.345 RESID 15 (G): H 8.475 8.475 9.014 -0.539 RESID 16 (S): N 116.214 116.214 117.035 -0.821 RESID 16 (S): HA 4.280 4.280 4.421 -0.141 RESID 16 (S): CA 60.300 60.300 61.422 -1.122 RESID 16 (S): CB 62.879 62.879 63.106 -0.227 RESID 16 (S): H 7.963 7.963 7.951 0.012 RESID 17 (I): N 121.024 121.024 121.348 -0.324 RESID 17 (I): HA 3.946 3.946 3.723 0.223 RESID 17 (I): C 173.935 173.935 177.931 -3.996 RESID 17 (I): CA 63.100 63.100 64.297 -1.197 RESID 17 (I): CB 38.107 38.107 37.348 0.759 RESID 17 (I): H 7.676 7.676 8.083 -0.407 RESID 18 (F): N 117.142 117.142 119.388 -2.246 RESID 18 (F): HA 4.430 4.430 4.122 0.308 RESID 18 (F): C 173.504 173.504 176.953 -3.449 RESID 18 (F): CA 58.500 58.500 60.993 -2.493 RESID 18 (F): CB 38.774 38.774 38.869 -0.095 RESID 18 (F): H 7.703 7.703 8.419 -0.716 RESID 19 (G): N 107.303 107.303 105.691 1.612 RESID 19 (G): C 171.593 171.593 174.607 -3.014 RESID 19 (G): CA 45.600 45.600 45.204 0.396 RESID 19 (G): H 7.722 7.722 7.761 -0.039 RESID 20 (Y): N 119.862 119.862 119.469 0.393 RESID 20 (Y): HA 4.392 4.392 4.142 0.250 RESID 20 (Y): C 173.174 173.174 175.130 -1.956 RESID 20 (Y): CA 58.500 58.500 57.987 0.513 RESID 20 (Y): CB 38.404 38.404 36.443 1.961 RESID 20 (Y): H 7.880 7.880 8.009 -0.129 RESID 21 (K): N 122.335 122.335 121.930 0.405 RESID 21 (K): HA 4.390 4.390 3.992 0.398 RESID 21 (K): C 173.547 173.547 176.502 -2.955 RESID 21 (K): CA 55.800 55.800 57.799 -1.999 RESID 21 (K): CB 32.396 32.396 32.762 -0.366 RESID 21 (K): H 7.934 7.934 8.282 -0.348 RESID 22 (R): N 120.612 120.612 123.861 -3.249 RESID 22 (R): C 173.547 173.547 175.327 -1.780 RESID 22 (R): CA 55.834 55.834 56.012 -0.178 RESID 22 (R): CB 30.101 30.101 30.229 -0.128 RESID 22 (R): H 7.905 7.905 8.687 -0.782 RESID 23 (R): N 121.748 121.748 121.699 0.049 RESID 23 (R): HA 4.310 4.310 4.574 -0.264 RESID 23 (R): C 173.863 173.863 176.435 -2.572 RESID 23 (R): CA 55.800 55.800 56.111 -0.311 RESID 23 (R): CB 30.245 30.245 30.825 -0.580 RESID 23 (R): H 8.175 8.175 8.503 -0.328 RESID 24 (G): N 109.528 109.528 106.950 2.578 RESID 24 (G): C 171.752 171.752 174.118 -2.366 RESID 24 (G): CA 44.900 44.900 44.121 0.779 RESID 24 (G): H 8.264 8.264 8.166 0.098 RESID 25 (G): N 108.563 108.563 108.730 -0.167 RESID 25 (G): C 171.701 171.701 174.181 -2.480 RESID 25 (G): CA 44.600 44.600 44.794 -0.195 RESID 25 (G): H 8.208 8.208 8.064 0.144 RESID 26 (V): N 121.164 121.164 119.462 1.702 RESID 26 (V): HA 4.010 4.010 4.036 -0.026 RESID 26 (V): C 175.888 175.888 175.273 0.615 RESID 26 (V): CA 63.900 63.900 63.622 0.278 RESID 26 (V): CB 30.690 30.690 31.425 -0.735 RESID 26 (V): H 8.485 8.485 8.008 0.477 RESID 27 (P): C 177.660 177.660 176.341 1.319 RESID 27 (P): CA 61.847 61.847 62.535 -0.688 RESID 28 (S): N 116.023 116.023 113.115 2.908 RESID 28 (S): HA 4.280 4.280 4.545 -0.265 RESID 28 (S): CA 61.100 61.100 59.933 1.167 RESID 28 (S): H 7.948 7.948 8.386 -0.438 RESID 29 (L): N 124.029 124.029 122.537 1.492 RESID 29 (L): HA 4.170 4.170 4.036 0.134 RESID 29 (L): C 176.132 176.132 178.867 -2.735 RESID 29 (L): CA 57.500 57.500 58.355 -0.855 RESID 29 (L): CB 42.038 42.038 40.334 1.704 RESID 29 (L): H 8.201 8.201 8.033 0.168 RESID 30 (I): N 117.098 117.098 118.651 -1.553 RESID 30 (I): HA 4.370 4.370 3.748 0.622 RESID 30 (I): C 176.478 176.478 178.084 -1.606 RESID 30 (I): CA 63.079 63.079 64.802 -1.722 RESID 30 (I): CB 36.973 36.973 36.834 0.139 RESID 30 (I): H 7.662 7.662 8.137 -0.475 RESID 31 (A): N 122.447 122.447 121.771 0.676 RESID 31 (A): HA 4.034 4.034 4.209 -0.175 RESID 31 (A): C 177.067 177.067 179.808 -2.741 RESID 31 (A): CA 55.962 55.962 55.302 0.660 RESID 31 (A): CB 17.856 17.856 17.821 0.035 RESID 31 (A): H 8.096 8.096 8.182 -0.086 RESID 32 (G): N 104.056 104.056 108.122 -4.066 RESID 32 (G): C 174.251 174.251 175.887 -1.636 RESID 32 (G): CA 46.500 46.500 46.769 -0.269 RESID 32 (G): H 8.123 8.123 8.340 -0.217 RESID 33 (L): N 123.250 123.250 123.270 -0.020 RESID 33 (L): HA 3.857 3.857 4.043 -0.186 RESID 33 (L): C 176.033 176.033 178.288 -2.255 RESID 33 (L): CA 56.668 56.668 57.840 -1.172 RESID 33 (L): CB 41.721 41.721 42.013 -0.292 RESID 33 (L): H 7.914 7.914 8.201 -0.287 RESID 34 (F): N 119.757 119.757 119.323 0.434 RESID 34 (F): HA 4.200 4.200 4.137 0.063 RESID 34 (F): C 174.374 174.374 177.143 -2.769 RESID 34 (F): CA 59.876 59.876 62.366 -2.490 RESID 34 (F): CB 38.834 38.834 38.998 -0.164 RESID 34 (F): H 8.287 8.287 8.322 -0.035 RESID 35 (V): N 117.791 117.791 119.048 -1.257 RESID 35 (V): HA 3.610 3.610 3.694 -0.084 RESID 35 (V): C 176.205 176.205 178.637 -2.432 RESID 35 (V): CA 64.559 64.559 65.749 -1.190 RESID 35 (V): CB 31.432 31.432 30.991 0.441 RESID 35 (V): H 8.235 8.235 8.267 -0.032 RESID 36 (G): N 108.551 108.551 107.449 1.102 RESID 36 (G): C 173.749 173.749 175.707 -1.958 RESID 36 (G): CA 46.083 46.083 47.236 -1.153 RESID 36 (G): H 8.178 8.178 8.272 -0.094 RESID 37 (C): N 121.173 121.173 122.254 -1.081 RESID 37 (C): HA 4.180 4.180 4.036 0.144 RESID 37 (C): C 173.710 173.710 176.535 -2.825 RESID 37 (C): CA 63.000 63.000 63.628 -0.628 RESID 37 (C): CB 60.283 60.283 27.757 32.526 RESID 37 (C): H 8.253 8.253 8.039 0.214 RESID 38 (L): N 120.283 120.283 119.862 0.421 RESID 38 (L): HA 4.060 4.060 4.004 0.056 RESID 38 (L): C 176.679 176.679 178.293 -1.614 RESID 38 (L): CA 56.027 56.027 58.080 -2.053 RESID 38 (L): CB 41.464 41.464 40.720 0.744 RESID 38 (L): H 7.965 7.965 8.380 -0.415 RESID 39 (A): N 122.249 122.249 122.447 -0.198 RESID 39 (A): HA 4.142 4.142 3.951 0.191 RESID 39 (A): C 177.915 177.915 179.536 -1.621 RESID 39 (A): CA 53.717 53.717 55.240 -1.523 RESID 39 (A): CB 17.985 17.985 18.082 -0.097 RESID 39 (A): H 8.066 8.066 8.237 -0.171 RESID 40 (G): N 107.377 107.377 107.537 -0.160 RESID 40 (G): C 172.527 172.527 175.708 -3.181 RESID 40 (G): CA 45.450 45.450 46.785 -1.335 RESID 40 (G): H 8.172 8.172 8.066 0.106 RESID 41 (Y): N 122.409 122.409 123.329 -0.920 RESID 41 (Y): HA 3.799 3.799 4.221 -0.422 RESID 41 (Y): C 174.208 174.208 177.722 -3.514 RESID 41 (Y): CA 59.245 59.245 60.769 -1.524 RESID 41 (Y): CB 37.936 37.936 38.268 -0.332 RESID 41 (Y): H 7.800 7.800 8.465 -0.665 RESID 42 (G): N 106.935 106.935 104.450 2.485 RESID 42 (G): C 172.642 172.642 175.398 -2.756 RESID 42 (G): CA 46.265 46.265 45.667 0.598 RESID 42 (G): H 8.199 8.199 8.382 -0.183 RESID 43 (A): N 123.018 123.018 125.735 -2.717 RESID 43 (A): HA 4.150 4.150 4.036 0.114 RESID 43 (A): C 176.398 176.398 179.273 -2.875 RESID 43 (A): CA 52.883 52.883 54.642 -1.759 RESID 43 (A): CB 18.241 18.241 18.053 0.188 RESID 43 (A): H 7.758 7.758 7.981 -0.223 RESID 44 (Y): N 119.664 119.664 116.816 2.848 RESID 44 (Y): HA 4.318 4.318 4.188 0.130 RESID 44 (Y): C 174.180 174.180 177.631 -3.451 RESID 44 (Y): CA 58.593 58.593 61.780 -3.187 RESID 44 (Y): CB 38.192 38.192 38.418 -0.226 RESID 44 (Y): H 7.920 7.920 8.145 -0.225 RESID 45 (R): N 119.516 119.516 118.200 1.316 RESID 45 (R): HA 3.930 3.930 4.400 -0.470 RESID 45 (R): C 174.423 174.423 177.556 -3.133 RESID 45 (R): CA 56.027 56.027 56.526 -0.499 RESID 45 (R): CB 30.173 30.173 31.494 -1.321 RESID 45 (R): H 7.956 7.956 7.867 0.089 RESID 46 (V): N 116.437 116.437 119.869 -3.432 RESID 46 (V): HA 4.060 4.060 3.896 0.164 RESID 46 (V): C 173.806 173.806 175.762 -1.956 RESID 46 (V): CA 62.300 62.300 63.414 -1.114 RESID 46 (V): CB 31.521 31.521 32.226 -0.705 RESID 46 (V): H 7.489 7.489 8.223 -0.734 RESID 47 (S): N 117.185 117.185 114.962 2.223 RESID 47 (S): HA 4.401 4.401 4.022 0.379 RESID 47 (S): C 172.074 172.074 174.023 -1.949 RESID 47 (S): CA 58.133 58.133 60.810 -2.677 RESID 47 (S): CB 63.468 63.468 63.412 0.056 RESID 47 (S): H 7.728 7.728 7.752 -0.024 RESID 48 (N): N 121.049 121.049 124.325 -3.276 RESID 48 (N): HA 4.590 4.590 4.714 -0.124 RESID 48 (N): CA 53.600 53.600 54.342 -0.742 RESID 48 (N): CB 38.641 38.641 38.245 0.396 RESID 48 (N): H 8.228 8.228 8.457 -0.229 RESID 49 (D): N 120.276 120.276 121.595 -1.319 RESID 49 (D): HA 4.530 4.530 4.593 -0.063 RESID 49 (D): CA 54.202 54.202 55.301 -1.099 RESID 49 (D): CB 40.374 40.374 41.603 -1.229 RESID 49 (D): H 8.192 8.192 8.589 -0.398 RESID 50 (K): N 120.660 120.660 115.084 5.576 RESID 50 (K): HA 4.200 4.200 3.946 0.254 RESID 50 (K): C 173.474 173.474 175.146 -1.672 RESID 50 (K): CA 56.300 56.300 56.878 -0.578 RESID 50 (K): CB 32.034 32.034 30.739 1.295 RESID 50 (K): H 8.003 8.003 8.443 -0.440 RESID 51 (R): N 121.278 121.278 120.078 1.200 RESID 51 (R): HA 4.200 4.200 4.202 -0.002 RESID 51 (R): C 173.303 173.303 174.805 -1.502 RESID 51 (R): CA 56.283 56.283 57.023 -0.739 RESID 51 (R): CB 30.238 30.238 30.780 -0.542 RESID 51 (R): H 8.091 8.091 8.188 -0.097 RESID 52 (D): N 121.185 121.185 120.248 0.937 RESID 52 (D): HA 4.615 4.615 4.660 -0.045 RESID 52 (D): C 173.777 173.777 176.261 -2.484 RESID 52 (D): CA 53.979 53.979 55.370 -1.391 RESID 52 (D): CB 40.245 40.245 41.869 -1.624 RESID 52 (D): H 8.261 8.261 8.363 -0.102 RESID 53 (V): N 121.902 121.902 118.790 3.112 RESID 53 (V): HA 3.950 3.950 4.260 -0.310 RESID 53 (V): C 173.279 173.279 176.975 -3.696 RESID 53 (V): CA 63.176 63.176 62.920 0.256 RESID 53 (V): CB 32.099 32.099 32.313 -0.214 RESID 53 (V): H 7.997 7.997 8.338 -0.341 RESID 54 (K): N 123.522 123.522 122.343 1.179 RESID 54 (K): HA 4.260 4.260 3.985 0.275 RESID 54 (K): C 174.481 174.481 178.289 -3.808 RESID 54 (K): CA 56.347 56.347 60.145 -3.798 RESID 54 (K): CB 32.099 32.099 32.019 0.080 RESID 54 (K): H 8.054 8.054 8.003 0.051 RESID 55 (V): N 120.647 120.647 119.050 1.597 RESID 55 (V): HA 3.947 3.947 3.875 0.072 RESID 55 (V): C 174.955 174.955 177.690 -2.735 RESID 55 (V): CA 64.600 64.600 65.234 -0.634 RESID 55 (V): CB 31.877 31.877 30.964 0.913 RESID 55 (V): H 8.225 8.225 7.979 0.246 RESID 56 (S): N 117.785 117.785 116.354 1.431 RESID 56 (S): HA 4.390 4.390 4.179 0.211 RESID 56 (S): C 172.300 172.300 176.724 -4.424 RESID 56 (S): CA 60.000 60.000 62.396 -2.396 RESID 56 (S): CB 62.879 62.879 62.917 -0.038 RESID 56 (S): H 8.260 8.260 7.978 0.282 RESID 57 (L): N 123.318 123.318 122.658 0.660 RESID 57 (L): HA 4.090 4.090 4.134 -0.044 RESID 57 (L): C 175.932 175.932 178.390 -2.458 RESID 57 (L): CA 57.502 57.502 58.489 -0.987 RESID 57 (L): CB 41.721 41.721 42.118 -0.397 RESID 57 (L): H 8.091 8.091 8.202 -0.111 RESID 58 (F): N 118.020 118.020 118.001 0.019 RESID 58 (F): HA 4.330 4.330 3.932 0.398 RESID 58 (F): C 174.912 174.912 177.779 -2.867 RESID 58 (F): CA 60.600 60.600 61.824 -1.224 RESID 58 (F): CB 38.552 38.552 38.827 -0.275 RESID 58 (F): H 8.066 8.066 8.600 -0.534 RESID 59 (T): N 115.324 115.324 115.958 -0.634 RESID 59 (T): HA 4.310 4.310 4.162 0.148 RESID 59 (T): C 173.380 173.380 176.441 -3.061 RESID 59 (T): CA 66.313 66.313 66.546 -0.233 RESID 59 (T): CB 67.700 67.700 68.589 -0.889 RESID 59 (T): H 8.287 8.287 8.221 0.066 RESID 60 (A): N 123.621 123.621 124.533 -0.912 RESID 60 (A): HA 4.280 4.280 4.083 0.197 RESID 60 (A): C 176.978 176.978 180.102 -3.124 RESID 60 (A): CA 55.100 55.100 55.191 -0.092 RESID 60 (A): CB 17.728 17.728 18.194 -0.466 RESID 60 (A): H 7.983 7.983 8.085 -0.102 RESID 61 (F): N 118.520 118.520 117.922 0.598 RESID 61 (F): HA 4.260 4.260 4.089 0.171 RESID 61 (F): C 175.369 175.369 177.591 -2.222 RESID 61 (F): CA 60.179 60.179 62.230 -2.051 RESID 61 (F): CB 38.706 38.706 38.687 0.020 RESID 61 (F): H 8.007 8.007 8.575 -0.568 RESID 62 (F): N 122.314 122.314 119.672 2.642 RESID 62 (F): HA 4.000 4.000 4.163 -0.163 RESID 62 (F): C 174.697 174.697 177.699 -3.002 RESID 62 (F): CA 60.517 60.517 61.591 -1.074 RESID 62 (F): CB 38.770 38.770 38.712 0.058 RESID 62 (F): H 8.546 8.546 8.229 0.317 RESID 63 (L): N 119.399 119.399 119.797 -0.398 RESID 63 (L): HA 3.870 3.870 3.871 -0.001 RESID 63 (L): C 175.774 175.774 179.052 -3.278 RESID 63 (L): CA 56.925 56.925 58.697 -1.772 RESID 63 (L): CB 41.207 41.207 41.503 -0.296 RESID 63 (L): H 8.396 8.396 8.597 -0.201 RESID 64 (A): N 120.221 120.221 121.185 -0.964 RESID 64 (A): HA 3.960 3.960 3.919 0.041 RESID 64 (A): C 177.267 177.267 179.352 -2.085 RESID 64 (A): CA 54.600 54.600 55.548 -0.948 RESID 64 (A): CB 17.784 17.784 17.773 0.011 RESID 64 (A): H 8.025 8.025 8.085 -0.060 RESID 65 (T): N 113.648 113.648 115.705 -2.057 RESID 65 (T): HA 3.980 3.980 3.899 0.081 RESID 65 (T): CA 66.291 66.291 67.097 -0.806 RESID 65 (T): CB 67.914 67.914 68.560 -0.646 RESID 65 (T): H 7.717 7.717 7.787 -0.070 RESID 66 (I): N 120.291 120.291 120.338 -0.047 RESID 66 (I): HA 3.740 3.740 3.628 0.112 RESID 66 (I): C 174.951 174.951 178.162 -3.211 RESID 66 (I): CA 64.880 64.880 64.751 0.128 RESID 66 (I): CB 37.166 37.166 37.978 -0.812 RESID 66 (I): H 7.738 7.738 8.351 -0.613 RESID 67 (M): N 117.618 117.618 116.725 0.893 RESID 67 (M): HA 4.220 4.220 4.181 0.039 RESID 67 (M): C 175.142 175.142 178.293 -3.151 RESID 67 (M): CA 56.723 56.723 57.572 -0.849 RESID 67 (M): CB 31.951 31.951 33.026 -1.075 RESID 67 (M): H 7.823 7.823 8.278 -0.455 RESID 68 (G): N 107.110 107.110 106.042 1.068 RESID 68 (G): C 172.260 172.260 175.295 -3.035 RESID 68 (G): CA 45.800 45.800 45.880 -0.080 RESID 68 (G): H 7.937 7.937 8.282 -0.345 RESID 69 (V): N 120.431 120.431 117.573 2.858 RESID 69 (V): HA 4.220 4.220 3.757 0.463 RESID 69 (V): CA 63.900 63.900 65.069 -1.169 RESID 69 (V): CB 31.506 31.506 31.320 0.186 RESID 69 (V): H 7.697 7.697 8.324 -0.627 RESID 70 (R): N 121.420 121.420 117.447 3.973 RESID 70 (R): HA 3.810 3.810 4.344 -0.534 RESID 70 (R): CA 56.400 56.400 57.584 -1.184 RESID 70 (R): CB 30.097 30.097 30.542 -0.445 RESID 70 (R): H 7.889 7.889 8.066 -0.177 RESID 71 (F): N 119.949 119.949 117.462 2.487 RESID 71 (F): HA 4.510 4.510 4.542 -0.032 RESID 71 (F): CA 58.600 58.600 58.573 0.027 RESID 71 (F): CB 39.145 39.145 40.585 -1.440 RESID 71 (F): H 8.101 8.101 8.113 -0.012 RESID 72 (K): N 122.193 122.193 120.425 1.768 RESID 72 (K): CA 56.800 56.800 57.088 -0.288 RESID 72 (K): CB 32.322 32.322 31.678 0.643 RESID 72 (K): H 8.090 8.090 8.374 -0.284 RESID 73 (R): N 119.650 119.650 119.842 -0.192 RESID 73 (R): CA 56.089 56.089 56.520 -0.431 RESID 73 (R): CB 30.171 30.171 32.068 -1.897 RESID 73 (R): H 8.052 8.052 8.161 -0.109 RESID 74 (S): N 115.734 115.734 114.157 1.577 RESID 74 (S): CA 58.355 58.355 57.895 0.460 RESID 74 (S): CB 63.404 63.404 64.596 -1.192 RESID 74 (S): H 7.912 7.912 7.777 0.135 RESID 75 (K): N 122.370 122.370 121.613 0.757 RESID 75 (K): CA 56.135 56.135 56.705 -0.570 RESID 75 (K): CB 32.175 32.175 31.808 0.367 RESID 75 (K): H 8.067 8.067 8.688 -0.621 RESID 77 (I): N 119.592 119.592 121.094 -1.502 RESID 77 (I): HA 3.810 3.810 3.791 0.019 RESID 77 (I): CA 64.900 64.900 63.356 1.544 RESID 77 (I): CB 39.145 39.145 38.611 0.534 RESID 77 (I): H 7.837 7.837 8.628 -0.791 RESID 78 (M): N 121.645 121.645 118.947 2.698 RESID 78 (M): CA 52.982 52.982 60.196 -7.214 RESID 78 (M): CB 32.173 32.173 30.939 1.234 RESID 78 (M): H 7.950 7.950 8.107 -0.157 RESID 79 (P): HA 4.140 4.140 4.556 -0.416 RESID 79 (P): C 173.921 173.921 175.865 -1.944 RESID 79 (P): CA 62.800 62.800 62.383 0.417 RESID 79 (P): CB 31.136 31.136 29.317 1.819 RESID 80 (A): N 124.431 124.431 123.556 0.875 RESID 80 (A): HA 4.400 4.400 4.194 0.206 RESID 80 (A): C 176.234 176.234 178.959 -2.725 RESID 80 (A): CA 53.300 53.300 55.106 -1.806 RESID 80 (A): CB 18.498 18.498 19.077 -0.579 RESID 80 (A): H 8.320 8.320 8.326 -0.006 RESID 81 (G): N 106.834 106.834 106.142 0.692 RESID 81 (G): C 172.398 172.398 175.492 -3.094 RESID 81 (G): CA 45.600 45.600 46.940 -1.339 RESID 81 (G): H 8.458 8.458 8.668 -0.210 RESID 82 (L): N 121.043 121.043 121.282 -0.239 RESID 82 (L): HA 4.200 4.200 3.950 0.250 RESID 82 (L): C 174.783 174.783 178.712 -3.929 RESID 82 (L): CA 56.300 56.300 58.194 -1.894 RESID 82 (L): CB 42.106 42.106 42.212 -0.106 RESID 82 (L): H 7.687 7.687 7.417 0.270 RESID 83 (V): N 114.737 114.737 118.541 -3.804 RESID 83 (V): HA 3.980 3.980 3.593 0.387 RESID 83 (V): C 173.634 173.634 177.903 -4.269 RESID 83 (V): CA 62.400 62.400 67.373 -4.973 RESID 83 (V): CB 31.585 31.585 31.444 0.141 RESID 83 (V): H 7.602 7.602 7.481 0.121 RESID 84 (A): N 124.320 124.320 120.974 3.346 RESID 84 (A): HA 4.150 4.150 3.991 0.159 RESID 84 (A): C 175.746 175.746 179.813 -4.067 RESID 84 (A): CA 53.300 53.300 55.369 -2.069 RESID 84 (A): CB 18.241 18.241 17.796 0.445 RESID 84 (A): H 7.891 7.891 8.256 -0.365 RESID 85 (G): N 106.807 106.807 107.381 -0.574 RESID 85 (G): C 171.752 171.752 175.923 -4.171 RESID 85 (G): CA 45.249 45.249 46.667 -1.419 RESID 85 (G): H 8.204 8.204 7.859 0.345 RESID 86 (L): N 121.266 121.266 121.956 -0.690 RESID 86 (L): HA 4.380 4.380 4.086 0.294 RESID 86 (L): C 173.702 173.702 178.810 -5.108 RESID 86 (L): CA 55.000 55.000 57.582 -2.582 RESID 86 (L): CB 42.298 42.298 41.026 1.272 RESID 86 (L): H 7.718 7.718 7.990 -0.272 RESID 87 (S): N 115.658 115.658 115.418 0.240 RESID 87 (S): HA 4.370 4.370 4.131 0.239 RESID 87 (S): C 172.479 172.479 176.904 -4.425 RESID 87 (S): CA 57.200 57.200 62.254 -5.054 RESID 87 (S): CB 64.174 64.174 63.199 0.976 RESID 87 (S): H 7.659 7.659 8.165 -0.506 RESID 88 (L): N 123.720 123.720 122.578 1.142 RESID 88 (L): HA 4.600 4.600 3.962 0.638 RESID 88 (L): C 175.932 175.932 178.993 -3.061 RESID 88 (L): CA 57.600 57.600 57.825 -0.225 RESID 88 (L): CB 41.400 41.400 41.992 -0.592 RESID 88 (L): H 8.733 8.733 8.209 0.524 RESID 89 (M): N 116.684 116.684 120.042 -3.358 RESID 89 (M): HA 4.280 4.280 4.037 0.243 RESID 89 (M): C 175.789 175.789 177.952 -2.163 RESID 89 (M): CA 56.915 56.915 59.196 -2.281 RESID 89 (M): CB 31.007 31.007 32.846 -1.839 RESID 89 (M): H 8.342 8.342 8.265 0.077 RESID 90 (M): N 119.182 119.182 117.292 1.890 RESID 90 (M): HA 4.110 4.110 4.171 -0.061 RESID 90 (M): C 175.588 175.588 178.798 -3.210 RESID 90 (M): CA 57.951 57.951 58.678 -0.727 RESID 90 (M): CB 32.226 32.226 32.116 0.110 RESID 90 (M): H 7.720 7.720 8.219 -0.499 RESID 91 (I): N 119.077 119.077 120.234 -1.157 RESID 91 (I): HA 4.110 4.110 3.967 0.143 RESID 91 (I): C 174.634 174.634 178.107 -3.473 RESID 91 (I): CA 64.100 64.100 63.643 0.457 RESID 91 (I): CB 37.143 37.143 37.250 -0.107 RESID 91 (I): H 7.662 7.662 8.299 -0.637 RESID 92 (L): N 119.646 119.646 118.678 0.968 RESID 92 (L): HA 4.530 4.530 4.292 0.238 RESID 92 (L): C 175.430 175.430 178.467 -3.037 RESID 92 (L): CA 57.800 57.800 57.329 0.471 RESID 92 (L): CB 40.758 40.758 41.535 -0.777 RESID 92 (L): H 8.142 8.142 7.860 0.282 RESID 93 (R): N 116.394 116.394 120.063 -3.669 RESID 93 (R): HA 4.140 4.140 4.250 -0.110 RESID 93 (R): C 175.961 175.961 178.372 -2.411 RESID 93 (R): CA 59.100 59.100 58.962 0.138 RESID 93 (R): CB 29.404 29.404 30.576 -1.172 RESID 93 (R): H 7.893 7.893 8.259 -0.366 RESID 94 (L): N 119.114 119.114 120.183 -1.069 RESID 94 (L): HA 4.110 4.110 4.104 0.006 RESID 94 (L): C 175.889 175.889 178.004 -2.115 RESID 94 (L): CA 57.300 57.300 57.493 -0.193 RESID 94 (L): CB 41.296 41.296 41.943 -0.647 RESID 94 (L): H 7.622 7.622 8.001 -0.379 RESID 95 (V): N 117.704 117.704 117.686 0.018 RESID 95 (V): HA 3.530 3.530 3.795 -0.265 RESID 95 (V): C 175.042 175.042 177.755 -2.713 RESID 95 (V): CA 66.419 66.419 65.149 1.270 RESID 95 (V): CB 31.357 31.357 31.964 -0.607 RESID 95 (V): H 8.026 8.026 7.699 0.327 RESID 96 (L): N 117.185 117.185 116.598 0.587 RESID 96 (L): HA 3.980 3.980 4.167 -0.187 RESID 96 (L): C 176.579 176.579 177.665 -1.086 RESID 96 (L): CA 56.800 56.800 56.838 -0.038 RESID 96 (L): CB 40.951 40.951 42.279 -1.328 RESID 96 (L): H 7.893 7.893 7.421 0.472 RESID 97 (L): N 118.471 118.471 113.990 4.481 RESID 97 (L): HA 4.180 4.180 3.858 0.322 RESID 97 (L): C 175.802 175.802 176.365 -0.563 RESID 97 (L): CA 56.300 56.300 55.532 0.768 RESID 97 (L): CB 41.592 41.592 40.380 1.212 RESID 97 (L): H 7.545 7.545 7.453 0.092 RESID 98 (L): N 118.162 118.162 111.486 6.676 RESID 98 (L): HA 4.230 4.230 3.823 0.407 RESID 98 (L): C 174.174 174.174 177.948 -3.774 RESID 98 (L): CA 56.283 56.283 55.421 0.862 RESID 98 (L): CB 42.362 42.362 39.546 2.816 RESID 98 (L): H 7.688 7.688 8.121 -0.433 N HA C CA CB H RESID 3 (L): -0.672 ----- -2.986 0.764 -0.540 0.075 RESID 4 (I): 1.052 -0.114 -2.592 0.928 -0.753 0.178 RESID 5 (G): 1.064 ----- -1.520 0.307 ----- -0.124 RESID 6 (F): -1.044 0.185 -2.072 -1.858 0.134 -0.501 RESID 7 (G): 1.511 ----- -3.868 -0.348 ----- 0.122 RESID 8 (Y): -1.619 0.043 -3.446 0.051 -0.455 0.559 RESID 9 (A): 0.320 -0.029 -0.875 0.336 -0.374 -0.564 RESID 10 (A): -1.199 -0.139 -3.264 -0.312 -0.805 0.256 RESID 11 (L): 1.680 -0.053 -2.195 -0.086 0.160 0.105 RESID 12 (V): -2.184 0.060 -2.002 -1.817 0.280 -0.528 RESID 13 (T): 1.860 0.593 -3.056 -0.102 -0.601 -0.007 RESID 14 (F): -1.106 0.131 -2.567 -1.650 -0.375 0.099 RESID 15 (G): 1.442 ----- -3.097 -0.345 ----- -0.539 RESID 16 (S): -0.821 -0.141 ----- -1.122 -0.227 0.012 RESID 17 (I): -0.324 0.223 -3.996 -1.197 0.759 -0.407 RESID 18 (F): -2.246 0.308 -3.449 -2.493 -0.095 -0.716 RESID 19 (G): 1.612 ----- -3.014 0.396 ----- -0.039 RESID 20 (Y): 0.393 0.250 -1.956 0.513 1.961 -0.129 RESID 21 (K): 0.405 0.398 -2.955 -1.999 -0.366 -0.348 RESID 22 (R): -3.249 ----- -1.780 -0.178 -0.128 -0.782 RESID 23 (R): 0.049 -0.264 -2.572 -0.311 -0.580 -0.328 RESID 24 (G): 2.578 ----- -2.366 0.779 ----- 0.098 RESID 25 (G): -0.167 ----- -2.480 -0.195 ----- 0.144 RESID 26 (V): 1.702 -0.026 0.615 0.278 -0.735 0.477 RESID 27 (P): ----- ----- 1.319 -0.688 ----- ----- RESID 28 (S): 2.908 -0.265 ----- 1.167 ----- -0.438 RESID 29 (L): 1.492 0.134 -2.735 -0.855 1.704 0.168 RESID 30 (I): -1.553 0.622 -1.606 -1.722 0.139 -0.475 RESID 31 (A): 0.676 -0.175 -2.741 0.660 0.035 -0.086 RESID 32 (G): -4.066 ----- -1.636 -0.269 ----- -0.217 RESID 33 (L): -0.020 -0.186 -2.255 -1.172 -0.292 -0.287 RESID 34 (F): 0.434 0.063 -2.769 -2.490 -0.164 -0.035 RESID 35 (V): -1.257 -0.084 -2.432 -1.190 0.441 -0.032 RESID 36 (G): 1.102 ----- -1.958 -1.153 ----- -0.094 RESID 37 (C): -1.081 0.144 -2.825 -0.628 32.526 0.214 RESID 38 (L): 0.421 0.056 -1.614 -2.053 0.744 -0.415 RESID 39 (A): -0.198 0.191 -1.621 -1.523 -0.097 -0.171 RESID 40 (G): -0.160 ----- -3.181 -1.335 ----- 0.106 RESID 41 (Y): -0.920 -0.422 -3.514 -1.524 -0.332 -0.665 RESID 42 (G): 2.485 ----- -2.756 0.598 ----- -0.183 RESID 43 (A): -2.717 0.114 -2.875 -1.759 0.188 -0.223 RESID 44 (Y): 2.848 0.130 -3.451 -3.187 -0.226 -0.225 RESID 45 (R): 1.316 -0.470 -3.133 -0.499 -1.321 0.089 RESID 46 (V): -3.432 0.164 -1.956 -1.114 -0.705 -0.734 RESID 47 (S): 2.223 0.379 -1.949 -2.677 0.056 -0.024 RESID 48 (N): -3.276 -0.124 ----- -0.742 0.396 -0.229 RESID 49 (D): -1.319 -0.063 ----- -1.099 -1.229 -0.398 RESID 50 (K): 5.576 0.254 -1.672 -0.578 1.295 -0.440 RESID 51 (R): 1.200 -0.002 -1.502 -0.739 -0.542 -0.097 RESID 52 (D): 0.937 -0.045 -2.484 -1.391 -1.624 -0.102 RESID 53 (V): 3.112 -0.310 -3.696 0.256 -0.214 -0.341 RESID 54 (K): 1.179 0.275 -3.808 -3.798 0.080 0.051 RESID 55 (V): 1.597 0.072 -2.735 -0.634 0.913 0.246 RESID 56 (S): 1.431 0.211 -4.424 -2.396 -0.038 0.282 RESID 57 (L): 0.660 -0.044 -2.458 -0.987 -0.397 -0.111 RESID 58 (F): 0.019 0.398 -2.867 -1.224 -0.275 -0.534 RESID 59 (T): -0.634 0.148 -3.061 -0.233 -0.889 0.066 RESID 60 (A): -0.912 0.197 -3.124 -0.092 -0.466 -0.102 RESID 61 (F): 0.598 0.171 -2.222 -2.051 0.020 -0.568 RESID 62 (F): 2.642 -0.163 -3.002 -1.074 0.058 0.317 RESID 63 (L): -0.398 -0.001 -3.278 -1.772 -0.296 -0.201 RESID 64 (A): -0.964 0.041 -2.085 -0.948 0.011 -0.060 RESID 65 (T): -2.057 0.081 ----- -0.806 -0.646 -0.070 RESID 66 (I): -0.047 0.112 -3.211 0.128 -0.812 -0.613 RESID 67 (M): 0.893 0.039 -3.151 -0.849 -1.075 -0.455 RESID 68 (G): 1.068 ----- -3.035 -0.080 ----- -0.345 RESID 69 (V): 2.858 0.463 ----- -1.169 0.186 -0.627 RESID 70 (R): 3.973 -0.534 ----- -1.184 -0.445 -0.177 RESID 71 (F): 2.487 -0.032 ----- 0.027 -1.440 -0.012 RESID 72 (K): 1.768 ----- ----- -0.288 0.643 -0.284 RESID 73 (R): -0.192 ----- ----- -0.431 -1.897 -0.109 RESID 74 (S): 1.577 ----- ----- 0.460 -1.192 0.135 RESID 75 (K): 0.757 ----- ----- -0.570 0.367 -0.621 RESID 77 (I): -1.502 0.019 ----- 1.544 0.534 -0.791 RESID 78 (M): 2.698 ----- ----- -7.214 1.234 -0.157 RESID 79 (P): ----- -0.416 -1.944 0.417 1.819 ----- RESID 80 (A): 0.875 0.206 -2.725 -1.806 -0.579 -0.006 RESID 81 (G): 0.692 ----- -3.094 -1.339 ----- -0.210 RESID 82 (L): -0.239 0.250 -3.929 -1.894 -0.106 0.270 RESID 83 (V): -3.804 0.387 -4.269 -4.973 0.141 0.121 RESID 84 (A): 3.346 0.159 -4.067 -2.069 0.445 -0.365 RESID 85 (G): -0.574 ----- -4.171 -1.419 ----- 0.345 RESID 86 (L): -0.690 0.294 -5.108 -2.582 1.272 -0.272 RESID 87 (S): 0.240 0.239 -4.425 -5.054 0.976 -0.506 RESID 88 (L): 1.142 0.638 -3.061 -0.225 -0.592 0.524 RESID 89 (M): -3.358 0.243 -2.163 -2.281 -1.839 0.077 RESID 90 (M): 1.890 -0.061 -3.210 -0.727 0.110 -0.499 RESID 91 (I): -1.157 0.143 -3.473 0.457 -0.107 -0.637 RESID 92 (L): 0.968 0.238 -3.037 0.471 -0.777 0.282 RESID 93 (R): -3.669 -0.110 -2.411 0.138 -1.172 -0.366 RESID 94 (L): -1.069 0.006 -2.115 -0.193 -0.647 -0.379 RESID 95 (V): 0.018 -0.265 -2.713 1.270 -0.607 0.327 RESID 96 (L): 0.587 -0.187 -1.086 -0.038 -1.328 0.472 RESID 97 (L): 4.481 0.322 -0.563 0.768 1.212 0.092 RESID 98 (L): 6.676 0.407 -3.774 0.862 2.816 -0.433 DATA CS_STAT_INFO N RMS: 2.022 ppm Count: 94 Average Difference: -0.332 +/- 2.005 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 100 Average Difference: -0.077 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 2.861 ppm Count: 81 Average Difference: 2.671 +/- 1.032 ppm DATA CS_STAT_INFO CA RMS: 1.643 ppm Count: 96 Average Difference: 0.841 +/- 1.419 ppm DATA CS_STAT_INFO CB RMS: 3.759 ppm Count: 81 Average Difference: -0.222 +/- 3.776 ppm DATA CS_STAT_INFO HN RMS: 0.354 ppm Count: 94 Average Difference: 0.154 +/- 0.320 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 122.843 -2.307 RESID 2 (D): CA 55.918 55.918 53.814 2.104 RESID 2 (D): CB 37.959 37.959 42.951 -4.992 RESID 2 (D): H 7.863 7.863 8.451 -0.588 RESID 3 (L): N 121.414 121.414 124.357 -2.943 RESID 3 (L): C 176.162 176.162 178.904 -2.742 RESID 3 (L): CA 57.600 57.600 55.423 2.177 RESID 3 (L): CB 41.657 41.657 42.340 -0.683 RESID 3 (L): H 8.285 8.285 8.639 -0.354 RESID 4 (I): N 118.854 118.854 118.247 0.607 RESID 4 (I): HA 3.740 3.740 3.773 -0.033 RESID 4 (I): C 175.228 175.228 177.814 -2.586 RESID 4 (I): CA 64.500 64.500 63.305 1.195 RESID 4 (I): CB 37.102 37.102 38.441 -1.339 RESID 4 (I): H 8.031 8.031 8.210 -0.179 RESID 5 (G): N 107.478 107.478 106.891 0.587 RESID 5 (G): C 174.424 174.424 175.633 -1.209 RESID 5 (G): CA 47.059 47.059 46.387 0.672 RESID 5 (G): H 8.148 8.148 8.496 -0.348 RESID 6 (F): N 122.774 122.774 123.773 -0.999 RESID 6 (F): HA 4.480 4.480 4.307 0.173 RESID 6 (F): C 175.113 175.113 176.990 -1.877 RESID 6 (F): CA 60.017 60.017 61.936 -1.919 RESID 6 (F): CB 38.774 38.774 38.504 0.270 RESID 6 (F): H 8.194 8.194 7.932 0.262 RESID 7 (G): N 107.938 107.938 106.292 1.646 RESID 7 (G): C 171.838 171.838 175.663 -3.825 RESID 7 (G): CA 47.100 47.100 47.326 -0.226 RESID 7 (G): H 8.697 8.697 8.666 0.031 RESID 8 (Y): N 121.785 121.785 123.599 -1.814 RESID 8 (Y): HA 4.150 4.150 4.141 0.009 RESID 8 (Y): C 174.180 174.180 177.605 -3.425 RESID 8 (Y): CA 61.300 61.300 61.422 -0.122 RESID 8 (Y): CB 37.959 37.959 38.489 -0.530 RESID 8 (Y): H 8.710 8.710 8.193 0.517 RESID 9 (A): N 120.233 120.233 120.617 -0.384 RESID 9 (A): HA 3.950 3.950 4.020 -0.070 RESID 9 (A): C 178.059 178.059 178.892 -0.833 RESID 9 (A): CA 54.872 54.872 54.552 0.320 RESID 9 (A): CB 17.562 17.562 18.171 -0.609 RESID 9 (A): H 7.843 7.843 8.681 -0.838 RESID 10 (A): N 121.797 121.797 122.880 -1.083 RESID 10 (A): HA 3.950 3.950 3.988 -0.038 RESID 10 (A): C 176.191 176.191 179.459 -3.268 RESID 10 (A): CA 54.600 54.600 54.899 -0.299 RESID 10 (A): CB 17.562 17.562 18.328 -0.766 RESID 10 (A): H 8.212 8.212 8.117 0.095 RESID 11 (L): N 119.442 119.442 117.476 1.966 RESID 11 (L): HA 3.937 3.937 3.957 -0.020 RESID 11 (L): C 176.694 176.694 178.711 -2.017 RESID 11 (L): CA 57.800 57.800 57.957 -0.157 RESID 11 (L): CB 41.222 41.222 41.100 0.122 RESID 11 (L): H 8.065 8.065 8.450 -0.385 RESID 12 (V): N 118.323 118.323 120.354 -2.031 RESID 12 (V): HA 3.640 3.640 3.485 0.155 RESID 12 (V): C 176.536 176.536 178.358 -1.822 RESID 12 (V): CA 65.400 65.400 66.794 -1.394 RESID 12 (V): CB 31.135 31.135 31.251 -0.116 RESID 12 (V): H 8.051 8.051 8.247 -0.196 RESID 13 (T): N 118.298 118.298 116.313 1.985 RESID 13 (T): HA 4.660 4.660 4.039 0.621 RESID 13 (T): C 173.734 173.734 176.613 -2.879 RESID 13 (T): CA 66.300 66.300 66.245 0.055 RESID 13 (T): CB 67.775 67.775 68.367 -0.592 RESID 13 (T): H 7.944 7.944 7.909 0.035 RESID 14 (F): N 121.328 121.328 122.657 -1.329 RESID 14 (F): HA 4.340 4.340 4.236 0.104 RESID 14 (F): C 174.783 174.783 177.229 -2.446 RESID 14 (F): CA 60.500 60.500 61.833 -1.333 RESID 14 (F): CB 38.626 38.626 38.865 -0.239 RESID 14 (F): H 8.567 8.567 8.436 0.131 RESID 15 (G): N 106.871 106.871 105.336 1.535 RESID 15 (G): C 172.858 172.858 176.795 -3.937 RESID 15 (G): CA 46.900 46.900 47.150 -0.250 RESID 15 (G): H 8.475 8.475 8.961 -0.486 RESID 16 (S): N 116.214 116.214 118.002 -1.788 RESID 16 (S): HA 4.280 4.280 4.251 0.029 RESID 16 (S): CA 60.300 60.300 61.972 -1.672 RESID 16 (S): CB 62.879 62.879 63.314 -0.435 RESID 16 (S): H 7.963 7.963 7.925 0.038 RESID 17 (I): N 121.024 121.024 121.778 -0.754 RESID 17 (I): HA 3.946 3.946 3.672 0.274 RESID 17 (I): C 173.935 173.935 178.286 -4.351 RESID 17 (I): CA 63.100 63.100 64.547 -1.447 RESID 17 (I): CB 38.107 38.107 38.178 -0.072 RESID 17 (I): H 7.676 7.676 7.927 -0.251 RESID 18 (F): N 117.142 117.142 119.128 -1.986 RESID 18 (F): HA 4.430 4.430 3.951 0.479 RESID 18 (F): C 173.504 173.504 176.391 -2.887 RESID 18 (F): CA 58.500 58.500 60.537 -2.037 RESID 18 (F): CB 38.774 38.774 39.316 -0.542 RESID 18 (F): H 7.703 7.703 8.099 -0.396 RESID 19 (G): N 107.303 107.303 106.462 0.841 RESID 19 (G): C 171.593 171.593 174.399 -2.806 RESID 19 (G): CA 45.600 45.600 45.761 -0.161 RESID 19 (G): H 7.722 7.722 7.753 -0.031 RESID 20 (Y): N 119.862 119.862 117.132 2.730 RESID 20 (Y): HA 4.392 4.392 4.247 0.145 RESID 20 (Y): C 173.174 173.174 174.966 -1.792 RESID 20 (Y): CA 58.500 58.500 58.110 0.390 RESID 20 (Y): CB 38.404 38.404 37.684 0.721 RESID 20 (Y): H 7.880 7.880 8.443 -0.563 RESID 21 (K): N 122.335 122.335 122.166 0.169 RESID 21 (K): HA 4.390 4.390 3.911 0.479 RESID 21 (K): C 173.547 173.547 176.986 -3.439 RESID 21 (K): CA 55.800 55.800 57.002 -1.202 RESID 21 (K): CB 32.396 32.396 32.832 -0.436 RESID 21 (K): H 7.934 7.934 8.248 -0.314 RESID 22 (R): N 120.612 120.612 126.518 -5.906 RESID 22 (R): C 173.547 173.547 176.086 -2.539 RESID 22 (R): CA 55.834 55.834 55.461 0.374 RESID 22 (R): CB 30.101 30.101 29.970 0.131 RESID 22 (R): H 7.905 7.905 8.573 -0.668 RESID 23 (R): N 121.748 121.748 124.520 -2.772 RESID 23 (R): HA 4.310 4.310 4.187 0.123 RESID 23 (R): C 173.863 173.863 176.525 -2.662 RESID 23 (R): CA 55.800 55.800 56.983 -1.183 RESID 23 (R): CB 30.245 30.245 30.756 -0.510 RESID 23 (R): H 8.175 8.175 8.260 -0.085 RESID 24 (G): N 109.528 109.528 103.732 5.796 RESID 24 (G): C 171.752 171.752 173.754 -2.002 RESID 24 (G): CA 44.900 44.900 44.824 0.076 RESID 24 (G): H 8.264 8.264 7.478 0.786 RESID 25 (G): N 108.563 108.563 110.056 -1.493 RESID 25 (G): C 171.701 171.701 174.275 -2.574 RESID 25 (G): CA 44.600 44.600 45.894 -1.294 RESID 25 (G): H 8.208 8.208 7.803 0.405 RESID 26 (V): N 121.164 121.164 121.516 -0.352 RESID 26 (V): HA 4.010 4.010 4.159 -0.149 RESID 26 (V): C 175.888 175.888 174.578 1.310 RESID 26 (V): CA 63.900 63.900 63.638 0.262 RESID 26 (V): CB 30.690 30.690 31.438 -0.748 RESID 26 (V): H 8.485 8.485 8.427 0.058 RESID 27 (P): C 177.660 177.660 176.275 1.385 RESID 27 (P): CA 61.847 61.847 62.934 -1.087 RESID 28 (S): N 116.023 116.023 118.278 -2.255 RESID 28 (S): HA 4.280 4.280 4.340 -0.060 RESID 28 (S): CA 61.100 61.100 59.951 1.149 RESID 28 (S): H 7.948 7.948 8.662 -0.714 RESID 29 (L): N 124.029 124.029 121.988 2.041 RESID 29 (L): HA 4.170 4.170 4.264 -0.094 RESID 29 (L): C 176.132 176.132 178.827 -2.695 RESID 29 (L): CA 57.500 57.500 58.065 -0.564 RESID 29 (L): CB 42.038 42.038 40.929 1.109 RESID 29 (L): H 8.201 8.201 7.948 0.253 RESID 30 (I): N 117.098 117.098 119.643 -2.545 RESID 30 (I): HA 4.370 4.370 3.797 0.573 RESID 30 (I): C 176.478 176.478 177.823 -1.345 RESID 30 (I): CA 63.079 63.079 63.796 -0.717 RESID 30 (I): CB 36.973 36.973 36.898 0.075 RESID 30 (I): H 7.662 7.662 8.181 -0.519 RESID 31 (A): N 122.447 122.447 121.991 0.456 RESID 31 (A): HA 4.034 4.034 4.078 -0.044 RESID 31 (A): C 177.067 177.067 179.767 -2.700 RESID 31 (A): CA 55.962 55.962 55.342 0.620 RESID 31 (A): CB 17.856 17.856 18.124 -0.268 RESID 31 (A): H 8.096 8.096 7.668 0.428 RESID 32 (G): N 104.056 104.056 107.677 -3.621 RESID 32 (G): C 174.251 174.251 175.856 -1.605 RESID 32 (G): CA 46.500 46.500 46.818 -0.318 RESID 32 (G): H 8.123 8.123 8.215 -0.092 RESID 33 (L): N 123.250 123.250 123.303 -0.053 RESID 33 (L): HA 3.857 3.857 3.971 -0.114 RESID 33 (L): C 176.033 176.033 178.529 -2.496 RESID 33 (L): CA 56.668 56.668 58.184 -1.516 RESID 33 (L): CB 41.721 41.721 42.036 -0.315 RESID 33 (L): H 7.914 7.914 8.161 -0.247 RESID 34 (F): N 119.757 119.757 118.951 0.806 RESID 34 (F): HA 4.200 4.200 4.032 0.168 RESID 34 (F): C 174.374 174.374 177.485 -3.111 RESID 34 (F): CA 59.876 59.876 62.326 -2.450 RESID 34 (F): CB 38.834 38.834 39.056 -0.222 RESID 34 (F): H 8.287 8.287 8.275 0.012 RESID 35 (V): N 117.791 117.791 118.511 -0.720 RESID 35 (V): HA 3.610 3.610 3.624 -0.014 RESID 35 (V): C 176.205 176.205 178.254 -2.049 RESID 35 (V): CA 64.559 64.559 66.852 -2.293 RESID 35 (V): CB 31.432 31.432 31.573 -0.141 RESID 35 (V): H 8.235 8.235 8.451 -0.216 RESID 36 (G): N 108.551 108.551 105.744 2.807 RESID 36 (G): C 173.749 173.749 175.626 -1.877 RESID 36 (G): CA 46.083 46.083 47.059 -0.976 RESID 36 (G): H 8.178 8.178 8.502 -0.324 RESID 37 (C): N 121.173 121.173 122.441 -1.268 RESID 37 (C): HA 4.180 4.180 4.186 -0.006 RESID 37 (C): C 173.710 173.710 176.532 -2.822 RESID 37 (C): CA 63.000 63.000 63.318 -0.318 RESID 37 (C): CB 60.283 60.283 27.519 32.764 RESID 37 (C): H 8.253 8.253 7.667 0.586 RESID 38 (L): N 120.283 120.283 120.837 -0.554 RESID 38 (L): HA 4.060 4.060 4.061 -0.001 RESID 38 (L): C 176.679 176.679 178.301 -1.622 RESID 38 (L): CA 56.027 56.027 58.341 -2.314 RESID 38 (L): CB 41.464 41.464 40.927 0.537 RESID 38 (L): H 7.965 7.965 8.420 -0.455 RESID 39 (A): N 122.249 122.249 121.904 0.345 RESID 39 (A): HA 4.142 4.142 3.994 0.148 RESID 39 (A): C 177.915 177.915 179.703 -1.788 RESID 39 (A): CA 53.717 53.717 55.580 -1.863 RESID 39 (A): CB 17.985 17.985 17.829 0.156 RESID 39 (A): H 8.066 8.066 8.489 -0.423 RESID 40 (G): N 107.377 107.377 107.042 0.335 RESID 40 (G): C 172.527 172.527 175.758 -3.231 RESID 40 (G): CA 45.450 45.450 46.844 -1.395 RESID 40 (G): H 8.172 8.172 8.024 0.148 RESID 41 (Y): N 122.409 122.409 123.688 -1.279 RESID 41 (Y): HA 3.799 3.799 3.988 -0.189 RESID 41 (Y): C 174.208 174.208 177.602 -3.394 RESID 41 (Y): CA 59.245 59.245 61.228 -1.983 RESID 41 (Y): CB 37.936 37.936 38.562 -0.626 RESID 41 (Y): H 7.800 7.800 8.375 -0.575 RESID 42 (G): N 106.935 106.935 105.996 0.939 RESID 42 (G): C 172.642 172.642 175.506 -2.864 RESID 42 (G): CA 46.265 46.265 45.759 0.506 RESID 42 (G): H 8.199 8.199 8.156 0.043 RESID 43 (A): N 123.018 123.018 126.274 -3.256 RESID 43 (A): HA 4.150 4.150 4.076 0.074 RESID 43 (A): C 176.398 176.398 179.853 -3.455 RESID 43 (A): CA 52.883 52.883 54.536 -1.653 RESID 43 (A): CB 18.241 18.241 18.161 0.080 RESID 43 (A): H 7.758 7.758 8.387 -0.629 RESID 44 (Y): N 119.664 119.664 120.190 -0.526 RESID 44 (Y): HA 4.318 4.318 4.036 0.282 RESID 44 (Y): C 174.180 174.180 177.550 -3.370 RESID 44 (Y): CA 58.593 58.593 61.547 -2.954 RESID 44 (Y): CB 38.192 38.192 38.511 -0.320 RESID 44 (Y): H 7.920 7.920 8.274 -0.354 RESID 45 (R): N 119.516 119.516 114.651 4.865 RESID 45 (R): HA 3.930 3.930 4.513 -0.583 RESID 45 (R): C 174.423 174.423 176.319 -1.896 RESID 45 (R): CA 56.027 56.027 56.092 -0.065 RESID 45 (R): CB 30.173 30.173 32.043 -1.870 RESID 45 (R): H 7.956 7.956 8.008 -0.052 RESID 46 (V): N 116.437 116.437 119.384 -2.947 RESID 46 (V): HA 4.060 4.060 4.179 -0.119 RESID 46 (V): C 173.806 173.806 174.794 -0.988 RESID 46 (V): CA 62.300 62.300 62.361 -0.061 RESID 46 (V): CB 31.521 31.521 33.190 -1.669 RESID 46 (V): H 7.489 7.489 8.350 -0.861 RESID 47 (S): N 117.185 117.185 113.762 3.423 RESID 47 (S): HA 4.401 4.401 4.424 -0.023 RESID 47 (S): C 172.074 172.074 175.611 -3.537 RESID 47 (S): CA 58.133 58.133 59.919 -1.786 RESID 47 (S): CB 63.468 63.468 63.774 -0.306 RESID 47 (S): H 7.728 7.728 7.766 -0.038 RESID 48 (N): N 121.049 121.049 124.793 -3.744 RESID 48 (N): HA 4.590 4.590 4.414 0.176 RESID 48 (N): CA 53.600 53.600 56.426 -2.826 RESID 48 (N): CB 38.641 38.641 37.060 1.581 RESID 48 (N): H 8.228 8.228 9.466 -1.238 RESID 49 (D): N 120.276 120.276 122.405 -2.129 RESID 49 (D): HA 4.530 4.530 4.552 -0.022 RESID 49 (D): CA 54.202 54.202 55.409 -1.207 RESID 49 (D): CB 40.374 40.374 41.753 -1.379 RESID 49 (D): H 8.192 8.192 8.446 -0.254 RESID 50 (K): N 120.660 120.660 116.271 4.389 RESID 50 (K): HA 4.200 4.200 4.512 -0.312 RESID 50 (K): C 173.474 173.474 174.495 -1.021 RESID 50 (K): CA 56.300 56.300 54.797 1.503 RESID 50 (K): CB 32.034 32.034 35.984 -3.950 RESID 50 (K): H 8.003 8.003 7.598 0.405 RESID 51 (R): N 121.278 121.278 118.674 2.604 RESID 51 (R): HA 4.200 4.200 4.062 0.138 RESID 51 (R): C 173.303 173.303 175.234 -1.931 RESID 51 (R): CA 56.283 56.283 58.010 -1.727 RESID 51 (R): CB 30.238 30.238 30.542 -0.304 RESID 51 (R): H 8.091 8.091 8.468 -0.377 RESID 52 (D): N 121.185 121.185 117.261 3.924 RESID 52 (D): HA 4.615 4.615 4.722 -0.107 RESID 52 (D): C 173.777 173.777 177.309 -3.532 RESID 52 (D): CA 53.979 53.979 55.851 -1.872 RESID 52 (D): CB 40.245 40.245 42.012 -1.767 RESID 52 (D): H 8.261 8.261 8.569 -0.308 RESID 53 (V): N 121.902 121.902 120.024 1.878 RESID 53 (V): HA 3.950 3.950 3.978 -0.028 RESID 53 (V): C 173.279 173.279 177.273 -3.994 RESID 53 (V): CA 63.176 63.176 65.515 -2.339 RESID 53 (V): CB 32.099 32.099 32.291 -0.192 RESID 53 (V): H 7.997 7.997 8.231 -0.234 RESID 54 (K): N 123.522 123.522 120.771 2.751 RESID 54 (K): HA 4.260 4.260 4.184 0.076 RESID 54 (K): C 174.481 174.481 178.796 -4.315 RESID 54 (K): CA 56.347 56.347 59.502 -3.155 RESID 54 (K): CB 32.099 32.099 31.546 0.553 RESID 54 (K): H 8.054 8.054 8.307 -0.253 RESID 55 (V): N 120.647 120.647 118.094 2.553 RESID 55 (V): HA 3.947 3.947 3.954 -0.007 RESID 55 (V): C 174.955 174.955 177.774 -2.819 RESID 55 (V): CA 64.600 64.600 64.959 -0.359 RESID 55 (V): CB 31.877 31.877 31.102 0.774 RESID 55 (V): H 8.225 8.225 8.122 0.103 RESID 56 (S): N 117.785 117.785 116.606 1.179 RESID 56 (S): HA 4.390 4.390 4.264 0.126 RESID 56 (S): C 172.300 172.300 176.781 -4.481 RESID 56 (S): CA 60.000 60.000 62.030 -2.030 RESID 56 (S): CB 62.879 62.879 62.908 -0.029 RESID 56 (S): H 8.260 8.260 7.557 0.703 RESID 57 (L): N 123.318 123.318 122.544 0.774 RESID 57 (L): HA 4.090 4.090 4.137 -0.047 RESID 57 (L): C 175.932 175.932 178.543 -2.611 RESID 57 (L): CA 57.502 57.502 58.504 -1.002 RESID 57 (L): CB 41.721 41.721 42.117 -0.397 RESID 57 (L): H 8.091 8.091 8.168 -0.077 RESID 58 (F): N 118.020 118.020 117.825 0.195 RESID 58 (F): HA 4.330 4.330 4.068 0.262 RESID 58 (F): C 174.912 174.912 178.479 -3.567 RESID 58 (F): CA 60.600 60.600 62.318 -1.718 RESID 58 (F): CB 38.552 38.552 38.373 0.179 RESID 58 (F): H 8.066 8.066 8.922 -0.856 RESID 59 (T): N 115.324 115.324 116.095 -0.771 RESID 59 (T): HA 4.310 4.310 4.130 0.180 RESID 59 (T): C 173.380 173.380 176.316 -2.936 RESID 59 (T): CA 66.313 66.313 67.353 -1.040 RESID 59 (T): CB 67.700 67.700 68.930 -1.230 RESID 59 (T): H 8.287 8.287 8.554 -0.267 RESID 60 (A): N 123.621 123.621 125.022 -1.401 RESID 60 (A): HA 4.280 4.280 4.006 0.274 RESID 60 (A): C 176.978 176.978 179.336 -2.358 RESID 60 (A): CA 55.100 55.100 55.428 -0.328 RESID 60 (A): CB 17.728 17.728 18.358 -0.630 RESID 60 (A): H 7.983 7.983 8.418 -0.435 RESID 61 (F): N 118.520 118.520 118.341 0.179 RESID 61 (F): HA 4.260 4.260 4.141 0.119 RESID 61 (F): C 175.369 175.369 177.539 -2.170 RESID 61 (F): CA 60.179 60.179 62.235 -2.056 RESID 61 (F): CB 38.706 38.706 39.241 -0.535 RESID 61 (F): H 8.007 8.007 8.921 -0.914 RESID 62 (F): N 122.314 122.314 120.145 2.169 RESID 62 (F): HA 4.000 4.000 4.277 -0.277 RESID 62 (F): C 174.697 174.697 177.480 -2.783 RESID 62 (F): CA 60.517 60.517 62.394 -1.877 RESID 62 (F): CB 38.770 38.770 38.842 -0.072 RESID 62 (F): H 8.546 8.546 8.244 0.302 RESID 63 (L): N 119.399 119.399 120.404 -1.005 RESID 63 (L): HA 3.870 3.870 3.958 -0.088 RESID 63 (L): C 175.774 175.774 178.787 -3.013 RESID 63 (L): CA 56.925 56.925 58.790 -1.865 RESID 63 (L): CB 41.207 41.207 41.525 -0.318 RESID 63 (L): H 8.396 8.396 8.893 -0.497 RESID 64 (A): N 120.221 120.221 120.893 -0.672 RESID 64 (A): HA 3.960 3.960 3.950 0.010 RESID 64 (A): C 177.267 177.267 179.613 -2.346 RESID 64 (A): CA 54.600 54.600 55.254 -0.654 RESID 64 (A): CB 17.784 17.784 17.905 -0.121 RESID 64 (A): H 8.025 8.025 8.109 -0.084 RESID 65 (T): N 113.648 113.648 115.842 -2.194 RESID 65 (T): HA 3.980 3.980 3.940 0.040 RESID 65 (T): CA 66.291 66.291 66.588 -0.297 RESID 65 (T): CB 67.914 67.914 68.644 -0.730 RESID 65 (T): H 7.717 7.717 7.677 0.040 RESID 66 (I): N 120.291 120.291 121.310 -1.019 RESID 66 (I): HA 3.740 3.740 3.573 0.167 RESID 66 (I): C 174.951 174.951 178.280 -3.329 RESID 66 (I): CA 64.880 64.880 64.874 0.006 RESID 66 (I): CB 37.166 37.166 38.094 -0.928 RESID 66 (I): H 7.738 7.738 8.382 -0.644 RESID 67 (M): N 117.618 117.618 118.136 -0.518 RESID 67 (M): HA 4.220 4.220 4.030 0.190 RESID 67 (M): C 175.142 175.142 177.769 -2.627 RESID 67 (M): CA 56.723 56.723 57.967 -1.244 RESID 67 (M): CB 31.951 31.951 33.064 -1.113 RESID 67 (M): H 7.823 7.823 8.405 -0.582 RESID 68 (G): N 107.110 107.110 105.112 1.998 RESID 68 (G): C 172.260 172.260 175.746 -3.486 RESID 68 (G): CA 45.800 45.800 46.241 -0.441 RESID 68 (G): H 7.937 7.937 8.282 -0.345 RESID 69 (V): N 120.431 120.431 117.464 2.967 RESID 69 (V): HA 4.220 4.220 3.660 0.560 RESID 69 (V): CA 63.900 63.900 64.940 -1.040 RESID 69 (V): CB 31.506 31.506 31.898 -0.392 RESID 69 (V): H 7.697 7.697 8.178 -0.481 RESID 70 (R): N 121.420 121.420 118.372 3.048 RESID 70 (R): HA 3.810 3.810 4.510 -0.700 RESID 70 (R): CA 56.400 56.400 55.279 1.121 RESID 70 (R): CB 30.097 30.097 30.388 -0.291 RESID 70 (R): H 7.889 7.889 7.719 0.170 RESID 71 (F): N 119.949 119.949 124.665 -4.716 RESID 71 (F): HA 4.510 4.510 4.375 0.135 RESID 71 (F): CA 58.600 58.600 59.416 -0.817 RESID 71 (F): CB 39.145 39.145 39.797 -0.652 RESID 71 (F): H 8.101 8.101 8.555 -0.454 RESID 72 (K): N 122.193 122.193 126.004 -3.811 RESID 72 (K): CA 56.800 56.800 54.684 2.116 RESID 72 (K): CB 32.322 32.322 34.669 -2.347 RESID 72 (K): H 8.090 8.090 7.537 0.553 RESID 73 (R): N 119.650 119.650 119.587 0.063 RESID 73 (R): CA 56.089 56.089 57.364 -1.275 RESID 73 (R): CB 30.171 30.171 30.654 -0.483 RESID 73 (R): H 8.052 8.052 8.159 -0.107 RESID 74 (S): N 115.734 115.734 112.030 3.704 RESID 74 (S): CA 58.355 58.355 58.113 0.242 RESID 74 (S): CB 63.404 63.404 63.257 0.147 RESID 74 (S): H 7.912 7.912 7.609 0.303 RESID 75 (K): N 122.370 122.370 123.508 -1.138 RESID 75 (K): CA 56.135 56.135 56.502 -0.367 RESID 75 (K): CB 32.175 32.175 33.144 -0.969 RESID 75 (K): H 8.067 8.067 7.878 0.189 RESID 77 (I): N 119.592 119.592 116.084 3.508 RESID 77 (I): HA 3.810 3.810 4.021 -0.211 RESID 77 (I): CA 64.900 64.900 61.882 3.018 RESID 77 (I): CB 39.145 39.145 38.382 0.763 RESID 77 (I): H 7.837 7.837 8.341 -0.504 RESID 78 (M): N 121.645 121.645 120.407 1.238 RESID 78 (M): CA 52.982 52.982 58.414 -5.432 RESID 78 (M): CB 32.173 32.173 30.831 1.342 RESID 78 (M): H 7.950 7.950 8.122 -0.172 RESID 79 (P): HA 4.140 4.140 4.590 -0.450 RESID 79 (P): C 173.921 173.921 176.421 -2.500 RESID 79 (P): CA 62.800 62.800 62.275 0.525 RESID 79 (P): CB 31.136 31.136 29.208 1.928 RESID 80 (A): N 124.431 124.431 125.171 -0.740 RESID 80 (A): HA 4.400 4.400 3.990 0.410 RESID 80 (A): C 176.234 176.234 179.215 -2.981 RESID 80 (A): CA 53.300 53.300 55.859 -2.559 RESID 80 (A): CB 18.498 18.498 18.616 -0.118 RESID 80 (A): H 8.320 8.320 8.445 -0.125 RESID 81 (G): N 106.834 106.834 105.561 1.273 RESID 81 (G): C 172.398 172.398 176.214 -3.816 RESID 81 (G): CA 45.600 45.600 46.453 -0.853 RESID 81 (G): H 8.458 8.458 8.727 -0.269 RESID 82 (L): N 121.043 121.043 122.278 -1.235 RESID 82 (L): HA 4.200 4.200 3.973 0.227 RESID 82 (L): C 174.783 174.783 178.927 -4.144 RESID 82 (L): CA 56.300 56.300 57.687 -1.387 RESID 82 (L): CB 42.106 42.106 42.241 -0.135 RESID 82 (L): H 7.687 7.687 7.619 0.068 RESID 83 (V): N 114.737 114.737 118.569 -3.832 RESID 83 (V): HA 3.980 3.980 3.591 0.389 RESID 83 (V): C 173.634 173.634 177.565 -3.931 RESID 83 (V): CA 62.400 62.400 67.097 -4.697 RESID 83 (V): CB 31.585 31.585 31.465 0.120 RESID 83 (V): H 7.602 7.602 8.540 -0.938 RESID 84 (A): N 124.320 124.320 121.286 3.034 RESID 84 (A): HA 4.150 4.150 4.002 0.148 RESID 84 (A): C 175.746 175.746 179.966 -4.220 RESID 84 (A): CA 53.300 53.300 55.350 -2.050 RESID 84 (A): CB 18.241 18.241 17.933 0.308 RESID 84 (A): H 7.891 7.891 8.122 -0.231 RESID 85 (G): N 106.807 106.807 107.162 -0.355 RESID 85 (G): C 171.752 171.752 175.772 -4.020 RESID 85 (G): CA 45.249 45.249 46.555 -1.306 RESID 85 (G): H 8.204 8.204 8.129 0.075 RESID 86 (L): N 121.266 121.266 123.038 -1.772 RESID 86 (L): HA 4.380 4.380 4.193 0.187 RESID 86 (L): C 173.702 173.702 179.009 -5.307 RESID 86 (L): CA 55.000 55.000 57.502 -2.502 RESID 86 (L): CB 42.298 42.298 41.400 0.898 RESID 86 (L): H 7.718 7.718 7.999 -0.281 RESID 87 (S): N 115.658 115.658 115.616 0.042 RESID 87 (S): HA 4.370 4.370 4.200 0.170 RESID 87 (S): C 172.479 172.479 176.852 -4.373 RESID 87 (S): CA 57.200 57.200 62.274 -5.074 RESID 87 (S): CB 64.174 64.174 63.055 1.119 RESID 87 (S): H 7.659 7.659 8.154 -0.495 RESID 88 (L): N 123.720 123.720 123.336 0.384 RESID 88 (L): HA 4.600 4.600 3.961 0.639 RESID 88 (L): C 175.932 175.932 179.032 -3.100 RESID 88 (L): CA 57.600 57.600 58.396 -0.796 RESID 88 (L): CB 41.400 41.400 41.981 -0.581 RESID 88 (L): H 8.733 8.733 8.165 0.568 RESID 89 (M): N 116.684 116.684 118.588 -1.904 RESID 89 (M): HA 4.280 4.280 4.119 0.161 RESID 89 (M): C 175.789 175.789 178.192 -2.403 RESID 89 (M): CA 56.915 56.915 57.386 -0.471 RESID 89 (M): CB 31.007 31.007 31.983 -0.976 RESID 89 (M): H 8.342 8.342 8.444 -0.102 RESID 90 (M): N 119.182 119.182 119.659 -0.477 RESID 90 (M): HA 4.110 4.110 4.106 0.004 RESID 90 (M): C 175.588 175.588 179.053 -3.465 RESID 90 (M): CA 57.951 57.951 59.136 -1.185 RESID 90 (M): CB 32.226 32.226 32.340 -0.114 RESID 90 (M): H 7.720 7.720 8.050 -0.330 RESID 91 (I): N 119.077 119.077 119.878 -0.801 RESID 91 (I): HA 4.110 4.110 3.809 0.301 RESID 91 (I): C 174.634 174.634 177.431 -2.797 RESID 91 (I): CA 64.100 64.100 64.755 -0.655 RESID 91 (I): CB 37.143 37.143 38.190 -1.047 RESID 91 (I): H 7.662 7.662 8.491 -0.829 RESID 92 (L): N 119.646 119.646 120.961 -1.315 RESID 92 (L): HA 4.530 4.530 3.944 0.586 RESID 92 (L): C 175.430 175.430 178.577 -3.147 RESID 92 (L): CA 57.800 57.800 58.082 -0.282 RESID 92 (L): CB 40.758 40.758 41.863 -1.105 RESID 92 (L): H 8.142 8.142 8.060 0.082 RESID 93 (R): N 116.394 116.394 117.448 -1.054 RESID 93 (R): HA 4.140 4.140 4.223 -0.083 RESID 93 (R): C 175.961 175.961 178.360 -2.399 RESID 93 (R): CA 59.100 59.100 57.918 1.182 RESID 93 (R): CB 29.404 29.404 30.900 -1.496 RESID 93 (R): H 7.893 7.893 8.221 -0.328 RESID 94 (L): N 119.114 119.114 121.954 -2.840 RESID 94 (L): HA 4.110 4.110 4.162 -0.052 RESID 94 (L): C 175.889 175.889 179.304 -3.415 RESID 94 (L): CA 57.300 57.300 57.546 -0.246 RESID 94 (L): CB 41.296 41.296 41.797 -0.501 RESID 94 (L): H 7.622 7.622 7.947 -0.325 RESID 95 (V): N 117.704 117.704 121.065 -3.361 RESID 95 (V): HA 3.530 3.530 3.782 -0.252 RESID 95 (V): C 175.042 175.042 177.141 -2.099 RESID 95 (V): CA 66.419 66.419 65.980 0.439 RESID 95 (V): CB 31.357 31.357 31.996 -0.639 RESID 95 (V): H 8.026 8.026 8.446 -0.420 RESID 96 (L): N 117.185 117.185 114.899 2.286 RESID 96 (L): HA 3.980 3.980 4.682 -0.702 RESID 96 (L): C 176.579 176.579 176.473 0.106 RESID 96 (L): CA 56.800 56.800 53.703 3.097 RESID 96 (L): CB 40.951 40.951 41.488 -0.537 RESID 96 (L): H 7.893 7.893 7.654 0.239 RESID 97 (L): N 118.471 118.471 120.287 -1.816 RESID 97 (L): HA 4.180 4.180 3.891 0.289 RESID 97 (L): C 175.802 175.802 176.186 -0.384 RESID 97 (L): CA 56.300 56.300 55.489 0.811 RESID 97 (L): CB 41.592 41.592 40.573 1.019 RESID 97 (L): H 7.545 7.545 7.503 0.042 RESID 98 (L): N 118.162 118.162 110.580 7.582 RESID 98 (L): HA 4.230 4.230 3.888 0.342 RESID 98 (L): C 174.174 174.174 176.292 -2.118 RESID 98 (L): CA 56.283 56.283 55.514 0.769 RESID 98 (L): CB 42.362 42.362 39.261 3.100 RESID 98 (L): H 7.688 7.688 7.821 -0.133 N HA C CA CB H RESID 3 (L): -2.943 ----- -2.742 2.177 -0.683 -0.354 RESID 4 (I): 0.607 -0.033 -2.586 1.195 -1.339 -0.179 RESID 5 (G): 0.587 ----- -1.209 0.672 ----- -0.348 RESID 6 (F): -0.999 0.173 -1.877 -1.919 0.270 0.262 RESID 7 (G): 1.646 ----- -3.825 -0.226 ----- 0.031 RESID 8 (Y): -1.814 0.009 -3.425 -0.122 -0.530 0.517 RESID 9 (A): -0.384 -0.070 -0.833 0.320 -0.609 -0.838 RESID 10 (A): -1.083 -0.038 -3.268 -0.299 -0.766 0.095 RESID 11 (L): 1.966 -0.020 -2.017 -0.157 0.122 -0.385 RESID 12 (V): -2.031 0.155 -1.822 -1.394 -0.116 -0.196 RESID 13 (T): 1.985 0.621 -2.879 0.055 -0.592 0.035 RESID 14 (F): -1.329 0.104 -2.446 -1.333 -0.239 0.131 RESID 15 (G): 1.535 ----- -3.937 -0.250 ----- -0.486 RESID 16 (S): -1.788 0.029 ----- -1.672 -0.435 0.038 RESID 17 (I): -0.754 0.274 -4.351 -1.447 -0.072 -0.251 RESID 18 (F): -1.986 0.479 -2.887 -2.037 -0.542 -0.396 RESID 19 (G): 0.841 ----- -2.806 -0.161 ----- -0.031 RESID 20 (Y): 2.730 0.145 -1.792 0.390 0.721 -0.563 RESID 21 (K): 0.169 0.479 -3.439 -1.202 -0.436 -0.314 RESID 22 (R): -5.906 ----- -2.539 0.374 0.131 -0.668 RESID 23 (R): -2.772 0.123 -2.662 -1.183 -0.510 -0.085 RESID 24 (G): 5.796 ----- -2.002 0.076 ----- 0.786 RESID 25 (G): -1.493 ----- -2.574 -1.294 ----- 0.405 RESID 26 (V): -0.352 -0.149 1.310 0.262 -0.748 0.058 RESID 27 (P): ----- ----- 1.385 -1.087 ----- ----- RESID 28 (S): -2.255 -0.060 ----- 1.149 ----- -0.714 RESID 29 (L): 2.041 -0.094 -2.695 -0.564 1.109 0.253 RESID 30 (I): -2.545 0.573 -1.345 -0.717 0.075 -0.519 RESID 31 (A): 0.456 -0.044 -2.700 0.620 -0.268 0.428 RESID 32 (G): -3.621 ----- -1.605 -0.318 ----- -0.092 RESID 33 (L): -0.053 -0.114 -2.496 -1.516 -0.315 -0.247 RESID 34 (F): 0.806 0.168 -3.111 -2.450 -0.222 0.012 RESID 35 (V): -0.720 -0.014 -2.049 -2.293 -0.141 -0.216 RESID 36 (G): 2.807 ----- -1.877 -0.976 ----- -0.324 RESID 37 (C): -1.268 -0.006 -2.822 -0.318 32.764 0.586 RESID 38 (L): -0.554 -0.001 -1.622 -2.314 0.537 -0.455 RESID 39 (A): 0.345 0.148 -1.788 -1.863 0.156 -0.423 RESID 40 (G): 0.335 ----- -3.231 -1.395 ----- 0.148 RESID 41 (Y): -1.279 -0.189 -3.394 -1.983 -0.626 -0.575 RESID 42 (G): 0.939 ----- -2.864 0.506 ----- 0.043 RESID 43 (A): -3.256 0.074 -3.455 -1.653 0.080 -0.629 RESID 44 (Y): -0.526 0.282 -3.370 -2.954 -0.320 -0.354 RESID 45 (R): 4.865 -0.583 -1.896 -0.065 -1.870 -0.052 RESID 46 (V): -2.947 -0.119 -0.988 -0.061 -1.669 -0.861 RESID 47 (S): 3.423 -0.023 -3.537 -1.786 -0.306 -0.038 RESID 48 (N): -3.744 0.176 ----- -2.826 1.581 -1.238 RESID 49 (D): -2.129 -0.022 ----- -1.207 -1.379 -0.254 RESID 50 (K): 4.389 -0.312 -1.021 1.503 -3.950 0.405 RESID 51 (R): 2.604 0.138 -1.931 -1.727 -0.304 -0.377 RESID 52 (D): 3.924 -0.107 -3.532 -1.872 -1.767 -0.308 RESID 53 (V): 1.878 -0.028 -3.994 -2.339 -0.192 -0.234 RESID 54 (K): 2.751 0.076 -4.315 -3.155 0.553 -0.253 RESID 55 (V): 2.553 -0.007 -2.819 -0.359 0.774 0.103 RESID 56 (S): 1.179 0.126 -4.481 -2.030 -0.029 0.703 RESID 57 (L): 0.774 -0.047 -2.611 -1.002 -0.397 -0.077 RESID 58 (F): 0.195 0.262 -3.567 -1.718 0.179 -0.856 RESID 59 (T): -0.771 0.180 -2.936 -1.040 -1.230 -0.267 RESID 60 (A): -1.401 0.274 -2.358 -0.328 -0.630 -0.435 RESID 61 (F): 0.179 0.119 -2.170 -2.056 -0.535 -0.914 RESID 62 (F): 2.169 -0.277 -2.783 -1.877 -0.072 0.302 RESID 63 (L): -1.005 -0.088 -3.013 -1.865 -0.318 -0.497 RESID 64 (A): -0.672 0.010 -2.346 -0.654 -0.121 -0.084 RESID 65 (T): -2.194 0.040 ----- -0.297 -0.730 0.040 RESID 66 (I): -1.019 0.167 -3.329 0.006 -0.928 -0.644 RESID 67 (M): -0.518 0.190 -2.627 -1.244 -1.113 -0.582 RESID 68 (G): 1.998 ----- -3.486 -0.441 ----- -0.345 RESID 69 (V): 2.967 0.560 ----- -1.040 -0.392 -0.481 RESID 70 (R): 3.048 -0.700 ----- 1.121 -0.291 0.170 RESID 71 (F): -4.716 0.135 ----- -0.817 -0.652 -0.454 RESID 72 (K): -3.811 ----- ----- 2.116 -2.347 0.553 RESID 73 (R): 0.063 ----- ----- -1.275 -0.483 -0.107 RESID 74 (S): 3.704 ----- ----- 0.242 0.147 0.303 RESID 75 (K): -1.138 ----- ----- -0.367 -0.969 0.189 RESID 77 (I): 3.508 -0.211 ----- 3.018 0.763 -0.504 RESID 78 (M): 1.238 ----- ----- -5.432 1.342 -0.172 RESID 79 (P): ----- -0.450 -2.500 0.525 1.928 ----- RESID 80 (A): -0.740 0.410 -2.981 -2.559 -0.118 -0.125 RESID 81 (G): 1.273 ----- -3.816 -0.853 ----- -0.269 RESID 82 (L): -1.235 0.227 -4.144 -1.387 -0.135 0.068 RESID 83 (V): -3.832 0.389 -3.931 -4.697 0.120 -0.938 RESID 84 (A): 3.034 0.148 -4.220 -2.050 0.308 -0.231 RESID 85 (G): -0.355 ----- -4.020 -1.306 ----- 0.075 RESID 86 (L): -1.772 0.187 -5.307 -2.502 0.898 -0.281 RESID 87 (S): 0.042 0.170 -4.373 -5.074 1.119 -0.495 RESID 88 (L): 0.384 0.639 -3.100 -0.796 -0.581 0.568 RESID 89 (M): -1.904 0.161 -2.403 -0.471 -0.976 -0.102 RESID 90 (M): -0.477 0.004 -3.465 -1.185 -0.114 -0.330 RESID 91 (I): -0.801 0.301 -2.797 -0.655 -1.047 -0.829 RESID 92 (L): -1.315 0.586 -3.147 -0.282 -1.105 0.082 RESID 93 (R): -1.054 -0.083 -2.399 1.182 -1.496 -0.328 RESID 94 (L): -2.840 -0.052 -3.415 -0.246 -0.501 -0.325 RESID 95 (V): -3.361 -0.252 -2.099 0.439 -0.639 -0.420 RESID 96 (L): 2.286 -0.702 0.106 3.097 -0.537 0.239 RESID 97 (L): -1.816 0.289 -0.384 0.811 1.019 0.042 RESID 98 (L): 7.582 0.342 -2.118 0.769 3.100 -0.133 DATA CS_STAT_INFO N RMS: 2.390 ppm Count: 94 Average Difference: 0.042 +/- 2.403 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 100 Average Difference: -0.081 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 2.908 ppm Count: 81 Average Difference: 2.665 +/- 1.169 ppm DATA CS_STAT_INFO CA RMS: 1.677 ppm Count: 96 Average Difference: 0.784 +/- 1.490 ppm DATA CS_STAT_INFO CB RMS: 3.810 ppm Count: 81 Average Difference: -0.066 +/- 3.833 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 94 Average Difference: 0.185 +/- 0.391 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 123.296 -2.760 RESID 2 (D): CA 55.918 55.918 53.965 1.953 RESID 2 (D): CB 37.959 37.959 41.735 -3.776 RESID 2 (D): H 7.863 7.863 8.340 -0.477 RESID 3 (L): N 121.414 121.414 121.793 -0.379 RESID 3 (L): C 176.162 176.162 178.430 -2.268 RESID 3 (L): CA 57.600 57.600 55.154 2.446 RESID 3 (L): CB 41.657 41.657 42.473 -0.816 RESID 3 (L): H 8.285 8.285 8.231 0.054 RESID 4 (I): N 118.854 118.854 119.631 -0.777 RESID 4 (I): HA 3.740 3.740 3.796 -0.056 RESID 4 (I): C 175.228 175.228 177.777 -2.549 RESID 4 (I): CA 64.500 64.500 63.058 1.442 RESID 4 (I): CB 37.102 37.102 38.378 -1.276 RESID 4 (I): H 8.031 8.031 8.019 0.012 RESID 5 (G): N 107.478 107.478 107.569 -0.091 RESID 5 (G): C 174.424 174.424 175.871 -1.447 RESID 5 (G): CA 47.059 47.059 46.526 0.533 RESID 5 (G): H 8.148 8.148 8.159 -0.011 RESID 6 (F): N 122.774 122.774 123.983 -1.209 RESID 6 (F): HA 4.480 4.480 4.294 0.186 RESID 6 (F): C 175.113 175.113 177.113 -2.000 RESID 6 (F): CA 60.017 60.017 61.831 -1.813 RESID 6 (F): CB 38.774 38.774 38.512 0.262 RESID 6 (F): H 8.194 8.194 8.533 -0.339 RESID 7 (G): N 107.938 107.938 106.023 1.915 RESID 7 (G): C 171.838 171.838 175.618 -3.780 RESID 7 (G): CA 47.100 47.100 47.341 -0.241 RESID 7 (G): H 8.697 8.697 8.625 0.072 RESID 8 (Y): N 121.785 121.785 123.371 -1.586 RESID 8 (Y): HA 4.150 4.150 4.123 0.027 RESID 8 (Y): C 174.180 174.180 177.416 -3.236 RESID 8 (Y): CA 61.300 61.300 61.129 0.171 RESID 8 (Y): CB 37.959 37.959 38.459 -0.500 RESID 8 (Y): H 8.710 8.710 8.011 0.699 RESID 9 (A): N 120.233 120.233 120.109 0.124 RESID 9 (A): HA 3.950 3.950 3.953 -0.003 RESID 9 (A): C 178.059 178.059 179.205 -1.146 RESID 9 (A): CA 54.872 54.872 54.502 0.370 RESID 9 (A): CB 17.562 17.562 17.754 -0.192 RESID 9 (A): H 7.843 7.843 8.620 -0.777 RESID 10 (A): N 121.797 121.797 122.974 -1.177 RESID 10 (A): HA 3.950 3.950 3.927 0.023 RESID 10 (A): C 176.191 176.191 179.337 -3.146 RESID 10 (A): CA 54.600 54.600 54.859 -0.260 RESID 10 (A): CB 17.562 17.562 18.193 -0.631 RESID 10 (A): H 8.212 8.212 7.956 0.256 RESID 11 (L): N 119.442 119.442 117.320 2.122 RESID 11 (L): HA 3.937 3.937 3.923 0.014 RESID 11 (L): C 176.694 176.694 178.732 -2.038 RESID 11 (L): CA 57.800 57.800 57.792 0.008 RESID 11 (L): CB 41.222 41.222 40.973 0.249 RESID 11 (L): H 8.065 8.065 7.904 0.161 RESID 12 (V): N 118.323 118.323 120.322 -1.999 RESID 12 (V): HA 3.640 3.640 3.409 0.231 RESID 12 (V): C 176.536 176.536 178.389 -1.853 RESID 12 (V): CA 65.400 65.400 66.726 -1.326 RESID 12 (V): CB 31.135 31.135 31.005 0.130 RESID 12 (V): H 8.051 8.051 8.260 -0.209 RESID 13 (T): N 118.298 118.298 116.245 2.053 RESID 13 (T): HA 4.660 4.660 4.023 0.637 RESID 13 (T): C 173.734 173.734 176.614 -2.880 RESID 13 (T): CA 66.300 66.300 66.192 0.108 RESID 13 (T): CB 67.775 67.775 68.387 -0.612 RESID 13 (T): H 7.944 7.944 7.887 0.057 RESID 14 (F): N 121.328 121.328 122.467 -1.139 RESID 14 (F): HA 4.340 4.340 4.192 0.148 RESID 14 (F): C 174.783 174.783 177.260 -2.477 RESID 14 (F): CA 60.500 60.500 61.484 -0.984 RESID 14 (F): CB 38.626 38.626 38.712 -0.086 RESID 14 (F): H 8.567 8.567 8.425 0.142 RESID 15 (G): N 106.871 106.871 104.981 1.890 RESID 15 (G): C 172.858 172.858 176.550 -3.692 RESID 15 (G): CA 46.900 46.900 47.127 -0.227 RESID 15 (G): H 8.475 8.475 8.844 -0.369 RESID 16 (S): N 116.214 116.214 117.944 -1.730 RESID 16 (S): HA 4.280 4.280 4.178 0.102 RESID 16 (S): CA 60.300 60.300 61.934 -1.634 RESID 16 (S): CB 62.879 62.879 63.345 -0.466 RESID 16 (S): H 7.963 7.963 7.888 0.075 RESID 17 (I): N 121.024 121.024 122.398 -1.374 RESID 17 (I): HA 3.946 3.946 3.703 0.243 RESID 17 (I): C 173.935 173.935 177.962 -4.027 RESID 17 (I): CA 63.100 63.100 64.628 -1.528 RESID 17 (I): CB 38.107 38.107 38.217 -0.110 RESID 17 (I): H 7.676 7.676 7.927 -0.251 RESID 18 (F): N 117.142 117.142 117.422 -0.280 RESID 18 (F): HA 4.430 4.430 3.983 0.447 RESID 18 (F): C 173.504 173.504 177.021 -3.517 RESID 18 (F): CA 58.500 58.500 60.996 -2.496 RESID 18 (F): CB 38.774 38.774 39.239 -0.465 RESID 18 (F): H 7.703 7.703 8.331 -0.628 RESID 19 (G): N 107.303 107.303 105.509 1.794 RESID 19 (G): C 171.593 171.593 173.920 -2.327 RESID 19 (G): CA 45.600 45.600 45.059 0.541 RESID 19 (G): H 7.722 7.722 8.113 -0.391 RESID 20 (Y): N 119.862 119.862 120.315 -0.453 RESID 20 (Y): HA 4.392 4.392 4.259 0.133 RESID 20 (Y): C 173.174 173.174 175.522 -2.348 RESID 20 (Y): CA 58.500 58.500 58.235 0.265 RESID 20 (Y): CB 38.404 38.404 37.172 1.232 RESID 20 (Y): H 7.880 7.880 8.579 -0.699 RESID 21 (K): N 122.335 122.335 120.633 1.702 RESID 21 (K): HA 4.390 4.390 4.031 0.359 RESID 21 (K): C 173.547 173.547 177.496 -3.949 RESID 21 (K): CA 55.800 55.800 58.121 -2.321 RESID 21 (K): CB 32.396 32.396 32.800 -0.404 RESID 21 (K): H 7.934 7.934 8.490 -0.556 RESID 22 (R): N 120.612 120.612 117.884 2.728 RESID 22 (R): C 173.547 173.547 175.592 -2.045 RESID 22 (R): CA 55.834 55.834 56.401 -0.567 RESID 22 (R): CB 30.101 30.101 28.318 1.783 RESID 22 (R): H 7.905 7.905 8.481 -0.576 RESID 23 (R): N 121.748 121.748 119.951 1.797 RESID 23 (R): HA 4.310 4.310 4.161 0.149 RESID 23 (R): C 173.863 173.863 176.681 -2.818 RESID 23 (R): CA 55.800 55.800 56.865 -1.065 RESID 23 (R): CB 30.245 30.245 31.059 -0.814 RESID 23 (R): H 8.175 8.175 7.964 0.211 RESID 24 (G): N 109.528 109.528 105.599 3.929 RESID 24 (G): C 171.752 171.752 173.716 -1.964 RESID 24 (G): CA 44.900 44.900 44.207 0.693 RESID 24 (G): H 8.264 8.264 8.376 -0.112 RESID 25 (G): N 108.563 108.563 109.056 -0.493 RESID 25 (G): C 171.701 171.701 174.384 -2.683 RESID 25 (G): CA 44.600 44.600 44.328 0.272 RESID 25 (G): H 8.208 8.208 8.170 0.038 RESID 26 (V): N 121.164 121.164 122.100 -0.936 RESID 26 (V): HA 4.010 4.010 4.050 -0.040 RESID 26 (V): C 175.888 175.888 175.005 0.883 RESID 26 (V): CA 63.900 63.900 63.350 0.550 RESID 26 (V): CB 30.690 30.690 31.425 -0.735 RESID 26 (V): H 8.485 8.485 8.269 0.216 RESID 27 (P): C 177.660 177.660 176.164 1.496 RESID 27 (P): CA 61.847 61.847 62.050 -0.203 RESID 28 (S): N 116.023 116.023 113.515 2.508 RESID 28 (S): HA 4.280 4.280 4.464 -0.184 RESID 28 (S): CA 61.100 61.100 59.272 1.828 RESID 28 (S): H 7.948 7.948 8.699 -0.751 RESID 29 (L): N 124.029 124.029 121.627 2.402 RESID 29 (L): HA 4.170 4.170 4.099 0.071 RESID 29 (L): C 176.132 176.132 178.278 -2.146 RESID 29 (L): CA 57.500 57.500 58.126 -0.626 RESID 29 (L): CB 42.038 42.038 40.743 1.295 RESID 29 (L): H 8.201 8.201 8.005 0.196 RESID 30 (I): N 117.098 117.098 114.853 2.245 RESID 30 (I): HA 4.370 4.370 4.084 0.286 RESID 30 (I): C 176.478 176.478 177.342 -0.864 RESID 30 (I): CA 63.079 63.079 63.215 -0.136 RESID 30 (I): CB 36.973 36.973 36.430 0.543 RESID 30 (I): H 7.662 7.662 8.037 -0.375 RESID 31 (A): N 122.447 122.447 123.948 -1.501 RESID 31 (A): HA 4.034 4.034 4.142 -0.108 RESID 31 (A): C 177.067 177.067 179.754 -2.687 RESID 31 (A): CA 55.962 55.962 55.513 0.449 RESID 31 (A): CB 17.856 17.856 17.935 -0.079 RESID 31 (A): H 8.096 8.096 8.043 0.053 RESID 32 (G): N 104.056 104.056 107.423 -3.367 RESID 32 (G): C 174.251 174.251 176.027 -1.776 RESID 32 (G): CA 46.500 46.500 46.958 -0.458 RESID 32 (G): H 8.123 8.123 8.168 -0.045 RESID 33 (L): N 123.250 123.250 123.102 0.148 RESID 33 (L): HA 3.857 3.857 4.054 -0.197 RESID 33 (L): C 176.033 176.033 178.170 -2.137 RESID 33 (L): CA 56.668 56.668 57.901 -1.232 RESID 33 (L): CB 41.721 41.721 42.028 -0.307 RESID 33 (L): H 7.914 7.914 8.183 -0.269 RESID 34 (F): N 119.757 119.757 119.350 0.407 RESID 34 (F): HA 4.200 4.200 4.117 0.083 RESID 34 (F): C 174.374 174.374 177.322 -2.948 RESID 34 (F): CA 59.876 59.876 61.927 -2.051 RESID 34 (F): CB 38.834 38.834 39.046 -0.212 RESID 34 (F): H 8.287 8.287 8.014 0.273 RESID 35 (V): N 117.791 117.791 118.333 -0.542 RESID 35 (V): HA 3.610 3.610 3.512 0.098 RESID 35 (V): C 176.205 176.205 178.463 -2.258 RESID 35 (V): CA 64.559 64.559 66.498 -1.938 RESID 35 (V): CB 31.432 31.432 31.317 0.115 RESID 35 (V): H 8.235 8.235 8.329 -0.094 RESID 36 (G): N 108.551 108.551 107.649 0.902 RESID 36 (G): C 173.749 173.749 175.634 -1.885 RESID 36 (G): CA 46.083 46.083 47.151 -1.068 RESID 36 (G): H 8.178 8.178 8.584 -0.406 RESID 37 (C): N 121.173 121.173 122.321 -1.148 RESID 37 (C): HA 4.180 4.180 4.137 0.043 RESID 37 (C): C 173.710 173.710 176.494 -2.784 RESID 37 (C): CA 63.000 63.000 63.594 -0.594 RESID 37 (C): CB 60.283 60.283 27.789 32.494 RESID 37 (C): H 8.253 8.253 8.199 0.054 RESID 38 (L): N 120.283 120.283 119.016 1.267 RESID 38 (L): HA 4.060 4.060 3.998 0.062 RESID 38 (L): C 176.679 176.679 177.951 -1.272 RESID 38 (L): CA 56.027 56.027 57.885 -1.858 RESID 38 (L): CB 41.464 41.464 40.549 0.915 RESID 38 (L): H 7.965 7.965 8.310 -0.345 RESID 39 (A): N 122.249 122.249 121.948 0.301 RESID 39 (A): HA 4.142 4.142 3.982 0.160 RESID 39 (A): C 177.915 177.915 179.842 -1.927 RESID 39 (A): CA 53.717 53.717 55.188 -1.471 RESID 39 (A): CB 17.985 17.985 18.055 -0.070 RESID 39 (A): H 8.066 8.066 7.895 0.171 RESID 40 (G): N 107.377 107.377 107.636 -0.259 RESID 40 (G): C 172.527 172.527 175.596 -3.069 RESID 40 (G): CA 45.450 45.450 46.797 -1.347 RESID 40 (G): H 8.172 8.172 8.184 -0.012 RESID 41 (Y): N 122.409 122.409 123.122 -0.713 RESID 41 (Y): HA 3.799 3.799 4.162 -0.363 RESID 41 (Y): C 174.208 174.208 178.063 -3.855 RESID 41 (Y): CA 59.245 59.245 61.288 -2.043 RESID 41 (Y): CB 37.936 37.936 38.489 -0.553 RESID 41 (Y): H 7.800 7.800 8.532 -0.732 RESID 42 (G): N 106.935 106.935 106.877 0.058 RESID 42 (G): C 172.642 172.642 175.163 -2.521 RESID 42 (G): CA 46.265 46.265 45.460 0.805 RESID 42 (G): H 8.199 8.199 8.155 0.044 RESID 43 (A): N 123.018 123.018 124.454 -1.436 RESID 43 (A): HA 4.150 4.150 4.051 0.099 RESID 43 (A): C 176.398 176.398 177.910 -1.512 RESID 43 (A): CA 52.883 52.883 53.629 -0.746 RESID 43 (A): CB 18.241 18.241 19.151 -0.910 RESID 43 (A): H 7.758 7.758 7.958 -0.200 RESID 44 (Y): N 119.664 119.664 115.416 4.248 RESID 44 (Y): HA 4.318 4.318 3.950 0.368 RESID 44 (Y): C 174.180 174.180 175.727 -1.547 RESID 44 (Y): CA 58.593 58.593 59.505 -0.912 RESID 44 (Y): CB 38.192 38.192 36.888 1.304 RESID 44 (Y): H 7.920 7.920 8.102 -0.182 RESID 45 (R): N 119.516 119.516 116.633 2.883 RESID 45 (R): HA 3.930 3.930 4.329 -0.399 RESID 45 (R): C 174.423 174.423 176.812 -2.389 RESID 45 (R): CA 56.027 56.027 55.715 0.312 RESID 45 (R): CB 30.173 30.173 30.902 -0.729 RESID 45 (R): H 7.956 7.956 8.198 -0.242 RESID 46 (V): N 116.437 116.437 120.122 -3.685 RESID 46 (V): HA 4.060 4.060 3.678 0.382 RESID 46 (V): C 173.806 173.806 176.114 -2.308 RESID 46 (V): CA 62.300 62.300 65.254 -2.954 RESID 46 (V): CB 31.521 31.521 31.367 0.154 RESID 46 (V): H 7.489 7.489 8.224 -0.735 RESID 47 (S): N 117.185 117.185 111.304 5.881 RESID 47 (S): HA 4.401 4.401 4.297 0.104 RESID 47 (S): C 172.074 172.074 174.327 -2.253 RESID 47 (S): CA 58.133 58.133 59.052 -0.919 RESID 47 (S): CB 63.468 63.468 62.111 1.357 RESID 47 (S): H 7.728 7.728 7.907 -0.179 RESID 48 (N): N 121.049 121.049 119.964 1.085 RESID 48 (N): HA 4.590 4.590 4.681 -0.091 RESID 48 (N): CA 53.600 53.600 54.810 -1.210 RESID 48 (N): CB 38.641 38.641 39.592 -0.951 RESID 48 (N): H 8.228 8.228 8.121 0.107 RESID 49 (D): N 120.276 120.276 118.484 1.792 RESID 49 (D): HA 4.530 4.530 4.648 -0.118 RESID 49 (D): CA 54.202 54.202 53.850 0.352 RESID 49 (D): CB 40.374 40.374 41.392 -1.018 RESID 49 (D): H 8.192 8.192 8.091 0.101 RESID 50 (K): N 120.660 120.660 117.250 3.410 RESID 50 (K): HA 4.200 4.200 3.988 0.212 RESID 50 (K): C 173.474 173.474 175.450 -1.976 RESID 50 (K): CA 56.300 56.300 56.992 -0.692 RESID 50 (K): CB 32.034 32.034 30.633 1.401 RESID 50 (K): H 8.003 8.003 7.563 0.440 RESID 51 (R): N 121.278 121.278 118.413 2.865 RESID 51 (R): HA 4.200 4.200 4.140 0.060 RESID 51 (R): C 173.303 173.303 175.302 -1.999 RESID 51 (R): CA 56.283 56.283 57.202 -0.919 RESID 51 (R): CB 30.238 30.238 30.714 -0.476 RESID 51 (R): H 8.091 8.091 7.684 0.407 RESID 52 (D): N 121.185 121.185 116.686 4.499 RESID 52 (D): HA 4.615 4.615 4.686 -0.071 RESID 52 (D): C 173.777 173.777 176.530 -2.753 RESID 52 (D): CA 53.979 53.979 55.340 -1.361 RESID 52 (D): CB 40.245 40.245 41.514 -1.269 RESID 52 (D): H 8.261 8.261 8.480 -0.219 RESID 53 (V): N 121.902 121.902 119.147 2.755 RESID 53 (V): HA 3.950 3.950 4.317 -0.367 RESID 53 (V): C 173.279 173.279 177.128 -3.849 RESID 53 (V): CA 63.176 63.176 63.361 -0.185 RESID 53 (V): CB 32.099 32.099 32.292 -0.193 RESID 53 (V): H 7.997 7.997 8.281 -0.284 RESID 54 (K): N 123.522 123.522 122.006 1.516 RESID 54 (K): HA 4.260 4.260 4.146 0.114 RESID 54 (K): C 174.481 174.481 178.719 -4.238 RESID 54 (K): CA 56.347 56.347 59.540 -3.193 RESID 54 (K): CB 32.099 32.099 32.240 -0.141 RESID 54 (K): H 8.054 8.054 8.276 -0.222 RESID 55 (V): N 120.647 120.647 116.754 3.893 RESID 55 (V): HA 3.947 3.947 3.839 0.108 RESID 55 (V): C 174.955 174.955 177.341 -2.386 RESID 55 (V): CA 64.600 64.600 65.246 -0.646 RESID 55 (V): CB 31.877 31.877 31.406 0.471 RESID 55 (V): H 8.225 8.225 8.140 0.085 RESID 56 (S): N 117.785 117.785 116.065 1.720 RESID 56 (S): HA 4.390 4.390 4.196 0.194 RESID 56 (S): C 172.300 172.300 176.450 -4.150 RESID 56 (S): CA 60.000 60.000 62.030 -2.030 RESID 56 (S): CB 62.879 62.879 62.865 0.014 RESID 56 (S): H 8.260 8.260 7.869 0.391 RESID 57 (L): N 123.318 123.318 122.664 0.654 RESID 57 (L): HA 4.090 4.090 4.040 0.050 RESID 57 (L): C 175.932 175.932 178.552 -2.620 RESID 57 (L): CA 57.502 57.502 58.606 -1.104 RESID 57 (L): CB 41.721 41.721 42.080 -0.359 RESID 57 (L): H 8.091 8.091 8.130 -0.039 RESID 58 (F): N 118.020 118.020 118.106 -0.086 RESID 58 (F): HA 4.330 4.330 4.123 0.207 RESID 58 (F): C 174.912 174.912 177.992 -3.080 RESID 58 (F): CA 60.600 60.600 62.256 -1.656 RESID 58 (F): CB 38.552 38.552 38.831 -0.279 RESID 58 (F): H 8.066 8.066 8.661 -0.595 RESID 59 (T): N 115.324 115.324 116.449 -1.125 RESID 59 (T): HA 4.310 4.310 4.073 0.237 RESID 59 (T): C 173.380 173.380 176.222 -2.842 RESID 59 (T): CA 66.313 66.313 66.863 -0.550 RESID 59 (T): CB 67.700 67.700 68.427 -0.727 RESID 59 (T): H 8.287 8.287 8.197 0.090 RESID 60 (A): N 123.621 123.621 124.729 -1.108 RESID 60 (A): HA 4.280 4.280 4.150 0.130 RESID 60 (A): C 176.978 176.978 179.853 -2.875 RESID 60 (A): CA 55.100 55.100 55.228 -0.128 RESID 60 (A): CB 17.728 17.728 18.212 -0.483 RESID 60 (A): H 7.983 7.983 8.337 -0.354 RESID 61 (F): N 118.520 118.520 118.370 0.150 RESID 61 (F): HA 4.260 4.260 4.152 0.108 RESID 61 (F): C 175.369 175.369 177.311 -1.942 RESID 61 (F): CA 60.179 60.179 62.034 -1.855 RESID 61 (F): CB 38.706 38.706 39.103 -0.397 RESID 61 (F): H 8.007 8.007 8.855 -0.848 RESID 62 (F): N 122.314 122.314 120.090 2.224 RESID 62 (F): HA 4.000 4.000 4.126 -0.126 RESID 62 (F): C 174.697 174.697 177.878 -3.181 RESID 62 (F): CA 60.517 60.517 62.780 -2.263 RESID 62 (F): CB 38.770 38.770 39.345 -0.575 RESID 62 (F): H 8.546 8.546 8.177 0.369 RESID 63 (L): N 119.399 119.399 119.108 0.291 RESID 63 (L): HA 3.870 3.870 3.981 -0.111 RESID 63 (L): C 175.774 175.774 179.045 -3.271 RESID 63 (L): CA 56.925 56.925 57.828 -0.903 RESID 63 (L): CB 41.207 41.207 40.851 0.356 RESID 63 (L): H 8.396 8.396 8.907 -0.511 RESID 64 (A): N 120.221 120.221 121.590 -1.369 RESID 64 (A): HA 3.960 3.960 4.041 -0.081 RESID 64 (A): C 177.267 177.267 179.481 -2.214 RESID 64 (A): CA 54.600 54.600 55.330 -0.730 RESID 64 (A): CB 17.784 17.784 18.128 -0.344 RESID 64 (A): H 8.025 8.025 8.086 -0.062 RESID 65 (T): N 113.648 113.648 111.795 1.853 RESID 65 (T): HA 3.980 3.980 3.991 -0.011 RESID 65 (T): CA 66.291 66.291 64.869 1.422 RESID 65 (T): CB 67.914 67.914 68.459 -0.545 RESID 65 (T): H 7.717 7.717 7.880 -0.163 RESID 66 (I): N 120.291 120.291 120.882 -0.591 RESID 66 (I): HA 3.740 3.740 3.900 -0.160 RESID 66 (I): C 174.951 174.951 177.305 -2.354 RESID 66 (I): CA 64.880 64.880 63.886 0.994 RESID 66 (I): CB 37.166 37.166 38.593 -1.427 RESID 66 (I): H 7.738 7.738 8.056 -0.318 RESID 67 (M): N 117.618 117.618 116.928 0.690 RESID 67 (M): HA 4.220 4.220 4.423 -0.203 RESID 67 (M): C 175.142 175.142 176.871 -1.729 RESID 67 (M): CA 56.723 56.723 57.812 -1.089 RESID 67 (M): CB 31.951 31.951 34.138 -2.187 RESID 67 (M): H 7.823 7.823 8.444 -0.621 RESID 68 (G): N 107.110 107.110 105.593 1.517 RESID 68 (G): C 172.260 172.260 174.663 -2.403 RESID 68 (G): CA 45.800 45.800 44.972 0.828 RESID 68 (G): H 7.937 7.937 8.018 -0.081 RESID 69 (V): N 120.431 120.431 119.470 0.961 RESID 69 (V): HA 4.220 4.220 3.686 0.534 RESID 69 (V): CA 63.900 63.900 65.153 -1.253 RESID 69 (V): CB 31.506 31.506 31.986 -0.480 RESID 69 (V): H 7.697 7.697 7.437 0.260 RESID 70 (R): N 121.420 121.420 118.820 2.600 RESID 70 (R): HA 3.810 3.810 4.026 -0.216 RESID 70 (R): CA 56.400 56.400 57.663 -1.263 RESID 70 (R): CB 30.097 30.097 29.664 0.433 RESID 70 (R): H 7.889 7.889 8.325 -0.436 RESID 71 (F): N 119.949 119.949 124.043 -4.094 RESID 71 (F): HA 4.510 4.510 4.678 -0.168 RESID 71 (F): CA 58.600 58.600 58.272 0.328 RESID 71 (F): CB 39.145 39.145 40.617 -1.472 RESID 71 (F): H 8.101 8.101 8.169 -0.068 RESID 72 (K): N 122.193 122.193 118.494 3.699 RESID 72 (K): CA 56.800 56.800 56.292 0.508 RESID 72 (K): CB 32.322 32.322 34.842 -2.520 RESID 72 (K): H 8.090 8.090 8.248 -0.158 RESID 73 (R): N 119.650 119.650 120.920 -1.270 RESID 73 (R): CA 56.089 56.089 56.132 -0.043 RESID 73 (R): CB 30.171 30.171 31.724 -1.554 RESID 73 (R): H 8.052 8.052 8.675 -0.623 RESID 74 (S): N 115.734 115.734 117.194 -1.460 RESID 74 (S): CA 58.355 58.355 58.794 -0.439 RESID 74 (S): CB 63.404 63.404 63.608 -0.204 RESID 74 (S): H 7.912 7.912 8.517 -0.605 RESID 75 (K): N 122.370 122.370 121.284 1.086 RESID 75 (K): CA 56.135 56.135 56.940 -0.805 RESID 75 (K): CB 32.175 32.175 33.075 -0.900 RESID 75 (K): H 8.067 8.067 7.998 0.069 RESID 77 (I): N 119.592 119.592 118.542 1.050 RESID 77 (I): HA 3.810 3.810 4.176 -0.366 RESID 77 (I): CA 64.900 64.900 62.462 2.438 RESID 77 (I): CB 39.145 39.145 38.779 0.366 RESID 77 (I): H 7.837 7.837 8.185 -0.348 RESID 78 (M): N 121.645 121.645 117.860 3.785 RESID 78 (M): CA 52.982 52.982 58.094 -5.112 RESID 78 (M): CB 32.173 32.173 31.664 0.509 RESID 78 (M): H 7.950 7.950 7.950 0.000 RESID 79 (P): HA 4.140 4.140 4.451 -0.311 RESID 79 (P): C 173.921 173.921 177.248 -3.327 RESID 79 (P): CA 62.800 62.800 63.342 -0.541 RESID 79 (P): CB 31.136 31.136 31.957 -0.821 RESID 80 (A): N 124.431 124.431 120.785 3.646 RESID 80 (A): HA 4.400 4.400 3.983 0.417 RESID 80 (A): C 176.234 176.234 179.589 -3.355 RESID 80 (A): CA 53.300 53.300 54.025 -0.725 RESID 80 (A): CB 18.498 18.498 17.489 1.009 RESID 80 (A): H 8.320 8.320 8.582 -0.262 RESID 81 (G): N 106.834 106.834 106.876 -0.042 RESID 81 (G): C 172.398 172.398 175.461 -3.063 RESID 81 (G): CA 45.600 45.600 47.161 -1.561 RESID 81 (G): H 8.458 8.458 8.350 0.108 RESID 82 (L): N 121.043 121.043 121.334 -0.291 RESID 82 (L): HA 4.200 4.200 4.008 0.192 RESID 82 (L): C 174.783 174.783 178.770 -3.987 RESID 82 (L): CA 56.300 56.300 58.801 -2.501 RESID 82 (L): CB 42.106 42.106 42.084 0.022 RESID 82 (L): H 7.687 7.687 7.801 -0.114 RESID 83 (V): N 114.737 114.737 118.609 -3.872 RESID 83 (V): HA 3.980 3.980 3.635 0.345 RESID 83 (V): C 173.634 173.634 177.730 -4.096 RESID 83 (V): CA 62.400 62.400 67.070 -4.670 RESID 83 (V): CB 31.585 31.585 31.447 0.138 RESID 83 (V): H 7.602 7.602 7.969 -0.367 RESID 84 (A): N 124.320 124.320 121.241 3.079 RESID 84 (A): HA 4.150 4.150 3.957 0.193 RESID 84 (A): C 175.746 175.746 179.871 -4.125 RESID 84 (A): CA 53.300 53.300 55.323 -2.023 RESID 84 (A): CB 18.241 18.241 17.808 0.433 RESID 84 (A): H 7.891 7.891 8.252 -0.361 RESID 85 (G): N 106.807 106.807 107.022 -0.215 RESID 85 (G): C 171.752 171.752 175.885 -4.133 RESID 85 (G): CA 45.249 45.249 46.569 -1.320 RESID 85 (G): H 8.204 8.204 7.924 0.280 RESID 86 (L): N 121.266 121.266 121.869 -0.603 RESID 86 (L): HA 4.380 4.380 4.057 0.323 RESID 86 (L): C 173.702 173.702 178.827 -5.125 RESID 86 (L): CA 55.000 55.000 57.466 -2.466 RESID 86 (L): CB 42.298 42.298 40.839 1.459 RESID 86 (L): H 7.718 7.718 7.969 -0.251 RESID 87 (S): N 115.658 115.658 115.412 0.246 RESID 87 (S): HA 4.370 4.370 4.198 0.172 RESID 87 (S): C 172.479 172.479 176.784 -4.305 RESID 87 (S): CA 57.200 57.200 61.878 -4.678 RESID 87 (S): CB 64.174 64.174 63.285 0.889 RESID 87 (S): H 7.659 7.659 8.103 -0.444 RESID 88 (L): N 123.720 123.720 122.524 1.196 RESID 88 (L): HA 4.600 4.600 4.050 0.550 RESID 88 (L): C 175.932 175.932 179.369 -3.437 RESID 88 (L): CA 57.600 57.600 57.813 -0.213 RESID 88 (L): CB 41.400 41.400 41.078 0.322 RESID 88 (L): H 8.733 8.733 8.256 0.477 RESID 89 (M): N 116.684 116.684 120.161 -3.477 RESID 89 (M): HA 4.280 4.280 4.137 0.143 RESID 89 (M): C 175.789 175.789 177.707 -1.918 RESID 89 (M): CA 56.915 56.915 59.175 -2.260 RESID 89 (M): CB 31.007 31.007 32.705 -1.698 RESID 89 (M): H 8.342 8.342 8.301 0.041 RESID 90 (M): N 119.182 119.182 118.682 0.500 RESID 90 (M): HA 4.110 4.110 4.204 -0.094 RESID 90 (M): C 175.588 175.588 178.701 -3.113 RESID 90 (M): CA 57.951 57.951 58.509 -0.558 RESID 90 (M): CB 32.226 32.226 31.861 0.365 RESID 90 (M): H 7.720 7.720 8.217 -0.497 RESID 91 (I): N 119.077 119.077 119.821 -0.744 RESID 91 (I): HA 4.110 4.110 3.971 0.139 RESID 91 (I): C 174.634 174.634 176.993 -2.359 RESID 91 (I): CA 64.100 64.100 64.229 -0.129 RESID 91 (I): CB 37.143 37.143 38.605 -1.462 RESID 91 (I): H 7.662 7.662 8.269 -0.607 RESID 92 (L): N 119.646 119.646 120.938 -1.292 RESID 92 (L): HA 4.530 4.530 3.961 0.569 RESID 92 (L): C 175.430 175.430 178.511 -3.081 RESID 92 (L): CA 57.800 57.800 57.837 -0.037 RESID 92 (L): CB 40.758 40.758 41.684 -0.926 RESID 92 (L): H 8.142 8.142 7.719 0.423 RESID 93 (R): N 116.394 116.394 117.918 -1.524 RESID 93 (R): HA 4.140 4.140 4.213 -0.073 RESID 93 (R): C 175.961 175.961 177.993 -2.032 RESID 93 (R): CA 59.100 59.100 58.465 0.635 RESID 93 (R): CB 29.404 29.404 31.104 -1.700 RESID 93 (R): H 7.893 7.893 8.321 -0.428 RESID 94 (L): N 119.114 119.114 122.051 -2.937 RESID 94 (L): HA 4.110 4.110 4.054 0.056 RESID 94 (L): C 175.889 175.889 178.217 -2.328 RESID 94 (L): CA 57.300 57.300 57.901 -0.601 RESID 94 (L): CB 41.296 41.296 41.804 -0.508 RESID 94 (L): H 7.622 7.622 7.971 -0.349 RESID 95 (V): N 117.704 117.704 118.724 -1.020 RESID 95 (V): HA 3.530 3.530 3.733 -0.203 RESID 95 (V): C 175.042 175.042 177.387 -2.345 RESID 95 (V): CA 66.419 66.419 65.654 0.765 RESID 95 (V): CB 31.357 31.357 31.941 -0.584 RESID 95 (V): H 8.026 8.026 8.216 -0.190 RESID 96 (L): N 117.185 117.185 116.184 1.001 RESID 96 (L): HA 3.980 3.980 4.261 -0.281 RESID 96 (L): C 176.579 176.579 177.896 -1.317 RESID 96 (L): CA 56.800 56.800 56.106 0.694 RESID 96 (L): CB 40.951 40.951 42.516 -1.565 RESID 96 (L): H 7.893 7.893 7.729 0.164 RESID 97 (L): N 118.471 118.471 117.880 0.591 RESID 97 (L): HA 4.180 4.180 3.937 0.243 RESID 97 (L): C 175.802 175.802 176.820 -1.018 RESID 97 (L): CA 56.300 56.300 56.334 -0.034 RESID 97 (L): CB 41.592 41.592 40.916 0.676 RESID 97 (L): H 7.545 7.545 8.241 -0.696 RESID 98 (L): N 118.162 118.162 115.338 2.824 RESID 98 (L): HA 4.230 4.230 4.455 -0.225 RESID 98 (L): C 174.174 174.174 176.896 -2.722 RESID 98 (L): CA 56.283 56.283 55.371 0.912 RESID 98 (L): CB 42.362 42.362 42.534 -0.172 RESID 98 (L): H 7.688 7.688 7.665 0.023 N HA C CA CB H RESID 3 (L): -0.379 ----- -2.268 2.446 -0.816 0.054 RESID 4 (I): -0.777 -0.056 -2.549 1.442 -1.276 0.012 RESID 5 (G): -0.091 ----- -1.447 0.533 ----- -0.011 RESID 6 (F): -1.209 0.186 -2.000 -1.813 0.262 -0.339 RESID 7 (G): 1.915 ----- -3.780 -0.241 ----- 0.072 RESID 8 (Y): -1.586 0.027 -3.236 0.171 -0.500 0.699 RESID 9 (A): 0.124 -0.003 -1.146 0.370 -0.192 -0.777 RESID 10 (A): -1.177 0.023 -3.146 -0.260 -0.631 0.256 RESID 11 (L): 2.122 0.014 -2.038 0.008 0.249 0.161 RESID 12 (V): -1.999 0.231 -1.853 -1.326 0.130 -0.209 RESID 13 (T): 2.053 0.637 -2.880 0.108 -0.612 0.057 RESID 14 (F): -1.139 0.148 -2.477 -0.984 -0.086 0.142 RESID 15 (G): 1.890 ----- -3.692 -0.227 ----- -0.369 RESID 16 (S): -1.730 0.102 ----- -1.634 -0.466 0.075 RESID 17 (I): -1.374 0.243 -4.027 -1.528 -0.110 -0.251 RESID 18 (F): -0.280 0.447 -3.517 -2.496 -0.465 -0.628 RESID 19 (G): 1.794 ----- -2.327 0.541 ----- -0.391 RESID 20 (Y): -0.453 0.133 -2.348 0.265 1.232 -0.699 RESID 21 (K): 1.702 0.359 -3.949 -2.321 -0.404 -0.556 RESID 22 (R): 2.728 ----- -2.045 -0.567 1.783 -0.576 RESID 23 (R): 1.797 0.149 -2.818 -1.065 -0.814 0.211 RESID 24 (G): 3.929 ----- -1.964 0.693 ----- -0.112 RESID 25 (G): -0.493 ----- -2.683 0.272 ----- 0.038 RESID 26 (V): -0.936 -0.040 0.883 0.550 -0.735 0.216 RESID 27 (P): ----- ----- 1.496 -0.203 ----- ----- RESID 28 (S): 2.508 -0.184 ----- 1.828 ----- -0.751 RESID 29 (L): 2.402 0.071 -2.146 -0.626 1.295 0.196 RESID 30 (I): 2.245 0.286 -0.864 -0.136 0.543 -0.375 RESID 31 (A): -1.501 -0.108 -2.687 0.449 -0.079 0.053 RESID 32 (G): -3.367 ----- -1.776 -0.458 ----- -0.045 RESID 33 (L): 0.148 -0.197 -2.137 -1.232 -0.307 -0.269 RESID 34 (F): 0.407 0.083 -2.948 -2.051 -0.212 0.273 RESID 35 (V): -0.542 0.098 -2.258 -1.938 0.115 -0.094 RESID 36 (G): 0.902 ----- -1.885 -1.068 ----- -0.406 RESID 37 (C): -1.148 0.043 -2.784 -0.594 32.494 0.054 RESID 38 (L): 1.267 0.062 -1.272 -1.858 0.915 -0.345 RESID 39 (A): 0.301 0.160 -1.927 -1.471 -0.070 0.171 RESID 40 (G): -0.259 ----- -3.069 -1.347 ----- -0.012 RESID 41 (Y): -0.713 -0.363 -3.855 -2.043 -0.553 -0.732 RESID 42 (G): 0.058 ----- -2.521 0.805 ----- 0.044 RESID 43 (A): -1.436 0.099 -1.512 -0.746 -0.910 -0.200 RESID 44 (Y): 4.248 0.368 -1.547 -0.912 1.304 -0.182 RESID 45 (R): 2.883 -0.399 -2.389 0.312 -0.729 -0.242 RESID 46 (V): -3.685 0.382 -2.308 -2.954 0.154 -0.735 RESID 47 (S): 5.881 0.104 -2.253 -0.919 1.357 -0.179 RESID 48 (N): 1.085 -0.091 ----- -1.210 -0.951 0.107 RESID 49 (D): 1.792 -0.118 ----- 0.352 -1.018 0.101 RESID 50 (K): 3.410 0.212 -1.976 -0.692 1.401 0.440 RESID 51 (R): 2.865 0.060 -1.999 -0.919 -0.476 0.407 RESID 52 (D): 4.499 -0.071 -2.753 -1.361 -1.269 -0.219 RESID 53 (V): 2.755 -0.367 -3.849 -0.185 -0.193 -0.284 RESID 54 (K): 1.516 0.114 -4.238 -3.193 -0.141 -0.222 RESID 55 (V): 3.893 0.108 -2.386 -0.646 0.471 0.085 RESID 56 (S): 1.720 0.194 -4.150 -2.030 0.014 0.391 RESID 57 (L): 0.654 0.050 -2.620 -1.104 -0.359 -0.039 RESID 58 (F): -0.086 0.207 -3.080 -1.656 -0.279 -0.595 RESID 59 (T): -1.125 0.237 -2.842 -0.550 -0.727 0.090 RESID 60 (A): -1.108 0.130 -2.875 -0.128 -0.483 -0.354 RESID 61 (F): 0.150 0.108 -1.942 -1.855 -0.397 -0.848 RESID 62 (F): 2.224 -0.126 -3.181 -2.263 -0.575 0.369 RESID 63 (L): 0.291 -0.111 -3.271 -0.903 0.356 -0.511 RESID 64 (A): -1.369 -0.081 -2.214 -0.730 -0.344 -0.062 RESID 65 (T): 1.853 -0.011 ----- 1.422 -0.545 -0.163 RESID 66 (I): -0.591 -0.160 -2.354 0.994 -1.427 -0.318 RESID 67 (M): 0.690 -0.203 -1.729 -1.089 -2.187 -0.621 RESID 68 (G): 1.517 ----- -2.403 0.828 ----- -0.081 RESID 69 (V): 0.961 0.534 ----- -1.253 -0.480 0.260 RESID 70 (R): 2.600 -0.216 ----- -1.263 0.433 -0.436 RESID 71 (F): -4.094 -0.168 ----- 0.328 -1.472 -0.068 RESID 72 (K): 3.699 ----- ----- 0.508 -2.520 -0.158 RESID 73 (R): -1.270 ----- ----- -0.043 -1.554 -0.623 RESID 74 (S): -1.460 ----- ----- -0.439 -0.204 -0.605 RESID 75 (K): 1.086 ----- ----- -0.805 -0.900 0.069 RESID 77 (I): 1.050 -0.366 ----- 2.438 0.366 -0.348 RESID 78 (M): 3.785 ----- ----- -5.112 0.509 0.000 RESID 79 (P): ----- -0.311 -3.327 -0.541 -0.821 ----- RESID 80 (A): 3.646 0.417 -3.355 -0.725 1.009 -0.262 RESID 81 (G): -0.042 ----- -3.063 -1.561 ----- 0.108 RESID 82 (L): -0.291 0.192 -3.987 -2.501 0.022 -0.114 RESID 83 (V): -3.872 0.345 -4.096 -4.670 0.138 -0.367 RESID 84 (A): 3.079 0.193 -4.125 -2.023 0.433 -0.361 RESID 85 (G): -0.215 ----- -4.133 -1.320 ----- 0.280 RESID 86 (L): -0.603 0.323 -5.125 -2.466 1.459 -0.251 RESID 87 (S): 0.246 0.172 -4.305 -4.678 0.889 -0.444 RESID 88 (L): 1.196 0.550 -3.437 -0.213 0.322 0.477 RESID 89 (M): -3.477 0.143 -1.918 -2.260 -1.698 0.041 RESID 90 (M): 0.500 -0.094 -3.113 -0.558 0.365 -0.497 RESID 91 (I): -0.744 0.139 -2.359 -0.129 -1.462 -0.607 RESID 92 (L): -1.292 0.569 -3.081 -0.037 -0.926 0.423 RESID 93 (R): -1.524 -0.073 -2.032 0.635 -1.700 -0.428 RESID 94 (L): -2.937 0.056 -2.328 -0.601 -0.508 -0.349 RESID 95 (V): -1.020 -0.203 -2.345 0.765 -0.584 -0.190 RESID 96 (L): 1.001 -0.281 -1.317 0.694 -1.565 0.164 RESID 97 (L): 0.591 0.243 -1.018 -0.034 0.676 -0.696 RESID 98 (L): 2.824 -0.225 -2.722 0.912 -0.172 0.023 DATA CS_STAT_INFO N RMS: 2.085 ppm Count: 94 Average Difference: -0.472 +/- 2.042 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 100 Average Difference: -0.081 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 2.787 ppm Count: 81 Average Difference: 2.580 +/- 1.060 ppm DATA CS_STAT_INFO CA RMS: 1.530 ppm Count: 96 Average Difference: 0.689 +/- 1.373 ppm DATA CS_STAT_INFO CB RMS: 3.740 ppm Count: 81 Average Difference: -0.111 +/- 3.762 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 94 Average Difference: 0.154 +/- 0.335 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 118.228 2.308 RESID 2 (D): CA 55.918 55.918 54.400 1.518 RESID 2 (D): CB 37.959 37.959 41.160 -3.201 RESID 2 (D): H 7.863 7.863 8.028 -0.165 RESID 3 (L): N 121.414 121.414 121.897 -0.483 RESID 3 (L): C 176.162 176.162 179.478 -3.316 RESID 3 (L): CA 57.600 57.600 56.581 1.019 RESID 3 (L): CB 41.657 41.657 41.491 0.166 RESID 3 (L): H 8.285 8.285 7.960 0.325 RESID 4 (I): N 118.854 118.854 118.670 0.184 RESID 4 (I): HA 3.740 3.740 3.869 -0.129 RESID 4 (I): C 175.228 175.228 177.511 -2.283 RESID 4 (I): CA 64.500 64.500 63.662 0.838 RESID 4 (I): CB 37.102 37.102 37.946 -0.844 RESID 4 (I): H 8.031 8.031 7.876 0.155 RESID 5 (G): N 107.478 107.478 106.537 0.941 RESID 5 (G): C 174.424 174.424 176.148 -1.724 RESID 5 (G): CA 47.059 47.059 46.820 0.239 RESID 5 (G): H 8.148 8.148 8.190 -0.042 RESID 6 (F): N 122.774 122.774 123.933 -1.159 RESID 6 (F): HA 4.480 4.480 4.320 0.160 RESID 6 (F): C 175.113 175.113 177.341 -2.228 RESID 6 (F): CA 60.017 60.017 61.811 -1.794 RESID 6 (F): CB 38.774 38.774 38.926 -0.152 RESID 6 (F): H 8.194 8.194 8.790 -0.596 RESID 7 (G): N 107.938 107.938 107.222 0.716 RESID 7 (G): C 171.838 171.838 175.737 -3.899 RESID 7 (G): CA 47.100 47.100 47.679 -0.579 RESID 7 (G): H 8.697 8.697 8.257 0.440 RESID 8 (Y): N 121.785 121.785 123.020 -1.235 RESID 8 (Y): HA 4.150 4.150 4.077 0.073 RESID 8 (Y): C 174.180 174.180 177.702 -3.522 RESID 8 (Y): CA 61.300 61.300 61.309 -0.010 RESID 8 (Y): CB 37.959 37.959 38.132 -0.173 RESID 8 (Y): H 8.710 8.710 8.300 0.410 RESID 9 (A): N 120.233 120.233 119.322 0.911 RESID 9 (A): HA 3.950 3.950 3.928 0.022 RESID 9 (A): C 178.059 178.059 179.043 -0.984 RESID 9 (A): CA 54.872 54.872 54.582 0.290 RESID 9 (A): CB 17.562 17.562 17.309 0.253 RESID 9 (A): H 7.843 7.843 8.205 -0.362 RESID 10 (A): N 121.797 121.797 122.946 -1.149 RESID 10 (A): HA 3.950 3.950 4.031 -0.081 RESID 10 (A): C 176.191 176.191 179.411 -3.220 RESID 10 (A): CA 54.600 54.600 54.815 -0.215 RESID 10 (A): CB 17.562 17.562 18.263 -0.701 RESID 10 (A): H 8.212 8.212 7.529 0.683 RESID 11 (L): N 119.442 119.442 117.879 1.563 RESID 11 (L): HA 3.937 3.937 4.015 -0.078 RESID 11 (L): C 176.694 176.694 178.903 -2.209 RESID 11 (L): CA 57.800 57.800 57.903 -0.103 RESID 11 (L): CB 41.222 41.222 41.040 0.182 RESID 11 (L): H 8.065 8.065 8.150 -0.085 RESID 12 (V): N 118.323 118.323 120.167 -1.844 RESID 12 (V): HA 3.640 3.640 3.532 0.108 RESID 12 (V): C 176.536 176.536 178.560 -2.024 RESID 12 (V): CA 65.400 65.400 66.816 -1.416 RESID 12 (V): CB 31.135 31.135 30.455 0.680 RESID 12 (V): H 8.051 8.051 8.466 -0.415 RESID 13 (T): N 118.298 118.298 116.786 1.512 RESID 13 (T): HA 4.660 4.660 4.000 0.660 RESID 13 (T): C 173.734 173.734 176.387 -2.653 RESID 13 (T): CA 66.300 66.300 67.062 -0.762 RESID 13 (T): CB 67.775 67.775 68.642 -0.867 RESID 13 (T): H 7.944 7.944 7.866 0.078 RESID 14 (F): N 121.328 121.328 122.324 -0.996 RESID 14 (F): HA 4.340 4.340 4.174 0.166 RESID 14 (F): C 174.783 174.783 177.134 -2.351 RESID 14 (F): CA 60.500 60.500 61.314 -0.814 RESID 14 (F): CB 38.626 38.626 38.818 -0.192 RESID 14 (F): H 8.567 8.567 8.373 0.194 RESID 15 (G): N 106.871 106.871 105.313 1.558 RESID 15 (G): C 172.858 172.858 176.773 -3.915 RESID 15 (G): CA 46.900 46.900 47.093 -0.193 RESID 15 (G): H 8.475 8.475 8.929 -0.454 RESID 16 (S): N 116.214 116.214 117.790 -1.576 RESID 16 (S): HA 4.280 4.280 4.198 0.082 RESID 16 (S): CA 60.300 60.300 61.791 -1.491 RESID 16 (S): CB 62.879 62.879 63.275 -0.396 RESID 16 (S): H 7.963 7.963 7.852 0.111 RESID 17 (I): N 121.024 121.024 121.770 -0.746 RESID 17 (I): HA 3.946 3.946 3.684 0.262 RESID 17 (I): C 173.935 173.935 178.211 -4.276 RESID 17 (I): CA 63.100 63.100 64.522 -1.422 RESID 17 (I): CB 38.107 38.107 38.150 -0.043 RESID 17 (I): H 7.676 7.676 7.912 -0.236 RESID 18 (F): N 117.142 117.142 118.731 -1.589 RESID 18 (F): HA 4.430 4.430 3.903 0.527 RESID 18 (F): C 173.504 173.504 176.464 -2.960 RESID 18 (F): CA 58.500 58.500 60.583 -2.083 RESID 18 (F): CB 38.774 38.774 38.896 -0.122 RESID 18 (F): H 7.703 7.703 8.032 -0.329 RESID 19 (G): N 107.303 107.303 106.063 1.240 RESID 19 (G): C 171.593 171.593 174.357 -2.764 RESID 19 (G): CA 45.600 45.600 45.427 0.173 RESID 19 (G): H 7.722 7.722 7.680 0.042 RESID 20 (Y): N 119.862 119.862 118.025 1.837 RESID 20 (Y): HA 4.392 4.392 4.146 0.246 RESID 20 (Y): C 173.174 173.174 175.022 -1.848 RESID 20 (Y): CA 58.500 58.500 58.212 0.287 RESID 20 (Y): CB 38.404 38.404 37.929 0.475 RESID 20 (Y): H 7.880 7.880 8.404 -0.524 RESID 21 (K): N 122.335 122.335 123.675 -1.340 RESID 21 (K): HA 4.390 4.390 3.988 0.402 RESID 21 (K): C 173.547 173.547 176.781 -3.234 RESID 21 (K): CA 55.800 55.800 56.950 -1.150 RESID 21 (K): CB 32.396 32.396 32.968 -0.572 RESID 21 (K): H 7.934 7.934 8.212 -0.278 RESID 22 (R): N 120.612 120.612 122.871 -2.259 RESID 22 (R): C 173.547 173.547 175.881 -2.334 RESID 22 (R): CA 55.834 55.834 56.009 -0.175 RESID 22 (R): CB 30.101 30.101 30.719 -0.618 RESID 22 (R): H 7.905 7.905 8.604 -0.699 RESID 23 (R): N 121.748 121.748 122.986 -1.238 RESID 23 (R): HA 4.310 4.310 4.409 -0.099 RESID 23 (R): C 173.863 173.863 176.071 -2.208 RESID 23 (R): CA 55.800 55.800 56.700 -0.900 RESID 23 (R): CB 30.245 30.245 30.674 -0.429 RESID 23 (R): H 8.175 8.175 8.473 -0.298 RESID 24 (G): N 109.528 109.528 104.564 4.964 RESID 24 (G): C 171.752 171.752 173.055 -1.303 RESID 24 (G): CA 44.900 44.900 45.080 -0.180 RESID 24 (G): H 8.264 8.264 8.191 0.073 RESID 25 (G): N 108.563 108.563 108.383 0.180 RESID 25 (G): C 171.701 171.701 174.501 -2.800 RESID 25 (G): CA 44.600 44.600 44.660 -0.060 RESID 25 (G): H 8.208 8.208 8.074 0.134 RESID 26 (V): N 121.164 121.164 121.994 -0.830 RESID 26 (V): HA 4.010 4.010 3.976 0.034 RESID 26 (V): C 175.888 175.888 175.718 0.170 RESID 26 (V): CA 63.900 63.900 65.178 -1.278 RESID 26 (V): CB 30.690 30.690 31.620 -0.930 RESID 26 (V): H 8.485 8.485 8.295 0.190 RESID 27 (P): C 177.660 177.660 175.527 2.133 RESID 27 (P): CA 61.847 61.847 63.250 -1.403 RESID 28 (S): N 116.023 116.023 116.354 -0.331 RESID 28 (S): HA 4.280 4.280 4.653 -0.373 RESID 28 (S): CA 61.100 61.100 59.717 1.383 RESID 28 (S): H 7.948 7.948 8.314 -0.366 RESID 29 (L): N 124.029 124.029 122.053 1.976 RESID 29 (L): HA 4.170 4.170 4.039 0.131 RESID 29 (L): C 176.132 176.132 178.377 -2.245 RESID 29 (L): CA 57.500 57.500 58.224 -0.724 RESID 29 (L): CB 42.038 42.038 40.989 1.049 RESID 29 (L): H 8.201 8.201 7.869 0.332 RESID 30 (I): N 117.098 117.098 119.614 -2.516 RESID 30 (I): HA 4.370 4.370 3.681 0.689 RESID 30 (I): C 176.478 176.478 177.670 -1.192 RESID 30 (I): CA 63.079 63.079 63.953 -0.874 RESID 30 (I): CB 36.973 36.973 36.886 0.087 RESID 30 (I): H 7.662 7.662 8.368 -0.706 RESID 31 (A): N 122.447 122.447 122.782 -0.335 RESID 31 (A): HA 4.034 4.034 4.004 0.030 RESID 31 (A): C 177.067 177.067 179.822 -2.755 RESID 31 (A): CA 55.962 55.962 55.337 0.625 RESID 31 (A): CB 17.856 17.856 18.114 -0.258 RESID 31 (A): H 8.096 8.096 7.275 0.821 RESID 32 (G): N 104.056 104.056 107.507 -3.451 RESID 32 (G): C 174.251 174.251 176.036 -1.785 RESID 32 (G): CA 46.500 46.500 46.923 -0.423 RESID 32 (G): H 8.123 8.123 8.168 -0.045 RESID 33 (L): N 123.250 123.250 123.043 0.207 RESID 33 (L): HA 3.857 3.857 3.930 -0.073 RESID 33 (L): C 176.033 176.033 178.476 -2.443 RESID 33 (L): CA 56.668 56.668 58.189 -1.521 RESID 33 (L): CB 41.721 41.721 42.000 -0.279 RESID 33 (L): H 7.914 7.914 8.492 -0.578 RESID 34 (F): N 119.757 119.757 118.665 1.092 RESID 34 (F): HA 4.200 4.200 4.036 0.164 RESID 34 (F): C 174.374 174.374 177.516 -3.142 RESID 34 (F): CA 59.876 59.876 62.424 -2.548 RESID 34 (F): CB 38.834 38.834 38.922 -0.089 RESID 34 (F): H 8.287 8.287 8.587 -0.300 RESID 35 (V): N 117.791 117.791 118.287 -0.496 RESID 35 (V): HA 3.610 3.610 3.767 -0.157 RESID 35 (V): C 176.205 176.205 178.645 -2.440 RESID 35 (V): CA 64.559 64.559 65.427 -0.868 RESID 35 (V): CB 31.432 31.432 30.762 0.670 RESID 35 (V): H 8.235 8.235 8.295 -0.060 RESID 36 (G): N 108.551 108.551 107.733 0.818 RESID 36 (G): C 173.749 173.749 175.879 -2.130 RESID 36 (G): CA 46.083 46.083 47.250 -1.167 RESID 36 (G): H 8.178 8.178 8.534 -0.356 RESID 37 (C): N 121.173 121.173 122.581 -1.408 RESID 37 (C): HA 4.180 4.180 4.079 0.101 RESID 37 (C): C 173.710 173.710 176.706 -2.996 RESID 37 (C): CA 63.000 63.000 63.855 -0.855 RESID 37 (C): CB 60.283 60.283 27.690 32.593 RESID 37 (C): H 8.253 8.253 8.118 0.135 RESID 38 (L): N 120.283 120.283 119.134 1.149 RESID 38 (L): HA 4.060 4.060 4.001 0.059 RESID 38 (L): C 176.679 176.679 178.398 -1.719 RESID 38 (L): CA 56.027 56.027 58.173 -2.146 RESID 38 (L): CB 41.464 41.464 40.625 0.839 RESID 38 (L): H 7.965 7.965 8.448 -0.483 RESID 39 (A): N 122.249 122.249 122.854 -0.605 RESID 39 (A): HA 4.142 4.142 4.023 0.119 RESID 39 (A): C 177.915 177.915 179.568 -1.653 RESID 39 (A): CA 53.717 53.717 55.292 -1.575 RESID 39 (A): CB 17.985 17.985 17.956 0.030 RESID 39 (A): H 8.066 8.066 8.188 -0.122 RESID 40 (G): N 107.377 107.377 107.186 0.191 RESID 40 (G): C 172.527 172.527 176.010 -3.483 RESID 40 (G): CA 45.450 45.450 46.981 -1.531 RESID 40 (G): H 8.172 8.172 8.162 0.010 RESID 41 (Y): N 122.409 122.409 123.257 -0.848 RESID 41 (Y): HA 3.799 3.799 4.118 -0.319 RESID 41 (Y): C 174.208 174.208 177.105 -2.897 RESID 41 (Y): CA 59.245 59.245 61.171 -1.926 RESID 41 (Y): CB 37.936 37.936 38.289 -0.353 RESID 41 (Y): H 7.800 7.800 8.397 -0.597 RESID 42 (G): N 106.935 106.935 105.348 1.587 RESID 42 (G): C 172.642 172.642 175.735 -3.093 RESID 42 (G): CA 46.265 46.265 45.713 0.552 RESID 42 (G): H 8.199 8.199 7.964 0.235 RESID 43 (A): N 123.018 123.018 125.054 -2.036 RESID 43 (A): HA 4.150 4.150 4.166 -0.016 RESID 43 (A): C 176.398 176.398 177.200 -0.802 RESID 43 (A): CA 52.883 52.883 52.524 0.359 RESID 43 (A): CB 18.241 18.241 18.930 -0.689 RESID 43 (A): H 7.758 7.758 7.909 -0.151 RESID 44 (Y): N 119.664 119.664 120.850 -1.186 RESID 44 (Y): HA 4.318 4.318 4.167 0.151 RESID 44 (Y): C 174.180 174.180 175.391 -1.211 RESID 44 (Y): CA 58.593 58.593 59.937 -1.344 RESID 44 (Y): CB 38.192 38.192 37.589 0.603 RESID 44 (Y): H 7.920 7.920 7.962 -0.042 RESID 45 (R): N 119.516 119.516 125.024 -5.508 RESID 45 (R): HA 3.930 3.930 3.865 0.065 RESID 45 (R): C 174.423 174.423 175.485 -1.062 RESID 45 (R): CA 56.027 56.027 57.743 -1.716 RESID 45 (R): CB 30.173 30.173 29.501 0.672 RESID 45 (R): H 7.956 7.956 8.603 -0.647 RESID 46 (V): N 116.437 116.437 115.010 1.427 RESID 46 (V): HA 4.060 4.060 3.604 0.456 RESID 46 (V): C 173.806 173.806 175.311 -1.505 RESID 46 (V): CA 62.300 62.300 64.494 -2.194 RESID 46 (V): CB 31.521 31.521 31.110 0.411 RESID 46 (V): H 7.489 7.489 8.013 -0.524 RESID 47 (S): N 117.185 117.185 114.457 2.728 RESID 47 (S): HA 4.401 4.401 4.456 -0.055 RESID 47 (S): C 172.074 172.074 174.543 -2.469 RESID 47 (S): CA 58.133 58.133 59.409 -1.276 RESID 47 (S): CB 63.468 63.468 62.757 0.711 RESID 47 (S): H 7.728 7.728 8.076 -0.348 RESID 48 (N): N 121.049 121.049 119.593 1.456 RESID 48 (N): HA 4.590 4.590 4.762 -0.172 RESID 48 (N): CA 53.600 53.600 54.556 -0.956 RESID 48 (N): CB 38.641 38.641 39.703 -1.062 RESID 48 (N): H 8.228 8.228 7.806 0.422 RESID 49 (D): N 120.276 120.276 118.594 1.682 RESID 49 (D): HA 4.530 4.530 4.696 -0.166 RESID 49 (D): CA 54.202 54.202 53.103 1.099 RESID 49 (D): CB 40.374 40.374 42.035 -1.661 RESID 49 (D): H 8.192 8.192 7.974 0.218 RESID 50 (K): N 120.660 120.660 118.171 2.489 RESID 50 (K): HA 4.200 4.200 3.965 0.235 RESID 50 (K): C 173.474 173.474 176.665 -3.191 RESID 50 (K): CA 56.300 56.300 58.357 -2.057 RESID 50 (K): CB 32.034 32.034 31.097 0.937 RESID 50 (K): H 8.003 8.003 8.152 -0.149 RESID 51 (R): N 121.278 121.278 120.278 1.000 RESID 51 (R): HA 4.200 4.200 4.107 0.093 RESID 51 (R): C 173.303 173.303 175.524 -2.221 RESID 51 (R): CA 56.283 56.283 57.386 -1.103 RESID 51 (R): CB 30.238 30.238 30.462 -0.224 RESID 51 (R): H 8.091 8.091 8.390 -0.299 RESID 52 (D): N 121.185 121.185 118.901 2.284 RESID 52 (D): HA 4.615 4.615 4.720 -0.105 RESID 52 (D): C 173.777 173.777 178.221 -4.444 RESID 52 (D): CA 53.979 53.979 56.498 -2.519 RESID 52 (D): CB 40.245 40.245 41.537 -1.292 RESID 52 (D): H 8.261 8.261 8.336 -0.075 RESID 53 (V): N 121.902 121.902 119.483 2.419 RESID 53 (V): HA 3.950 3.950 3.739 0.211 RESID 53 (V): C 173.279 173.279 177.921 -4.642 RESID 53 (V): CA 63.176 63.176 66.383 -3.207 RESID 53 (V): CB 32.099 32.099 31.544 0.555 RESID 53 (V): H 7.997 7.997 8.230 -0.233 RESID 54 (K): N 123.522 123.522 119.268 4.254 RESID 54 (K): HA 4.260 4.260 4.146 0.114 RESID 54 (K): C 174.481 174.481 178.496 -4.015 RESID 54 (K): CA 56.347 56.347 59.709 -3.362 RESID 54 (K): CB 32.099 32.099 32.124 -0.025 RESID 54 (K): H 8.054 8.054 7.892 0.162 RESID 55 (V): N 120.647 120.647 119.918 0.729 RESID 55 (V): HA 3.947 3.947 4.005 -0.058 RESID 55 (V): C 174.955 174.955 177.862 -2.907 RESID 55 (V): CA 64.600 64.600 64.150 0.450 RESID 55 (V): CB 31.877 31.877 31.156 0.721 RESID 55 (V): H 8.225 8.225 8.354 -0.129 RESID 56 (S): N 117.785 117.785 117.326 0.459 RESID 56 (S): HA 4.390 4.390 4.187 0.203 RESID 56 (S): C 172.300 172.300 176.561 -4.261 RESID 56 (S): CA 60.000 60.000 62.652 -2.652 RESID 56 (S): CB 62.879 62.879 63.067 -0.188 RESID 56 (S): H 8.260 8.260 8.271 -0.011 RESID 57 (L): N 123.318 123.318 122.432 0.886 RESID 57 (L): HA 4.090 4.090 4.136 -0.046 RESID 57 (L): C 175.932 175.932 178.233 -2.301 RESID 57 (L): CA 57.502 57.502 58.436 -0.934 RESID 57 (L): CB 41.721 41.721 42.361 -0.640 RESID 57 (L): H 8.091 8.091 8.162 -0.071 RESID 58 (F): N 118.020 118.020 118.585 -0.565 RESID 58 (F): HA 4.330 4.330 4.244 0.086 RESID 58 (F): C 174.912 174.912 177.494 -2.582 RESID 58 (F): CA 60.600 60.600 61.861 -1.261 RESID 58 (F): CB 38.552 38.552 39.076 -0.524 RESID 58 (F): H 8.066 8.066 8.585 -0.519 RESID 59 (T): N 115.324 115.324 116.578 -1.254 RESID 59 (T): HA 4.310 4.310 4.190 0.120 RESID 59 (T): C 173.380 173.380 176.327 -2.947 RESID 59 (T): CA 66.313 66.313 66.736 -0.423 RESID 59 (T): CB 67.700 67.700 68.775 -1.075 RESID 59 (T): H 8.287 8.287 8.116 0.171 RESID 60 (A): N 123.621 123.621 124.676 -1.055 RESID 60 (A): HA 4.280 4.280 4.093 0.187 RESID 60 (A): C 176.978 176.978 180.016 -3.038 RESID 60 (A): CA 55.100 55.100 55.213 -0.113 RESID 60 (A): CB 17.728 17.728 18.088 -0.360 RESID 60 (A): H 7.983 7.983 8.107 -0.124 RESID 61 (F): N 118.520 118.520 118.120 0.400 RESID 61 (F): HA 4.260 4.260 4.144 0.116 RESID 61 (F): C 175.369 175.369 177.553 -2.184 RESID 61 (F): CA 60.179 60.179 61.656 -1.477 RESID 61 (F): CB 38.706 38.706 38.734 -0.028 RESID 61 (F): H 8.007 8.007 8.692 -0.685 RESID 62 (F): N 122.314 122.314 120.267 2.047 RESID 62 (F): HA 4.000 4.000 4.033 -0.033 RESID 62 (F): C 174.697 174.697 177.285 -2.588 RESID 62 (F): CA 60.517 60.517 61.929 -1.412 RESID 62 (F): CB 38.770 38.770 38.975 -0.205 RESID 62 (F): H 8.546 8.546 8.082 0.464 RESID 63 (L): N 119.399 119.399 120.478 -1.079 RESID 63 (L): HA 3.870 3.870 3.679 0.191 RESID 63 (L): C 175.774 175.774 178.396 -2.622 RESID 63 (L): CA 56.925 56.925 58.660 -1.735 RESID 63 (L): CB 41.207 41.207 41.437 -0.230 RESID 63 (L): H 8.396 8.396 8.905 -0.509 RESID 64 (A): N 120.221 120.221 119.925 0.296 RESID 64 (A): HA 3.960 3.960 3.809 0.151 RESID 64 (A): C 177.267 177.267 179.390 -2.123 RESID 64 (A): CA 54.600 54.600 55.505 -0.905 RESID 64 (A): CB 17.784 17.784 17.788 -0.003 RESID 64 (A): H 8.025 8.025 8.296 -0.271 RESID 65 (T): N 113.648 113.648 115.479 -1.831 RESID 65 (T): HA 3.980 3.980 3.943 0.037 RESID 65 (T): CA 66.291 66.291 66.612 -0.321 RESID 65 (T): CB 67.914 67.914 68.750 -0.836 RESID 65 (T): H 7.717 7.717 7.678 0.039 RESID 66 (I): N 120.291 120.291 119.784 0.507 RESID 66 (I): HA 3.740 3.740 3.445 0.295 RESID 66 (I): C 174.951 174.951 177.998 -3.047 RESID 66 (I): CA 64.880 64.880 64.021 0.859 RESID 66 (I): CB 37.166 37.166 37.416 -0.250 RESID 66 (I): H 7.738 7.738 7.823 -0.085 RESID 67 (M): N 117.618 117.618 117.444 0.174 RESID 67 (M): HA 4.220 4.220 4.114 0.106 RESID 67 (M): C 175.142 175.142 177.558 -2.416 RESID 67 (M): CA 56.723 56.723 57.906 -1.183 RESID 67 (M): CB 31.951 31.951 33.585 -1.634 RESID 67 (M): H 7.823 7.823 8.356 -0.533 RESID 68 (G): N 107.110 107.110 105.771 1.339 RESID 68 (G): C 172.260 172.260 175.677 -3.417 RESID 68 (G): CA 45.800 45.800 45.493 0.307 RESID 68 (G): H 7.937 7.937 8.387 -0.450 RESID 69 (V): N 120.431 120.431 118.319 2.112 RESID 69 (V): HA 4.220 4.220 3.676 0.544 RESID 69 (V): CA 63.900 63.900 65.195 -1.295 RESID 69 (V): CB 31.506 31.506 31.896 -0.390 RESID 69 (V): H 7.697 7.697 8.195 -0.498 RESID 70 (R): N 121.420 121.420 115.700 5.720 RESID 70 (R): HA 3.810 3.810 4.445 -0.635 RESID 70 (R): CA 56.400 56.400 55.888 0.512 RESID 70 (R): CB 30.097 30.097 32.436 -2.339 RESID 70 (R): H 7.889 7.889 7.668 0.221 RESID 71 (F): N 119.949 119.949 125.682 -5.733 RESID 71 (F): HA 4.510 4.510 4.675 -0.165 RESID 71 (F): CA 58.600 58.600 57.494 1.106 RESID 71 (F): CB 39.145 39.145 38.669 0.476 RESID 71 (F): H 8.101 8.101 8.816 -0.715 RESID 72 (K): N 122.193 122.193 125.624 -3.431 RESID 72 (K): CA 56.800 56.800 56.876 -0.076 RESID 72 (K): CB 32.322 32.322 34.213 -1.891 RESID 72 (K): H 8.090 8.090 7.971 0.119 RESID 73 (R): N 119.650 119.650 125.156 -5.506 RESID 73 (R): CA 56.089 56.089 56.767 -0.678 RESID 73 (R): CB 30.171 30.171 28.719 1.452 RESID 73 (R): H 8.052 8.052 8.693 -0.641 RESID 74 (S): N 115.734 115.734 115.999 -0.265 RESID 74 (S): CA 58.355 58.355 58.999 -0.644 RESID 74 (S): CB 63.404 63.404 63.730 -0.326 RESID 74 (S): H 7.912 7.912 8.365 -0.453 RESID 75 (K): N 122.370 122.370 121.763 0.607 RESID 75 (K): CA 56.135 56.135 58.044 -1.909 RESID 75 (K): CB 32.175 32.175 32.839 -0.664 RESID 75 (K): H 8.067 8.067 8.097 -0.030 RESID 77 (I): N 119.592 119.592 118.314 1.278 RESID 77 (I): HA 3.810 3.810 3.959 -0.149 RESID 77 (I): CA 64.900 64.900 63.094 1.806 RESID 77 (I): CB 39.145 39.145 38.351 0.794 RESID 77 (I): H 7.837 7.837 7.960 -0.123 RESID 78 (M): N 121.645 121.645 118.723 2.922 RESID 78 (M): CA 52.982 52.982 59.671 -6.689 RESID 78 (M): CB 32.173 32.173 31.423 0.750 RESID 78 (M): H 7.950 7.950 8.030 -0.080 RESID 79 (P): HA 4.140 4.140 4.574 -0.434 RESID 79 (P): C 173.921 173.921 175.906 -1.985 RESID 79 (P): CA 62.800 62.800 62.647 0.153 RESID 79 (P): CB 31.136 31.136 29.366 1.770 RESID 80 (A): N 124.431 124.431 123.512 0.919 RESID 80 (A): HA 4.400 4.400 4.337 0.063 RESID 80 (A): C 176.234 176.234 178.864 -2.630 RESID 80 (A): CA 53.300 53.300 54.574 -1.274 RESID 80 (A): CB 18.498 18.498 19.477 -0.979 RESID 80 (A): H 8.320 8.320 8.371 -0.051 RESID 81 (G): N 106.834 106.834 106.968 -0.134 RESID 81 (G): C 172.398 172.398 175.458 -3.060 RESID 81 (G): CA 45.600 45.600 46.914 -1.314 RESID 81 (G): H 8.458 8.458 8.328 0.130 RESID 82 (L): N 121.043 121.043 120.984 0.059 RESID 82 (L): HA 4.200 4.200 3.954 0.246 RESID 82 (L): C 174.783 174.783 178.867 -4.084 RESID 82 (L): CA 56.300 56.300 57.562 -1.262 RESID 82 (L): CB 42.106 42.106 42.077 0.029 RESID 82 (L): H 7.687 7.687 7.624 0.063 RESID 83 (V): N 114.737 114.737 118.682 -3.945 RESID 83 (V): HA 3.980 3.980 3.574 0.406 RESID 83 (V): C 173.634 173.634 177.881 -4.247 RESID 83 (V): CA 62.400 62.400 67.109 -4.709 RESID 83 (V): CB 31.585 31.585 31.371 0.214 RESID 83 (V): H 7.602 7.602 7.575 0.027 RESID 84 (A): N 124.320 124.320 120.866 3.454 RESID 84 (A): HA 4.150 4.150 4.000 0.150 RESID 84 (A): C 175.746 175.746 179.871 -4.125 RESID 84 (A): CA 53.300 53.300 55.371 -2.071 RESID 84 (A): CB 18.241 18.241 17.847 0.394 RESID 84 (A): H 7.891 7.891 8.365 -0.474 RESID 85 (G): N 106.807 106.807 107.440 -0.633 RESID 85 (G): C 171.752 171.752 176.031 -4.279 RESID 85 (G): CA 45.249 45.249 46.639 -1.390 RESID 85 (G): H 8.204 8.204 7.917 0.287 RESID 86 (L): N 121.266 121.266 122.028 -0.762 RESID 86 (L): HA 4.380 4.380 4.165 0.215 RESID 86 (L): C 173.702 173.702 179.409 -5.707 RESID 86 (L): CA 55.000 55.000 57.295 -2.295 RESID 86 (L): CB 42.298 42.298 41.254 1.044 RESID 86 (L): H 7.718 7.718 8.101 -0.383 RESID 87 (S): N 115.658 115.658 116.102 -0.444 RESID 87 (S): HA 4.370 4.370 4.117 0.253 RESID 87 (S): C 172.479 172.479 176.541 -4.062 RESID 87 (S): CA 57.200 57.200 62.758 -5.558 RESID 87 (S): CB 64.174 64.174 63.103 1.071 RESID 87 (S): H 7.659 7.659 8.215 -0.556 RESID 88 (L): N 123.720 123.720 122.023 1.697 RESID 88 (L): HA 4.600 4.600 3.986 0.614 RESID 88 (L): C 175.932 175.932 178.859 -2.927 RESID 88 (L): CA 57.600 57.600 58.068 -0.468 RESID 88 (L): CB 41.400 41.400 41.998 -0.598 RESID 88 (L): H 8.733 8.733 8.069 0.664 RESID 89 (M): N 116.684 116.684 119.742 -3.058 RESID 89 (M): HA 4.280 4.280 4.105 0.175 RESID 89 (M): C 175.789 175.789 178.025 -2.236 RESID 89 (M): CA 56.915 56.915 58.804 -1.889 RESID 89 (M): CB 31.007 31.007 32.546 -1.539 RESID 89 (M): H 8.342 8.342 8.091 0.251 RESID 90 (M): N 119.182 119.182 117.689 1.493 RESID 90 (M): HA 4.110 4.110 4.091 0.019 RESID 90 (M): C 175.588 175.588 178.776 -3.188 RESID 90 (M): CA 57.951 57.951 58.952 -1.001 RESID 90 (M): CB 32.226 32.226 32.173 0.053 RESID 90 (M): H 7.720 7.720 8.220 -0.500 RESID 91 (I): N 119.077 119.077 119.971 -0.894 RESID 91 (I): HA 4.110 4.110 3.897 0.213 RESID 91 (I): C 174.634 174.634 177.391 -2.757 RESID 91 (I): CA 64.100 64.100 64.157 -0.057 RESID 91 (I): CB 37.143 37.143 38.364 -1.221 RESID 91 (I): H 7.662 7.662 8.278 -0.616 RESID 92 (L): N 119.646 119.646 120.843 -1.197 RESID 92 (L): HA 4.530 4.530 4.043 0.487 RESID 92 (L): C 175.430 175.430 177.980 -2.550 RESID 92 (L): CA 57.800 57.800 57.451 0.349 RESID 92 (L): CB 40.758 40.758 41.766 -1.008 RESID 92 (L): H 8.142 8.142 7.713 0.429 RESID 93 (R): N 116.394 116.394 117.652 -1.258 RESID 93 (R): HA 4.140 4.140 4.336 -0.196 RESID 93 (R): C 175.961 175.961 178.742 -2.781 RESID 93 (R): CA 59.100 59.100 57.580 1.520 RESID 93 (R): CB 29.404 29.404 30.819 -1.415 RESID 93 (R): H 7.893 7.893 7.980 -0.087 RESID 94 (L): N 119.114 119.114 121.936 -2.822 RESID 94 (L): HA 4.110 4.110 4.155 -0.045 RESID 94 (L): C 175.889 175.889 179.053 -3.164 RESID 94 (L): CA 57.300 57.300 57.272 0.028 RESID 94 (L): CB 41.296 41.296 41.901 -0.605 RESID 94 (L): H 7.622 7.622 8.194 -0.572 RESID 95 (V): N 117.704 117.704 120.649 -2.945 RESID 95 (V): HA 3.530 3.530 3.680 -0.150 RESID 95 (V): C 175.042 175.042 177.096 -2.054 RESID 95 (V): CA 66.419 66.419 66.150 0.269 RESID 95 (V): CB 31.357 31.357 31.635 -0.278 RESID 95 (V): H 8.026 8.026 7.880 0.146 RESID 96 (L): N 117.185 117.185 112.829 4.356 RESID 96 (L): HA 3.980 3.980 4.630 -0.650 RESID 96 (L): C 176.579 176.579 176.708 -0.129 RESID 96 (L): CA 56.800 56.800 53.684 3.116 RESID 96 (L): CB 40.951 40.951 41.429 -0.478 RESID 96 (L): H 7.893 7.893 7.536 0.357 RESID 97 (L): N 118.471 118.471 120.332 -1.861 RESID 97 (L): HA 4.180 4.180 4.005 0.175 RESID 97 (L): C 175.802 175.802 176.568 -0.766 RESID 97 (L): CA 56.300 56.300 55.848 0.452 RESID 97 (L): CB 41.592 41.592 41.374 0.218 RESID 97 (L): H 7.545 7.545 8.119 -0.574 RESID 98 (L): N 118.162 118.162 119.697 -1.535 RESID 98 (L): HA 4.230 4.230 4.546 -0.316 RESID 98 (L): C 174.174 174.174 177.229 -3.055 RESID 98 (L): CA 56.283 56.283 55.438 0.845 RESID 98 (L): CB 42.362 42.362 42.744 -0.382 RESID 98 (L): H 7.688 7.688 7.670 0.018 N HA C CA CB H RESID 3 (L): -0.483 ----- -3.316 1.019 0.166 0.325 RESID 4 (I): 0.184 -0.129 -2.283 0.838 -0.844 0.155 RESID 5 (G): 0.941 ----- -1.724 0.239 ----- -0.042 RESID 6 (F): -1.159 0.160 -2.228 -1.794 -0.152 -0.596 RESID 7 (G): 0.716 ----- -3.899 -0.579 ----- 0.440 RESID 8 (Y): -1.235 0.073 -3.522 -0.010 -0.173 0.410 RESID 9 (A): 0.911 0.022 -0.984 0.290 0.253 -0.362 RESID 10 (A): -1.149 -0.081 -3.220 -0.215 -0.701 0.683 RESID 11 (L): 1.563 -0.078 -2.209 -0.103 0.182 -0.085 RESID 12 (V): -1.844 0.108 -2.024 -1.416 0.680 -0.415 RESID 13 (T): 1.512 0.660 -2.653 -0.762 -0.867 0.078 RESID 14 (F): -0.996 0.166 -2.351 -0.814 -0.192 0.194 RESID 15 (G): 1.558 ----- -3.915 -0.193 ----- -0.454 RESID 16 (S): -1.576 0.082 ----- -1.491 -0.396 0.111 RESID 17 (I): -0.746 0.262 -4.276 -1.422 -0.043 -0.236 RESID 18 (F): -1.589 0.527 -2.960 -2.083 -0.122 -0.329 RESID 19 (G): 1.240 ----- -2.764 0.173 ----- 0.042 RESID 20 (Y): 1.837 0.246 -1.848 0.287 0.475 -0.524 RESID 21 (K): -1.340 0.402 -3.234 -1.150 -0.572 -0.278 RESID 22 (R): -2.259 ----- -2.334 -0.175 -0.618 -0.699 RESID 23 (R): -1.238 -0.099 -2.208 -0.900 -0.429 -0.298 RESID 24 (G): 4.964 ----- -1.303 -0.180 ----- 0.073 RESID 25 (G): 0.180 ----- -2.800 -0.060 ----- 0.134 RESID 26 (V): -0.830 0.034 0.170 -1.278 -0.930 0.190 RESID 27 (P): ----- ----- 2.133 -1.403 ----- ----- RESID 28 (S): -0.331 -0.373 ----- 1.383 ----- -0.366 RESID 29 (L): 1.976 0.131 -2.245 -0.724 1.049 0.332 RESID 30 (I): -2.516 0.689 -1.192 -0.874 0.087 -0.706 RESID 31 (A): -0.335 0.030 -2.755 0.625 -0.258 0.821 RESID 32 (G): -3.451 ----- -1.785 -0.423 ----- -0.045 RESID 33 (L): 0.207 -0.073 -2.443 -1.521 -0.279 -0.578 RESID 34 (F): 1.092 0.164 -3.142 -2.548 -0.089 -0.300 RESID 35 (V): -0.496 -0.157 -2.440 -0.868 0.670 -0.060 RESID 36 (G): 0.818 ----- -2.130 -1.167 ----- -0.356 RESID 37 (C): -1.408 0.101 -2.996 -0.855 32.593 0.135 RESID 38 (L): 1.149 0.059 -1.719 -2.146 0.839 -0.483 RESID 39 (A): -0.605 0.119 -1.653 -1.575 0.030 -0.122 RESID 40 (G): 0.191 ----- -3.483 -1.531 ----- 0.010 RESID 41 (Y): -0.848 -0.319 -2.897 -1.926 -0.353 -0.597 RESID 42 (G): 1.587 ----- -3.093 0.552 ----- 0.235 RESID 43 (A): -2.036 -0.016 -0.802 0.359 -0.689 -0.151 RESID 44 (Y): -1.186 0.151 -1.211 -1.344 0.603 -0.042 RESID 45 (R): -5.508 0.065 -1.062 -1.716 0.672 -0.647 RESID 46 (V): 1.427 0.456 -1.505 -2.194 0.411 -0.524 RESID 47 (S): 2.728 -0.055 -2.469 -1.276 0.711 -0.348 RESID 48 (N): 1.456 -0.172 ----- -0.956 -1.062 0.422 RESID 49 (D): 1.682 -0.166 ----- 1.099 -1.661 0.218 RESID 50 (K): 2.489 0.235 -3.191 -2.057 0.937 -0.149 RESID 51 (R): 1.000 0.093 -2.221 -1.103 -0.224 -0.299 RESID 52 (D): 2.284 -0.105 -4.444 -2.519 -1.292 -0.075 RESID 53 (V): 2.419 0.211 -4.642 -3.207 0.555 -0.233 RESID 54 (K): 4.254 0.114 -4.015 -3.362 -0.025 0.162 RESID 55 (V): 0.729 -0.058 -2.907 0.450 0.721 -0.129 RESID 56 (S): 0.459 0.203 -4.261 -2.652 -0.188 -0.011 RESID 57 (L): 0.886 -0.046 -2.301 -0.934 -0.640 -0.071 RESID 58 (F): -0.565 0.086 -2.582 -1.261 -0.524 -0.519 RESID 59 (T): -1.254 0.120 -2.947 -0.423 -1.075 0.171 RESID 60 (A): -1.055 0.187 -3.038 -0.113 -0.360 -0.124 RESID 61 (F): 0.400 0.116 -2.184 -1.477 -0.028 -0.685 RESID 62 (F): 2.047 -0.033 -2.588 -1.412 -0.205 0.464 RESID 63 (L): -1.079 0.191 -2.622 -1.735 -0.230 -0.509 RESID 64 (A): 0.296 0.151 -2.123 -0.905 -0.003 -0.271 RESID 65 (T): -1.831 0.037 ----- -0.321 -0.836 0.039 RESID 66 (I): 0.507 0.295 -3.047 0.859 -0.250 -0.085 RESID 67 (M): 0.174 0.106 -2.416 -1.183 -1.634 -0.533 RESID 68 (G): 1.339 ----- -3.417 0.307 ----- -0.450 RESID 69 (V): 2.112 0.544 ----- -1.295 -0.390 -0.498 RESID 70 (R): 5.720 -0.635 ----- 0.512 -2.339 0.221 RESID 71 (F): -5.733 -0.165 ----- 1.106 0.476 -0.715 RESID 72 (K): -3.431 ----- ----- -0.076 -1.891 0.119 RESID 73 (R): -5.506 ----- ----- -0.678 1.452 -0.641 RESID 74 (S): -0.265 ----- ----- -0.644 -0.326 -0.453 RESID 75 (K): 0.607 ----- ----- -1.909 -0.664 -0.030 RESID 77 (I): 1.278 -0.149 ----- 1.806 0.794 -0.123 RESID 78 (M): 2.922 ----- ----- -6.689 0.750 -0.080 RESID 79 (P): ----- -0.434 -1.985 0.153 1.770 ----- RESID 80 (A): 0.919 0.063 -2.630 -1.274 -0.979 -0.051 RESID 81 (G): -0.134 ----- -3.060 -1.314 ----- 0.130 RESID 82 (L): 0.059 0.246 -4.084 -1.262 0.029 0.063 RESID 83 (V): -3.945 0.406 -4.247 -4.709 0.214 0.027 RESID 84 (A): 3.454 0.150 -4.125 -2.071 0.394 -0.474 RESID 85 (G): -0.633 ----- -4.279 -1.390 ----- 0.287 RESID 86 (L): -0.762 0.215 -5.707 -2.295 1.044 -0.383 RESID 87 (S): -0.444 0.253 -4.062 -5.558 1.071 -0.556 RESID 88 (L): 1.697 0.614 -2.927 -0.468 -0.598 0.664 RESID 89 (M): -3.058 0.175 -2.236 -1.889 -1.539 0.251 RESID 90 (M): 1.493 0.019 -3.188 -1.001 0.053 -0.500 RESID 91 (I): -0.894 0.213 -2.757 -0.057 -1.221 -0.616 RESID 92 (L): -1.197 0.487 -2.550 0.349 -1.008 0.429 RESID 93 (R): -1.258 -0.196 -2.781 1.520 -1.415 -0.087 RESID 94 (L): -2.822 -0.045 -3.164 0.028 -0.605 -0.572 RESID 95 (V): -2.945 -0.150 -2.054 0.269 -0.278 0.146 RESID 96 (L): 4.356 -0.650 -0.129 3.116 -0.478 0.357 RESID 97 (L): -1.861 0.175 -0.766 0.452 0.218 -0.574 RESID 98 (L): -1.535 -0.316 -3.055 0.845 -0.382 0.018 DATA CS_STAT_INFO N RMS: 2.097 ppm Count: 94 Average Difference: 0.013 +/- 2.109 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 100 Average Difference: -0.084 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 2.856 ppm Count: 81 Average Difference: 2.611 +/- 1.164 ppm DATA CS_STAT_INFO CA RMS: 1.660 ppm Count: 96 Average Difference: 0.820 +/- 1.451 ppm DATA CS_STAT_INFO CB RMS: 3.723 ppm Count: 81 Average Difference: -0.181 +/- 3.742 ppm DATA CS_STAT_INFO HN RMS: 0.375 ppm Count: 94 Average Difference: 0.125 +/- 0.355 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 122.300 -1.764 RESID 2 (D): CA 55.918 55.918 54.504 1.414 RESID 2 (D): CB 37.959 37.959 41.166 -3.207 RESID 2 (D): H 7.863 7.863 8.430 -0.567 RESID 3 (L): N 121.414 121.414 125.482 -4.068 RESID 3 (L): C 176.162 176.162 178.241 -2.079 RESID 3 (L): CA 57.600 57.600 55.312 2.288 RESID 3 (L): CB 41.657 41.657 42.908 -1.252 RESID 3 (L): H 8.285 8.285 8.453 -0.168 RESID 4 (I): N 118.854 118.854 119.266 -0.412 RESID 4 (I): HA 3.740 3.740 3.882 -0.142 RESID 4 (I): C 175.228 175.228 178.035 -2.807 RESID 4 (I): CA 64.500 64.500 63.204 1.296 RESID 4 (I): CB 37.102 37.102 38.303 -1.201 RESID 4 (I): H 8.031 8.031 7.980 0.051 RESID 5 (G): N 107.478 107.478 106.389 1.089 RESID 5 (G): C 174.424 174.424 175.777 -1.353 RESID 5 (G): CA 47.059 47.059 46.525 0.534 RESID 5 (G): H 8.148 8.148 8.447 -0.299 RESID 6 (F): N 122.774 122.774 123.766 -0.992 RESID 6 (F): HA 4.480 4.480 4.390 0.090 RESID 6 (F): C 175.113 175.113 177.057 -1.944 RESID 6 (F): CA 60.017 60.017 61.066 -1.049 RESID 6 (F): CB 38.774 38.774 38.478 0.296 RESID 6 (F): H 8.194 8.194 7.890 0.304 RESID 7 (G): N 107.938 107.938 106.530 1.408 RESID 7 (G): C 171.838 171.838 175.751 -3.913 RESID 7 (G): CA 47.100 47.100 47.496 -0.396 RESID 7 (G): H 8.697 8.697 8.572 0.125 RESID 8 (Y): N 121.785 121.785 123.301 -1.516 RESID 8 (Y): HA 4.150 4.150 4.086 0.064 RESID 8 (Y): C 174.180 174.180 177.602 -3.422 RESID 8 (Y): CA 61.300 61.300 61.198 0.102 RESID 8 (Y): CB 37.959 37.959 38.368 -0.409 RESID 8 (Y): H 8.710 8.710 8.160 0.550 RESID 9 (A): N 120.233 120.233 119.217 1.016 RESID 9 (A): HA 3.950 3.950 4.034 -0.084 RESID 9 (A): C 178.059 178.059 179.039 -0.980 RESID 9 (A): CA 54.872 54.872 54.726 0.146 RESID 9 (A): CB 17.562 17.562 17.696 -0.134 RESID 9 (A): H 7.843 7.843 8.108 -0.265 RESID 10 (A): N 121.797 121.797 123.072 -1.275 RESID 10 (A): HA 3.950 3.950 4.024 -0.074 RESID 10 (A): C 176.191 176.191 179.444 -3.253 RESID 10 (A): CA 54.600 54.600 54.803 -0.203 RESID 10 (A): CB 17.562 17.562 18.215 -0.653 RESID 10 (A): H 8.212 8.212 7.502 0.710 RESID 11 (L): N 119.442 119.442 117.977 1.465 RESID 11 (L): HA 3.937 3.937 3.945 -0.008 RESID 11 (L): C 176.694 176.694 178.780 -2.086 RESID 11 (L): CA 57.800 57.800 57.847 -0.047 RESID 11 (L): CB 41.222 41.222 41.074 0.148 RESID 11 (L): H 8.065 8.065 7.969 0.096 RESID 12 (V): N 118.323 118.323 120.402 -2.079 RESID 12 (V): HA 3.640 3.640 3.515 0.125 RESID 12 (V): C 176.536 176.536 178.378 -1.842 RESID 12 (V): CA 65.400 65.400 66.980 -1.579 RESID 12 (V): CB 31.135 31.135 31.335 -0.200 RESID 12 (V): H 8.051 8.051 8.441 -0.390 RESID 13 (T): N 118.298 118.298 116.428 1.870 RESID 13 (T): HA 4.660 4.660 4.058 0.602 RESID 13 (T): C 173.734 173.734 176.452 -2.718 RESID 13 (T): CA 66.300 66.300 66.596 -0.296 RESID 13 (T): CB 67.775 67.775 68.464 -0.689 RESID 13 (T): H 7.944 7.944 7.955 -0.011 RESID 14 (F): N 121.328 121.328 122.466 -1.138 RESID 14 (F): HA 4.340 4.340 4.278 0.062 RESID 14 (F): C 174.783 174.783 177.437 -2.654 RESID 14 (F): CA 60.500 60.500 61.943 -1.443 RESID 14 (F): CB 38.626 38.626 38.930 -0.304 RESID 14 (F): H 8.567 8.567 8.457 0.110 RESID 15 (G): N 106.871 106.871 105.176 1.695 RESID 15 (G): C 172.858 172.858 176.640 -3.782 RESID 15 (G): CA 46.900 46.900 47.188 -0.288 RESID 15 (G): H 8.475 8.475 8.911 -0.436 RESID 16 (S): N 116.214 116.214 118.739 -2.525 RESID 16 (S): HA 4.280 4.280 4.297 -0.017 RESID 16 (S): CA 60.300 60.300 62.305 -2.005 RESID 16 (S): CB 62.879 62.879 63.297 -0.417 RESID 16 (S): H 7.963 7.963 8.007 -0.044 RESID 17 (I): N 121.024 121.024 121.536 -0.512 RESID 17 (I): HA 3.946 3.946 3.830 0.116 RESID 17 (I): C 173.935 173.935 177.800 -3.865 RESID 17 (I): CA 63.100 63.100 65.097 -1.997 RESID 17 (I): CB 38.107 38.107 38.150 -0.043 RESID 17 (I): H 7.676 7.676 8.044 -0.368 RESID 18 (F): N 117.142 117.142 120.444 -3.302 RESID 18 (F): HA 4.430 4.430 4.095 0.335 RESID 18 (F): C 173.504 173.504 177.522 -4.018 RESID 18 (F): CA 58.500 58.500 60.446 -1.946 RESID 18 (F): CB 38.774 38.774 38.641 0.133 RESID 18 (F): H 7.703 7.703 8.334 -0.631 RESID 19 (G): N 107.303 107.303 106.639 0.664 RESID 19 (G): C 171.593 171.593 174.097 -2.504 RESID 19 (G): CA 45.600 45.600 45.963 -0.363 RESID 19 (G): H 7.722 7.722 7.898 -0.176 RESID 20 (Y): N 119.862 119.862 118.152 1.710 RESID 20 (Y): HA 4.392 4.392 4.102 0.290 RESID 20 (Y): C 173.174 173.174 175.223 -2.049 RESID 20 (Y): CA 58.500 58.500 58.930 -0.430 RESID 20 (Y): CB 38.404 38.404 39.135 -0.731 RESID 20 (Y): H 7.880 7.880 7.631 0.249 RESID 21 (K): N 122.335 122.335 121.577 0.758 RESID 21 (K): HA 4.390 4.390 4.147 0.243 RESID 21 (K): C 173.547 173.547 175.917 -2.370 RESID 21 (K): CA 55.800 55.800 57.232 -1.432 RESID 21 (K): CB 32.396 32.396 32.990 -0.595 RESID 21 (K): H 7.934 7.934 7.931 0.003 RESID 22 (R): N 120.612 120.612 121.166 -0.554 RESID 22 (R): C 173.547 173.547 176.764 -3.217 RESID 22 (R): CA 55.834 55.834 55.209 0.625 RESID 22 (R): CB 30.101 30.101 31.920 -1.819 RESID 22 (R): H 7.905 7.905 8.420 -0.515 RESID 23 (R): N 121.748 121.748 121.726 0.022 RESID 23 (R): HA 4.310 4.310 4.648 -0.338 RESID 23 (R): C 173.863 173.863 176.600 -2.737 RESID 23 (R): CA 55.800 55.800 56.571 -0.771 RESID 23 (R): CB 30.245 30.245 30.850 -0.605 RESID 23 (R): H 8.175 8.175 8.717 -0.542 RESID 24 (G): N 109.528 109.528 104.352 5.176 RESID 24 (G): C 171.752 171.752 172.918 -1.166 RESID 24 (G): CA 44.900 44.900 45.419 -0.519 RESID 24 (G): H 8.264 8.264 8.211 0.053 RESID 25 (G): N 108.563 108.563 109.231 -0.668 RESID 25 (G): C 171.701 171.701 174.875 -3.174 RESID 25 (G): CA 44.600 44.600 44.568 0.032 RESID 25 (G): H 8.208 8.208 8.155 0.053 RESID 26 (V): N 121.164 121.164 121.707 -0.543 RESID 26 (V): HA 4.010 4.010 3.937 0.073 RESID 26 (V): C 175.888 175.888 176.080 -0.192 RESID 26 (V): CA 63.900 63.900 66.065 -2.165 RESID 26 (V): CB 30.690 30.690 30.891 -0.201 RESID 26 (V): H 8.485 8.485 8.375 0.110 RESID 27 (P): C 177.660 177.660 175.968 1.692 RESID 27 (P): CA 61.847 61.847 63.550 -1.703 RESID 28 (S): N 116.023 116.023 115.370 0.653 RESID 28 (S): HA 4.280 4.280 4.539 -0.259 RESID 28 (S): CA 61.100 61.100 59.606 1.494 RESID 28 (S): H 7.948 7.948 8.321 -0.373 RESID 29 (L): N 124.029 124.029 122.402 1.627 RESID 29 (L): HA 4.170 4.170 4.067 0.103 RESID 29 (L): C 176.132 176.132 178.695 -2.563 RESID 29 (L): CA 57.500 57.500 58.244 -0.744 RESID 29 (L): CB 42.038 42.038 40.937 1.101 RESID 29 (L): H 8.201 8.201 7.794 0.407 RESID 30 (I): N 117.098 117.098 119.807 -2.709 RESID 30 (I): HA 4.370 4.370 3.677 0.693 RESID 30 (I): C 176.478 176.478 177.438 -0.960 RESID 30 (I): CA 63.079 63.079 63.112 -0.033 RESID 30 (I): CB 36.973 36.973 37.156 -0.183 RESID 30 (I): H 7.662 7.662 8.319 -0.657 RESID 31 (A): N 122.447 122.447 121.571 0.876 RESID 31 (A): HA 4.034 4.034 4.019 0.015 RESID 31 (A): C 177.067 177.067 179.858 -2.791 RESID 31 (A): CA 55.962 55.962 55.362 0.600 RESID 31 (A): CB 17.856 17.856 18.075 -0.219 RESID 31 (A): H 8.096 8.096 7.271 0.825 RESID 32 (G): N 104.056 104.056 107.583 -3.527 RESID 32 (G): C 174.251 174.251 175.809 -1.558 RESID 32 (G): CA 46.500 46.500 46.768 -0.268 RESID 32 (G): H 8.123 8.123 8.239 -0.116 RESID 33 (L): N 123.250 123.250 123.359 -0.109 RESID 33 (L): HA 3.857 3.857 3.986 -0.129 RESID 33 (L): C 176.033 176.033 178.392 -2.359 RESID 33 (L): CA 56.668 56.668 58.149 -1.481 RESID 33 (L): CB 41.721 41.721 41.967 -0.246 RESID 33 (L): H 7.914 7.914 8.432 -0.518 RESID 34 (F): N 119.757 119.757 118.677 1.080 RESID 34 (F): HA 4.200 4.200 4.061 0.139 RESID 34 (F): C 174.374 174.374 177.352 -2.978 RESID 34 (F): CA 59.876 59.876 62.460 -2.584 RESID 34 (F): CB 38.834 38.834 39.208 -0.374 RESID 34 (F): H 8.287 8.287 8.214 0.073 RESID 35 (V): N 117.791 117.791 118.713 -0.922 RESID 35 (V): HA 3.610 3.610 3.670 -0.060 RESID 35 (V): C 176.205 176.205 178.438 -2.233 RESID 35 (V): CA 64.559 64.559 67.118 -2.559 RESID 35 (V): CB 31.432 31.432 31.594 -0.162 RESID 35 (V): H 8.235 8.235 8.323 -0.088 RESID 36 (G): N 108.551 108.551 107.057 1.494 RESID 36 (G): C 173.749 173.749 175.478 -1.729 RESID 36 (G): CA 46.083 46.083 47.026 -0.943 RESID 36 (G): H 8.178 8.178 8.612 -0.434 RESID 37 (C): N 121.173 121.173 122.527 -1.354 RESID 37 (C): HA 4.180 4.180 4.170 0.010 RESID 37 (C): C 173.710 173.710 176.600 -2.890 RESID 37 (C): CA 63.000 63.000 63.712 -0.712 RESID 37 (C): CB 60.283 60.283 27.733 32.550 RESID 37 (C): H 8.253 8.253 8.119 0.134 RESID 38 (L): N 120.283 120.283 120.693 -0.410 RESID 38 (L): HA 4.060 4.060 4.194 -0.134 RESID 38 (L): C 176.679 176.679 178.121 -1.442 RESID 38 (L): CA 56.027 56.027 58.071 -2.044 RESID 38 (L): CB 41.464 41.464 41.106 0.358 RESID 38 (L): H 7.965 7.965 8.530 -0.565 RESID 39 (A): N 122.249 122.249 122.657 -0.408 RESID 39 (A): HA 4.142 4.142 4.019 0.123 RESID 39 (A): C 177.915 177.915 179.331 -1.416 RESID 39 (A): CA 53.717 53.717 55.425 -1.708 RESID 39 (A): CB 17.985 17.985 18.171 -0.186 RESID 39 (A): H 8.066 8.066 8.098 -0.033 RESID 40 (G): N 107.377 107.377 106.915 0.462 RESID 40 (G): C 172.527 172.527 175.960 -3.433 RESID 40 (G): CA 45.450 45.450 46.965 -1.516 RESID 40 (G): H 8.172 8.172 8.475 -0.302 RESID 41 (Y): N 122.409 122.409 123.288 -0.879 RESID 41 (Y): HA 3.799 3.799 4.294 -0.495 RESID 41 (Y): C 174.208 174.208 176.297 -2.089 RESID 41 (Y): CA 59.245 59.245 61.040 -1.795 RESID 41 (Y): CB 37.936 37.936 38.473 -0.537 RESID 41 (Y): H 7.800 7.800 8.249 -0.449 RESID 42 (G): N 106.935 106.935 106.062 0.873 RESID 42 (G): C 172.642 172.642 174.923 -2.281 RESID 42 (G): CA 46.265 46.265 45.484 0.781 RESID 42 (G): H 8.199 8.199 7.705 0.494 RESID 43 (A): N 123.018 123.018 124.289 -1.271 RESID 43 (A): HA 4.150 4.150 4.094 0.056 RESID 43 (A): C 176.398 176.398 177.464 -1.066 RESID 43 (A): CA 52.883 52.883 53.615 -0.732 RESID 43 (A): CB 18.241 18.241 19.078 -0.837 RESID 43 (A): H 7.758 7.758 7.816 -0.058 RESID 44 (Y): N 119.664 119.664 119.005 0.659 RESID 44 (Y): HA 4.318 4.318 4.180 0.138 RESID 44 (Y): C 174.180 174.180 175.663 -1.483 RESID 44 (Y): CA 58.593 58.593 58.663 -0.070 RESID 44 (Y): CB 38.192 38.192 36.764 1.428 RESID 44 (Y): H 7.920 7.920 8.169 -0.249 RESID 45 (R): N 119.516 119.516 123.754 -4.238 RESID 45 (R): HA 3.930 3.930 3.792 0.138 RESID 45 (R): C 174.423 174.423 174.833 -0.410 RESID 45 (R): CA 56.027 56.027 57.370 -1.343 RESID 45 (R): CB 30.173 30.173 29.644 0.529 RESID 45 (R): H 7.956 7.956 8.727 -0.771 RESID 46 (V): N 116.437 116.437 115.133 1.304 RESID 46 (V): HA 4.060 4.060 3.624 0.436 RESID 46 (V): C 173.806 173.806 175.710 -1.904 RESID 46 (V): CA 62.300 62.300 63.033 -0.733 RESID 46 (V): CB 31.521 31.521 30.915 0.606 RESID 46 (V): H 7.489 7.489 7.976 -0.487 RESID 47 (S): N 117.185 117.185 114.068 3.117 RESID 47 (S): HA 4.401 4.401 4.164 0.237 RESID 47 (S): C 172.074 172.074 175.289 -3.215 RESID 47 (S): CA 58.133 58.133 59.754 -1.621 RESID 47 (S): CB 63.468 63.468 64.040 -0.571 RESID 47 (S): H 7.728 7.728 7.808 -0.080 RESID 48 (N): N 121.049 121.049 120.393 0.656 RESID 48 (N): HA 4.590 4.590 4.580 0.010 RESID 48 (N): CA 53.600 53.600 54.320 -0.720 RESID 48 (N): CB 38.641 38.641 37.176 1.465 RESID 48 (N): H 8.228 8.228 8.874 -0.646 RESID 49 (D): N 120.276 120.276 121.204 -0.928 RESID 49 (D): HA 4.530 4.530 4.718 -0.188 RESID 49 (D): CA 54.202 54.202 54.931 -0.729 RESID 49 (D): CB 40.374 40.374 42.336 -1.962 RESID 49 (D): H 8.192 8.192 8.611 -0.419 RESID 50 (K): N 120.660 120.660 120.527 0.133 RESID 50 (K): HA 4.200 4.200 4.646 -0.446 RESID 50 (K): C 173.474 173.474 175.712 -2.238 RESID 50 (K): CA 56.300 56.300 55.320 0.980 RESID 50 (K): CB 32.034 32.034 34.243 -2.209 RESID 50 (K): H 8.003 8.003 7.741 0.262 RESID 51 (R): N 121.278 121.278 119.263 2.015 RESID 51 (R): HA 4.200 4.200 4.154 0.046 RESID 51 (R): C 173.303 173.303 175.776 -2.473 RESID 51 (R): CA 56.283 56.283 56.881 -0.598 RESID 51 (R): CB 30.238 30.238 30.733 -0.495 RESID 51 (R): H 8.091 8.091 8.402 -0.311 RESID 52 (D): N 121.185 121.185 118.354 2.831 RESID 52 (D): HA 4.615 4.615 4.627 -0.012 RESID 52 (D): C 173.777 173.777 177.493 -3.716 RESID 52 (D): CA 53.979 53.979 55.503 -1.524 RESID 52 (D): CB 40.245 40.245 41.150 -0.905 RESID 52 (D): H 8.261 8.261 8.371 -0.110 RESID 53 (V): N 121.902 121.902 118.029 3.873 RESID 53 (V): HA 3.950 3.950 4.341 -0.391 RESID 53 (V): C 173.279 173.279 177.048 -3.769 RESID 53 (V): CA 63.176 63.176 62.266 0.910 RESID 53 (V): CB 32.099 32.099 32.337 -0.239 RESID 53 (V): H 7.997 7.997 7.966 0.031 RESID 54 (K): N 123.522 123.522 121.667 1.855 RESID 54 (K): HA 4.260 4.260 4.025 0.235 RESID 54 (K): C 174.481 174.481 178.469 -3.988 RESID 54 (K): CA 56.347 56.347 60.109 -3.762 RESID 54 (K): CB 32.099 32.099 31.848 0.251 RESID 54 (K): H 8.054 8.054 7.552 0.502 RESID 55 (V): N 120.647 120.647 117.187 3.460 RESID 55 (V): HA 3.947 3.947 3.882 0.065 RESID 55 (V): C 174.955 174.955 178.107 -3.152 RESID 55 (V): CA 64.600 64.600 65.130 -0.530 RESID 55 (V): CB 31.877 31.877 30.736 1.141 RESID 55 (V): H 8.225 8.225 8.083 0.142 RESID 56 (S): N 117.785 117.785 116.276 1.509 RESID 56 (S): HA 4.390 4.390 4.224 0.166 RESID 56 (S): C 172.300 172.300 176.659 -4.359 RESID 56 (S): CA 60.000 60.000 62.096 -2.095 RESID 56 (S): CB 62.879 62.879 63.000 -0.121 RESID 56 (S): H 8.260 8.260 8.000 0.260 RESID 57 (L): N 123.318 123.318 122.160 1.158 RESID 57 (L): HA 4.090 4.090 4.174 -0.084 RESID 57 (L): C 175.932 175.932 178.200 -2.268 RESID 57 (L): CA 57.502 57.502 58.143 -0.641 RESID 57 (L): CB 41.721 41.721 42.064 -0.343 RESID 57 (L): H 8.091 8.091 8.170 -0.079 RESID 58 (F): N 118.020 118.020 118.977 -0.957 RESID 58 (F): HA 4.330 4.330 4.019 0.311 RESID 58 (F): C 174.912 174.912 177.497 -2.585 RESID 58 (F): CA 60.600 60.600 61.908 -1.308 RESID 58 (F): CB 38.552 38.552 38.803 -0.251 RESID 58 (F): H 8.066 8.066 8.860 -0.794 RESID 59 (T): N 115.324 115.324 115.885 -0.561 RESID 59 (T): HA 4.310 4.310 4.115 0.195 RESID 59 (T): C 173.380 173.380 176.586 -3.206 RESID 59 (T): CA 66.313 66.313 66.420 -0.107 RESID 59 (T): CB 67.700 67.700 68.420 -0.720 RESID 59 (T): H 8.287 8.287 8.551 -0.264 RESID 60 (A): N 123.621 123.621 124.709 -1.088 RESID 60 (A): HA 4.280 4.280 4.091 0.189 RESID 60 (A): C 176.978 176.978 180.009 -3.031 RESID 60 (A): CA 55.100 55.100 55.084 0.016 RESID 60 (A): CB 17.728 17.728 18.155 -0.427 RESID 60 (A): H 7.983 7.983 8.057 -0.074 RESID 61 (F): N 118.520 118.520 118.847 -0.327 RESID 61 (F): HA 4.260 4.260 4.156 0.104 RESID 61 (F): C 175.369 175.369 177.333 -1.964 RESID 61 (F): CA 60.179 60.179 61.607 -1.428 RESID 61 (F): CB 38.706 38.706 39.069 -0.363 RESID 61 (F): H 8.007 8.007 8.781 -0.774 RESID 62 (F): N 122.314 122.314 119.868 2.446 RESID 62 (F): HA 4.000 4.000 4.089 -0.089 RESID 62 (F): C 174.697 174.697 177.566 -2.869 RESID 62 (F): CA 60.517 60.517 62.896 -2.379 RESID 62 (F): CB 38.770 38.770 39.029 -0.259 RESID 62 (F): H 8.546 8.546 8.217 0.329 RESID 63 (L): N 119.399 119.399 119.745 -0.346 RESID 63 (L): HA 3.870 3.870 3.848 0.022 RESID 63 (L): C 175.774 175.774 178.561 -2.787 RESID 63 (L): CA 56.925 56.925 58.821 -1.896 RESID 63 (L): CB 41.207 41.207 41.729 -0.522 RESID 63 (L): H 8.396 8.396 8.687 -0.291 RESID 64 (A): N 120.221 120.221 120.695 -0.474 RESID 64 (A): HA 3.960 3.960 3.824 0.136 RESID 64 (A): C 177.267 177.267 179.448 -2.181 RESID 64 (A): CA 54.600 54.600 55.285 -0.685 RESID 64 (A): CB 17.784 17.784 17.820 -0.036 RESID 64 (A): H 8.025 8.025 7.948 0.077 RESID 65 (T): N 113.648 113.648 115.133 -1.485 RESID 65 (T): HA 3.980 3.980 3.835 0.145 RESID 65 (T): CA 66.291 66.291 67.102 -0.811 RESID 65 (T): CB 67.914 67.914 68.767 -0.853 RESID 65 (T): H 7.717 7.717 7.845 -0.128 RESID 66 (I): N 120.291 120.291 121.030 -0.739 RESID 66 (I): HA 3.740 3.740 3.580 0.160 RESID 66 (I): C 174.951 174.951 177.594 -2.643 RESID 66 (I): CA 64.880 64.880 64.469 0.411 RESID 66 (I): CB 37.166 37.166 37.971 -0.805 RESID 66 (I): H 7.738 7.738 7.753 -0.015 RESID 67 (M): N 117.618 117.618 117.435 0.183 RESID 67 (M): HA 4.220 4.220 4.046 0.174 RESID 67 (M): C 175.142 175.142 178.167 -3.025 RESID 67 (M): CA 56.723 56.723 58.241 -1.518 RESID 67 (M): CB 31.951 31.951 33.083 -1.132 RESID 67 (M): H 7.823 7.823 8.493 -0.670 RESID 68 (G): N 107.110 107.110 105.501 1.609 RESID 68 (G): C 172.260 172.260 174.503 -2.243 RESID 68 (G): CA 45.800 45.800 46.115 -0.315 RESID 68 (G): H 7.937 7.937 8.266 -0.329 RESID 69 (V): N 120.431 120.431 117.518 2.913 RESID 69 (V): HA 4.220 4.220 3.799 0.421 RESID 69 (V): CA 63.900 63.900 64.527 -0.627 RESID 69 (V): CB 31.506 31.506 31.835 -0.329 RESID 69 (V): H 7.697 7.697 7.831 -0.134 RESID 70 (R): N 121.420 121.420 119.931 1.489 RESID 70 (R): HA 3.810 3.810 4.168 -0.358 RESID 70 (R): CA 56.400 56.400 57.243 -0.843 RESID 70 (R): CB 30.097 30.097 30.719 -0.622 RESID 70 (R): H 7.889 7.889 7.898 -0.009 RESID 71 (F): N 119.949 119.949 124.860 -4.911 RESID 71 (F): HA 4.510 4.510 4.581 -0.071 RESID 71 (F): CA 58.600 58.600 59.078 -0.478 RESID 71 (F): CB 39.145 39.145 40.331 -1.186 RESID 71 (F): H 8.101 8.101 8.542 -0.441 RESID 72 (K): N 122.193 122.193 119.915 2.278 RESID 72 (K): CA 56.800 56.800 56.312 0.488 RESID 72 (K): CB 32.322 32.322 33.171 -0.849 RESID 72 (K): H 8.090 8.090 7.780 0.310 RESID 73 (R): N 119.650 119.650 117.022 2.628 RESID 73 (R): CA 56.089 56.089 55.399 0.690 RESID 73 (R): CB 30.171 30.171 31.581 -1.410 RESID 73 (R): H 8.052 8.052 8.299 -0.247 RESID 74 (S): N 115.734 115.734 120.220 -4.486 RESID 74 (S): CA 58.355 58.355 59.552 -1.197 RESID 74 (S): CB 63.404 63.404 64.157 -0.753 RESID 74 (S): H 7.912 7.912 8.846 -0.934 RESID 75 (K): N 122.370 122.370 120.917 1.453 RESID 75 (K): CA 56.135 56.135 57.659 -1.524 RESID 75 (K): CB 32.175 32.175 32.994 -0.819 RESID 75 (K): H 8.067 8.067 8.412 -0.345 RESID 77 (I): N 119.592 119.592 114.352 5.240 RESID 77 (I): HA 3.810 3.810 4.357 -0.547 RESID 77 (I): CA 64.900 64.900 60.793 4.107 RESID 77 (I): CB 39.145 39.145 38.306 0.839 RESID 77 (I): H 7.837 7.837 8.046 -0.209 RESID 78 (M): N 121.645 121.645 120.357 1.288 RESID 78 (M): CA 52.982 52.982 58.206 -5.224 RESID 78 (M): CB 32.173 32.173 31.442 0.731 RESID 78 (M): H 7.950 7.950 8.115 -0.165 RESID 79 (P): HA 4.140 4.140 4.493 -0.353 RESID 79 (P): C 173.921 173.921 176.158 -2.237 RESID 79 (P): CA 62.800 62.800 62.522 0.278 RESID 79 (P): CB 31.136 31.136 29.928 1.208 RESID 80 (A): N 124.431 124.431 127.864 -3.433 RESID 80 (A): HA 4.400 4.400 4.231 0.169 RESID 80 (A): C 176.234 176.234 179.087 -2.853 RESID 80 (A): CA 53.300 53.300 54.951 -1.651 RESID 80 (A): CB 18.498 18.498 18.920 -0.422 RESID 80 (A): H 8.320 8.320 7.992 0.328 RESID 81 (G): N 106.834 106.834 106.767 0.067 RESID 81 (G): C 172.398 172.398 176.050 -3.652 RESID 81 (G): CA 45.600 45.600 46.533 -0.933 RESID 81 (G): H 8.458 8.458 8.723 -0.265 RESID 82 (L): N 121.043 121.043 121.614 -0.571 RESID 82 (L): HA 4.200 4.200 4.143 0.057 RESID 82 (L): C 174.783 174.783 178.799 -4.016 RESID 82 (L): CA 56.300 56.300 57.511 -1.212 RESID 82 (L): CB 42.106 42.106 41.375 0.731 RESID 82 (L): H 7.687 7.687 7.855 -0.168 RESID 83 (V): N 114.737 114.737 118.570 -3.833 RESID 83 (V): HA 3.980 3.980 3.542 0.438 RESID 83 (V): C 173.634 173.634 177.703 -4.069 RESID 83 (V): CA 62.400 62.400 67.255 -4.856 RESID 83 (V): CB 31.585 31.585 31.483 0.102 RESID 83 (V): H 7.602 7.602 7.469 0.133 RESID 84 (A): N 124.320 124.320 121.293 3.027 RESID 84 (A): HA 4.150 4.150 3.982 0.168 RESID 84 (A): C 175.746 175.746 179.824 -4.078 RESID 84 (A): CA 53.300 53.300 55.356 -2.057 RESID 84 (A): CB 18.241 18.241 17.916 0.325 RESID 84 (A): H 7.891 7.891 7.916 -0.025 RESID 85 (G): N 106.807 106.807 107.418 -0.611 RESID 85 (G): C 171.752 171.752 175.837 -4.085 RESID 85 (G): CA 45.249 45.249 46.595 -1.346 RESID 85 (G): H 8.204 8.204 7.993 0.211 RESID 86 (L): N 121.266 121.266 122.574 -1.308 RESID 86 (L): HA 4.380 4.380 4.135 0.245 RESID 86 (L): C 173.702 173.702 178.889 -5.187 RESID 86 (L): CA 55.000 55.000 57.588 -2.588 RESID 86 (L): CB 42.298 42.298 41.367 0.931 RESID 86 (L): H 7.718 7.718 8.032 -0.314 RESID 87 (S): N 115.658 115.658 115.305 0.353 RESID 87 (S): HA 4.370 4.370 4.217 0.153 RESID 87 (S): C 172.479 172.479 177.015 -4.536 RESID 87 (S): CA 57.200 57.200 62.034 -4.834 RESID 87 (S): CB 64.174 64.174 63.050 1.124 RESID 87 (S): H 7.659 7.659 8.273 -0.614 RESID 88 (L): N 123.720 123.720 122.504 1.216 RESID 88 (L): HA 4.600 4.600 4.019 0.581 RESID 88 (L): C 175.932 175.932 179.256 -3.324 RESID 88 (L): CA 57.600 57.600 57.629 -0.029 RESID 88 (L): CB 41.400 41.400 41.975 -0.575 RESID 88 (L): H 8.733 8.733 8.177 0.556 RESID 89 (M): N 116.684 116.684 120.070 -3.386 RESID 89 (M): HA 4.280 4.280 4.143 0.137 RESID 89 (M): C 175.789 175.789 178.013 -2.224 RESID 89 (M): CA 56.915 56.915 59.020 -2.105 RESID 89 (M): CB 31.007 31.007 32.857 -1.850 RESID 89 (M): H 8.342 8.342 8.373 -0.031 RESID 90 (M): N 119.182 119.182 117.238 1.944 RESID 90 (M): HA 4.110 4.110 4.144 -0.034 RESID 90 (M): C 175.588 175.588 178.886 -3.298 RESID 90 (M): CA 57.951 57.951 58.873 -0.923 RESID 90 (M): CB 32.226 32.226 32.082 0.144 RESID 90 (M): H 7.720 7.720 8.171 -0.451 RESID 91 (I): N 119.077 119.077 120.008 -0.931 RESID 91 (I): HA 4.110 4.110 3.934 0.176 RESID 91 (I): C 174.634 174.634 177.276 -2.642 RESID 91 (I): CA 64.100 64.100 64.276 -0.176 RESID 91 (I): CB 37.143 37.143 38.529 -1.386 RESID 91 (I): H 7.662 7.662 8.266 -0.604 RESID 92 (L): N 119.646 119.646 121.107 -1.461 RESID 92 (L): HA 4.530 4.530 4.065 0.465 RESID 92 (L): C 175.430 175.430 178.058 -2.628 RESID 92 (L): CA 57.800 57.800 57.534 0.266 RESID 92 (L): CB 40.758 40.758 41.839 -1.081 RESID 92 (L): H 8.142 8.142 7.710 0.432 RESID 93 (R): N 116.394 116.394 117.552 -1.158 RESID 93 (R): HA 4.140 4.140 4.351 -0.211 RESID 93 (R): C 175.961 175.961 178.451 -2.490 RESID 93 (R): CA 59.100 59.100 57.544 1.556 RESID 93 (R): CB 29.404 29.404 30.909 -1.505 RESID 93 (R): H 7.893 7.893 8.104 -0.211 RESID 94 (L): N 119.114 119.114 121.013 -1.899 RESID 94 (L): HA 4.110 4.110 4.115 -0.005 RESID 94 (L): C 175.889 175.889 178.023 -2.134 RESID 94 (L): CA 57.300 57.300 57.119 0.181 RESID 94 (L): CB 41.296 41.296 41.741 -0.445 RESID 94 (L): H 7.622 7.622 7.826 -0.204 RESID 95 (V): N 117.704 117.704 118.255 -0.551 RESID 95 (V): HA 3.530 3.530 3.694 -0.164 RESID 95 (V): C 175.042 175.042 177.715 -2.673 RESID 95 (V): CA 66.419 66.419 65.524 0.895 RESID 95 (V): CB 31.357 31.357 31.868 -0.511 RESID 95 (V): H 8.026 8.026 7.769 0.257 RESID 96 (L): N 117.185 117.185 113.928 3.257 RESID 96 (L): HA 3.980 3.980 4.466 -0.486 RESID 96 (L): C 176.579 176.579 177.784 -1.205 RESID 96 (L): CA 56.800 56.800 55.020 1.780 RESID 96 (L): CB 40.951 40.951 42.582 -1.631 RESID 96 (L): H 7.893 7.893 7.526 0.367 RESID 97 (L): N 118.471 118.471 119.603 -1.132 RESID 97 (L): HA 4.180 4.180 3.891 0.289 RESID 97 (L): C 175.802 175.802 176.685 -0.883 RESID 97 (L): CA 56.300 56.300 55.843 0.457 RESID 97 (L): CB 41.592 41.592 41.100 0.492 RESID 97 (L): H 7.545 7.545 7.864 -0.319 RESID 98 (L): N 118.162 118.162 117.901 0.261 RESID 98 (L): HA 4.230 4.230 4.176 0.054 RESID 98 (L): C 174.174 174.174 177.805 -3.631 RESID 98 (L): CA 56.283 56.283 55.728 0.555 RESID 98 (L): CB 42.362 42.362 42.371 -0.009 RESID 98 (L): H 7.688 7.688 7.893 -0.205 N HA C CA CB H RESID 3 (L): -4.068 ----- -2.079 2.288 -1.252 -0.168 RESID 4 (I): -0.412 -0.142 -2.807 1.296 -1.201 0.051 RESID 5 (G): 1.089 ----- -1.353 0.534 ----- -0.299 RESID 6 (F): -0.992 0.090 -1.944 -1.049 0.296 0.304 RESID 7 (G): 1.408 ----- -3.913 -0.396 ----- 0.125 RESID 8 (Y): -1.516 0.064 -3.422 0.102 -0.409 0.550 RESID 9 (A): 1.016 -0.084 -0.980 0.146 -0.134 -0.265 RESID 10 (A): -1.275 -0.074 -3.253 -0.203 -0.653 0.710 RESID 11 (L): 1.465 -0.008 -2.086 -0.047 0.148 0.096 RESID 12 (V): -2.079 0.125 -1.842 -1.579 -0.200 -0.390 RESID 13 (T): 1.870 0.602 -2.718 -0.296 -0.689 -0.011 RESID 14 (F): -1.138 0.062 -2.654 -1.443 -0.304 0.110 RESID 15 (G): 1.695 ----- -3.782 -0.288 ----- -0.436 RESID 16 (S): -2.525 -0.017 ----- -2.005 -0.417 -0.044 RESID 17 (I): -0.512 0.116 -3.865 -1.997 -0.043 -0.368 RESID 18 (F): -3.302 0.335 -4.018 -1.946 0.133 -0.631 RESID 19 (G): 0.664 ----- -2.504 -0.363 ----- -0.176 RESID 20 (Y): 1.710 0.290 -2.049 -0.430 -0.731 0.249 RESID 21 (K): 0.758 0.243 -2.370 -1.432 -0.595 0.003 RESID 22 (R): -0.554 ----- -3.217 0.625 -1.819 -0.515 RESID 23 (R): 0.022 -0.338 -2.737 -0.771 -0.605 -0.542 RESID 24 (G): 5.176 ----- -1.166 -0.519 ----- 0.053 RESID 25 (G): -0.668 ----- -3.174 0.032 ----- 0.053 RESID 26 (V): -0.543 0.073 -0.192 -2.165 -0.201 0.110 RESID 27 (P): ----- ----- 1.692 -1.703 ----- ----- RESID 28 (S): 0.653 -0.259 ----- 1.494 ----- -0.373 RESID 29 (L): 1.627 0.103 -2.563 -0.744 1.101 0.407 RESID 30 (I): -2.709 0.693 -0.960 -0.033 -0.183 -0.657 RESID 31 (A): 0.876 0.015 -2.791 0.600 -0.219 0.825 RESID 32 (G): -3.527 ----- -1.558 -0.268 ----- -0.116 RESID 33 (L): -0.109 -0.129 -2.359 -1.481 -0.246 -0.518 RESID 34 (F): 1.080 0.139 -2.978 -2.584 -0.374 0.073 RESID 35 (V): -0.922 -0.060 -2.233 -2.559 -0.162 -0.088 RESID 36 (G): 1.494 ----- -1.729 -0.943 ----- -0.434 RESID 37 (C): -1.354 0.010 -2.890 -0.712 32.550 0.134 RESID 38 (L): -0.410 -0.134 -1.442 -2.044 0.358 -0.565 RESID 39 (A): -0.408 0.123 -1.416 -1.708 -0.186 -0.033 RESID 40 (G): 0.462 ----- -3.433 -1.516 ----- -0.302 RESID 41 (Y): -0.879 -0.495 -2.089 -1.795 -0.537 -0.449 RESID 42 (G): 0.873 ----- -2.281 0.781 ----- 0.494 RESID 43 (A): -1.271 0.056 -1.066 -0.732 -0.837 -0.058 RESID 44 (Y): 0.659 0.138 -1.483 -0.070 1.428 -0.249 RESID 45 (R): -4.238 0.138 -0.410 -1.343 0.529 -0.771 RESID 46 (V): 1.304 0.436 -1.904 -0.733 0.606 -0.487 RESID 47 (S): 3.117 0.237 -3.215 -1.621 -0.571 -0.080 RESID 48 (N): 0.656 0.010 ----- -0.720 1.465 -0.646 RESID 49 (D): -0.928 -0.188 ----- -0.729 -1.962 -0.419 RESID 50 (K): 0.133 -0.446 -2.238 0.980 -2.209 0.262 RESID 51 (R): 2.015 0.046 -2.473 -0.598 -0.495 -0.311 RESID 52 (D): 2.831 -0.012 -3.716 -1.524 -0.905 -0.110 RESID 53 (V): 3.873 -0.391 -3.769 0.910 -0.239 0.031 RESID 54 (K): 1.855 0.235 -3.988 -3.762 0.251 0.502 RESID 55 (V): 3.460 0.065 -3.152 -0.530 1.141 0.142 RESID 56 (S): 1.509 0.166 -4.359 -2.095 -0.121 0.260 RESID 57 (L): 1.158 -0.084 -2.268 -0.641 -0.343 -0.079 RESID 58 (F): -0.957 0.311 -2.585 -1.308 -0.251 -0.794 RESID 59 (T): -0.561 0.195 -3.206 -0.107 -0.720 -0.264 RESID 60 (A): -1.088 0.189 -3.031 0.016 -0.427 -0.074 RESID 61 (F): -0.327 0.104 -1.964 -1.428 -0.363 -0.774 RESID 62 (F): 2.446 -0.089 -2.869 -2.379 -0.259 0.329 RESID 63 (L): -0.346 0.022 -2.787 -1.896 -0.522 -0.291 RESID 64 (A): -0.474 0.136 -2.181 -0.685 -0.036 0.077 RESID 65 (T): -1.485 0.145 ----- -0.811 -0.853 -0.128 RESID 66 (I): -0.739 0.160 -2.643 0.411 -0.805 -0.015 RESID 67 (M): 0.183 0.174 -3.025 -1.518 -1.132 -0.670 RESID 68 (G): 1.609 ----- -2.243 -0.315 ----- -0.329 RESID 69 (V): 2.913 0.421 ----- -0.627 -0.329 -0.134 RESID 70 (R): 1.489 -0.358 ----- -0.843 -0.622 -0.009 RESID 71 (F): -4.911 -0.071 ----- -0.478 -1.186 -0.441 RESID 72 (K): 2.278 ----- ----- 0.488 -0.849 0.310 RESID 73 (R): 2.628 ----- ----- 0.690 -1.410 -0.247 RESID 74 (S): -4.486 ----- ----- -1.197 -0.753 -0.934 RESID 75 (K): 1.453 ----- ----- -1.524 -0.819 -0.345 RESID 77 (I): 5.240 -0.547 ----- 4.107 0.839 -0.209 RESID 78 (M): 1.288 ----- ----- -5.224 0.731 -0.165 RESID 79 (P): ----- -0.353 -2.237 0.278 1.208 ----- RESID 80 (A): -3.433 0.169 -2.853 -1.651 -0.422 0.328 RESID 81 (G): 0.067 ----- -3.652 -0.933 ----- -0.265 RESID 82 (L): -0.571 0.057 -4.016 -1.212 0.731 -0.168 RESID 83 (V): -3.833 0.438 -4.069 -4.856 0.102 0.133 RESID 84 (A): 3.027 0.168 -4.078 -2.057 0.325 -0.025 RESID 85 (G): -0.611 ----- -4.085 -1.346 ----- 0.211 RESID 86 (L): -1.308 0.245 -5.187 -2.588 0.931 -0.314 RESID 87 (S): 0.353 0.153 -4.536 -4.834 1.124 -0.614 RESID 88 (L): 1.216 0.581 -3.324 -0.029 -0.575 0.556 RESID 89 (M): -3.386 0.137 -2.224 -2.105 -1.850 -0.031 RESID 90 (M): 1.944 -0.034 -3.298 -0.923 0.144 -0.451 RESID 91 (I): -0.931 0.176 -2.642 -0.176 -1.386 -0.604 RESID 92 (L): -1.461 0.465 -2.628 0.266 -1.081 0.432 RESID 93 (R): -1.158 -0.211 -2.490 1.556 -1.505 -0.211 RESID 94 (L): -1.899 -0.005 -2.134 0.181 -0.445 -0.204 RESID 95 (V): -0.551 -0.164 -2.673 0.895 -0.511 0.257 RESID 96 (L): 3.257 -0.486 -1.205 1.780 -1.631 0.367 RESID 97 (L): -1.132 0.289 -0.883 0.457 0.492 -0.319 RESID 98 (L): 0.261 0.054 -3.631 0.555 -0.009 -0.205 DATA CS_STAT_INFO N RMS: 2.039 ppm Count: 94 Average Difference: -0.047 +/- 2.049 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 100 Average Difference: -0.058 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 2.808 ppm Count: 81 Average Difference: 2.587 +/- 1.098 ppm DATA CS_STAT_INFO CA RMS: 1.600 ppm Count: 96 Average Difference: 0.732 +/- 1.430 ppm DATA CS_STAT_INFO CB RMS: 3.728 ppm Count: 81 Average Difference: -0.047 +/- 3.751 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 94 Average Difference: 0.126 +/- 0.360 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 123.327 -2.791 RESID 2 (D): CA 55.918 55.918 54.288 1.630 RESID 2 (D): CB 37.959 37.959 40.444 -2.485 RESID 2 (D): H 7.863 7.863 8.407 -0.544 RESID 3 (L): N 121.414 121.414 125.438 -4.024 RESID 3 (L): C 176.162 176.162 178.387 -2.225 RESID 3 (L): CA 57.600 57.600 56.838 0.762 RESID 3 (L): CB 41.657 41.657 42.411 -0.754 RESID 3 (L): H 8.285 8.285 8.218 0.067 RESID 4 (I): N 118.854 118.854 118.156 0.698 RESID 4 (I): HA 3.740 3.740 3.795 -0.055 RESID 4 (I): C 175.228 175.228 177.859 -2.631 RESID 4 (I): CA 64.500 64.500 63.288 1.212 RESID 4 (I): CB 37.102 37.102 38.274 -1.172 RESID 4 (I): H 8.031 8.031 8.000 0.031 RESID 5 (G): N 107.478 107.478 107.409 0.069 RESID 5 (G): C 174.424 174.424 175.765 -1.341 RESID 5 (G): CA 47.059 47.059 46.251 0.808 RESID 5 (G): H 8.148 8.148 8.236 -0.088 RESID 6 (F): N 122.774 122.774 123.510 -0.736 RESID 6 (F): HA 4.480 4.480 4.236 0.244 RESID 6 (F): C 175.113 175.113 177.076 -1.963 RESID 6 (F): CA 60.017 60.017 62.049 -2.032 RESID 6 (F): CB 38.774 38.774 38.685 0.089 RESID 6 (F): H 8.194 8.194 7.993 0.201 RESID 7 (G): N 107.938 107.938 106.424 1.514 RESID 7 (G): C 171.838 171.838 175.630 -3.792 RESID 7 (G): CA 47.100 47.100 47.355 -0.255 RESID 7 (G): H 8.697 8.697 8.572 0.125 RESID 8 (Y): N 121.785 121.785 123.578 -1.793 RESID 8 (Y): HA 4.150 4.150 4.099 0.051 RESID 8 (Y): C 174.180 174.180 177.667 -3.487 RESID 8 (Y): CA 61.300 61.300 61.163 0.137 RESID 8 (Y): CB 37.959 37.959 38.394 -0.435 RESID 8 (Y): H 8.710 8.710 8.206 0.504 RESID 9 (A): N 120.233 120.233 119.972 0.261 RESID 9 (A): HA 3.950 3.950 3.943 0.007 RESID 9 (A): C 178.059 178.059 178.847 -0.788 RESID 9 (A): CA 54.872 54.872 54.495 0.377 RESID 9 (A): CB 17.562 17.562 18.049 -0.487 RESID 9 (A): H 7.843 7.843 8.334 -0.491 RESID 10 (A): N 121.797 121.797 123.031 -1.234 RESID 10 (A): HA 3.950 3.950 4.065 -0.115 RESID 10 (A): C 176.191 176.191 179.464 -3.273 RESID 10 (A): CA 54.600 54.600 54.965 -0.365 RESID 10 (A): CB 17.562 17.562 18.348 -0.786 RESID 10 (A): H 8.212 8.212 7.924 0.288 RESID 11 (L): N 119.442 119.442 117.522 1.920 RESID 11 (L): HA 3.937 3.937 3.961 -0.024 RESID 11 (L): C 176.694 176.694 178.880 -2.186 RESID 11 (L): CA 57.800 57.800 57.924 -0.124 RESID 11 (L): CB 41.222 41.222 40.928 0.294 RESID 11 (L): H 8.065 8.065 8.270 -0.205 RESID 12 (V): N 118.323 118.323 120.518 -2.195 RESID 12 (V): HA 3.640 3.640 3.520 0.120 RESID 12 (V): C 176.536 176.536 178.403 -1.867 RESID 12 (V): CA 65.400 65.400 66.429 -1.029 RESID 12 (V): CB 31.135 31.135 30.738 0.397 RESID 12 (V): H 8.051 8.051 8.226 -0.174 RESID 13 (T): N 118.298 118.298 116.848 1.450 RESID 13 (T): HA 4.660 4.660 3.983 0.677 RESID 13 (T): C 173.734 173.734 176.532 -2.798 RESID 13 (T): CA 66.300 66.300 67.213 -0.913 RESID 13 (T): CB 67.775 67.775 68.733 -0.958 RESID 13 (T): H 7.944 7.944 7.902 0.042 RESID 14 (F): N 121.328 121.328 122.448 -1.120 RESID 14 (F): HA 4.340 4.340 4.230 0.110 RESID 14 (F): C 174.783 174.783 177.417 -2.634 RESID 14 (F): CA 60.500 60.500 61.979 -1.479 RESID 14 (F): CB 38.626 38.626 38.983 -0.357 RESID 14 (F): H 8.567 8.567 8.494 0.073 RESID 15 (G): N 106.871 106.871 105.153 1.718 RESID 15 (G): C 172.858 172.858 176.720 -3.862 RESID 15 (G): CA 46.900 46.900 47.198 -0.298 RESID 15 (G): H 8.475 8.475 9.025 -0.550 RESID 16 (S): N 116.214 116.214 118.456 -2.242 RESID 16 (S): HA 4.280 4.280 4.278 0.002 RESID 16 (S): CA 60.300 60.300 61.560 -1.260 RESID 16 (S): CB 62.879 62.879 62.973 -0.094 RESID 16 (S): H 7.963 7.963 8.008 -0.045 RESID 17 (I): N 121.024 121.024 121.295 -0.271 RESID 17 (I): HA 3.946 3.946 3.912 0.034 RESID 17 (I): C 173.935 173.935 178.008 -4.073 RESID 17 (I): CA 63.100 63.100 65.222 -2.122 RESID 17 (I): CB 38.107 38.107 38.177 -0.070 RESID 17 (I): H 7.676 7.676 7.966 -0.290 RESID 18 (F): N 117.142 117.142 120.284 -3.142 RESID 18 (F): HA 4.430 4.430 4.159 0.271 RESID 18 (F): C 173.504 173.504 177.329 -3.825 RESID 18 (F): CA 58.500 58.500 60.412 -1.912 RESID 18 (F): CB 38.774 38.774 38.825 -0.051 RESID 18 (F): H 7.703 7.703 8.359 -0.656 RESID 19 (G): N 107.303 107.303 106.724 0.579 RESID 19 (G): C 171.593 171.593 174.325 -2.732 RESID 19 (G): CA 45.600 45.600 45.397 0.203 RESID 19 (G): H 7.722 7.722 7.611 0.111 RESID 20 (Y): N 119.862 119.862 121.245 -1.383 RESID 20 (Y): HA 4.392 4.392 4.116 0.276 RESID 20 (Y): C 173.174 173.174 174.842 -1.668 RESID 20 (Y): CA 58.500 58.500 58.230 0.270 RESID 20 (Y): CB 38.404 38.404 37.038 1.366 RESID 20 (Y): H 7.880 7.880 8.052 -0.172 RESID 21 (K): N 122.335 122.335 124.955 -2.620 RESID 21 (K): HA 4.390 4.390 4.172 0.218 RESID 21 (K): C 173.547 173.547 176.024 -2.477 RESID 21 (K): CA 55.800 55.800 57.053 -1.253 RESID 21 (K): CB 32.396 32.396 33.013 -0.617 RESID 21 (K): H 7.934 7.934 8.404 -0.470 RESID 22 (R): N 120.612 120.612 120.100 0.512 RESID 22 (R): C 173.547 173.547 175.681 -2.134 RESID 22 (R): CA 55.834 55.834 55.579 0.255 RESID 22 (R): CB 30.101 30.101 30.295 -0.194 RESID 22 (R): H 7.905 7.905 8.571 -0.666 RESID 23 (R): N 121.748 121.748 120.940 0.808 RESID 23 (R): HA 4.310 4.310 4.315 -0.005 RESID 23 (R): C 173.863 173.863 176.262 -2.399 RESID 23 (R): CA 55.800 55.800 57.208 -1.408 RESID 23 (R): CB 30.245 30.245 30.610 -0.365 RESID 23 (R): H 8.175 8.175 8.219 -0.044 RESID 24 (G): N 109.528 109.528 104.964 4.564 RESID 24 (G): C 171.752 171.752 173.612 -1.860 RESID 24 (G): CA 44.900 44.900 44.662 0.238 RESID 24 (G): H 8.264 8.264 8.975 -0.711 RESID 25 (G): N 108.563 108.563 108.977 -0.414 RESID 25 (G): C 171.701 171.701 174.469 -2.768 RESID 25 (G): CA 44.600 44.600 44.446 0.154 RESID 25 (G): H 8.208 8.208 8.160 0.048 RESID 26 (V): N 121.164 121.164 120.733 0.431 RESID 26 (V): HA 4.010 4.010 4.022 -0.012 RESID 26 (V): C 175.888 175.888 174.905 0.983 RESID 26 (V): CA 63.900 63.900 63.673 0.227 RESID 26 (V): CB 30.690 30.690 31.582 -0.892 RESID 26 (V): H 8.485 8.485 8.200 0.285 RESID 27 (P): C 177.660 177.660 175.856 1.804 RESID 27 (P): CA 61.847 61.847 62.917 -1.070 RESID 28 (S): N 116.023 116.023 115.982 0.041 RESID 28 (S): HA 4.280 4.280 4.405 -0.125 RESID 28 (S): CA 61.100 61.100 58.647 2.453 RESID 28 (S): H 7.948 7.948 8.548 -0.600 RESID 29 (L): N 124.029 124.029 122.183 1.846 RESID 29 (L): HA 4.170 4.170 4.089 0.081 RESID 29 (L): C 176.132 176.132 178.622 -2.490 RESID 29 (L): CA 57.500 57.500 58.022 -0.522 RESID 29 (L): CB 42.038 42.038 41.023 1.015 RESID 29 (L): H 8.201 8.201 7.993 0.208 RESID 30 (I): N 117.098 117.098 119.137 -2.039 RESID 30 (I): HA 4.370 4.370 3.974 0.396 RESID 30 (I): C 176.478 176.478 177.350 -0.872 RESID 30 (I): CA 63.079 63.079 62.063 1.016 RESID 30 (I): CB 36.973 36.973 36.976 -0.003 RESID 30 (I): H 7.662 7.662 8.166 -0.504 RESID 31 (A): N 122.447 122.447 122.861 -0.414 RESID 31 (A): HA 4.034 4.034 4.091 -0.057 RESID 31 (A): C 177.067 177.067 179.766 -2.699 RESID 31 (A): CA 55.962 55.962 55.584 0.378 RESID 31 (A): CB 17.856 17.856 17.999 -0.143 RESID 31 (A): H 8.096 8.096 8.213 -0.117 RESID 32 (G): N 104.056 104.056 107.536 -3.480 RESID 32 (G): C 174.251 174.251 176.014 -1.763 RESID 32 (G): CA 46.500 46.500 46.951 -0.451 RESID 32 (G): H 8.123 8.123 8.295 -0.172 RESID 33 (L): N 123.250 123.250 123.015 0.235 RESID 33 (L): HA 3.857 3.857 4.040 -0.183 RESID 33 (L): C 176.033 176.033 178.241 -2.208 RESID 33 (L): CA 56.668 56.668 57.916 -1.248 RESID 33 (L): CB 41.721 41.721 42.019 -0.298 RESID 33 (L): H 7.914 7.914 8.210 -0.296 RESID 34 (F): N 119.757 119.757 119.449 0.308 RESID 34 (F): HA 4.200 4.200 4.095 0.105 RESID 34 (F): C 174.374 174.374 177.339 -2.965 RESID 34 (F): CA 59.876 59.876 62.249 -2.373 RESID 34 (F): CB 38.834 38.834 39.058 -0.224 RESID 34 (F): H 8.287 8.287 8.035 0.252 RESID 35 (V): N 117.791 117.791 118.315 -0.524 RESID 35 (V): HA 3.610 3.610 3.720 -0.110 RESID 35 (V): C 176.205 176.205 178.675 -2.470 RESID 35 (V): CA 64.559 64.559 66.803 -2.244 RESID 35 (V): CB 31.432 31.432 30.833 0.599 RESID 35 (V): H 8.235 8.235 8.305 -0.070 RESID 36 (G): N 108.551 108.551 107.435 1.116 RESID 36 (G): C 173.749 173.749 175.807 -2.058 RESID 36 (G): CA 46.083 46.083 47.144 -1.061 RESID 36 (G): H 8.178 8.178 8.443 -0.265 RESID 37 (C): N 121.173 121.173 122.271 -1.098 RESID 37 (C): HA 4.180 4.180 4.162 0.018 RESID 37 (C): C 173.710 173.710 176.480 -2.770 RESID 37 (C): CA 63.000 63.000 63.648 -0.648 RESID 37 (C): CB 60.283 60.283 27.791 32.492 RESID 37 (C): H 8.253 8.253 8.138 0.115 RESID 38 (L): N 120.283 120.283 120.360 -0.077 RESID 38 (L): HA 4.060 4.060 3.966 0.094 RESID 38 (L): C 176.679 176.679 177.947 -1.268 RESID 38 (L): CA 56.027 56.027 58.045 -2.018 RESID 38 (L): CB 41.464 41.464 40.727 0.737 RESID 38 (L): H 7.965 7.965 8.496 -0.531 RESID 39 (A): N 122.249 122.249 121.529 0.720 RESID 39 (A): HA 4.142 4.142 4.014 0.128 RESID 39 (A): C 177.915 177.915 179.794 -1.879 RESID 39 (A): CA 53.717 53.717 55.350 -1.633 RESID 39 (A): CB 17.985 17.985 17.967 0.018 RESID 39 (A): H 8.066 8.066 7.985 0.081 RESID 40 (G): N 107.377 107.377 107.150 0.227 RESID 40 (G): C 172.527 172.527 175.823 -3.296 RESID 40 (G): CA 45.450 45.450 46.779 -1.329 RESID 40 (G): H 8.172 8.172 8.275 -0.103 RESID 41 (Y): N 122.409 122.409 123.449 -1.040 RESID 41 (Y): HA 3.799 3.799 4.348 -0.549 RESID 41 (Y): C 174.208 174.208 177.637 -3.429 RESID 41 (Y): CA 59.245 59.245 60.778 -1.533 RESID 41 (Y): CB 37.936 37.936 38.458 -0.522 RESID 41 (Y): H 7.800 7.800 8.509 -0.709 RESID 42 (G): N 106.935 106.935 107.222 -0.287 RESID 42 (G): C 172.642 172.642 175.095 -2.453 RESID 42 (G): CA 46.265 46.265 45.489 0.776 RESID 42 (G): H 8.199 8.199 7.970 0.229 RESID 43 (A): N 123.018 123.018 124.648 -1.630 RESID 43 (A): HA 4.150 4.150 4.078 0.072 RESID 43 (A): C 176.398 176.398 177.784 -1.386 RESID 43 (A): CA 52.883 52.883 53.531 -0.647 RESID 43 (A): CB 18.241 18.241 19.182 -0.941 RESID 43 (A): H 7.758 7.758 8.067 -0.309 RESID 44 (Y): N 119.664 119.664 116.431 3.233 RESID 44 (Y): HA 4.318 4.318 3.981 0.337 RESID 44 (Y): C 174.180 174.180 175.666 -1.486 RESID 44 (Y): CA 58.593 58.593 59.309 -0.716 RESID 44 (Y): CB 38.192 38.192 36.894 1.298 RESID 44 (Y): H 7.920 7.920 8.180 -0.260 RESID 45 (R): N 119.516 119.516 115.087 4.429 RESID 45 (R): HA 3.930 3.930 4.128 -0.198 RESID 45 (R): C 174.423 174.423 175.398 -0.975 RESID 45 (R): CA 56.027 56.027 56.983 -0.956 RESID 45 (R): CB 30.173 30.173 30.500 -0.327 RESID 45 (R): H 7.956 7.956 8.145 -0.189 RESID 46 (V): N 116.437 116.437 118.476 -2.039 RESID 46 (V): HA 4.060 4.060 3.823 0.237 RESID 46 (V): C 173.806 173.806 175.267 -1.461 RESID 46 (V): CA 62.300 62.300 64.426 -2.126 RESID 46 (V): CB 31.521 31.521 31.800 -0.279 RESID 46 (V): H 7.489 7.489 8.288 -0.799 RESID 47 (S): N 117.185 117.185 112.293 4.892 RESID 47 (S): HA 4.401 4.401 4.647 -0.246 RESID 47 (S): C 172.074 172.074 175.481 -3.407 RESID 47 (S): CA 58.133 58.133 58.017 0.116 RESID 47 (S): CB 63.468 63.468 64.391 -0.923 RESID 47 (S): H 7.728 7.728 7.367 0.361 RESID 48 (N): N 121.049 121.049 125.694 -4.645 RESID 48 (N): HA 4.590 4.590 4.385 0.205 RESID 48 (N): CA 53.600 53.600 56.464 -2.864 RESID 48 (N): CB 38.641 38.641 37.303 1.337 RESID 48 (N): H 8.228 8.228 9.008 -0.780 RESID 49 (D): N 120.276 120.276 121.734 -1.458 RESID 49 (D): HA 4.530 4.530 4.553 -0.022 RESID 49 (D): CA 54.202 54.202 55.575 -1.373 RESID 49 (D): CB 40.374 40.374 41.601 -1.227 RESID 49 (D): H 8.192 8.192 8.552 -0.360 RESID 50 (K): N 120.660 120.660 115.831 4.829 RESID 50 (K): HA 4.200 4.200 4.425 -0.225 RESID 50 (K): C 173.474 173.474 174.346 -0.872 RESID 50 (K): CA 56.300 56.300 54.810 1.490 RESID 50 (K): CB 32.034 32.034 35.228 -3.194 RESID 50 (K): H 8.003 8.003 7.236 0.767 RESID 51 (R): N 121.278 121.278 119.734 1.544 RESID 51 (R): HA 4.200 4.200 4.022 0.178 RESID 51 (R): C 173.303 173.303 175.108 -1.805 RESID 51 (R): CA 56.283 56.283 57.533 -1.250 RESID 51 (R): CB 30.238 30.238 30.343 -0.105 RESID 51 (R): H 8.091 8.091 8.474 -0.383 RESID 52 (D): N 121.185 121.185 122.134 -0.949 RESID 52 (D): HA 4.615 4.615 4.636 -0.021 RESID 52 (D): C 173.777 173.777 177.784 -4.007 RESID 52 (D): CA 53.979 53.979 55.524 -1.545 RESID 52 (D): CB 40.245 40.245 41.563 -1.318 RESID 52 (D): H 8.261 8.261 8.552 -0.291 RESID 53 (V): N 121.902 121.902 119.798 2.104 RESID 53 (V): HA 3.950 3.950 4.150 -0.200 RESID 53 (V): C 173.279 173.279 176.899 -3.620 RESID 53 (V): CA 63.176 63.176 64.122 -0.946 RESID 53 (V): CB 32.099 32.099 32.178 -0.079 RESID 53 (V): H 7.997 7.997 8.026 -0.029 RESID 54 (K): N 123.522 123.522 121.303 2.219 RESID 54 (K): HA 4.260 4.260 4.168 0.092 RESID 54 (K): C 174.481 174.481 178.665 -4.184 RESID 54 (K): CA 56.347 56.347 59.387 -3.040 RESID 54 (K): CB 32.099 32.099 31.711 0.388 RESID 54 (K): H 8.054 8.054 8.301 -0.247 RESID 55 (V): N 120.647 120.647 118.266 2.381 RESID 55 (V): HA 3.947 3.947 3.808 0.139 RESID 55 (V): C 174.955 174.955 177.708 -2.753 RESID 55 (V): CA 64.600 64.600 65.191 -0.591 RESID 55 (V): CB 31.877 31.877 30.967 0.910 RESID 55 (V): H 8.225 8.225 8.056 0.169 RESID 56 (S): N 117.785 117.785 116.458 1.327 RESID 56 (S): HA 4.390 4.390 4.147 0.243 RESID 56 (S): C 172.300 172.300 176.509 -4.209 RESID 56 (S): CA 60.000 60.000 62.184 -2.184 RESID 56 (S): CB 62.879 62.879 63.005 -0.126 RESID 56 (S): H 8.260 8.260 7.703 0.557 RESID 57 (L): N 123.318 123.318 122.547 0.771 RESID 57 (L): HA 4.090 4.090 4.101 -0.011 RESID 57 (L): C 175.932 175.932 178.574 -2.642 RESID 57 (L): CA 57.502 57.502 58.589 -1.087 RESID 57 (L): CB 41.721 41.721 42.222 -0.501 RESID 57 (L): H 8.091 8.091 8.116 -0.025 RESID 58 (F): N 118.020 118.020 117.397 0.623 RESID 58 (F): HA 4.330 4.330 4.104 0.226 RESID 58 (F): C 174.912 174.912 178.322 -3.410 RESID 58 (F): CA 60.600 60.600 62.312 -1.712 RESID 58 (F): CB 38.552 38.552 38.226 0.326 RESID 58 (F): H 8.066 8.066 8.814 -0.748 RESID 59 (T): N 115.324 115.324 116.136 -0.812 RESID 59 (T): HA 4.310 4.310 3.987 0.323 RESID 59 (T): C 173.380 173.380 176.230 -2.850 RESID 59 (T): CA 66.313 66.313 67.606 -1.292 RESID 59 (T): CB 67.700 67.700 68.826 -1.126 RESID 59 (T): H 8.287 8.287 8.345 -0.058 RESID 60 (A): N 123.621 123.621 124.574 -0.953 RESID 60 (A): HA 4.280 4.280 4.093 0.187 RESID 60 (A): C 176.978 176.978 179.817 -2.839 RESID 60 (A): CA 55.100 55.100 55.190 -0.090 RESID 60 (A): CB 17.728 17.728 18.230 -0.502 RESID 60 (A): H 7.983 7.983 8.074 -0.091 RESID 61 (F): N 118.520 118.520 118.367 0.153 RESID 61 (F): HA 4.260 4.260 4.194 0.066 RESID 61 (F): C 175.369 175.369 177.517 -2.148 RESID 61 (F): CA 60.179 60.179 61.456 -1.278 RESID 61 (F): CB 38.706 38.706 39.124 -0.418 RESID 61 (F): H 8.007 8.007 8.666 -0.659 RESID 62 (F): N 122.314 122.314 120.268 2.046 RESID 62 (F): HA 4.000 4.000 4.200 -0.200 RESID 62 (F): C 174.697 174.697 177.535 -2.838 RESID 62 (F): CA 60.517 60.517 62.689 -2.172 RESID 62 (F): CB 38.770 38.770 39.388 -0.618 RESID 62 (F): H 8.546 8.546 8.347 0.199 RESID 63 (L): N 119.399 119.399 120.277 -0.878 RESID 63 (L): HA 3.870 3.870 3.993 -0.123 RESID 63 (L): C 175.774 175.774 178.440 -2.666 RESID 63 (L): CA 56.925 56.925 58.580 -1.655 RESID 63 (L): CB 41.207 41.207 41.896 -0.689 RESID 63 (L): H 8.396 8.396 8.832 -0.436 RESID 64 (A): N 120.221 120.221 119.763 0.458 RESID 64 (A): HA 3.960 3.960 3.963 -0.003 RESID 64 (A): C 177.267 177.267 179.468 -2.201 RESID 64 (A): CA 54.600 54.600 55.395 -0.795 RESID 64 (A): CB 17.784 17.784 18.100 -0.316 RESID 64 (A): H 8.025 8.025 8.116 -0.091 RESID 65 (T): N 113.648 113.648 111.599 2.049 RESID 65 (T): HA 3.980 3.980 4.140 -0.160 RESID 65 (T): CA 66.291 66.291 64.725 1.566 RESID 65 (T): CB 67.914 67.914 68.602 -0.688 RESID 65 (T): H 7.717 7.717 7.668 0.049 RESID 66 (I): N 120.291 120.291 120.858 -0.567 RESID 66 (I): HA 3.740 3.740 3.980 -0.240 RESID 66 (I): C 174.951 174.951 177.384 -2.433 RESID 66 (I): CA 64.880 64.880 63.420 1.460 RESID 66 (I): CB 37.166 37.166 38.154 -0.988 RESID 66 (I): H 7.738 7.738 8.126 -0.388 RESID 67 (M): N 117.618 117.618 117.660 -0.042 RESID 67 (M): HA 4.220 4.220 4.434 -0.214 RESID 67 (M): C 175.142 175.142 177.023 -1.881 RESID 67 (M): CA 56.723 56.723 57.126 -0.403 RESID 67 (M): CB 31.951 31.951 33.463 -1.512 RESID 67 (M): H 7.823 7.823 8.564 -0.741 RESID 68 (G): N 107.110 107.110 104.440 2.670 RESID 68 (G): C 172.260 172.260 174.885 -2.625 RESID 68 (G): CA 45.800 45.800 45.127 0.673 RESID 68 (G): H 7.937 7.937 8.109 -0.172 RESID 69 (V): N 120.431 120.431 118.271 2.160 RESID 69 (V): HA 4.220 4.220 3.644 0.576 RESID 69 (V): CA 63.900 63.900 65.058 -1.158 RESID 69 (V): CB 31.506 31.506 31.929 -0.423 RESID 69 (V): H 7.697 7.697 7.984 -0.287 RESID 70 (R): N 121.420 121.420 118.298 3.122 RESID 70 (R): HA 3.810 3.810 4.107 -0.297 RESID 70 (R): CA 56.400 56.400 56.907 -0.507 RESID 70 (R): CB 30.097 30.097 28.951 1.146 RESID 70 (R): H 7.889 7.889 8.178 -0.289 RESID 71 (F): N 119.949 119.949 125.771 -5.822 RESID 71 (F): HA 4.510 4.510 4.691 -0.181 RESID 71 (F): CA 58.600 58.600 58.953 -0.353 RESID 71 (F): CB 39.145 39.145 40.998 -1.853 RESID 71 (F): H 8.101 8.101 8.205 -0.104 RESID 72 (K): N 122.193 122.193 119.732 2.461 RESID 72 (K): CA 56.800 56.800 55.351 1.449 RESID 72 (K): CB 32.322 32.322 33.878 -1.556 RESID 72 (K): H 8.090 8.090 8.284 -0.194 RESID 73 (R): N 119.650 119.650 121.603 -1.953 RESID 73 (R): CA 56.089 56.089 56.228 -0.139 RESID 73 (R): CB 30.171 30.171 29.445 0.726 RESID 73 (R): H 8.052 8.052 8.565 -0.513 RESID 74 (S): N 115.734 115.734 118.225 -2.491 RESID 74 (S): CA 58.355 58.355 57.236 1.119 RESID 74 (S): CB 63.404 63.404 64.469 -1.065 RESID 74 (S): H 7.912 7.912 8.114 -0.202 RESID 75 (K): N 122.370 122.370 122.663 -0.293 RESID 75 (K): CA 56.135 56.135 55.426 0.709 RESID 75 (K): CB 32.175 32.175 31.417 0.758 RESID 75 (K): H 8.067 8.067 8.620 -0.553 RESID 77 (I): N 119.592 119.592 117.118 2.474 RESID 77 (I): HA 3.810 3.810 4.078 -0.268 RESID 77 (I): CA 64.900 64.900 62.241 2.659 RESID 77 (I): CB 39.145 39.145 38.862 0.283 RESID 77 (I): H 7.837 7.837 7.551 0.286 RESID 78 (M): N 121.645 121.645 118.105 3.540 RESID 78 (M): CA 52.982 52.982 58.989 -6.007 RESID 78 (M): CB 32.173 32.173 31.527 0.646 RESID 78 (M): H 7.950 7.950 8.348 -0.398 RESID 79 (P): HA 4.140 4.140 4.401 -0.261 RESID 79 (P): C 173.921 173.921 177.140 -3.219 RESID 79 (P): CA 62.800 62.800 63.755 -0.955 RESID 79 (P): CB 31.136 31.136 31.909 -0.773 RESID 80 (A): N 124.431 124.431 118.942 5.489 RESID 80 (A): HA 4.400 4.400 4.048 0.352 RESID 80 (A): C 176.234 176.234 179.580 -3.346 RESID 80 (A): CA 53.300 53.300 54.348 -1.048 RESID 80 (A): CB 18.498 18.498 17.257 1.241 RESID 80 (A): H 8.320 8.320 8.520 -0.200 RESID 81 (G): N 106.834 106.834 107.331 -0.497 RESID 81 (G): C 172.398 172.398 175.258 -2.860 RESID 81 (G): CA 45.600 45.600 46.994 -1.394 RESID 81 (G): H 8.458 8.458 8.116 0.342 RESID 82 (L): N 121.043 121.043 120.497 0.546 RESID 82 (L): HA 4.200 4.200 4.060 0.140 RESID 82 (L): C 174.783 174.783 178.206 -3.423 RESID 82 (L): CA 56.300 56.300 58.375 -2.075 RESID 82 (L): CB 42.106 42.106 42.084 0.022 RESID 82 (L): H 7.687 7.687 7.788 -0.101 RESID 83 (V): N 114.737 114.737 116.888 -2.151 RESID 83 (V): HA 3.980 3.980 3.649 0.331 RESID 83 (V): C 173.634 173.634 177.677 -4.043 RESID 83 (V): CA 62.400 62.400 64.720 -2.320 RESID 83 (V): CB 31.585 31.585 30.245 1.340 RESID 83 (V): H 7.602 7.602 7.709 -0.107 RESID 84 (A): N 124.320 124.320 121.580 2.740 RESID 84 (A): HA 4.150 4.150 4.069 0.081 RESID 84 (A): C 175.746 175.746 179.769 -4.023 RESID 84 (A): CA 53.300 53.300 55.381 -2.081 RESID 84 (A): CB 18.241 18.241 17.905 0.336 RESID 84 (A): H 7.891 7.891 8.693 -0.802 RESID 85 (G): N 106.807 106.807 107.576 -0.769 RESID 85 (G): C 171.752 171.752 175.967 -4.215 RESID 85 (G): CA 45.249 45.249 46.630 -1.381 RESID 85 (G): H 8.204 8.204 7.896 0.308 RESID 86 (L): N 121.266 121.266 121.793 -0.527 RESID 86 (L): HA 4.380 4.380 4.167 0.213 RESID 86 (L): C 173.702 173.702 179.431 -5.729 RESID 86 (L): CA 55.000 55.000 57.474 -2.474 RESID 86 (L): CB 42.298 42.298 41.273 1.024 RESID 86 (L): H 7.718 7.718 7.958 -0.240 RESID 87 (S): N 115.658 115.658 116.482 -0.824 RESID 87 (S): HA 4.370 4.370 4.160 0.210 RESID 87 (S): C 172.479 172.479 176.595 -4.116 RESID 87 (S): CA 57.200 57.200 61.592 -4.392 RESID 87 (S): CB 64.174 64.174 63.192 0.982 RESID 87 (S): H 7.659 7.659 8.157 -0.498 RESID 88 (L): N 123.720 123.720 122.342 1.378 RESID 88 (L): HA 4.600 4.600 4.078 0.522 RESID 88 (L): C 175.932 175.932 178.994 -3.062 RESID 88 (L): CA 57.600 57.600 57.675 -0.076 RESID 88 (L): CB 41.400 41.400 41.144 0.256 RESID 88 (L): H 8.733 8.733 8.175 0.558 RESID 89 (M): N 116.684 116.684 120.668 -3.984 RESID 89 (M): HA 4.280 4.280 4.115 0.165 RESID 89 (M): C 175.789 175.789 177.747 -1.958 RESID 89 (M): CA 56.915 56.915 59.258 -2.343 RESID 89 (M): CB 31.007 31.007 32.669 -1.662 RESID 89 (M): H 8.342 8.342 8.348 -0.006 RESID 90 (M): N 119.182 119.182 117.988 1.194 RESID 90 (M): HA 4.110 4.110 4.296 -0.186 RESID 90 (M): C 175.588 175.588 178.739 -3.151 RESID 90 (M): CA 57.951 57.951 58.506 -0.555 RESID 90 (M): CB 32.226 32.226 32.016 0.210 RESID 90 (M): H 7.720 7.720 8.131 -0.411 RESID 91 (I): N 119.077 119.077 120.431 -1.354 RESID 91 (I): HA 4.110 4.110 3.841 0.269 RESID 91 (I): C 174.634 174.634 177.650 -3.016 RESID 91 (I): CA 64.100 64.100 64.783 -0.683 RESID 91 (I): CB 37.143 37.143 38.153 -1.010 RESID 91 (I): H 7.662 7.662 8.219 -0.557 RESID 92 (L): N 119.646 119.646 121.050 -1.404 RESID 92 (L): HA 4.530 4.530 4.011 0.519 RESID 92 (L): C 175.430 175.430 178.595 -3.165 RESID 92 (L): CA 57.800 57.800 58.011 -0.212 RESID 92 (L): CB 40.758 40.758 41.772 -1.014 RESID 92 (L): H 8.142 8.142 7.786 0.356 RESID 93 (R): N 116.394 116.394 118.844 -2.450 RESID 93 (R): HA 4.140 4.140 4.209 -0.069 RESID 93 (R): C 175.961 175.961 178.589 -2.628 RESID 93 (R): CA 59.100 59.100 58.585 0.515 RESID 93 (R): CB 29.404 29.404 30.346 -0.942 RESID 93 (R): H 7.893 7.893 8.291 -0.398 RESID 94 (L): N 119.114 119.114 120.944 -1.830 RESID 94 (L): HA 4.110 4.110 4.153 -0.043 RESID 94 (L): C 175.889 175.889 178.049 -2.160 RESID 94 (L): CA 57.300 57.300 57.528 -0.228 RESID 94 (L): CB 41.296 41.296 41.911 -0.615 RESID 94 (L): H 7.622 7.622 7.933 -0.311 RESID 95 (V): N 117.704 117.704 119.275 -1.571 RESID 95 (V): HA 3.530 3.530 3.744 -0.214 RESID 95 (V): C 175.042 175.042 177.413 -2.371 RESID 95 (V): CA 66.419 66.419 65.238 1.181 RESID 95 (V): CB 31.357 31.357 31.915 -0.558 RESID 95 (V): H 8.026 8.026 7.916 0.110 RESID 96 (L): N 117.185 117.185 118.364 -1.179 RESID 96 (L): HA 3.980 3.980 4.127 -0.147 RESID 96 (L): C 176.579 176.579 177.736 -1.157 RESID 96 (L): CA 56.800 56.800 56.620 0.180 RESID 96 (L): CB 40.951 40.951 42.402 -1.451 RESID 96 (L): H 7.893 7.893 7.498 0.395 RESID 97 (L): N 118.471 118.471 118.624 -0.153 RESID 97 (L): HA 4.180 4.180 3.900 0.280 RESID 97 (L): C 175.802 175.802 176.070 -0.268 RESID 97 (L): CA 56.300 56.300 55.038 1.262 RESID 97 (L): CB 41.592 41.592 40.699 0.893 RESID 97 (L): H 7.545 7.545 7.730 -0.185 RESID 98 (L): N 118.162 118.162 114.159 4.003 RESID 98 (L): HA 4.230 4.230 3.840 0.390 RESID 98 (L): C 174.174 174.174 177.502 -3.328 RESID 98 (L): CA 56.283 56.283 55.777 0.506 RESID 98 (L): CB 42.362 42.362 39.816 2.546 RESID 98 (L): H 7.688 7.688 8.253 -0.565 N HA C CA CB H RESID 3 (L): -4.024 ----- -2.225 0.762 -0.754 0.067 RESID 4 (I): 0.698 -0.055 -2.631 1.212 -1.172 0.031 RESID 5 (G): 0.069 ----- -1.341 0.808 ----- -0.088 RESID 6 (F): -0.736 0.244 -1.963 -2.032 0.089 0.201 RESID 7 (G): 1.514 ----- -3.792 -0.255 ----- 0.125 RESID 8 (Y): -1.793 0.051 -3.487 0.137 -0.435 0.504 RESID 9 (A): 0.261 0.007 -0.788 0.377 -0.487 -0.491 RESID 10 (A): -1.234 -0.115 -3.273 -0.365 -0.786 0.288 RESID 11 (L): 1.920 -0.024 -2.186 -0.124 0.294 -0.205 RESID 12 (V): -2.195 0.120 -1.867 -1.029 0.397 -0.174 RESID 13 (T): 1.450 0.677 -2.798 -0.913 -0.958 0.042 RESID 14 (F): -1.120 0.110 -2.634 -1.479 -0.357 0.073 RESID 15 (G): 1.718 ----- -3.862 -0.298 ----- -0.550 RESID 16 (S): -2.242 0.002 ----- -1.260 -0.094 -0.045 RESID 17 (I): -0.271 0.034 -4.073 -2.122 -0.070 -0.290 RESID 18 (F): -3.142 0.271 -3.825 -1.912 -0.051 -0.656 RESID 19 (G): 0.579 ----- -2.732 0.203 ----- 0.111 RESID 20 (Y): -1.383 0.276 -1.668 0.270 1.366 -0.172 RESID 21 (K): -2.620 0.218 -2.477 -1.253 -0.617 -0.470 RESID 22 (R): 0.512 ----- -2.134 0.255 -0.194 -0.666 RESID 23 (R): 0.808 -0.005 -2.399 -1.408 -0.365 -0.044 RESID 24 (G): 4.564 ----- -1.860 0.238 ----- -0.711 RESID 25 (G): -0.414 ----- -2.768 0.154 ----- 0.048 RESID 26 (V): 0.431 -0.012 0.983 0.227 -0.892 0.285 RESID 27 (P): ----- ----- 1.804 -1.070 ----- ----- RESID 28 (S): 0.041 -0.125 ----- 2.453 ----- -0.600 RESID 29 (L): 1.846 0.081 -2.490 -0.522 1.015 0.208 RESID 30 (I): -2.039 0.396 -0.872 1.016 -0.003 -0.504 RESID 31 (A): -0.414 -0.057 -2.699 0.378 -0.143 -0.117 RESID 32 (G): -3.480 ----- -1.763 -0.451 ----- -0.172 RESID 33 (L): 0.235 -0.183 -2.208 -1.248 -0.298 -0.296 RESID 34 (F): 0.308 0.105 -2.965 -2.373 -0.224 0.252 RESID 35 (V): -0.524 -0.110 -2.470 -2.244 0.599 -0.070 RESID 36 (G): 1.116 ----- -2.058 -1.061 ----- -0.265 RESID 37 (C): -1.098 0.018 -2.770 -0.648 32.492 0.115 RESID 38 (L): -0.077 0.094 -1.268 -2.018 0.737 -0.531 RESID 39 (A): 0.720 0.128 -1.879 -1.633 0.018 0.081 RESID 40 (G): 0.227 ----- -3.296 -1.329 ----- -0.103 RESID 41 (Y): -1.040 -0.549 -3.429 -1.533 -0.522 -0.709 RESID 42 (G): -0.287 ----- -2.453 0.776 ----- 0.229 RESID 43 (A): -1.630 0.072 -1.386 -0.647 -0.941 -0.309 RESID 44 (Y): 3.233 0.337 -1.486 -0.716 1.298 -0.260 RESID 45 (R): 4.429 -0.198 -0.975 -0.956 -0.327 -0.189 RESID 46 (V): -2.039 0.237 -1.461 -2.126 -0.279 -0.799 RESID 47 (S): 4.892 -0.246 -3.407 0.116 -0.923 0.361 RESID 48 (N): -4.645 0.205 ----- -2.864 1.337 -0.780 RESID 49 (D): -1.458 -0.022 ----- -1.373 -1.227 -0.360 RESID 50 (K): 4.829 -0.225 -0.872 1.490 -3.194 0.767 RESID 51 (R): 1.544 0.178 -1.805 -1.250 -0.105 -0.383 RESID 52 (D): -0.949 -0.021 -4.007 -1.545 -1.318 -0.291 RESID 53 (V): 2.104 -0.200 -3.620 -0.946 -0.079 -0.029 RESID 54 (K): 2.219 0.092 -4.184 -3.040 0.388 -0.247 RESID 55 (V): 2.381 0.139 -2.753 -0.591 0.910 0.169 RESID 56 (S): 1.327 0.243 -4.209 -2.184 -0.126 0.557 RESID 57 (L): 0.771 -0.011 -2.642 -1.087 -0.501 -0.025 RESID 58 (F): 0.623 0.226 -3.410 -1.712 0.326 -0.748 RESID 59 (T): -0.812 0.323 -2.850 -1.292 -1.126 -0.058 RESID 60 (A): -0.953 0.187 -2.839 -0.090 -0.502 -0.091 RESID 61 (F): 0.153 0.066 -2.148 -1.278 -0.418 -0.659 RESID 62 (F): 2.046 -0.200 -2.838 -2.172 -0.618 0.199 RESID 63 (L): -0.878 -0.123 -2.666 -1.655 -0.689 -0.436 RESID 64 (A): 0.458 -0.003 -2.201 -0.795 -0.316 -0.091 RESID 65 (T): 2.049 -0.160 ----- 1.566 -0.688 0.049 RESID 66 (I): -0.567 -0.240 -2.433 1.460 -0.988 -0.388 RESID 67 (M): -0.042 -0.214 -1.881 -0.403 -1.512 -0.741 RESID 68 (G): 2.670 ----- -2.625 0.673 ----- -0.172 RESID 69 (V): 2.160 0.576 ----- -1.158 -0.423 -0.287 RESID 70 (R): 3.122 -0.297 ----- -0.507 1.146 -0.289 RESID 71 (F): -5.822 -0.181 ----- -0.353 -1.853 -0.104 RESID 72 (K): 2.461 ----- ----- 1.449 -1.556 -0.194 RESID 73 (R): -1.953 ----- ----- -0.139 0.726 -0.513 RESID 74 (S): -2.491 ----- ----- 1.119 -1.065 -0.202 RESID 75 (K): -0.293 ----- ----- 0.709 0.758 -0.553 RESID 77 (I): 2.474 -0.268 ----- 2.659 0.283 0.286 RESID 78 (M): 3.540 ----- ----- -6.007 0.646 -0.398 RESID 79 (P): ----- -0.261 -3.219 -0.955 -0.773 ----- RESID 80 (A): 5.489 0.352 -3.346 -1.048 1.241 -0.200 RESID 81 (G): -0.497 ----- -2.860 -1.394 ----- 0.342 RESID 82 (L): 0.546 0.140 -3.423 -2.075 0.022 -0.101 RESID 83 (V): -2.151 0.331 -4.043 -2.320 1.340 -0.107 RESID 84 (A): 2.740 0.081 -4.023 -2.081 0.336 -0.802 RESID 85 (G): -0.769 ----- -4.215 -1.381 ----- 0.308 RESID 86 (L): -0.527 0.213 -5.729 -2.474 1.024 -0.240 RESID 87 (S): -0.824 0.210 -4.116 -4.392 0.982 -0.498 RESID 88 (L): 1.378 0.522 -3.062 -0.076 0.256 0.558 RESID 89 (M): -3.984 0.165 -1.958 -2.343 -1.662 -0.006 RESID 90 (M): 1.194 -0.186 -3.151 -0.555 0.210 -0.411 RESID 91 (I): -1.354 0.269 -3.016 -0.683 -1.010 -0.557 RESID 92 (L): -1.404 0.519 -3.165 -0.212 -1.014 0.356 RESID 93 (R): -2.450 -0.069 -2.628 0.515 -0.942 -0.398 RESID 94 (L): -1.830 -0.043 -2.160 -0.228 -0.615 -0.311 RESID 95 (V): -1.571 -0.214 -2.371 1.181 -0.558 0.110 RESID 96 (L): -1.179 -0.147 -1.157 0.180 -1.451 0.395 RESID 97 (L): -0.153 0.280 -0.268 1.262 0.893 -0.185 RESID 98 (L): 4.003 0.390 -3.328 0.506 2.546 -0.565 DATA CS_STAT_INFO N RMS: 2.175 ppm Count: 94 Average Difference: -0.082 +/- 2.185 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 100 Average Difference: -0.058 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 2.796 ppm Count: 81 Average Difference: 2.550 +/- 1.155 ppm DATA CS_STAT_INFO CA RMS: 1.528 ppm Count: 96 Average Difference: 0.666 +/- 1.383 ppm DATA CS_STAT_INFO CB RMS: 3.736 ppm Count: 81 Average Difference: -0.172 +/- 3.755 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 94 Average Difference: 0.163 +/- 0.349 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 122.689 -2.153 RESID 2 (D): CA 55.918 55.918 53.531 2.387 RESID 2 (D): CB 37.959 37.959 43.739 -5.780 RESID 2 (D): H 7.863 7.863 8.183 -0.320 RESID 3 (L): N 121.414 121.414 122.415 -1.001 RESID 3 (L): C 176.162 176.162 178.875 -2.713 RESID 3 (L): CA 57.600 57.600 56.830 0.770 RESID 3 (L): CB 41.657 41.657 42.184 -0.527 RESID 3 (L): H 8.285 8.285 8.554 -0.269 RESID 4 (I): N 118.854 118.854 117.402 1.452 RESID 4 (I): HA 3.740 3.740 3.835 -0.095 RESID 4 (I): C 175.228 175.228 177.977 -2.749 RESID 4 (I): CA 64.500 64.500 63.116 1.384 RESID 4 (I): CB 37.102 37.102 38.265 -1.163 RESID 4 (I): H 8.031 8.031 7.844 0.187 RESID 5 (G): N 107.478 107.478 106.398 1.080 RESID 5 (G): C 174.424 174.424 175.958 -1.534 RESID 5 (G): CA 47.059 47.059 46.685 0.373 RESID 5 (G): H 8.148 8.148 8.308 -0.160 RESID 6 (F): N 122.774 122.774 123.696 -0.922 RESID 6 (F): HA 4.480 4.480 4.274 0.206 RESID 6 (F): C 175.113 175.113 177.083 -1.970 RESID 6 (F): CA 60.017 60.017 61.903 -1.886 RESID 6 (F): CB 38.774 38.774 38.549 0.225 RESID 6 (F): H 8.194 8.194 8.481 -0.287 RESID 7 (G): N 107.938 107.938 106.741 1.197 RESID 7 (G): C 171.838 171.838 175.634 -3.796 RESID 7 (G): CA 47.100 47.100 47.490 -0.390 RESID 7 (G): H 8.697 8.697 8.653 0.044 RESID 8 (Y): N 121.785 121.785 123.570 -1.785 RESID 8 (Y): HA 4.150 4.150 4.087 0.063 RESID 8 (Y): C 174.180 174.180 177.663 -3.483 RESID 8 (Y): CA 61.300 61.300 61.363 -0.063 RESID 8 (Y): CB 37.959 37.959 38.386 -0.427 RESID 8 (Y): H 8.710 8.710 8.235 0.475 RESID 9 (A): N 120.233 120.233 120.217 0.016 RESID 9 (A): HA 3.950 3.950 3.977 -0.027 RESID 9 (A): C 178.059 178.059 178.928 -0.869 RESID 9 (A): CA 54.872 54.872 54.559 0.313 RESID 9 (A): CB 17.562 17.562 18.126 -0.564 RESID 9 (A): H 7.843 7.843 7.960 -0.117 RESID 10 (A): N 121.797 121.797 122.953 -1.156 RESID 10 (A): HA 3.950 3.950 3.946 0.004 RESID 10 (A): C 176.191 176.191 179.467 -3.276 RESID 10 (A): CA 54.600 54.600 54.966 -0.366 RESID 10 (A): CB 17.562 17.562 18.296 -0.734 RESID 10 (A): H 8.212 8.212 8.173 0.039 RESID 11 (L): N 119.442 119.442 117.310 2.132 RESID 11 (L): HA 3.937 3.937 4.022 -0.085 RESID 11 (L): C 176.694 176.694 178.886 -2.192 RESID 11 (L): CA 57.800 57.800 57.991 -0.191 RESID 11 (L): CB 41.222 41.222 41.053 0.169 RESID 11 (L): H 8.065 8.065 8.373 -0.308 RESID 12 (V): N 118.323 118.323 120.292 -1.969 RESID 12 (V): HA 3.640 3.640 3.531 0.109 RESID 12 (V): C 176.536 176.536 178.554 -2.018 RESID 12 (V): CA 65.400 65.400 66.957 -1.557 RESID 12 (V): CB 31.135 31.135 30.807 0.328 RESID 12 (V): H 8.051 8.051 8.392 -0.341 RESID 13 (T): N 118.298 118.298 116.575 1.723 RESID 13 (T): HA 4.660 4.660 4.060 0.600 RESID 13 (T): C 173.734 173.734 176.766 -3.032 RESID 13 (T): CA 66.300 66.300 66.395 -0.095 RESID 13 (T): CB 67.775 67.775 68.385 -0.609 RESID 13 (T): H 7.944 7.944 8.204 -0.260 RESID 14 (F): N 121.328 121.328 122.718 -1.390 RESID 14 (F): HA 4.340 4.340 4.275 0.065 RESID 14 (F): C 174.783 174.783 177.301 -2.518 RESID 14 (F): CA 60.500 60.500 61.525 -1.025 RESID 14 (F): CB 38.626 38.626 38.856 -0.230 RESID 14 (F): H 8.567 8.567 8.476 0.092 RESID 15 (G): N 106.871 106.871 105.603 1.268 RESID 15 (G): C 172.858 172.858 175.882 -3.024 RESID 15 (G): CA 46.900 46.900 47.243 -0.343 RESID 15 (G): H 8.475 8.475 8.913 -0.438 RESID 16 (S): N 116.214 116.214 117.048 -0.834 RESID 16 (S): HA 4.280 4.280 4.276 0.004 RESID 16 (S): CA 60.300 60.300 61.917 -1.617 RESID 16 (S): CB 62.879 62.879 63.246 -0.367 RESID 16 (S): H 7.963 7.963 7.905 0.058 RESID 17 (I): N 121.024 121.024 122.540 -1.516 RESID 17 (I): HA 3.946 3.946 4.106 -0.160 RESID 17 (I): C 173.935 173.935 177.547 -3.612 RESID 17 (I): CA 63.100 63.100 63.577 -0.477 RESID 17 (I): CB 38.107 38.107 37.138 0.969 RESID 17 (I): H 7.676 7.676 8.166 -0.490 RESID 18 (F): N 117.142 117.142 118.622 -1.480 RESID 18 (F): HA 4.430 4.430 4.080 0.350 RESID 18 (F): C 173.504 173.504 177.445 -3.941 RESID 18 (F): CA 58.500 58.500 60.315 -1.815 RESID 18 (F): CB 38.774 38.774 39.130 -0.356 RESID 18 (F): H 7.703 7.703 8.040 -0.337 RESID 19 (G): N 107.303 107.303 106.403 0.900 RESID 19 (G): C 171.593 171.593 174.317 -2.724 RESID 19 (G): CA 45.600 45.600 45.395 0.205 RESID 19 (G): H 7.722 7.722 7.669 0.053 RESID 20 (Y): N 119.862 119.862 120.372 -0.510 RESID 20 (Y): HA 4.392 4.392 4.141 0.251 RESID 20 (Y): C 173.174 173.174 175.364 -2.190 RESID 20 (Y): CA 58.500 58.500 58.172 0.327 RESID 20 (Y): CB 38.404 38.404 36.943 1.461 RESID 20 (Y): H 7.880 7.880 8.144 -0.264 RESID 21 (K): N 122.335 122.335 125.814 -3.479 RESID 21 (K): HA 4.390 4.390 4.137 0.253 RESID 21 (K): C 173.547 173.547 176.334 -2.787 RESID 21 (K): CA 55.800 55.800 57.573 -1.773 RESID 21 (K): CB 32.396 32.396 32.749 -0.353 RESID 21 (K): H 7.934 7.934 8.442 -0.508 RESID 22 (R): N 120.612 120.612 124.312 -3.700 RESID 22 (R): C 173.547 173.547 175.968 -2.421 RESID 22 (R): CA 55.834 55.834 55.599 0.235 RESID 22 (R): CB 30.101 30.101 31.065 -0.964 RESID 22 (R): H 7.905 7.905 8.564 -0.659 RESID 23 (R): N 121.748 121.748 121.548 0.200 RESID 23 (R): HA 4.310 4.310 4.498 -0.188 RESID 23 (R): C 173.863 173.863 176.716 -2.853 RESID 23 (R): CA 55.800 55.800 57.986 -2.187 RESID 23 (R): CB 30.245 30.245 30.874 -0.629 RESID 23 (R): H 8.175 8.175 8.795 -0.620 RESID 24 (G): N 109.528 109.528 105.507 4.021 RESID 24 (G): C 171.752 171.752 173.252 -1.500 RESID 24 (G): CA 44.900 44.900 44.582 0.318 RESID 24 (G): H 8.264 8.264 7.671 0.593 RESID 25 (G): N 108.563 108.563 108.562 0.001 RESID 25 (G): C 171.701 171.701 174.245 -2.544 RESID 25 (G): CA 44.600 44.600 44.798 -0.198 RESID 25 (G): H 8.208 8.208 7.979 0.229 RESID 26 (V): N 121.164 121.164 119.356 1.808 RESID 26 (V): HA 4.010 4.010 4.018 -0.008 RESID 26 (V): C 175.888 175.888 175.329 0.559 RESID 26 (V): CA 63.900 63.900 63.817 0.083 RESID 26 (V): CB 30.690 30.690 31.599 -0.909 RESID 26 (V): H 8.485 8.485 8.120 0.365 RESID 27 (P): C 177.660 177.660 175.929 1.731 RESID 27 (P): CA 61.847 61.847 62.435 -0.588 RESID 28 (S): N 116.023 116.023 112.438 3.585 RESID 28 (S): HA 4.280 4.280 4.532 -0.252 RESID 28 (S): CA 61.100 61.100 59.803 1.297 RESID 28 (S): H 7.948 7.948 8.335 -0.387 RESID 29 (L): N 124.029 124.029 122.305 1.724 RESID 29 (L): HA 4.170 4.170 4.133 0.037 RESID 29 (L): C 176.132 176.132 178.523 -2.391 RESID 29 (L): CA 57.500 57.500 58.123 -0.623 RESID 29 (L): CB 42.038 42.038 40.898 1.140 RESID 29 (L): H 8.201 8.201 7.931 0.270 RESID 30 (I): N 117.098 117.098 119.086 -1.988 RESID 30 (I): HA 4.370 4.370 3.792 0.578 RESID 30 (I): C 176.478 176.478 177.758 -1.280 RESID 30 (I): CA 63.079 63.079 63.569 -0.490 RESID 30 (I): CB 36.973 36.973 36.504 0.469 RESID 30 (I): H 7.662 7.662 8.247 -0.585 RESID 31 (A): N 122.447 122.447 123.467 -1.020 RESID 31 (A): HA 4.034 4.034 4.081 -0.047 RESID 31 (A): C 177.067 177.067 179.296 -2.229 RESID 31 (A): CA 55.962 55.962 55.279 0.684 RESID 31 (A): CB 17.856 17.856 18.289 -0.433 RESID 31 (A): H 8.096 8.096 7.924 0.172 RESID 32 (G): N 104.056 104.056 107.498 -3.442 RESID 32 (G): C 174.251 174.251 176.057 -1.806 RESID 32 (G): CA 46.500 46.500 46.836 -0.336 RESID 32 (G): H 8.123 8.123 8.194 -0.071 RESID 33 (L): N 123.250 123.250 123.097 0.153 RESID 33 (L): HA 3.857 3.857 3.991 -0.134 RESID 33 (L): C 176.033 176.033 178.402 -2.369 RESID 33 (L): CA 56.668 56.668 58.372 -1.704 RESID 33 (L): CB 41.721 41.721 42.077 -0.356 RESID 33 (L): H 7.914 7.914 8.508 -0.594 RESID 34 (F): N 119.757 119.757 119.014 0.743 RESID 34 (F): HA 4.200 4.200 4.007 0.193 RESID 34 (F): C 174.374 174.374 177.483 -3.109 RESID 34 (F): CA 59.876 59.876 61.880 -2.004 RESID 34 (F): CB 38.834 38.834 38.671 0.163 RESID 34 (F): H 8.287 8.287 8.059 0.228 RESID 35 (V): N 117.791 117.791 118.382 -0.591 RESID 35 (V): HA 3.610 3.610 3.604 0.006 RESID 35 (V): C 176.205 176.205 178.590 -2.385 RESID 35 (V): CA 64.559 64.559 66.738 -2.179 RESID 35 (V): CB 31.432 31.432 31.136 0.296 RESID 35 (V): H 8.235 8.235 8.417 -0.182 RESID 36 (G): N 108.551 108.551 106.820 1.731 RESID 36 (G): C 173.749 173.749 176.234 -2.485 RESID 36 (G): CA 46.083 46.083 47.101 -1.018 RESID 36 (G): H 8.178 8.178 8.381 -0.203 RESID 37 (C): N 121.173 121.173 122.592 -1.419 RESID 37 (C): HA 4.180 4.180 4.225 -0.045 RESID 37 (C): C 173.710 173.710 176.604 -2.894 RESID 37 (C): CA 63.000 63.000 63.060 -0.060 RESID 37 (C): CB 60.283 60.283 27.206 33.077 RESID 37 (C): H 8.253 8.253 8.054 0.199 RESID 38 (L): N 120.283 120.283 120.777 -0.494 RESID 38 (L): HA 4.060 4.060 4.054 0.006 RESID 38 (L): C 176.679 176.679 178.379 -1.700 RESID 38 (L): CA 56.027 56.027 58.229 -2.202 RESID 38 (L): CB 41.464 41.464 40.700 0.764 RESID 38 (L): H 7.965 7.965 8.408 -0.443 RESID 39 (A): N 122.249 122.249 122.055 0.194 RESID 39 (A): HA 4.142 4.142 3.940 0.202 RESID 39 (A): C 177.915 177.915 179.458 -1.543 RESID 39 (A): CA 53.717 53.717 55.405 -1.688 RESID 39 (A): CB 17.985 17.985 18.090 -0.105 RESID 39 (A): H 8.066 8.066 8.508 -0.442 RESID 40 (G): N 107.377 107.377 107.387 -0.010 RESID 40 (G): C 172.527 172.527 175.505 -2.978 RESID 40 (G): CA 45.450 45.450 46.650 -1.200 RESID 40 (G): H 8.172 8.172 7.947 0.225 RESID 41 (Y): N 122.409 122.409 123.571 -1.162 RESID 41 (Y): HA 3.799 3.799 3.817 -0.018 RESID 41 (Y): C 174.208 174.208 177.378 -3.170 RESID 41 (Y): CA 59.245 59.245 61.107 -1.862 RESID 41 (Y): CB 37.936 37.936 38.446 -0.510 RESID 41 (Y): H 7.800 7.800 8.560 -0.760 RESID 42 (G): N 106.935 106.935 105.117 1.818 RESID 42 (G): C 172.642 172.642 175.498 -2.856 RESID 42 (G): CA 46.265 46.265 45.531 0.734 RESID 42 (G): H 8.199 8.199 7.987 0.212 RESID 43 (A): N 123.018 123.018 124.595 -1.577 RESID 43 (A): HA 4.150 4.150 4.000 0.150 RESID 43 (A): C 176.398 176.398 178.519 -2.121 RESID 43 (A): CA 52.883 52.883 54.245 -1.362 RESID 43 (A): CB 18.241 18.241 18.195 0.046 RESID 43 (A): H 7.758 7.758 8.007 -0.249 RESID 44 (Y): N 119.664 119.664 118.953 0.711 RESID 44 (Y): HA 4.318 4.318 4.061 0.257 RESID 44 (Y): C 174.180 174.180 177.753 -3.573 RESID 44 (Y): CA 58.593 58.593 60.929 -2.336 RESID 44 (Y): CB 38.192 38.192 38.069 0.123 RESID 44 (Y): H 7.920 7.920 8.119 -0.199 RESID 45 (R): N 119.516 119.516 116.758 2.758 RESID 45 (R): HA 3.930 3.930 4.105 -0.175 RESID 45 (R): C 174.423 174.423 177.151 -2.728 RESID 45 (R): CA 56.027 56.027 57.301 -1.274 RESID 45 (R): CB 30.173 30.173 30.873 -0.700 RESID 45 (R): H 7.956 7.956 7.834 0.122 RESID 46 (V): N 116.437 116.437 115.470 0.967 RESID 46 (V): HA 4.060 4.060 3.735 0.325 RESID 46 (V): C 173.806 173.806 174.788 -0.982 RESID 46 (V): CA 62.300 62.300 63.941 -1.641 RESID 46 (V): CB 31.521 31.521 31.258 0.263 RESID 46 (V): H 7.489 7.489 7.905 -0.416 RESID 47 (S): N 117.185 117.185 114.155 3.030 RESID 47 (S): HA 4.401 4.401 4.418 -0.017 RESID 47 (S): C 172.074 172.074 174.678 -2.604 RESID 47 (S): CA 58.133 58.133 59.366 -1.233 RESID 47 (S): CB 63.468 63.468 62.950 0.518 RESID 47 (S): H 7.728 7.728 8.532 -0.804 RESID 48 (N): N 121.049 121.049 119.594 1.455 RESID 48 (N): HA 4.590 4.590 4.648 -0.058 RESID 48 (N): CA 53.600 53.600 55.153 -1.553 RESID 48 (N): CB 38.641 38.641 39.204 -0.563 RESID 48 (N): H 8.228 8.228 8.068 0.160 RESID 49 (D): N 120.276 120.276 117.097 3.179 RESID 49 (D): HA 4.530 4.530 4.762 -0.232 RESID 49 (D): CA 54.202 54.202 53.441 0.761 RESID 49 (D): CB 40.374 40.374 41.957 -1.583 RESID 49 (D): H 8.192 8.192 8.452 -0.260 RESID 50 (K): N 120.660 120.660 117.925 2.735 RESID 50 (K): HA 4.200 4.200 3.948 0.252 RESID 50 (K): C 173.474 173.474 176.498 -3.024 RESID 50 (K): CA 56.300 56.300 58.753 -2.453 RESID 50 (K): CB 32.034 32.034 30.870 1.163 RESID 50 (K): H 8.003 8.003 7.714 0.289 RESID 51 (R): N 121.278 121.278 120.302 0.976 RESID 51 (R): HA 4.200 4.200 4.069 0.131 RESID 51 (R): C 173.303 173.303 175.865 -2.562 RESID 51 (R): CA 56.283 56.283 57.516 -1.233 RESID 51 (R): CB 30.238 30.238 30.448 -0.210 RESID 51 (R): H 8.091 8.091 8.099 -0.008 RESID 52 (D): N 121.185 121.185 119.248 1.937 RESID 52 (D): HA 4.615 4.615 4.626 -0.011 RESID 52 (D): C 173.777 173.777 178.150 -4.373 RESID 52 (D): CA 53.979 53.979 56.470 -2.491 RESID 52 (D): CB 40.245 40.245 41.746 -1.501 RESID 52 (D): H 8.261 8.261 8.399 -0.138 RESID 53 (V): N 121.902 121.902 120.679 1.223 RESID 53 (V): HA 3.950 3.950 3.992 -0.042 RESID 53 (V): C 173.279 173.279 177.268 -3.989 RESID 53 (V): CA 63.176 63.176 65.531 -2.354 RESID 53 (V): CB 32.099 32.099 32.141 -0.042 RESID 53 (V): H 7.997 7.997 8.034 -0.037 RESID 54 (K): N 123.522 123.522 120.812 2.710 RESID 54 (K): HA 4.260 4.260 4.033 0.227 RESID 54 (K): C 174.481 174.481 177.984 -3.503 RESID 54 (K): CA 56.347 56.347 59.788 -3.441 RESID 54 (K): CB 32.099 32.099 31.907 0.192 RESID 54 (K): H 8.054 8.054 8.140 -0.086 RESID 55 (V): N 120.647 120.647 117.337 3.310 RESID 55 (V): HA 3.947 3.947 3.933 0.014 RESID 55 (V): C 174.955 174.955 177.746 -2.791 RESID 55 (V): CA 64.600 64.600 65.012 -0.412 RESID 55 (V): CB 31.877 31.877 30.776 1.101 RESID 55 (V): H 8.225 8.225 7.872 0.353 RESID 56 (S): N 117.785 117.785 116.630 1.155 RESID 56 (S): HA 4.390 4.390 4.102 0.288 RESID 56 (S): C 172.300 172.300 176.433 -4.133 RESID 56 (S): CA 60.000 60.000 62.421 -2.421 RESID 56 (S): CB 62.879 62.879 63.103 -0.224 RESID 56 (S): H 8.260 8.260 7.509 0.751 RESID 57 (L): N 123.318 123.318 122.280 1.038 RESID 57 (L): HA 4.090 4.090 4.195 -0.105 RESID 57 (L): C 175.932 175.932 178.133 -2.201 RESID 57 (L): CA 57.502 57.502 58.321 -0.819 RESID 57 (L): CB 41.721 41.721 42.165 -0.444 RESID 57 (L): H 8.091 8.091 8.111 -0.020 RESID 58 (F): N 118.020 118.020 118.699 -0.679 RESID 58 (F): HA 4.330 4.330 3.944 0.386 RESID 58 (F): C 174.912 174.912 177.498 -2.586 RESID 58 (F): CA 60.600 60.600 61.613 -1.013 RESID 58 (F): CB 38.552 38.552 38.716 -0.164 RESID 58 (F): H 8.066 8.066 8.430 -0.364 RESID 59 (T): N 115.324 115.324 115.913 -0.589 RESID 59 (T): HA 4.310 4.310 3.835 0.475 RESID 59 (T): C 173.380 173.380 176.244 -2.864 RESID 59 (T): CA 66.313 66.313 67.543 -1.230 RESID 59 (T): CB 67.700 67.700 68.867 -1.167 RESID 59 (T): H 8.287 8.287 8.356 -0.069 RESID 60 (A): N 123.621 123.621 124.589 -0.968 RESID 60 (A): HA 4.280 4.280 4.031 0.249 RESID 60 (A): C 176.978 176.978 179.906 -2.928 RESID 60 (A): CA 55.100 55.100 55.088 0.012 RESID 60 (A): CB 17.728 17.728 18.261 -0.533 RESID 60 (A): H 7.983 7.983 8.049 -0.066 RESID 61 (F): N 118.520 118.520 117.747 0.773 RESID 61 (F): HA 4.260 4.260 4.155 0.105 RESID 61 (F): C 175.369 175.369 177.598 -2.229 RESID 61 (F): CA 60.179 60.179 62.361 -2.182 RESID 61 (F): CB 38.706 38.706 38.983 -0.277 RESID 61 (F): H 8.007 8.007 8.685 -0.678 RESID 62 (F): N 122.314 122.314 120.043 2.271 RESID 62 (F): HA 4.000 4.000 4.056 -0.056 RESID 62 (F): C 174.697 174.697 177.425 -2.728 RESID 62 (F): CA 60.517 60.517 62.207 -1.690 RESID 62 (F): CB 38.770 38.770 38.679 0.091 RESID 62 (F): H 8.546 8.546 8.119 0.427 RESID 63 (L): N 119.399 119.399 119.568 -0.169 RESID 63 (L): HA 3.870 3.870 3.810 0.060 RESID 63 (L): C 175.774 175.774 178.687 -2.913 RESID 63 (L): CA 56.925 56.925 58.516 -1.591 RESID 63 (L): CB 41.207 41.207 41.662 -0.455 RESID 63 (L): H 8.396 8.396 8.708 -0.312 RESID 64 (A): N 120.221 120.221 121.072 -0.851 RESID 64 (A): HA 3.960 3.960 3.841 0.119 RESID 64 (A): C 177.267 177.267 179.519 -2.252 RESID 64 (A): CA 54.600 54.600 55.504 -0.904 RESID 64 (A): CB 17.784 17.784 17.723 0.062 RESID 64 (A): H 8.025 8.025 8.039 -0.014 RESID 65 (T): N 113.648 113.648 115.124 -1.476 RESID 65 (T): HA 3.980 3.980 3.918 0.062 RESID 65 (T): CA 66.291 66.291 66.250 0.041 RESID 65 (T): CB 67.914 67.914 68.820 -0.906 RESID 65 (T): H 7.717 7.717 7.750 -0.033 RESID 66 (I): N 120.291 120.291 119.731 0.560 RESID 66 (I): HA 3.740 3.740 3.576 0.164 RESID 66 (I): C 174.951 174.951 178.504 -3.553 RESID 66 (I): CA 64.880 64.880 63.897 0.983 RESID 66 (I): CB 37.166 37.166 37.512 -0.346 RESID 66 (I): H 7.738 7.738 8.299 -0.561 RESID 67 (M): N 117.618 117.618 116.924 0.694 RESID 67 (M): HA 4.220 4.220 4.165 0.055 RESID 67 (M): C 175.142 175.142 177.762 -2.620 RESID 67 (M): CA 56.723 56.723 57.795 -1.072 RESID 67 (M): CB 31.951 31.951 33.401 -1.450 RESID 67 (M): H 7.823 7.823 8.352 -0.529 RESID 68 (G): N 107.110 107.110 105.109 2.001 RESID 68 (G): C 172.260 172.260 175.285 -3.025 RESID 68 (G): CA 45.800 45.800 45.363 0.437 RESID 68 (G): H 7.937 7.937 8.267 -0.330 RESID 69 (V): N 120.431 120.431 118.512 1.919 RESID 69 (V): HA 4.220 4.220 3.670 0.550 RESID 69 (V): CA 63.900 63.900 64.403 -0.504 RESID 69 (V): CB 31.506 31.506 31.701 -0.195 RESID 69 (V): H 7.697 7.697 7.955 -0.258 RESID 70 (R): N 121.420 121.420 120.775 0.645 RESID 70 (R): HA 3.810 3.810 4.026 -0.216 RESID 70 (R): CA 56.400 56.400 56.986 -0.586 RESID 70 (R): CB 30.097 30.097 29.031 1.066 RESID 70 (R): H 7.889 7.889 8.075 -0.186 RESID 71 (F): N 119.949 119.949 124.285 -4.336 RESID 71 (F): HA 4.510 4.510 4.590 -0.080 RESID 71 (F): CA 58.600 58.600 58.318 0.282 RESID 71 (F): CB 39.145 39.145 39.724 -0.578 RESID 71 (F): H 8.101 8.101 8.277 -0.176 RESID 72 (K): N 122.193 122.193 119.479 2.714 RESID 72 (K): CA 56.800 56.800 55.571 1.229 RESID 72 (K): CB 32.322 32.322 34.383 -2.061 RESID 72 (K): H 8.090 8.090 7.972 0.118 RESID 73 (R): N 119.650 119.650 121.935 -2.285 RESID 73 (R): CA 56.089 56.089 56.631 -0.542 RESID 73 (R): CB 30.171 30.171 29.253 0.918 RESID 73 (R): H 8.052 8.052 8.350 -0.298 RESID 74 (S): N 115.734 115.734 114.247 1.487 RESID 74 (S): CA 58.355 58.355 58.133 0.222 RESID 74 (S): CB 63.404 63.404 64.816 -1.412 RESID 74 (S): H 7.912 7.912 8.191 -0.279 RESID 75 (K): N 122.370 122.370 123.655 -1.285 RESID 75 (K): CA 56.135 56.135 57.221 -1.085 RESID 75 (K): CB 32.175 32.175 33.305 -1.130 RESID 75 (K): H 8.067 8.067 8.295 -0.228 RESID 77 (I): N 119.592 119.592 120.910 -1.318 RESID 77 (I): HA 3.810 3.810 4.135 -0.325 RESID 77 (I): CA 64.900 64.900 61.920 2.980 RESID 77 (I): CB 39.145 39.145 39.418 -0.273 RESID 77 (I): H 7.837 7.837 8.026 -0.189 RESID 78 (M): N 121.645 121.645 119.288 2.357 RESID 78 (M): CA 52.982 52.982 59.365 -6.383 RESID 78 (M): CB 32.173 32.173 31.420 0.753 RESID 78 (M): H 7.950 7.950 8.188 -0.238 RESID 79 (P): HA 4.140 4.140 4.525 -0.385 RESID 79 (P): C 173.921 173.921 175.856 -1.935 RESID 79 (P): CA 62.800 62.800 62.353 0.447 RESID 79 (P): CB 31.136 31.136 29.231 1.905 RESID 80 (A): N 124.431 124.431 123.412 1.019 RESID 80 (A): HA 4.400 4.400 4.201 0.199 RESID 80 (A): C 176.234 176.234 179.262 -3.028 RESID 80 (A): CA 53.300 53.300 55.146 -1.846 RESID 80 (A): CB 18.498 18.498 18.757 -0.259 RESID 80 (A): H 8.320 8.320 8.441 -0.121 RESID 81 (G): N 106.834 106.834 106.654 0.180 RESID 81 (G): C 172.398 172.398 175.143 -2.745 RESID 81 (G): CA 45.600 45.600 46.033 -0.433 RESID 81 (G): H 8.458 8.458 8.758 -0.300 RESID 82 (L): N 121.043 121.043 122.620 -1.577 RESID 82 (L): HA 4.200 4.200 4.066 0.134 RESID 82 (L): C 174.783 174.783 178.401 -3.618 RESID 82 (L): CA 56.300 56.300 58.113 -1.813 RESID 82 (L): CB 42.106 42.106 42.283 -0.177 RESID 82 (L): H 7.687 7.687 7.546 0.141 RESID 83 (V): N 114.737 114.737 115.610 -0.873 RESID 83 (V): HA 3.980 3.980 3.668 0.312 RESID 83 (V): C 173.634 173.634 177.849 -4.215 RESID 83 (V): CA 62.400 62.400 66.474 -4.074 RESID 83 (V): CB 31.585 31.585 31.229 0.356 RESID 83 (V): H 7.602 7.602 7.504 0.098 RESID 84 (A): N 124.320 124.320 121.580 2.740 RESID 84 (A): HA 4.150 4.150 4.111 0.039 RESID 84 (A): C 175.746 175.746 179.685 -3.939 RESID 84 (A): CA 53.300 53.300 55.367 -2.067 RESID 84 (A): CB 18.241 18.241 17.830 0.411 RESID 84 (A): H 7.891 7.891 8.400 -0.509 RESID 85 (G): N 106.807 106.807 107.740 -0.933 RESID 85 (G): C 171.752 171.752 175.934 -4.182 RESID 85 (G): CA 45.249 45.249 46.555 -1.306 RESID 85 (G): H 8.204 8.204 7.882 0.322 RESID 86 (L): N 121.266 121.266 122.244 -0.978 RESID 86 (L): HA 4.380 4.380 4.286 0.094 RESID 86 (L): C 173.702 173.702 179.619 -5.917 RESID 86 (L): CA 55.000 55.000 57.556 -2.556 RESID 86 (L): CB 42.298 42.298 41.684 0.615 RESID 86 (L): H 7.718 7.718 8.191 -0.473 RESID 87 (S): N 115.658 115.658 116.766 -1.108 RESID 87 (S): HA 4.370 4.370 4.264 0.106 RESID 87 (S): C 172.479 172.479 176.392 -3.913 RESID 87 (S): CA 57.200 57.200 62.429 -5.229 RESID 87 (S): CB 64.174 64.174 63.120 1.054 RESID 87 (S): H 7.659 7.659 8.323 -0.664 RESID 88 (L): N 123.720 123.720 122.456 1.264 RESID 88 (L): HA 4.600 4.600 4.080 0.520 RESID 88 (L): C 175.932 175.932 178.929 -2.997 RESID 88 (L): CA 57.600 57.600 57.653 -0.053 RESID 88 (L): CB 41.400 41.400 41.295 0.104 RESID 88 (L): H 8.733 8.733 8.047 0.686 RESID 89 (M): N 116.684 116.684 120.143 -3.459 RESID 89 (M): HA 4.280 4.280 4.171 0.109 RESID 89 (M): C 175.789 175.789 178.041 -2.252 RESID 89 (M): CA 56.915 56.915 59.036 -2.121 RESID 89 (M): CB 31.007 31.007 32.767 -1.760 RESID 89 (M): H 8.342 8.342 8.224 0.118 RESID 90 (M): N 119.182 119.182 118.124 1.058 RESID 90 (M): HA 4.110 4.110 4.258 -0.148 RESID 90 (M): C 175.588 175.588 179.058 -3.470 RESID 90 (M): CA 57.951 57.951 58.628 -0.677 RESID 90 (M): CB 32.226 32.226 32.014 0.212 RESID 90 (M): H 7.720 7.720 8.256 -0.536 RESID 91 (I): N 119.077 119.077 119.984 -0.907 RESID 91 (I): HA 4.110 4.110 3.916 0.194 RESID 91 (I): C 174.634 174.634 177.160 -2.526 RESID 91 (I): CA 64.100 64.100 64.533 -0.433 RESID 91 (I): CB 37.143 37.143 38.549 -1.406 RESID 91 (I): H 7.662 7.662 8.414 -0.752 RESID 92 (L): N 119.646 119.646 121.349 -1.703 RESID 92 (L): HA 4.530 4.530 3.941 0.589 RESID 92 (L): C 175.430 175.430 178.652 -3.222 RESID 92 (L): CA 57.800 57.800 57.990 -0.190 RESID 92 (L): CB 40.758 40.758 41.734 -0.976 RESID 92 (L): H 8.142 8.142 7.744 0.398 RESID 93 (R): N 116.394 116.394 118.295 -1.901 RESID 93 (R): HA 4.140 4.140 4.302 -0.162 RESID 93 (R): C 175.961 175.961 178.604 -2.643 RESID 93 (R): CA 59.100 59.100 58.411 0.689 RESID 93 (R): CB 29.404 29.404 30.599 -1.195 RESID 93 (R): H 7.893 7.893 8.321 -0.428 RESID 94 (L): N 119.114 119.114 121.415 -2.301 RESID 94 (L): HA 4.110 4.110 4.179 -0.069 RESID 94 (L): C 175.889 175.889 177.951 -2.062 RESID 94 (L): CA 57.300 57.300 57.604 -0.304 RESID 94 (L): CB 41.296 41.296 42.008 -0.712 RESID 94 (L): H 7.622 7.622 7.715 -0.093 RESID 95 (V): N 117.704 117.704 117.964 -0.260 RESID 95 (V): HA 3.530 3.530 3.810 -0.280 RESID 95 (V): C 175.042 175.042 177.511 -2.469 RESID 95 (V): CA 66.419 66.419 64.753 1.666 RESID 95 (V): CB 31.357 31.357 32.110 -0.753 RESID 95 (V): H 8.026 8.026 8.356 -0.330 RESID 96 (L): N 117.185 117.185 116.040 1.145 RESID 96 (L): HA 3.980 3.980 4.159 -0.179 RESID 96 (L): C 176.579 176.579 178.069 -1.490 RESID 96 (L): CA 56.800 56.800 56.442 0.358 RESID 96 (L): CB 40.951 40.951 42.187 -1.236 RESID 96 (L): H 7.893 7.893 7.498 0.395 RESID 97 (L): N 118.471 118.471 118.316 0.155 RESID 97 (L): HA 4.180 4.180 3.908 0.272 RESID 97 (L): C 175.802 175.802 176.053 -0.251 RESID 97 (L): CA 56.300 56.300 55.119 1.181 RESID 97 (L): CB 41.592 41.592 40.512 1.080 RESID 97 (L): H 7.545 7.545 7.753 -0.208 RESID 98 (L): N 118.162 118.162 114.139 4.023 RESID 98 (L): HA 4.230 4.230 3.835 0.395 RESID 98 (L): C 174.174 174.174 177.623 -3.449 RESID 98 (L): CA 56.283 56.283 55.618 0.665 RESID 98 (L): CB 42.362 42.362 39.577 2.785 RESID 98 (L): H 7.688 7.688 8.281 -0.593 N HA C CA CB H RESID 3 (L): -1.001 ----- -2.713 0.770 -0.527 -0.269 RESID 4 (I): 1.452 -0.095 -2.749 1.384 -1.163 0.187 RESID 5 (G): 1.080 ----- -1.534 0.373 ----- -0.160 RESID 6 (F): -0.922 0.206 -1.970 -1.886 0.225 -0.287 RESID 7 (G): 1.197 ----- -3.796 -0.390 ----- 0.044 RESID 8 (Y): -1.785 0.063 -3.483 -0.063 -0.427 0.475 RESID 9 (A): 0.016 -0.027 -0.869 0.313 -0.564 -0.117 RESID 10 (A): -1.156 0.004 -3.276 -0.366 -0.734 0.039 RESID 11 (L): 2.132 -0.085 -2.192 -0.191 0.169 -0.308 RESID 12 (V): -1.969 0.109 -2.018 -1.557 0.328 -0.341 RESID 13 (T): 1.723 0.600 -3.032 -0.095 -0.609 -0.260 RESID 14 (F): -1.390 0.065 -2.518 -1.025 -0.230 0.092 RESID 15 (G): 1.268 ----- -3.024 -0.343 ----- -0.438 RESID 16 (S): -0.834 0.004 ----- -1.617 -0.367 0.058 RESID 17 (I): -1.516 -0.160 -3.612 -0.477 0.969 -0.490 RESID 18 (F): -1.480 0.350 -3.941 -1.815 -0.356 -0.337 RESID 19 (G): 0.900 ----- -2.724 0.205 ----- 0.053 RESID 20 (Y): -0.510 0.251 -2.190 0.327 1.461 -0.264 RESID 21 (K): -3.479 0.253 -2.787 -1.773 -0.353 -0.508 RESID 22 (R): -3.700 ----- -2.421 0.235 -0.964 -0.659 RESID 23 (R): 0.200 -0.188 -2.853 -2.187 -0.629 -0.620 RESID 24 (G): 4.021 ----- -1.500 0.318 ----- 0.593 RESID 25 (G): 0.001 ----- -2.544 -0.198 ----- 0.229 RESID 26 (V): 1.808 -0.008 0.559 0.083 -0.909 0.365 RESID 27 (P): ----- ----- 1.731 -0.588 ----- ----- RESID 28 (S): 3.585 -0.252 ----- 1.297 ----- -0.387 RESID 29 (L): 1.724 0.037 -2.391 -0.623 1.140 0.270 RESID 30 (I): -1.988 0.578 -1.280 -0.490 0.469 -0.585 RESID 31 (A): -1.020 -0.047 -2.229 0.684 -0.433 0.172 RESID 32 (G): -3.442 ----- -1.806 -0.336 ----- -0.071 RESID 33 (L): 0.153 -0.134 -2.369 -1.704 -0.356 -0.594 RESID 34 (F): 0.743 0.193 -3.109 -2.004 0.163 0.228 RESID 35 (V): -0.591 0.006 -2.385 -2.179 0.296 -0.182 RESID 36 (G): 1.731 ----- -2.485 -1.018 ----- -0.203 RESID 37 (C): -1.419 -0.045 -2.894 -0.060 33.077 0.199 RESID 38 (L): -0.494 0.006 -1.700 -2.202 0.764 -0.443 RESID 39 (A): 0.194 0.202 -1.543 -1.688 -0.105 -0.442 RESID 40 (G): -0.010 ----- -2.978 -1.200 ----- 0.225 RESID 41 (Y): -1.162 -0.018 -3.170 -1.862 -0.510 -0.760 RESID 42 (G): 1.818 ----- -2.856 0.734 ----- 0.212 RESID 43 (A): -1.577 0.150 -2.121 -1.362 0.046 -0.249 RESID 44 (Y): 0.711 0.257 -3.573 -2.336 0.123 -0.199 RESID 45 (R): 2.758 -0.175 -2.728 -1.274 -0.700 0.122 RESID 46 (V): 0.967 0.325 -0.982 -1.641 0.263 -0.416 RESID 47 (S): 3.030 -0.017 -2.604 -1.233 0.518 -0.804 RESID 48 (N): 1.455 -0.058 ----- -1.553 -0.563 0.160 RESID 49 (D): 3.179 -0.232 ----- 0.761 -1.583 -0.260 RESID 50 (K): 2.735 0.252 -3.024 -2.453 1.163 0.289 RESID 51 (R): 0.976 0.131 -2.562 -1.233 -0.210 -0.008 RESID 52 (D): 1.937 -0.011 -4.373 -2.491 -1.501 -0.138 RESID 53 (V): 1.223 -0.042 -3.989 -2.354 -0.042 -0.037 RESID 54 (K): 2.710 0.227 -3.503 -3.441 0.192 -0.086 RESID 55 (V): 3.310 0.014 -2.791 -0.412 1.101 0.353 RESID 56 (S): 1.155 0.288 -4.133 -2.421 -0.224 0.751 RESID 57 (L): 1.038 -0.105 -2.201 -0.819 -0.444 -0.020 RESID 58 (F): -0.679 0.386 -2.586 -1.013 -0.164 -0.364 RESID 59 (T): -0.589 0.475 -2.864 -1.230 -1.167 -0.069 RESID 60 (A): -0.968 0.249 -2.928 0.012 -0.533 -0.066 RESID 61 (F): 0.773 0.105 -2.229 -2.182 -0.277 -0.678 RESID 62 (F): 2.271 -0.056 -2.728 -1.690 0.091 0.427 RESID 63 (L): -0.169 0.060 -2.913 -1.591 -0.455 -0.312 RESID 64 (A): -0.851 0.119 -2.252 -0.904 0.062 -0.014 RESID 65 (T): -1.476 0.062 ----- 0.041 -0.906 -0.033 RESID 66 (I): 0.560 0.164 -3.553 0.983 -0.346 -0.561 RESID 67 (M): 0.694 0.055 -2.620 -1.072 -1.450 -0.529 RESID 68 (G): 2.001 ----- -3.025 0.437 ----- -0.330 RESID 69 (V): 1.919 0.550 ----- -0.504 -0.195 -0.258 RESID 70 (R): 0.645 -0.216 ----- -0.586 1.066 -0.186 RESID 71 (F): -4.336 -0.080 ----- 0.282 -0.578 -0.176 RESID 72 (K): 2.714 ----- ----- 1.229 -2.061 0.118 RESID 73 (R): -2.285 ----- ----- -0.542 0.918 -0.298 RESID 74 (S): 1.487 ----- ----- 0.222 -1.412 -0.279 RESID 75 (K): -1.285 ----- ----- -1.085 -1.130 -0.228 RESID 77 (I): -1.318 -0.325 ----- 2.980 -0.273 -0.189 RESID 78 (M): 2.357 ----- ----- -6.383 0.753 -0.238 RESID 79 (P): ----- -0.385 -1.935 0.447 1.905 ----- RESID 80 (A): 1.019 0.199 -3.028 -1.846 -0.259 -0.121 RESID 81 (G): 0.180 ----- -2.745 -0.433 ----- -0.300 RESID 82 (L): -1.577 0.134 -3.618 -1.813 -0.177 0.141 RESID 83 (V): -0.873 0.312 -4.215 -4.074 0.356 0.098 RESID 84 (A): 2.740 0.039 -3.939 -2.067 0.411 -0.509 RESID 85 (G): -0.933 ----- -4.182 -1.306 ----- 0.322 RESID 86 (L): -0.978 0.094 -5.917 -2.556 0.615 -0.473 RESID 87 (S): -1.108 0.106 -3.913 -5.229 1.054 -0.664 RESID 88 (L): 1.264 0.520 -2.997 -0.053 0.104 0.686 RESID 89 (M): -3.459 0.109 -2.252 -2.121 -1.760 0.118 RESID 90 (M): 1.058 -0.148 -3.470 -0.677 0.212 -0.536 RESID 91 (I): -0.907 0.194 -2.526 -0.433 -1.406 -0.752 RESID 92 (L): -1.703 0.589 -3.222 -0.190 -0.976 0.398 RESID 93 (R): -1.901 -0.162 -2.643 0.689 -1.195 -0.428 RESID 94 (L): -2.301 -0.069 -2.062 -0.304 -0.712 -0.093 RESID 95 (V): -0.260 -0.280 -2.469 1.666 -0.753 -0.330 RESID 96 (L): 1.145 -0.179 -1.490 0.358 -1.236 0.395 RESID 97 (L): 0.155 0.272 -0.251 1.181 1.080 -0.208 RESID 98 (L): 4.023 0.395 -3.449 0.665 2.785 -0.593 DATA CS_STAT_INFO N RMS: 1.830 ppm Count: 94 Average Difference: -0.174 +/- 1.831 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 100 Average Difference: -0.078 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 2.861 ppm Count: 81 Average Difference: 2.657 +/- 1.066 ppm DATA CS_STAT_INFO CA RMS: 1.635 ppm Count: 96 Average Difference: 0.789 +/- 1.439 ppm DATA CS_STAT_INFO CB RMS: 3.830 ppm Count: 81 Average Difference: -0.175 +/- 3.850 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 94 Average Difference: 0.141 +/- 0.340 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 120.800 -0.264 RESID 2 (D): CA 55.918 55.918 54.215 1.703 RESID 2 (D): CB 37.959 37.959 41.131 -3.172 RESID 2 (D): H 7.863 7.863 8.280 -0.417 RESID 3 (L): N 121.414 121.414 123.078 -1.664 RESID 3 (L): C 176.162 176.162 178.502 -2.340 RESID 3 (L): CA 57.600 57.600 55.516 2.084 RESID 3 (L): CB 41.657 41.657 42.577 -0.920 RESID 3 (L): H 8.285 8.285 7.935 0.350 RESID 4 (I): N 118.854 118.854 118.741 0.113 RESID 4 (I): HA 3.740 3.740 3.873 -0.133 RESID 4 (I): C 175.228 175.228 177.728 -2.500 RESID 4 (I): CA 64.500 64.500 63.522 0.978 RESID 4 (I): CB 37.102 37.102 37.894 -0.792 RESID 4 (I): H 8.031 8.031 7.931 0.100 RESID 5 (G): N 107.478 107.478 106.316 1.162 RESID 5 (G): C 174.424 174.424 175.789 -1.365 RESID 5 (G): CA 47.059 47.059 46.521 0.538 RESID 5 (G): H 8.148 8.148 8.327 -0.179 RESID 6 (F): N 122.774 122.774 123.742 -0.968 RESID 6 (F): HA 4.480 4.480 4.219 0.261 RESID 6 (F): C 175.113 175.113 177.042 -1.929 RESID 6 (F): CA 60.017 60.017 62.123 -2.107 RESID 6 (F): CB 38.774 38.774 38.509 0.265 RESID 6 (F): H 8.194 8.194 8.035 0.159 RESID 7 (G): N 107.938 107.938 106.456 1.482 RESID 7 (G): C 171.838 171.838 175.554 -3.716 RESID 7 (G): CA 47.100 47.100 47.423 -0.323 RESID 7 (G): H 8.697 8.697 8.637 0.060 RESID 8 (Y): N 121.785 121.785 123.814 -2.029 RESID 8 (Y): HA 4.150 4.150 4.116 0.034 RESID 8 (Y): C 174.180 174.180 177.793 -3.613 RESID 8 (Y): CA 61.300 61.300 60.307 0.993 RESID 8 (Y): CB 37.959 37.959 38.307 -0.348 RESID 8 (Y): H 8.710 8.710 8.180 0.530 RESID 9 (A): N 120.233 120.233 120.325 -0.092 RESID 9 (A): HA 3.950 3.950 3.808 0.142 RESID 9 (A): C 178.059 178.059 179.232 -1.173 RESID 9 (A): CA 54.872 54.872 54.623 0.249 RESID 9 (A): CB 17.562 17.562 17.898 -0.336 RESID 9 (A): H 7.843 7.843 8.673 -0.830 RESID 10 (A): N 121.797 121.797 122.727 -0.930 RESID 10 (A): HA 3.950 3.950 3.925 0.025 RESID 10 (A): C 176.191 176.191 179.415 -3.224 RESID 10 (A): CA 54.600 54.600 54.915 -0.315 RESID 10 (A): CB 17.562 17.562 18.261 -0.699 RESID 10 (A): H 8.212 8.212 8.173 0.039 RESID 11 (L): N 119.442 119.442 117.357 2.085 RESID 11 (L): HA 3.937 3.937 3.941 -0.004 RESID 11 (L): C 176.694 176.694 178.806 -2.112 RESID 11 (L): CA 57.800 57.800 57.879 -0.079 RESID 11 (L): CB 41.222 41.222 41.023 0.199 RESID 11 (L): H 8.065 8.065 8.449 -0.384 RESID 12 (V): N 118.323 118.323 120.231 -1.908 RESID 12 (V): HA 3.640 3.640 3.434 0.206 RESID 12 (V): C 176.536 176.536 178.396 -1.860 RESID 12 (V): CA 65.400 65.400 66.981 -1.581 RESID 12 (V): CB 31.135 31.135 30.669 0.466 RESID 12 (V): H 8.051 8.051 8.109 -0.058 RESID 13 (T): N 118.298 118.298 116.668 1.630 RESID 13 (T): HA 4.660 4.660 3.962 0.698 RESID 13 (T): C 173.734 173.734 176.409 -2.675 RESID 13 (T): CA 66.300 66.300 67.134 -0.834 RESID 13 (T): CB 67.775 67.775 68.609 -0.834 RESID 13 (T): H 7.944 7.944 8.061 -0.117 RESID 14 (F): N 121.328 121.328 122.325 -0.997 RESID 14 (F): HA 4.340 4.340 4.147 0.193 RESID 14 (F): C 174.783 174.783 177.199 -2.416 RESID 14 (F): CA 60.500 60.500 61.564 -1.064 RESID 14 (F): CB 38.626 38.626 38.847 -0.221 RESID 14 (F): H 8.567 8.567 8.337 0.230 RESID 15 (G): N 106.871 106.871 105.149 1.722 RESID 15 (G): C 172.858 172.858 176.912 -4.054 RESID 15 (G): CA 46.900 46.900 47.118 -0.218 RESID 15 (G): H 8.475 8.475 8.908 -0.433 RESID 16 (S): N 116.214 116.214 117.236 -1.022 RESID 16 (S): HA 4.280 4.280 4.227 0.053 RESID 16 (S): CA 60.300 60.300 61.216 -0.916 RESID 16 (S): CB 62.879 62.879 63.093 -0.214 RESID 16 (S): H 7.963 7.963 7.862 0.101 RESID 17 (I): N 121.024 121.024 122.402 -1.378 RESID 17 (I): HA 3.946 3.946 3.776 0.170 RESID 17 (I): C 173.935 173.935 178.236 -4.301 RESID 17 (I): CA 63.100 63.100 63.612 -0.512 RESID 17 (I): CB 38.107 38.107 37.566 0.540 RESID 17 (I): H 7.676 7.676 8.015 -0.339 RESID 18 (F): N 117.142 117.142 117.543 -0.401 RESID 18 (F): HA 4.430 4.430 4.042 0.388 RESID 18 (F): C 173.504 173.504 177.025 -3.521 RESID 18 (F): CA 58.500 58.500 60.472 -1.972 RESID 18 (F): CB 38.774 38.774 39.206 -0.432 RESID 18 (F): H 7.703 7.703 8.197 -0.494 RESID 19 (G): N 107.303 107.303 105.846 1.457 RESID 19 (G): C 171.593 171.593 173.264 -1.671 RESID 19 (G): CA 45.600 45.600 45.390 0.210 RESID 19 (G): H 7.722 7.722 7.970 -0.248 RESID 20 (Y): N 119.862 119.862 119.203 0.659 RESID 20 (Y): HA 4.392 4.392 4.679 -0.287 RESID 20 (Y): C 173.174 173.174 175.366 -2.192 RESID 20 (Y): CA 58.500 58.500 56.918 1.582 RESID 20 (Y): CB 38.404 38.404 39.566 -1.162 RESID 20 (Y): H 7.880 7.880 7.928 -0.048 RESID 21 (K): N 122.335 122.335 124.763 -2.428 RESID 21 (K): HA 4.390 4.390 4.294 0.096 RESID 21 (K): C 173.547 173.547 177.032 -3.485 RESID 21 (K): CA 55.800 55.800 59.251 -3.451 RESID 21 (K): CB 32.396 32.396 32.985 -0.589 RESID 21 (K): H 7.934 7.934 8.665 -0.731 RESID 22 (R): N 120.612 120.612 113.702 6.910 RESID 22 (R): C 173.547 173.547 176.079 -2.532 RESID 22 (R): CA 55.834 55.834 56.112 -0.278 RESID 22 (R): CB 30.101 30.101 30.465 -0.364 RESID 22 (R): H 7.905 7.905 8.072 -0.167 RESID 23 (R): N 121.748 121.748 120.755 0.993 RESID 23 (R): HA 4.310 4.310 4.427 -0.117 RESID 23 (R): C 173.863 173.863 176.176 -2.313 RESID 23 (R): CA 55.800 55.800 55.314 0.486 RESID 23 (R): CB 30.245 30.245 31.029 -0.784 RESID 23 (R): H 8.175 8.175 8.099 0.076 RESID 24 (G): N 109.528 109.528 107.243 2.285 RESID 24 (G): C 171.752 171.752 173.954 -2.202 RESID 24 (G): CA 44.900 44.900 44.916 -0.016 RESID 24 (G): H 8.264 8.264 8.443 -0.179 RESID 25 (G): N 108.563 108.563 109.699 -1.136 RESID 25 (G): C 171.701 171.701 174.824 -3.123 RESID 25 (G): CA 44.600 44.600 44.810 -0.210 RESID 25 (G): H 8.208 8.208 8.227 -0.019 RESID 26 (V): N 121.164 121.164 120.882 0.282 RESID 26 (V): HA 4.010 4.010 3.932 0.078 RESID 26 (V): C 175.888 175.888 175.726 0.162 RESID 26 (V): CA 63.900 63.900 65.047 -1.147 RESID 26 (V): CB 30.690 30.690 31.470 -0.779 RESID 26 (V): H 8.485 8.485 8.173 0.312 RESID 27 (P): C 177.660 177.660 175.800 1.860 RESID 27 (P): CA 61.847 61.847 63.716 -1.869 RESID 28 (S): N 116.023 116.023 115.117 0.906 RESID 28 (S): HA 4.280 4.280 4.698 -0.418 RESID 28 (S): CA 61.100 61.100 60.097 1.003 RESID 28 (S): H 7.948 7.948 8.323 -0.375 RESID 29 (L): N 124.029 124.029 122.063 1.966 RESID 29 (L): HA 4.170 4.170 4.029 0.141 RESID 29 (L): C 176.132 176.132 178.340 -2.208 RESID 29 (L): CA 57.500 57.500 58.279 -0.779 RESID 29 (L): CB 42.038 42.038 40.940 1.098 RESID 29 (L): H 8.201 8.201 7.488 0.713 RESID 30 (I): N 117.098 117.098 119.443 -2.345 RESID 30 (I): HA 4.370 4.370 3.647 0.723 RESID 30 (I): C 176.478 176.478 177.681 -1.203 RESID 30 (I): CA 63.079 63.079 64.018 -0.939 RESID 30 (I): CB 36.973 36.973 37.006 -0.033 RESID 30 (I): H 7.662 7.662 8.342 -0.680 RESID 31 (A): N 122.447 122.447 121.434 1.013 RESID 31 (A): HA 4.034 4.034 4.054 -0.020 RESID 31 (A): C 177.067 177.067 179.692 -2.625 RESID 31 (A): CA 55.962 55.962 55.282 0.680 RESID 31 (A): CB 17.856 17.856 18.140 -0.284 RESID 31 (A): H 8.096 8.096 7.320 0.776 RESID 32 (G): N 104.056 104.056 107.571 -3.515 RESID 32 (G): C 174.251 174.251 175.973 -1.722 RESID 32 (G): CA 46.500 46.500 46.936 -0.436 RESID 32 (G): H 8.123 8.123 8.206 -0.083 RESID 33 (L): N 123.250 123.250 123.331 -0.081 RESID 33 (L): HA 3.857 3.857 3.966 -0.109 RESID 33 (L): C 176.033 176.033 178.337 -2.304 RESID 33 (L): CA 56.668 56.668 58.198 -1.530 RESID 33 (L): CB 41.721 41.721 41.846 -0.125 RESID 33 (L): H 7.914 7.914 8.357 -0.443 RESID 34 (F): N 119.757 119.757 118.650 1.107 RESID 34 (F): HA 4.200 4.200 4.015 0.185 RESID 34 (F): C 174.374 174.374 177.540 -3.166 RESID 34 (F): CA 59.876 59.876 61.920 -2.044 RESID 34 (F): CB 38.834 38.834 38.950 -0.117 RESID 34 (F): H 8.287 8.287 8.071 0.216 RESID 35 (V): N 117.791 117.791 118.063 -0.272 RESID 35 (V): HA 3.610 3.610 3.722 -0.112 RESID 35 (V): C 176.205 176.205 178.644 -2.439 RESID 35 (V): CA 64.559 64.559 66.857 -2.298 RESID 35 (V): CB 31.432 31.432 31.024 0.408 RESID 35 (V): H 8.235 8.235 8.415 -0.180 RESID 36 (G): N 108.551 108.551 107.461 1.090 RESID 36 (G): C 173.749 173.749 175.760 -2.011 RESID 36 (G): CA 46.083 46.083 47.124 -1.041 RESID 36 (G): H 8.178 8.178 8.563 -0.385 RESID 37 (C): N 121.173 121.173 122.400 -1.227 RESID 37 (C): HA 4.180 4.180 4.173 0.007 RESID 37 (C): C 173.710 173.710 176.506 -2.796 RESID 37 (C): CA 63.000 63.000 63.468 -0.468 RESID 37 (C): CB 60.283 60.283 27.698 32.585 RESID 37 (C): H 8.253 8.253 8.146 0.107 RESID 38 (L): N 120.283 120.283 120.553 -0.270 RESID 38 (L): HA 4.060 4.060 4.094 -0.034 RESID 38 (L): C 176.679 176.679 178.206 -1.527 RESID 38 (L): CA 56.027 56.027 57.999 -1.972 RESID 38 (L): CB 41.464 41.464 40.809 0.655 RESID 38 (L): H 7.965 7.965 8.284 -0.319 RESID 39 (A): N 122.249 122.249 122.745 -0.496 RESID 39 (A): HA 4.142 4.142 4.009 0.133 RESID 39 (A): C 177.915 177.915 179.326 -1.411 RESID 39 (A): CA 53.717 53.717 55.447 -1.730 RESID 39 (A): CB 17.985 17.985 18.121 -0.136 RESID 39 (A): H 8.066 8.066 8.071 -0.005 RESID 40 (G): N 107.377 107.377 107.047 0.330 RESID 40 (G): C 172.527 172.527 175.967 -3.440 RESID 40 (G): CA 45.450 45.450 46.854 -1.404 RESID 40 (G): H 8.172 8.172 8.295 -0.123 RESID 41 (Y): N 122.409 122.409 122.938 -0.529 RESID 41 (Y): HA 3.799 3.799 4.247 -0.448 RESID 41 (Y): C 174.208 174.208 177.422 -3.214 RESID 41 (Y): CA 59.245 59.245 60.426 -1.181 RESID 41 (Y): CB 37.936 37.936 38.609 -0.673 RESID 41 (Y): H 7.800 7.800 8.448 -0.648 RESID 42 (G): N 106.935 106.935 107.648 -0.713 RESID 42 (G): C 172.642 172.642 175.245 -2.603 RESID 42 (G): CA 46.265 46.265 45.658 0.607 RESID 42 (G): H 8.199 8.199 7.823 0.376 RESID 43 (A): N 123.018 123.018 123.991 -0.973 RESID 43 (A): HA 4.150 4.150 4.055 0.095 RESID 43 (A): C 176.398 176.398 178.624 -2.226 RESID 43 (A): CA 52.883 52.883 53.989 -1.106 RESID 43 (A): CB 18.241 18.241 19.285 -1.044 RESID 43 (A): H 7.758 7.758 7.984 -0.226 RESID 44 (Y): N 119.664 119.664 115.988 3.676 RESID 44 (Y): HA 4.318 4.318 4.066 0.252 RESID 44 (Y): C 174.180 174.180 176.604 -2.424 RESID 44 (Y): CA 58.593 58.593 61.805 -3.212 RESID 44 (Y): CB 38.192 38.192 37.291 0.901 RESID 44 (Y): H 7.920 7.920 8.429 -0.509 RESID 45 (R): N 119.516 119.516 118.682 0.834 RESID 45 (R): HA 3.930 3.930 4.507 -0.577 RESID 45 (R): C 174.423 174.423 175.835 -1.412 RESID 45 (R): CA 56.027 56.027 55.644 0.383 RESID 45 (R): CB 30.173 30.173 31.753 -1.579 RESID 45 (R): H 7.956 7.956 8.588 -0.632 RESID 46 (V): N 116.437 116.437 116.046 0.391 RESID 46 (V): HA 4.060 4.060 3.678 0.382 RESID 46 (V): C 173.806 173.806 174.255 -0.449 RESID 46 (V): CA 62.300 62.300 63.284 -0.984 RESID 46 (V): CB 31.521 31.521 31.518 0.003 RESID 46 (V): H 7.489 7.489 7.323 0.166 RESID 47 (S): N 117.185 117.185 113.290 3.895 RESID 47 (S): HA 4.401 4.401 4.405 -0.004 RESID 47 (S): C 172.074 172.074 174.879 -2.805 RESID 47 (S): CA 58.133 58.133 59.491 -1.358 RESID 47 (S): CB 63.468 63.468 64.375 -0.907 RESID 47 (S): H 7.728 7.728 7.809 -0.081 RESID 48 (N): N 121.049 121.049 118.821 2.228 RESID 48 (N): HA 4.590 4.590 4.387 0.203 RESID 48 (N): CA 53.600 53.600 55.674 -2.074 RESID 48 (N): CB 38.641 38.641 37.406 1.235 RESID 48 (N): H 8.228 8.228 8.790 -0.562 RESID 49 (D): N 120.276 120.276 121.646 -1.370 RESID 49 (D): HA 4.530 4.530 4.468 0.062 RESID 49 (D): CA 54.202 54.202 54.948 -0.746 RESID 49 (D): CB 40.374 40.374 41.275 -0.901 RESID 49 (D): H 8.192 8.192 8.560 -0.368 RESID 50 (K): N 120.660 120.660 115.294 5.366 RESID 50 (K): HA 4.200 4.200 3.823 0.377 RESID 50 (K): C 173.474 173.474 175.802 -2.328 RESID 50 (K): CA 56.300 56.300 58.413 -2.112 RESID 50 (K): CB 32.034 32.034 30.581 1.452 RESID 50 (K): H 8.003 8.003 7.970 0.033 RESID 51 (R): N 121.278 121.278 120.136 1.142 RESID 51 (R): HA 4.200 4.200 4.151 0.049 RESID 51 (R): C 173.303 173.303 175.936 -2.633 RESID 51 (R): CA 56.283 56.283 57.162 -0.879 RESID 51 (R): CB 30.238 30.238 30.642 -0.404 RESID 51 (R): H 8.091 8.091 8.323 -0.232 RESID 52 (D): N 121.185 121.185 119.458 1.727 RESID 52 (D): HA 4.615 4.615 4.698 -0.083 RESID 52 (D): C 173.777 173.777 177.735 -3.958 RESID 52 (D): CA 53.979 53.979 56.278 -2.299 RESID 52 (D): CB 40.245 40.245 41.604 -1.359 RESID 52 (D): H 8.261 8.261 8.511 -0.250 RESID 53 (V): N 121.902 121.902 120.817 1.085 RESID 53 (V): HA 3.950 3.950 3.866 0.084 RESID 53 (V): C 173.279 173.279 177.505 -4.226 RESID 53 (V): CA 63.176 63.176 65.416 -2.240 RESID 53 (V): CB 32.099 32.099 31.317 0.782 RESID 53 (V): H 7.997 7.997 8.136 -0.139 RESID 54 (K): N 123.522 123.522 121.053 2.469 RESID 54 (K): HA 4.260 4.260 4.137 0.123 RESID 54 (K): C 174.481 174.481 178.522 -4.041 RESID 54 (K): CA 56.347 56.347 59.562 -3.215 RESID 54 (K): CB 32.099 32.099 32.207 -0.108 RESID 54 (K): H 8.054 8.054 8.388 -0.334 RESID 55 (V): N 120.647 120.647 119.735 0.912 RESID 55 (V): HA 3.947 3.947 3.819 0.128 RESID 55 (V): C 174.955 174.955 177.832 -2.877 RESID 55 (V): CA 64.600 64.600 64.519 0.081 RESID 55 (V): CB 31.877 31.877 30.886 0.991 RESID 55 (V): H 8.225 8.225 7.581 0.644 RESID 56 (S): N 117.785 117.785 116.380 1.405 RESID 56 (S): HA 4.390 4.390 4.133 0.257 RESID 56 (S): C 172.300 172.300 176.428 -4.128 RESID 56 (S): CA 60.000 60.000 62.233 -2.232 RESID 56 (S): CB 62.879 62.879 63.056 -0.177 RESID 56 (S): H 8.260 8.260 7.713 0.547 RESID 57 (L): N 123.318 123.318 122.395 0.923 RESID 57 (L): HA 4.090 4.090 4.234 -0.144 RESID 57 (L): C 175.932 175.932 178.346 -2.414 RESID 57 (L): CA 57.502 57.502 57.863 -0.361 RESID 57 (L): CB 41.721 41.721 41.034 0.687 RESID 57 (L): H 8.091 8.091 8.156 -0.065 RESID 58 (F): N 118.020 118.020 119.175 -1.155 RESID 58 (F): HA 4.330 4.330 4.023 0.307 RESID 58 (F): C 174.912 174.912 177.801 -2.889 RESID 58 (F): CA 60.600 60.600 61.719 -1.119 RESID 58 (F): CB 38.552 38.552 38.742 -0.190 RESID 58 (F): H 8.066 8.066 8.500 -0.434 RESID 59 (T): N 115.324 115.324 115.968 -0.644 RESID 59 (T): HA 4.310 4.310 4.084 0.226 RESID 59 (T): C 173.380 173.380 176.375 -2.995 RESID 59 (T): CA 66.313 66.313 67.564 -1.251 RESID 59 (T): CB 67.700 67.700 69.021 -1.321 RESID 59 (T): H 8.287 8.287 8.471 -0.184 RESID 60 (A): N 123.621 123.621 124.810 -1.189 RESID 60 (A): HA 4.280 4.280 4.122 0.158 RESID 60 (A): C 176.978 176.978 179.982 -3.004 RESID 60 (A): CA 55.100 55.100 55.227 -0.127 RESID 60 (A): CB 17.728 17.728 18.246 -0.518 RESID 60 (A): H 7.983 7.983 8.159 -0.176 RESID 61 (F): N 118.520 118.520 118.120 0.400 RESID 61 (F): HA 4.260 4.260 4.233 0.027 RESID 61 (F): C 175.369 175.369 177.385 -2.016 RESID 61 (F): CA 60.179 60.179 62.017 -1.838 RESID 61 (F): CB 38.706 38.706 39.311 -0.605 RESID 61 (F): H 8.007 8.007 8.920 -0.913 RESID 62 (F): N 122.314 122.314 120.287 2.027 RESID 62 (F): HA 4.000 4.000 4.108 -0.108 RESID 62 (F): C 174.697 174.697 177.707 -3.010 RESID 62 (F): CA 60.517 60.517 62.499 -1.982 RESID 62 (F): CB 38.770 38.770 38.898 -0.128 RESID 62 (F): H 8.546 8.546 8.212 0.334 RESID 63 (L): N 119.399 119.399 119.652 -0.253 RESID 63 (L): HA 3.870 3.870 3.956 -0.086 RESID 63 (L): C 175.774 175.774 178.652 -2.878 RESID 63 (L): CA 56.925 56.925 58.452 -1.526 RESID 63 (L): CB 41.207 41.207 41.584 -0.377 RESID 63 (L): H 8.396 8.396 8.848 -0.452 RESID 64 (A): N 120.221 120.221 121.021 -0.800 RESID 64 (A): HA 3.960 3.960 3.912 0.048 RESID 64 (A): C 177.267 177.267 179.599 -2.332 RESID 64 (A): CA 54.600 54.600 55.480 -0.880 RESID 64 (A): CB 17.784 17.784 17.905 -0.121 RESID 64 (A): H 8.025 8.025 8.059 -0.034 RESID 65 (T): N 113.648 113.648 113.072 0.576 RESID 65 (T): HA 3.980 3.980 3.949 0.031 RESID 65 (T): CA 66.291 66.291 64.941 1.350 RESID 65 (T): CB 67.914 67.914 68.565 -0.651 RESID 65 (T): H 7.717 7.717 7.677 0.040 RESID 66 (I): N 120.291 120.291 120.567 -0.276 RESID 66 (I): HA 3.740 3.740 3.726 0.014 RESID 66 (I): C 174.951 174.951 177.380 -2.429 RESID 66 (I): CA 64.880 64.880 63.676 1.204 RESID 66 (I): CB 37.166 37.166 38.311 -1.145 RESID 66 (I): H 7.738 7.738 7.946 -0.208 RESID 67 (M): N 117.618 117.618 117.762 -0.144 RESID 67 (M): HA 4.220 4.220 4.257 -0.037 RESID 67 (M): C 175.142 175.142 177.120 -1.978 RESID 67 (M): CA 56.723 56.723 57.998 -1.275 RESID 67 (M): CB 31.951 31.951 33.456 -1.505 RESID 67 (M): H 7.823 7.823 8.316 -0.493 RESID 68 (G): N 107.110 107.110 103.589 3.521 RESID 68 (G): C 172.260 172.260 174.338 -2.078 RESID 68 (G): CA 45.800 45.800 44.807 0.993 RESID 68 (G): H 7.937 7.937 8.055 -0.118 RESID 69 (V): N 120.431 120.431 120.246 0.185 RESID 69 (V): HA 4.220 4.220 3.764 0.456 RESID 69 (V): CA 63.900 63.900 64.984 -1.084 RESID 69 (V): CB 31.506 31.506 31.970 -0.464 RESID 69 (V): H 7.697 7.697 7.317 0.380 RESID 70 (R): N 121.420 121.420 118.269 3.151 RESID 70 (R): HA 3.810 3.810 4.092 -0.282 RESID 70 (R): CA 56.400 56.400 58.068 -1.668 RESID 70 (R): CB 30.097 30.097 30.615 -0.518 RESID 70 (R): H 7.889 7.889 7.874 0.015 RESID 71 (F): N 119.949 119.949 120.192 -0.243 RESID 71 (F): HA 4.510 4.510 4.416 0.094 RESID 71 (F): CA 58.600 58.600 58.857 -0.257 RESID 71 (F): CB 39.145 39.145 38.906 0.239 RESID 71 (F): H 8.101 8.101 8.216 -0.115 RESID 72 (K): N 122.193 122.193 125.160 -2.967 RESID 72 (K): CA 56.800 56.800 55.827 0.973 RESID 72 (K): CB 32.322 32.322 35.083 -2.761 RESID 72 (K): H 8.090 8.090 7.896 0.194 RESID 73 (R): N 119.650 119.650 121.985 -2.335 RESID 73 (R): CA 56.089 56.089 55.502 0.587 RESID 73 (R): CB 30.171 30.171 30.050 0.121 RESID 73 (R): H 8.052 8.052 8.528 -0.476 RESID 74 (S): N 115.734 115.734 117.288 -1.554 RESID 74 (S): CA 58.355 58.355 58.484 -0.129 RESID 74 (S): CB 63.404 63.404 63.181 0.223 RESID 74 (S): H 7.912 7.912 8.646 -0.734 RESID 75 (K): N 122.370 122.370 124.440 -2.070 RESID 75 (K): CA 56.135 56.135 57.004 -0.869 RESID 75 (K): CB 32.175 32.175 33.560 -1.385 RESID 75 (K): H 8.067 8.067 8.197 -0.130 RESID 77 (I): N 119.592 119.592 117.144 2.448 RESID 77 (I): HA 3.810 3.810 4.087 -0.277 RESID 77 (I): CA 64.900 64.900 62.707 2.193 RESID 77 (I): CB 39.145 39.145 38.688 0.457 RESID 77 (I): H 7.837 7.837 7.725 0.112 RESID 78 (M): N 121.645 121.645 117.375 4.270 RESID 78 (M): CA 52.982 52.982 59.100 -6.118 RESID 78 (M): CB 32.173 32.173 31.718 0.455 RESID 78 (M): H 7.950 7.950 7.957 -0.007 RESID 79 (P): HA 4.140 4.140 4.392 -0.252 RESID 79 (P): C 173.921 173.921 177.018 -3.097 RESID 79 (P): CA 62.800 62.800 63.336 -0.536 RESID 79 (P): CB 31.136 31.136 31.935 -0.799 RESID 80 (A): N 124.431 124.431 118.881 5.550 RESID 80 (A): HA 4.400 4.400 4.077 0.323 RESID 80 (A): C 176.234 176.234 179.607 -3.373 RESID 80 (A): CA 53.300 53.300 54.422 -1.122 RESID 80 (A): CB 18.498 18.498 17.280 1.218 RESID 80 (A): H 8.320 8.320 8.579 -0.259 RESID 81 (G): N 106.834 106.834 107.094 -0.260 RESID 81 (G): C 172.398 172.398 176.043 -3.645 RESID 81 (G): CA 45.600 45.600 47.036 -1.436 RESID 81 (G): H 8.458 8.458 8.158 0.300 RESID 82 (L): N 121.043 121.043 120.876 0.167 RESID 82 (L): HA 4.200 4.200 4.093 0.106 RESID 82 (L): C 174.783 174.783 178.697 -3.914 RESID 82 (L): CA 56.300 56.300 58.220 -1.920 RESID 82 (L): CB 42.106 42.106 41.059 1.047 RESID 82 (L): H 7.687 7.687 7.959 -0.272 RESID 83 (V): N 114.737 114.737 116.827 -2.090 RESID 83 (V): HA 3.980 3.980 3.698 0.282 RESID 83 (V): C 173.634 173.634 177.969 -4.335 RESID 83 (V): CA 62.400 62.400 64.986 -2.586 RESID 83 (V): CB 31.585 31.585 29.990 1.595 RESID 83 (V): H 7.602 7.602 7.965 -0.363 RESID 84 (A): N 124.320 124.320 121.619 2.701 RESID 84 (A): HA 4.150 4.150 4.095 0.055 RESID 84 (A): C 175.746 175.746 179.805 -4.059 RESID 84 (A): CA 53.300 53.300 55.362 -2.062 RESID 84 (A): CB 18.241 18.241 17.980 0.261 RESID 84 (A): H 7.891 7.891 8.431 -0.540 RESID 85 (G): N 106.807 106.807 107.595 -0.788 RESID 85 (G): C 171.752 171.752 175.993 -4.241 RESID 85 (G): CA 45.249 45.249 46.609 -1.360 RESID 85 (G): H 8.204 8.204 8.165 0.039 RESID 86 (L): N 121.266 121.266 122.273 -1.007 RESID 86 (L): HA 4.380 4.380 4.187 0.193 RESID 86 (L): C 173.702 173.702 179.626 -5.924 RESID 86 (L): CA 55.000 55.000 57.596 -2.596 RESID 86 (L): CB 42.298 42.298 41.322 0.976 RESID 86 (L): H 7.718 7.718 8.045 -0.327 RESID 87 (S): N 115.658 115.658 115.888 -0.230 RESID 87 (S): HA 4.370 4.370 4.187 0.183 RESID 87 (S): C 172.479 172.479 176.748 -4.269 RESID 87 (S): CA 57.200 57.200 61.693 -4.493 RESID 87 (S): CB 64.174 64.174 62.733 1.441 RESID 87 (S): H 7.659 7.659 8.294 -0.635 RESID 88 (L): N 123.720 123.720 122.573 1.147 RESID 88 (L): HA 4.600 4.600 4.020 0.580 RESID 88 (L): C 175.932 175.932 178.675 -2.743 RESID 88 (L): CA 57.600 57.600 57.677 -0.077 RESID 88 (L): CB 41.400 41.400 41.980 -0.580 RESID 88 (L): H 8.733 8.733 8.035 0.698 RESID 89 (M): N 116.684 116.684 119.894 -3.210 RESID 89 (M): HA 4.280 4.280 4.119 0.161 RESID 89 (M): C 175.789 175.789 178.055 -2.266 RESID 89 (M): CA 56.915 56.915 58.837 -1.921 RESID 89 (M): CB 31.007 31.007 32.672 -1.665 RESID 89 (M): H 8.342 8.342 8.139 0.203 RESID 90 (M): N 119.182 119.182 117.955 1.227 RESID 90 (M): HA 4.110 4.110 4.101 0.009 RESID 90 (M): C 175.588 175.588 178.803 -3.215 RESID 90 (M): CA 57.951 57.951 58.898 -0.947 RESID 90 (M): CB 32.226 32.226 31.957 0.269 RESID 90 (M): H 7.720 7.720 8.175 -0.455 RESID 91 (I): N 119.077 119.077 120.599 -1.522 RESID 91 (I): HA 4.110 4.110 3.789 0.321 RESID 91 (I): C 174.634 174.634 177.753 -3.119 RESID 91 (I): CA 64.100 64.100 64.963 -0.863 RESID 91 (I): CB 37.143 37.143 38.028 -0.885 RESID 91 (I): H 7.662 7.662 8.299 -0.637 RESID 92 (L): N 119.646 119.646 121.065 -1.419 RESID 92 (L): HA 4.530 4.530 3.931 0.599 RESID 92 (L): C 175.430 175.430 178.674 -3.244 RESID 92 (L): CA 57.800 57.800 58.149 -0.349 RESID 92 (L): CB 40.758 40.758 41.734 -0.976 RESID 92 (L): H 8.142 8.142 7.833 0.309 RESID 93 (R): N 116.394 116.394 118.964 -2.570 RESID 93 (R): HA 4.140 4.140 4.192 -0.052 RESID 93 (R): C 175.961 175.961 178.759 -2.798 RESID 93 (R): CA 59.100 59.100 58.296 0.804 RESID 93 (R): CB 29.404 29.404 30.056 -0.652 RESID 93 (R): H 7.893 7.893 8.149 -0.256 RESID 94 (L): N 119.114 119.114 121.039 -1.925 RESID 94 (L): HA 4.110 4.110 4.115 -0.005 RESID 94 (L): C 175.889 175.889 178.330 -2.441 RESID 94 (L): CA 57.300 57.300 57.853 -0.553 RESID 94 (L): CB 41.296 41.296 41.973 -0.677 RESID 94 (L): H 7.622 7.622 7.875 -0.253 RESID 95 (V): N 117.704 117.704 119.707 -2.003 RESID 95 (V): HA 3.530 3.530 3.764 -0.234 RESID 95 (V): C 175.042 175.042 177.454 -2.412 RESID 95 (V): CA 66.419 66.419 64.980 1.439 RESID 95 (V): CB 31.357 31.357 31.829 -0.472 RESID 95 (V): H 8.026 8.026 8.105 -0.079 RESID 96 (L): N 117.185 117.185 118.400 -1.215 RESID 96 (L): HA 3.980 3.980 4.148 -0.168 RESID 96 (L): C 176.579 176.579 177.826 -1.247 RESID 96 (L): CA 56.800 56.800 56.748 0.052 RESID 96 (L): CB 40.951 40.951 42.457 -1.506 RESID 96 (L): H 7.893 7.893 7.531 0.362 RESID 97 (L): N 118.471 118.471 118.376 0.095 RESID 97 (L): HA 4.180 4.180 3.964 0.216 RESID 97 (L): C 175.802 175.802 176.009 -0.207 RESID 97 (L): CA 56.300 56.300 55.126 1.174 RESID 97 (L): CB 41.592 41.592 40.473 1.119 RESID 97 (L): H 7.545 7.545 8.104 -0.559 RESID 98 (L): N 118.162 118.162 113.838 4.324 RESID 98 (L): HA 4.230 4.230 3.873 0.357 RESID 98 (L): C 174.174 174.174 177.445 -3.271 RESID 98 (L): CA 56.283 56.283 55.887 0.396 RESID 98 (L): CB 42.362 42.362 39.766 2.596 RESID 98 (L): H 7.688 7.688 8.221 -0.533 N HA C CA CB H RESID 3 (L): -1.664 ----- -2.340 2.084 -0.920 0.350 RESID 4 (I): 0.113 -0.133 -2.500 0.978 -0.792 0.100 RESID 5 (G): 1.162 ----- -1.365 0.538 ----- -0.179 RESID 6 (F): -0.968 0.261 -1.929 -2.107 0.265 0.159 RESID 7 (G): 1.482 ----- -3.716 -0.323 ----- 0.060 RESID 8 (Y): -2.029 0.034 -3.613 0.993 -0.348 0.530 RESID 9 (A): -0.092 0.142 -1.173 0.249 -0.336 -0.830 RESID 10 (A): -0.930 0.025 -3.224 -0.315 -0.699 0.039 RESID 11 (L): 2.085 -0.004 -2.112 -0.079 0.199 -0.384 RESID 12 (V): -1.908 0.206 -1.860 -1.581 0.466 -0.058 RESID 13 (T): 1.630 0.698 -2.675 -0.834 -0.834 -0.117 RESID 14 (F): -0.997 0.193 -2.416 -1.064 -0.221 0.230 RESID 15 (G): 1.722 ----- -4.054 -0.218 ----- -0.433 RESID 16 (S): -1.022 0.053 ----- -0.916 -0.214 0.101 RESID 17 (I): -1.378 0.170 -4.301 -0.512 0.540 -0.339 RESID 18 (F): -0.401 0.388 -3.521 -1.972 -0.432 -0.494 RESID 19 (G): 1.457 ----- -1.671 0.210 ----- -0.248 RESID 20 (Y): 0.659 -0.287 -2.192 1.582 -1.162 -0.048 RESID 21 (K): -2.428 0.096 -3.485 -3.451 -0.589 -0.731 RESID 22 (R): 6.910 ----- -2.532 -0.278 -0.364 -0.167 RESID 23 (R): 0.993 -0.117 -2.313 0.486 -0.784 0.076 RESID 24 (G): 2.285 ----- -2.202 -0.016 ----- -0.179 RESID 25 (G): -1.136 ----- -3.123 -0.210 ----- -0.019 RESID 26 (V): 0.282 0.078 0.162 -1.147 -0.779 0.312 RESID 27 (P): ----- ----- 1.860 -1.869 ----- ----- RESID 28 (S): 0.906 -0.418 ----- 1.003 ----- -0.375 RESID 29 (L): 1.966 0.141 -2.208 -0.779 1.098 0.713 RESID 30 (I): -2.345 0.723 -1.203 -0.939 -0.033 -0.680 RESID 31 (A): 1.013 -0.020 -2.625 0.680 -0.284 0.776 RESID 32 (G): -3.515 ----- -1.722 -0.436 ----- -0.083 RESID 33 (L): -0.081 -0.109 -2.304 -1.530 -0.125 -0.443 RESID 34 (F): 1.107 0.185 -3.166 -2.044 -0.117 0.216 RESID 35 (V): -0.272 -0.112 -2.439 -2.298 0.408 -0.180 RESID 36 (G): 1.090 ----- -2.011 -1.041 ----- -0.385 RESID 37 (C): -1.227 0.007 -2.796 -0.468 32.585 0.107 RESID 38 (L): -0.270 -0.034 -1.527 -1.972 0.655 -0.319 RESID 39 (A): -0.496 0.133 -1.411 -1.730 -0.136 -0.005 RESID 40 (G): 0.330 ----- -3.440 -1.404 ----- -0.123 RESID 41 (Y): -0.529 -0.448 -3.214 -1.181 -0.673 -0.648 RESID 42 (G): -0.713 ----- -2.603 0.607 ----- 0.376 RESID 43 (A): -0.973 0.095 -2.226 -1.106 -1.044 -0.226 RESID 44 (Y): 3.676 0.252 -2.424 -3.212 0.901 -0.509 RESID 45 (R): 0.834 -0.577 -1.412 0.383 -1.579 -0.632 RESID 46 (V): 0.391 0.382 -0.449 -0.984 0.003 0.166 RESID 47 (S): 3.895 -0.004 -2.805 -1.358 -0.907 -0.081 RESID 48 (N): 2.228 0.203 ----- -2.074 1.235 -0.562 RESID 49 (D): -1.370 0.062 ----- -0.746 -0.901 -0.368 RESID 50 (K): 5.366 0.377 -2.328 -2.112 1.452 0.033 RESID 51 (R): 1.142 0.049 -2.633 -0.879 -0.404 -0.232 RESID 52 (D): 1.727 -0.083 -3.958 -2.299 -1.359 -0.250 RESID 53 (V): 1.085 0.084 -4.226 -2.240 0.782 -0.139 RESID 54 (K): 2.469 0.123 -4.041 -3.215 -0.108 -0.334 RESID 55 (V): 0.912 0.128 -2.877 0.081 0.991 0.644 RESID 56 (S): 1.405 0.257 -4.128 -2.232 -0.177 0.547 RESID 57 (L): 0.923 -0.144 -2.414 -0.361 0.687 -0.065 RESID 58 (F): -1.155 0.307 -2.889 -1.119 -0.190 -0.434 RESID 59 (T): -0.644 0.226 -2.995 -1.251 -1.321 -0.184 RESID 60 (A): -1.189 0.158 -3.004 -0.127 -0.518 -0.176 RESID 61 (F): 0.400 0.027 -2.016 -1.838 -0.605 -0.913 RESID 62 (F): 2.027 -0.108 -3.010 -1.982 -0.128 0.334 RESID 63 (L): -0.253 -0.086 -2.878 -1.526 -0.377 -0.452 RESID 64 (A): -0.800 0.048 -2.332 -0.880 -0.121 -0.034 RESID 65 (T): 0.576 0.031 ----- 1.350 -0.651 0.040 RESID 66 (I): -0.276 0.014 -2.429 1.204 -1.145 -0.208 RESID 67 (M): -0.144 -0.037 -1.978 -1.275 -1.505 -0.493 RESID 68 (G): 3.521 ----- -2.078 0.993 ----- -0.118 RESID 69 (V): 0.185 0.456 ----- -1.084 -0.464 0.380 RESID 70 (R): 3.151 -0.282 ----- -1.668 -0.518 0.015 RESID 71 (F): -0.243 0.094 ----- -0.257 0.239 -0.115 RESID 72 (K): -2.967 ----- ----- 0.973 -2.761 0.194 RESID 73 (R): -2.335 ----- ----- 0.587 0.121 -0.476 RESID 74 (S): -1.554 ----- ----- -0.129 0.223 -0.734 RESID 75 (K): -2.070 ----- ----- -0.869 -1.385 -0.130 RESID 77 (I): 2.448 -0.277 ----- 2.193 0.457 0.112 RESID 78 (M): 4.270 ----- ----- -6.118 0.455 -0.007 RESID 79 (P): ----- -0.252 -3.097 -0.536 -0.799 ----- RESID 80 (A): 5.550 0.323 -3.373 -1.122 1.218 -0.259 RESID 81 (G): -0.260 ----- -3.645 -1.436 ----- 0.300 RESID 82 (L): 0.167 0.106 -3.914 -1.920 1.047 -0.272 RESID 83 (V): -2.090 0.282 -4.335 -2.586 1.595 -0.363 RESID 84 (A): 2.701 0.055 -4.059 -2.062 0.261 -0.540 RESID 85 (G): -0.788 ----- -4.241 -1.360 ----- 0.039 RESID 86 (L): -1.007 0.193 -5.924 -2.596 0.976 -0.327 RESID 87 (S): -0.230 0.183 -4.269 -4.493 1.441 -0.635 RESID 88 (L): 1.147 0.580 -2.743 -0.077 -0.580 0.698 RESID 89 (M): -3.210 0.161 -2.266 -1.921 -1.665 0.203 RESID 90 (M): 1.227 0.009 -3.215 -0.947 0.269 -0.455 RESID 91 (I): -1.522 0.321 -3.119 -0.863 -0.885 -0.637 RESID 92 (L): -1.419 0.599 -3.244 -0.349 -0.976 0.309 RESID 93 (R): -2.570 -0.052 -2.798 0.804 -0.652 -0.256 RESID 94 (L): -1.925 -0.005 -2.441 -0.553 -0.677 -0.253 RESID 95 (V): -2.003 -0.234 -2.412 1.439 -0.472 -0.079 RESID 96 (L): -1.215 -0.168 -1.247 0.052 -1.506 0.362 RESID 97 (L): 0.095 0.216 -0.207 1.174 1.119 -0.559 RESID 98 (L): 4.324 0.357 -3.271 0.396 2.596 -0.533 DATA CS_STAT_INFO N RMS: 2.001 ppm Count: 94 Average Difference: -0.278 +/- 1.992 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 100 Average Difference: -0.093 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 2.874 ppm Count: 81 Average Difference: 2.646 +/- 1.130 ppm DATA CS_STAT_INFO CA RMS: 1.597 ppm Count: 96 Average Difference: 0.789 +/- 1.396 ppm DATA CS_STAT_INFO CB RMS: 3.747 ppm Count: 81 Average Difference: -0.184 +/- 3.766 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 94 Average Difference: 0.132 +/- 0.362 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 122.065 -1.529 RESID 2 (D): CA 55.918 55.918 53.635 2.283 RESID 2 (D): CB 37.959 37.959 43.357 -5.398 RESID 2 (D): H 7.863 7.863 8.204 -0.341 RESID 3 (L): N 121.414 121.414 122.347 -0.933 RESID 3 (L): C 176.162 176.162 178.835 -2.673 RESID 3 (L): CA 57.600 57.600 56.851 0.749 RESID 3 (L): CB 41.657 41.657 42.334 -0.677 RESID 3 (L): H 8.285 8.285 8.568 -0.283 RESID 4 (I): N 118.854 118.854 117.243 1.611 RESID 4 (I): HA 3.740 3.740 3.800 -0.060 RESID 4 (I): C 175.228 175.228 178.130 -2.902 RESID 4 (I): CA 64.500 64.500 63.431 1.069 RESID 4 (I): CB 37.102 37.102 38.280 -1.178 RESID 4 (I): H 8.031 8.031 8.072 -0.041 RESID 5 (G): N 107.478 107.478 105.939 1.539 RESID 5 (G): C 174.424 174.424 175.744 -1.320 RESID 5 (G): CA 47.059 47.059 46.548 0.511 RESID 5 (G): H 8.148 8.148 8.418 -0.270 RESID 6 (F): N 122.774 122.774 123.719 -0.945 RESID 6 (F): HA 4.480 4.480 4.350 0.130 RESID 6 (F): C 175.113 175.113 176.953 -1.840 RESID 6 (F): CA 60.017 60.017 61.596 -1.579 RESID 6 (F): CB 38.774 38.774 38.395 0.379 RESID 6 (F): H 8.194 8.194 7.900 0.294 RESID 7 (G): N 107.938 107.938 106.680 1.258 RESID 7 (G): C 171.838 171.838 175.748 -3.910 RESID 7 (G): CA 47.100 47.100 47.653 -0.553 RESID 7 (G): H 8.697 8.697 8.734 -0.037 RESID 8 (Y): N 121.785 121.785 123.459 -1.674 RESID 8 (Y): HA 4.150 4.150 4.148 0.002 RESID 8 (Y): C 174.180 174.180 177.674 -3.494 RESID 8 (Y): CA 61.300 61.300 61.294 0.006 RESID 8 (Y): CB 37.959 37.959 38.406 -0.447 RESID 8 (Y): H 8.710 8.710 8.258 0.452 RESID 9 (A): N 120.233 120.233 120.892 -0.659 RESID 9 (A): HA 3.950 3.950 3.988 -0.038 RESID 9 (A): C 178.059 178.059 178.924 -0.865 RESID 9 (A): CA 54.872 54.872 54.595 0.277 RESID 9 (A): CB 17.562 17.562 18.206 -0.644 RESID 9 (A): H 7.843 7.843 8.276 -0.433 RESID 10 (A): N 121.797 121.797 122.910 -1.113 RESID 10 (A): HA 3.950 3.950 3.966 -0.016 RESID 10 (A): C 176.191 176.191 179.517 -3.326 RESID 10 (A): CA 54.600 54.600 54.995 -0.395 RESID 10 (A): CB 17.562 17.562 18.360 -0.798 RESID 10 (A): H 8.212 8.212 8.403 -0.191 RESID 11 (L): N 119.442 119.442 117.431 2.011 RESID 11 (L): HA 3.937 3.937 4.123 -0.186 RESID 11 (L): C 176.694 176.694 178.825 -2.131 RESID 11 (L): CA 57.800 57.800 58.026 -0.226 RESID 11 (L): CB 41.222 41.222 41.112 0.110 RESID 11 (L): H 8.065 8.065 8.457 -0.392 RESID 12 (V): N 118.323 118.323 120.414 -2.091 RESID 12 (V): HA 3.640 3.640 3.503 0.137 RESID 12 (V): C 176.536 176.536 178.507 -1.971 RESID 12 (V): CA 65.400 65.400 67.028 -1.629 RESID 12 (V): CB 31.135 31.135 30.857 0.278 RESID 12 (V): H 8.051 8.051 8.207 -0.156 RESID 13 (T): N 118.298 118.298 116.381 1.917 RESID 13 (T): HA 4.660 4.660 4.033 0.627 RESID 13 (T): C 173.734 173.734 176.548 -2.814 RESID 13 (T): CA 66.300 66.300 66.820 -0.520 RESID 13 (T): CB 67.775 67.775 68.483 -0.707 RESID 13 (T): H 7.944 7.944 8.200 -0.256 RESID 14 (F): N 121.328 121.328 122.664 -1.336 RESID 14 (F): HA 4.340 4.340 4.289 0.051 RESID 14 (F): C 174.783 174.783 177.547 -2.764 RESID 14 (F): CA 60.500 60.500 61.090 -0.590 RESID 14 (F): CB 38.626 38.626 38.808 -0.182 RESID 14 (F): H 8.567 8.567 8.438 0.129 RESID 15 (G): N 106.871 106.871 105.798 1.073 RESID 15 (G): C 172.858 172.858 176.669 -3.811 RESID 15 (G): CA 46.900 46.900 47.481 -0.581 RESID 15 (G): H 8.475 8.475 9.058 -0.583 RESID 16 (S): N 116.214 116.214 118.092 -1.878 RESID 16 (S): HA 4.280 4.280 4.280 -0.000 RESID 16 (S): CA 60.300 60.300 61.668 -1.368 RESID 16 (S): CB 62.879 62.879 63.358 -0.479 RESID 16 (S): H 7.963 7.963 8.034 -0.071 RESID 17 (I): N 121.024 121.024 121.985 -0.961 RESID 17 (I): HA 3.946 3.946 3.714 0.232 RESID 17 (I): C 173.935 173.935 178.094 -4.159 RESID 17 (I): CA 63.100 63.100 64.578 -1.478 RESID 17 (I): CB 38.107 38.107 38.164 -0.057 RESID 17 (I): H 7.676 7.676 8.104 -0.428 RESID 18 (F): N 117.142 117.142 118.331 -1.189 RESID 18 (F): HA 4.430 4.430 4.103 0.327 RESID 18 (F): C 173.504 173.504 176.690 -3.186 RESID 18 (F): CA 58.500 58.500 60.565 -2.065 RESID 18 (F): CB 38.774 38.774 39.560 -0.786 RESID 18 (F): H 7.703 7.703 8.383 -0.680 RESID 19 (G): N 107.303 107.303 105.855 1.448 RESID 19 (G): C 171.593 171.593 173.706 -2.113 RESID 19 (G): CA 45.600 45.600 45.099 0.501 RESID 19 (G): H 7.722 7.722 8.140 -0.418 RESID 20 (Y): N 119.862 119.862 120.258 -0.396 RESID 20 (Y): HA 4.392 4.392 4.116 0.276 RESID 20 (Y): C 173.174 173.174 175.357 -2.183 RESID 20 (Y): CA 58.500 58.500 58.035 0.465 RESID 20 (Y): CB 38.404 38.404 37.522 0.882 RESID 20 (Y): H 7.880 7.880 8.149 -0.269 RESID 21 (K): N 122.335 122.335 123.735 -1.400 RESID 21 (K): HA 4.390 4.390 4.110 0.280 RESID 21 (K): C 173.547 173.547 176.356 -2.809 RESID 21 (K): CA 55.800 55.800 57.527 -1.727 RESID 21 (K): CB 32.396 32.396 32.379 0.017 RESID 21 (K): H 7.934 7.934 8.460 -0.526 RESID 22 (R): N 120.612 120.612 123.297 -2.685 RESID 22 (R): C 173.547 173.547 175.614 -2.067 RESID 22 (R): CA 55.834 55.834 55.585 0.249 RESID 22 (R): CB 30.101 30.101 31.857 -1.756 RESID 22 (R): H 7.905 7.905 8.557 -0.652 RESID 23 (R): N 121.748 121.748 122.326 -0.578 RESID 23 (R): HA 4.310 4.310 4.403 -0.093 RESID 23 (R): C 173.863 173.863 176.368 -2.505 RESID 23 (R): CA 55.800 55.800 56.152 -0.352 RESID 23 (R): CB 30.245 30.245 30.827 -0.582 RESID 23 (R): H 8.175 8.175 8.594 -0.419 RESID 24 (G): N 109.528 109.528 108.454 1.074 RESID 24 (G): C 171.752 171.752 173.597 -1.845 RESID 24 (G): CA 44.900 44.900 44.999 -0.099 RESID 24 (G): H 8.264 8.264 8.242 0.022 RESID 25 (G): N 108.563 108.563 107.803 0.760 RESID 25 (G): C 171.701 171.701 174.263 -2.562 RESID 25 (G): CA 44.600 44.600 44.309 0.291 RESID 25 (G): H 8.208 8.208 7.660 0.548 RESID 26 (V): N 121.164 121.164 124.242 -3.078 RESID 26 (V): HA 4.010 4.010 3.970 0.040 RESID 26 (V): C 175.888 175.888 175.253 0.635 RESID 26 (V): CA 63.900 63.900 65.768 -1.868 RESID 26 (V): CB 30.690 30.690 31.484 -0.794 RESID 26 (V): H 8.485 8.485 8.393 0.092 RESID 27 (P): C 177.660 177.660 178.036 -0.376 RESID 27 (P): CA 61.847 61.847 64.721 -2.874 RESID 28 (S): N 116.023 116.023 116.459 -0.436 RESID 28 (S): HA 4.280 4.280 4.398 -0.118 RESID 28 (S): CA 61.100 61.100 61.070 0.030 RESID 28 (S): H 7.948 7.948 7.864 0.084 RESID 29 (L): N 124.029 124.029 121.239 2.790 RESID 29 (L): HA 4.170 4.170 3.948 0.222 RESID 29 (L): C 176.132 176.132 178.690 -2.558 RESID 29 (L): CA 57.500 57.500 58.240 -0.740 RESID 29 (L): CB 42.038 42.038 40.782 1.256 RESID 29 (L): H 8.201 8.201 7.277 0.924 RESID 30 (I): N 117.098 117.098 119.463 -2.365 RESID 30 (I): HA 4.370 4.370 3.651 0.719 RESID 30 (I): C 176.478 176.478 177.309 -0.831 RESID 30 (I): CA 63.079 63.079 63.474 -0.395 RESID 30 (I): CB 36.973 36.973 37.220 -0.247 RESID 30 (I): H 7.662 7.662 7.575 0.087 RESID 31 (A): N 122.447 122.447 121.564 0.883 RESID 31 (A): HA 4.034 4.034 3.973 0.061 RESID 31 (A): C 177.067 177.067 179.769 -2.702 RESID 31 (A): CA 55.962 55.962 55.584 0.378 RESID 31 (A): CB 17.856 17.856 17.699 0.157 RESID 31 (A): H 8.096 8.096 8.108 -0.012 RESID 32 (G): N 104.056 104.056 107.550 -3.494 RESID 32 (G): C 174.251 174.251 175.943 -1.692 RESID 32 (G): CA 46.500 46.500 46.951 -0.451 RESID 32 (G): H 8.123 8.123 8.059 0.064 RESID 33 (L): N 123.250 123.250 123.144 0.106 RESID 33 (L): HA 3.857 3.857 3.975 -0.118 RESID 33 (L): C 176.033 176.033 178.515 -2.482 RESID 33 (L): CA 56.668 56.668 58.033 -1.365 RESID 33 (L): CB 41.721 41.721 41.989 -0.268 RESID 33 (L): H 7.914 7.914 8.198 -0.284 RESID 34 (F): N 119.757 119.757 119.118 0.639 RESID 34 (F): HA 4.200 4.200 4.055 0.145 RESID 34 (F): C 174.374 174.374 177.477 -3.103 RESID 34 (F): CA 59.876 59.876 62.106 -2.231 RESID 34 (F): CB 38.834 38.834 38.705 0.129 RESID 34 (F): H 8.287 8.287 8.396 -0.109 RESID 35 (V): N 117.791 117.791 118.841 -1.050 RESID 35 (V): HA 3.610 3.610 3.612 -0.002 RESID 35 (V): C 176.205 176.205 178.671 -2.466 RESID 35 (V): CA 64.559 64.559 66.437 -1.878 RESID 35 (V): CB 31.432 31.432 31.217 0.215 RESID 35 (V): H 8.235 8.235 8.456 -0.221 RESID 36 (G): N 108.551 108.551 106.471 2.080 RESID 36 (G): C 173.749 173.749 175.720 -1.971 RESID 36 (G): CA 46.083 46.083 47.138 -1.055 RESID 36 (G): H 8.178 8.178 8.248 -0.070 RESID 37 (C): N 121.173 121.173 122.195 -1.022 RESID 37 (C): HA 4.180 4.180 4.037 0.143 RESID 37 (C): C 173.710 173.710 176.448 -2.738 RESID 37 (C): CA 63.000 63.000 63.738 -0.738 RESID 37 (C): CB 60.283 60.283 27.756 32.527 RESID 37 (C): H 8.253 8.253 8.007 0.246 RESID 38 (L): N 120.283 120.283 119.591 0.692 RESID 38 (L): HA 4.060 4.060 4.053 0.007 RESID 38 (L): C 176.679 176.679 177.960 -1.281 RESID 38 (L): CA 56.027 56.027 58.041 -2.014 RESID 38 (L): CB 41.464 41.464 41.031 0.434 RESID 38 (L): H 7.965 7.965 8.187 -0.222 RESID 39 (A): N 122.249 122.249 121.869 0.380 RESID 39 (A): HA 4.142 4.142 3.932 0.210 RESID 39 (A): C 177.915 177.915 179.550 -1.635 RESID 39 (A): CA 53.717 53.717 55.225 -1.508 RESID 39 (A): CB 17.985 17.985 18.076 -0.091 RESID 39 (A): H 8.066 8.066 7.852 0.214 RESID 40 (G): N 107.377 107.377 107.256 0.121 RESID 40 (G): C 172.527 172.527 175.497 -2.970 RESID 40 (G): CA 45.450 45.450 46.521 -1.071 RESID 40 (G): H 8.172 8.172 8.163 0.009 RESID 41 (Y): N 122.409 122.409 123.624 -1.215 RESID 41 (Y): HA 3.799 3.799 4.096 -0.297 RESID 41 (Y): C 174.208 174.208 177.079 -2.871 RESID 41 (Y): CA 59.245 59.245 60.964 -1.719 RESID 41 (Y): CB 37.936 37.936 38.433 -0.497 RESID 41 (Y): H 7.800 7.800 8.420 -0.620 RESID 42 (G): N 106.935 106.935 105.067 1.868 RESID 42 (G): C 172.642 172.642 175.317 -2.675 RESID 42 (G): CA 46.265 46.265 45.562 0.703 RESID 42 (G): H 8.199 8.199 7.958 0.241 RESID 43 (A): N 123.018 123.018 125.850 -2.832 RESID 43 (A): HA 4.150 4.150 3.958 0.192 RESID 43 (A): C 176.398 176.398 179.217 -2.819 RESID 43 (A): CA 52.883 52.883 54.672 -1.789 RESID 43 (A): CB 18.241 18.241 18.093 0.148 RESID 43 (A): H 7.758 7.758 7.849 -0.091 RESID 44 (Y): N 119.664 119.664 118.004 1.660 RESID 44 (Y): HA 4.318 4.318 4.093 0.225 RESID 44 (Y): C 174.180 174.180 177.012 -2.832 RESID 44 (Y): CA 58.593 58.593 61.619 -3.026 RESID 44 (Y): CB 38.192 38.192 38.393 -0.201 RESID 44 (Y): H 7.920 7.920 7.939 -0.019 RESID 45 (R): N 119.516 119.516 116.295 3.221 RESID 45 (R): HA 3.930 3.930 4.343 -0.413 RESID 45 (R): C 174.423 174.423 177.160 -2.737 RESID 45 (R): CA 56.027 56.027 56.555 -0.528 RESID 45 (R): CB 30.173 30.173 32.036 -1.863 RESID 45 (R): H 7.956 7.956 8.180 -0.224 RESID 46 (V): N 116.437 116.437 120.579 -4.142 RESID 46 (V): HA 4.060 4.060 3.994 0.066 RESID 46 (V): C 173.806 173.806 175.296 -1.490 RESID 46 (V): CA 62.300 62.300 62.375 -0.075 RESID 46 (V): CB 31.521 31.521 31.400 0.121 RESID 46 (V): H 7.489 7.489 8.538 -1.049 RESID 47 (S): N 117.185 117.185 116.030 1.155 RESID 47 (S): HA 4.401 4.401 4.027 0.374 RESID 47 (S): C 172.074 172.074 175.537 -3.463 RESID 47 (S): CA 58.133 58.133 60.540 -2.407 RESID 47 (S): CB 63.468 63.468 63.577 -0.109 RESID 47 (S): H 7.728 7.728 7.715 0.013 RESID 48 (N): N 121.049 121.049 119.706 1.343 RESID 48 (N): HA 4.590 4.590 4.445 0.145 RESID 48 (N): CA 53.600 53.600 55.538 -1.938 RESID 48 (N): CB 38.641 38.641 36.872 1.769 RESID 48 (N): H 8.228 8.228 8.829 -0.601 RESID 49 (D): N 120.276 120.276 121.162 -0.886 RESID 49 (D): HA 4.530 4.530 4.507 0.023 RESID 49 (D): CA 54.202 54.202 55.263 -1.061 RESID 49 (D): CB 40.374 40.374 41.621 -1.247 RESID 49 (D): H 8.192 8.192 8.202 -0.010 RESID 50 (K): N 120.660 120.660 119.994 0.666 RESID 50 (K): HA 4.200 4.200 3.911 0.289 RESID 50 (K): C 173.474 173.474 175.509 -2.035 RESID 50 (K): CA 56.300 56.300 56.410 -0.110 RESID 50 (K): CB 32.034 32.034 31.698 0.336 RESID 50 (K): H 8.003 8.003 7.703 0.300 RESID 51 (R): N 121.278 121.278 122.507 -1.229 RESID 51 (R): HA 4.200 4.200 4.140 0.060 RESID 51 (R): C 173.303 173.303 174.418 -1.115 RESID 51 (R): CA 56.283 56.283 56.127 0.156 RESID 51 (R): CB 30.238 30.238 31.234 -0.996 RESID 51 (R): H 8.091 8.091 8.249 -0.158 RESID 52 (D): N 121.185 121.185 121.152 0.033 RESID 52 (D): HA 4.615 4.615 4.801 -0.186 RESID 52 (D): C 173.777 173.777 176.037 -2.260 RESID 52 (D): CA 53.979 53.979 54.030 -0.051 RESID 52 (D): CB 40.245 40.245 41.790 -1.545 RESID 52 (D): H 8.261 8.261 8.257 0.004 RESID 53 (V): N 121.902 121.902 123.924 -2.022 RESID 53 (V): HA 3.950 3.950 3.415 0.535 RESID 53 (V): C 173.279 173.279 175.718 -2.439 RESID 53 (V): CA 63.176 63.176 66.031 -2.855 RESID 53 (V): CB 32.099 32.099 31.429 0.670 RESID 53 (V): H 7.997 7.997 8.740 -0.743 RESID 54 (K): N 123.522 123.522 120.621 2.901 RESID 54 (K): HA 4.260 4.260 3.744 0.516 RESID 54 (K): C 174.481 174.481 177.998 -3.517 RESID 54 (K): CA 56.347 56.347 59.643 -3.296 RESID 54 (K): CB 32.099 32.099 31.785 0.313 RESID 54 (K): H 8.054 8.054 7.948 0.106 RESID 55 (V): N 120.647 120.647 117.824 2.823 RESID 55 (V): HA 3.947 3.947 3.739 0.208 RESID 55 (V): C 174.955 174.955 177.773 -2.818 RESID 55 (V): CA 64.600 64.600 65.787 -1.187 RESID 55 (V): CB 31.877 31.877 31.228 0.649 RESID 55 (V): H 8.225 8.225 8.145 0.080 RESID 56 (S): N 117.785 117.785 116.461 1.324 RESID 56 (S): HA 4.390 4.390 4.214 0.176 RESID 56 (S): C 172.300 172.300 176.456 -4.156 RESID 56 (S): CA 60.000 60.000 61.872 -1.872 RESID 56 (S): CB 62.879 62.879 62.660 0.219 RESID 56 (S): H 8.260 8.260 8.048 0.212 RESID 57 (L): N 123.318 123.318 122.236 1.082 RESID 57 (L): HA 4.090 4.090 4.258 -0.168 RESID 57 (L): C 175.932 175.932 178.958 -3.026 RESID 57 (L): CA 57.502 57.502 58.365 -0.863 RESID 57 (L): CB 41.721 41.721 41.357 0.364 RESID 57 (L): H 8.091 8.091 8.806 -0.715 RESID 58 (F): N 118.020 118.020 118.292 -0.272 RESID 58 (F): HA 4.330 4.330 4.181 0.149 RESID 58 (F): C 174.912 174.912 178.623 -3.711 RESID 58 (F): CA 60.600 60.600 61.615 -1.015 RESID 58 (F): CB 38.552 38.552 37.868 0.684 RESID 58 (F): H 8.066 8.066 8.874 -0.808 RESID 59 (T): N 115.324 115.324 116.307 -0.983 RESID 59 (T): HA 4.310 4.310 4.190 0.120 RESID 59 (T): C 173.380 173.380 176.479 -3.099 RESID 59 (T): CA 66.313 66.313 66.366 -0.053 RESID 59 (T): CB 67.700 67.700 68.443 -0.743 RESID 59 (T): H 8.287 8.287 8.621 -0.334 RESID 60 (A): N 123.621 123.621 124.852 -1.231 RESID 60 (A): HA 4.280 4.280 4.092 0.188 RESID 60 (A): C 176.978 176.978 180.051 -3.073 RESID 60 (A): CA 55.100 55.100 55.132 -0.032 RESID 60 (A): CB 17.728 17.728 18.215 -0.487 RESID 60 (A): H 7.983 7.983 8.211 -0.228 RESID 61 (F): N 118.520 118.520 118.169 0.351 RESID 61 (F): HA 4.260 4.260 4.236 0.024 RESID 61 (F): C 175.369 175.369 177.410 -2.041 RESID 61 (F): CA 60.179 60.179 61.280 -1.101 RESID 61 (F): CB 38.706 38.706 39.041 -0.335 RESID 61 (F): H 8.007 8.007 8.874 -0.867 RESID 62 (F): N 122.314 122.314 120.734 1.580 RESID 62 (F): HA 4.000 4.000 4.146 -0.146 RESID 62 (F): C 174.697 174.697 177.213 -2.516 RESID 62 (F): CA 60.517 60.517 62.673 -2.156 RESID 62 (F): CB 38.770 38.770 39.166 -0.396 RESID 62 (F): H 8.546 8.546 8.280 0.266 RESID 63 (L): N 119.399 119.399 119.689 -0.290 RESID 63 (L): HA 3.870 3.870 3.920 -0.050 RESID 63 (L): C 175.774 175.774 178.770 -2.996 RESID 63 (L): CA 56.925 56.925 58.903 -1.978 RESID 63 (L): CB 41.207 41.207 41.600 -0.393 RESID 63 (L): H 8.396 8.396 8.858 -0.462 RESID 64 (A): N 120.221 120.221 121.147 -0.926 RESID 64 (A): HA 3.960 3.960 3.877 0.083 RESID 64 (A): C 177.267 177.267 179.563 -2.296 RESID 64 (A): CA 54.600 54.600 55.608 -1.008 RESID 64 (A): CB 17.784 17.784 17.730 0.054 RESID 64 (A): H 8.025 8.025 8.095 -0.070 RESID 65 (T): N 113.648 113.648 116.752 -3.104 RESID 65 (T): HA 3.980 3.980 4.231 -0.251 RESID 65 (T): CA 66.291 66.291 66.386 -0.095 RESID 65 (T): CB 67.914 67.914 68.709 -0.795 RESID 65 (T): H 7.717 7.717 8.177 -0.460 RESID 66 (I): N 120.291 120.291 120.900 -0.609 RESID 66 (I): HA 3.740 3.740 3.525 0.215 RESID 66 (I): C 174.951 174.951 178.202 -3.251 RESID 66 (I): CA 64.880 64.880 64.125 0.755 RESID 66 (I): CB 37.166 37.166 37.401 -0.235 RESID 66 (I): H 7.738 7.738 8.300 -0.562 RESID 67 (M): N 117.618 117.618 116.859 0.759 RESID 67 (M): HA 4.220 4.220 4.175 0.045 RESID 67 (M): C 175.142 175.142 178.025 -2.883 RESID 67 (M): CA 56.723 56.723 57.372 -0.649 RESID 67 (M): CB 31.951 31.951 33.347 -1.396 RESID 67 (M): H 7.823 7.823 8.508 -0.685 RESID 68 (G): N 107.110 107.110 106.143 0.967 RESID 68 (G): C 172.260 172.260 175.182 -2.922 RESID 68 (G): CA 45.800 45.800 45.586 0.214 RESID 68 (G): H 7.937 7.937 8.489 -0.552 RESID 69 (V): N 120.431 120.431 117.725 2.706 RESID 69 (V): HA 4.220 4.220 3.600 0.620 RESID 69 (V): CA 63.900 63.900 65.016 -1.116 RESID 69 (V): CB 31.506 31.506 31.087 0.419 RESID 69 (V): H 7.697 7.697 8.460 -0.763 RESID 70 (R): N 121.420 121.420 118.270 3.150 RESID 70 (R): HA 3.810 3.810 4.148 -0.338 RESID 70 (R): CA 56.400 56.400 58.707 -2.307 RESID 70 (R): CB 30.097 30.097 30.884 -0.787 RESID 70 (R): H 7.889 7.889 8.311 -0.422 RESID 71 (F): N 119.949 119.949 113.161 6.788 RESID 71 (F): HA 4.510 4.510 4.521 -0.011 RESID 71 (F): CA 58.600 58.600 59.106 -0.506 RESID 71 (F): CB 39.145 39.145 40.333 -1.188 RESID 71 (F): H 8.101 8.101 8.339 -0.238 RESID 72 (K): N 122.193 122.193 118.315 3.878 RESID 72 (K): CA 56.800 56.800 56.764 0.036 RESID 72 (K): CB 32.322 32.322 34.179 -1.857 RESID 72 (K): H 8.090 8.090 7.918 0.172 RESID 73 (R): N 119.650 119.650 120.601 -0.951 RESID 73 (R): CA 56.089 56.089 56.348 -0.259 RESID 73 (R): CB 30.171 30.171 31.469 -1.298 RESID 73 (R): H 8.052 8.052 8.401 -0.349 RESID 74 (S): N 115.734 115.734 117.745 -2.011 RESID 74 (S): CA 58.355 58.355 58.865 -0.510 RESID 74 (S): CB 63.404 63.404 64.034 -0.630 RESID 74 (S): H 7.912 7.912 8.818 -0.906 RESID 75 (K): N 122.370 122.370 120.855 1.515 RESID 75 (K): CA 56.135 56.135 57.330 -1.195 RESID 75 (K): CB 32.175 32.175 31.335 0.839 RESID 75 (K): H 8.067 8.067 8.403 -0.336 RESID 77 (I): N 119.592 119.592 118.572 1.020 RESID 77 (I): HA 3.810 3.810 4.187 -0.377 RESID 77 (I): CA 64.900 64.900 61.002 3.898 RESID 77 (I): CB 39.145 39.145 38.317 0.828 RESID 77 (I): H 7.837 7.837 8.067 -0.230 RESID 78 (M): N 121.645 121.645 120.520 1.125 RESID 78 (M): CA 52.982 52.982 59.575 -6.593 RESID 78 (M): CB 32.173 32.173 30.637 1.536 RESID 78 (M): H 7.950 7.950 8.029 -0.079 RESID 79 (P): HA 4.140 4.140 4.544 -0.404 RESID 79 (P): C 173.921 173.921 176.338 -2.417 RESID 79 (P): CA 62.800 62.800 62.270 0.530 RESID 79 (P): CB 31.136 31.136 29.239 1.897 RESID 80 (A): N 124.431 124.431 125.073 -0.642 RESID 80 (A): HA 4.400 4.400 3.987 0.413 RESID 80 (A): C 176.234 176.234 179.221 -2.987 RESID 80 (A): CA 53.300 53.300 55.764 -2.464 RESID 80 (A): CB 18.498 18.498 18.553 -0.055 RESID 80 (A): H 8.320 8.320 8.612 -0.292 RESID 81 (G): N 106.834 106.834 105.886 0.948 RESID 81 (G): C 172.398 172.398 176.161 -3.763 RESID 81 (G): CA 45.600 45.600 46.904 -1.304 RESID 81 (G): H 8.458 8.458 8.049 0.409 RESID 82 (L): N 121.043 121.043 122.605 -1.562 RESID 82 (L): HA 4.200 4.200 4.071 0.129 RESID 82 (L): C 174.783 174.783 179.144 -4.361 RESID 82 (L): CA 56.300 56.300 57.390 -1.090 RESID 82 (L): CB 42.106 42.106 41.140 0.966 RESID 82 (L): H 7.687 7.687 7.660 0.027 RESID 83 (V): N 114.737 114.737 118.953 -4.216 RESID 83 (V): HA 3.980 3.980 3.538 0.442 RESID 83 (V): C 173.634 173.634 178.026 -4.392 RESID 83 (V): CA 62.400 62.400 67.073 -4.673 RESID 83 (V): CB 31.585 31.585 31.087 0.498 RESID 83 (V): H 7.602 7.602 8.397 -0.795 RESID 84 (A): N 124.320 124.320 120.901 3.419 RESID 84 (A): HA 4.150 4.150 3.991 0.159 RESID 84 (A): C 175.746 175.746 179.947 -4.201 RESID 84 (A): CA 53.300 53.300 55.305 -2.005 RESID 84 (A): CB 18.241 18.241 17.899 0.342 RESID 84 (A): H 7.891 7.891 8.220 -0.329 RESID 85 (G): N 106.807 106.807 107.114 -0.307 RESID 85 (G): C 171.752 171.752 175.993 -4.241 RESID 85 (G): CA 45.249 45.249 46.592 -1.343 RESID 85 (G): H 8.204 8.204 8.048 0.156 RESID 86 (L): N 121.266 121.266 122.112 -0.846 RESID 86 (L): HA 4.380 4.380 4.147 0.233 RESID 86 (L): C 173.702 173.702 178.841 -5.139 RESID 86 (L): CA 55.000 55.000 57.335 -2.335 RESID 86 (L): CB 42.298 42.298 40.992 1.306 RESID 86 (L): H 7.718 7.718 8.019 -0.301 RESID 87 (S): N 115.658 115.658 116.061 -0.403 RESID 87 (S): HA 4.370 4.370 4.139 0.231 RESID 87 (S): C 172.479 172.479 176.816 -4.337 RESID 87 (S): CA 57.200 57.200 62.271 -5.071 RESID 87 (S): CB 64.174 64.174 63.185 0.989 RESID 87 (S): H 7.659 7.659 8.127 -0.468 RESID 88 (L): N 123.720 123.720 122.797 0.923 RESID 88 (L): HA 4.600 4.600 4.026 0.574 RESID 88 (L): C 175.932 175.932 178.676 -2.744 RESID 88 (L): CA 57.600 57.600 57.806 -0.206 RESID 88 (L): CB 41.400 41.400 42.035 -0.635 RESID 88 (L): H 8.733 8.733 8.134 0.599 RESID 89 (M): N 116.684 116.684 120.042 -3.358 RESID 89 (M): HA 4.280 4.280 4.140 0.140 RESID 89 (M): C 175.789 175.789 178.113 -2.324 RESID 89 (M): CA 56.915 56.915 58.923 -2.008 RESID 89 (M): CB 31.007 31.007 32.729 -1.722 RESID 89 (M): H 8.342 8.342 8.213 0.129 RESID 90 (M): N 119.182 119.182 118.104 1.078 RESID 90 (M): HA 4.110 4.110 4.214 -0.104 RESID 90 (M): C 175.588 175.588 178.732 -3.144 RESID 90 (M): CA 57.951 57.951 58.395 -0.444 RESID 90 (M): CB 32.226 32.226 32.011 0.215 RESID 90 (M): H 7.720 7.720 8.178 -0.459 RESID 91 (I): N 119.077 119.077 120.851 -1.774 RESID 91 (I): HA 4.110 4.110 3.929 0.181 RESID 91 (I): C 174.634 174.634 177.127 -2.493 RESID 91 (I): CA 64.100 64.100 64.759 -0.659 RESID 91 (I): CB 37.143 37.143 38.662 -1.519 RESID 91 (I): H 7.662 7.662 8.178 -0.516 RESID 92 (L): N 119.646 119.646 118.581 1.065 RESID 92 (L): HA 4.530 4.530 4.185 0.345 RESID 92 (L): C 175.430 175.430 178.167 -2.737 RESID 92 (L): CA 57.800 57.800 57.492 0.308 RESID 92 (L): CB 40.758 40.758 41.394 -0.636 RESID 92 (L): H 8.142 8.142 7.884 0.258 RESID 93 (R): N 116.394 116.394 118.160 -1.766 RESID 93 (R): HA 4.140 4.140 4.379 -0.239 RESID 93 (R): C 175.961 175.961 177.757 -1.796 RESID 93 (R): CA 59.100 59.100 58.385 0.715 RESID 93 (R): CB 29.404 29.404 31.383 -1.979 RESID 93 (R): H 7.893 7.893 8.146 -0.253 RESID 94 (L): N 119.114 119.114 121.181 -2.067 RESID 94 (L): HA 4.110 4.110 4.280 -0.170 RESID 94 (L): C 175.889 175.889 179.072 -3.183 RESID 94 (L): CA 57.300 57.300 56.399 0.901 RESID 94 (L): CB 41.296 41.296 41.908 -0.612 RESID 94 (L): H 7.622 7.622 7.958 -0.336 RESID 95 (V): N 117.704 117.704 120.537 -2.833 RESID 95 (V): HA 3.530 3.530 3.770 -0.240 RESID 95 (V): C 175.042 175.042 176.918 -1.876 RESID 95 (V): CA 66.419 66.419 65.961 0.458 RESID 95 (V): CB 31.357 31.357 31.785 -0.428 RESID 95 (V): H 8.026 8.026 7.870 0.156 RESID 96 (L): N 117.185 117.185 114.746 2.439 RESID 96 (L): HA 3.980 3.980 4.670 -0.690 RESID 96 (L): C 176.579 176.579 176.376 0.203 RESID 96 (L): CA 56.800 56.800 53.677 3.123 RESID 96 (L): CB 40.951 40.951 41.148 -0.197 RESID 96 (L): H 7.893 7.893 7.592 0.301 RESID 97 (L): N 118.471 118.471 115.989 2.482 RESID 97 (L): HA 4.180 4.180 3.949 0.231 RESID 97 (L): C 175.802 175.802 176.564 -0.762 RESID 97 (L): CA 56.300 56.300 56.101 0.199 RESID 97 (L): CB 41.592 41.592 40.314 1.278 RESID 97 (L): H 7.545 7.545 7.502 0.043 RESID 98 (L): N 118.162 118.162 115.747 2.415 RESID 98 (L): HA 4.230 4.230 4.395 -0.165 RESID 98 (L): C 174.174 174.174 176.814 -2.640 RESID 98 (L): CA 56.283 56.283 55.957 0.326 RESID 98 (L): CB 42.362 42.362 42.208 0.154 RESID 98 (L): H 7.688 7.688 7.519 0.169 N HA C CA CB H RESID 3 (L): -0.933 ----- -2.673 0.749 -0.677 -0.283 RESID 4 (I): 1.611 -0.060 -2.902 1.069 -1.178 -0.041 RESID 5 (G): 1.539 ----- -1.320 0.511 ----- -0.270 RESID 6 (F): -0.945 0.130 -1.840 -1.579 0.379 0.294 RESID 7 (G): 1.258 ----- -3.910 -0.553 ----- -0.037 RESID 8 (Y): -1.674 0.002 -3.494 0.006 -0.447 0.452 RESID 9 (A): -0.659 -0.038 -0.865 0.277 -0.644 -0.433 RESID 10 (A): -1.113 -0.016 -3.326 -0.395 -0.798 -0.191 RESID 11 (L): 2.011 -0.186 -2.131 -0.226 0.110 -0.392 RESID 12 (V): -2.091 0.137 -1.971 -1.629 0.278 -0.156 RESID 13 (T): 1.917 0.627 -2.814 -0.520 -0.707 -0.256 RESID 14 (F): -1.336 0.051 -2.764 -0.590 -0.182 0.129 RESID 15 (G): 1.073 ----- -3.811 -0.581 ----- -0.583 RESID 16 (S): -1.878 -0.000 ----- -1.368 -0.479 -0.071 RESID 17 (I): -0.961 0.232 -4.159 -1.478 -0.057 -0.428 RESID 18 (F): -1.189 0.327 -3.186 -2.065 -0.786 -0.680 RESID 19 (G): 1.448 ----- -2.113 0.501 ----- -0.418 RESID 20 (Y): -0.396 0.276 -2.183 0.465 0.882 -0.269 RESID 21 (K): -1.400 0.280 -2.809 -1.727 0.017 -0.526 RESID 22 (R): -2.685 ----- -2.067 0.249 -1.756 -0.652 RESID 23 (R): -0.578 -0.093 -2.505 -0.352 -0.582 -0.419 RESID 24 (G): 1.074 ----- -1.845 -0.099 ----- 0.022 RESID 25 (G): 0.760 ----- -2.562 0.291 ----- 0.548 RESID 26 (V): -3.078 0.040 0.635 -1.868 -0.794 0.092 RESID 27 (P): ----- ----- -0.376 -2.874 ----- ----- RESID 28 (S): -0.436 -0.118 ----- 0.030 ----- 0.084 RESID 29 (L): 2.790 0.222 -2.558 -0.740 1.256 0.924 RESID 30 (I): -2.365 0.719 -0.831 -0.395 -0.247 0.087 RESID 31 (A): 0.883 0.061 -2.702 0.378 0.157 -0.012 RESID 32 (G): -3.494 ----- -1.692 -0.451 ----- 0.064 RESID 33 (L): 0.106 -0.118 -2.482 -1.365 -0.268 -0.284 RESID 34 (F): 0.639 0.145 -3.103 -2.231 0.129 -0.109 RESID 35 (V): -1.050 -0.002 -2.466 -1.878 0.215 -0.221 RESID 36 (G): 2.080 ----- -1.971 -1.055 ----- -0.070 RESID 37 (C): -1.022 0.143 -2.738 -0.738 32.527 0.246 RESID 38 (L): 0.692 0.007 -1.281 -2.014 0.434 -0.222 RESID 39 (A): 0.380 0.210 -1.635 -1.508 -0.091 0.214 RESID 40 (G): 0.121 ----- -2.970 -1.071 ----- 0.009 RESID 41 (Y): -1.215 -0.297 -2.871 -1.719 -0.497 -0.620 RESID 42 (G): 1.868 ----- -2.675 0.703 ----- 0.241 RESID 43 (A): -2.832 0.192 -2.819 -1.789 0.148 -0.091 RESID 44 (Y): 1.660 0.225 -2.832 -3.026 -0.201 -0.019 RESID 45 (R): 3.221 -0.413 -2.737 -0.528 -1.863 -0.224 RESID 46 (V): -4.142 0.066 -1.490 -0.075 0.121 -1.049 RESID 47 (S): 1.155 0.374 -3.463 -2.407 -0.109 0.013 RESID 48 (N): 1.343 0.145 ----- -1.938 1.769 -0.601 RESID 49 (D): -0.886 0.023 ----- -1.061 -1.247 -0.010 RESID 50 (K): 0.666 0.289 -2.035 -0.110 0.336 0.300 RESID 51 (R): -1.229 0.060 -1.115 0.156 -0.996 -0.158 RESID 52 (D): 0.033 -0.186 -2.260 -0.051 -1.545 0.004 RESID 53 (V): -2.022 0.535 -2.439 -2.855 0.670 -0.743 RESID 54 (K): 2.901 0.516 -3.517 -3.296 0.313 0.106 RESID 55 (V): 2.823 0.208 -2.818 -1.187 0.649 0.080 RESID 56 (S): 1.324 0.176 -4.156 -1.872 0.219 0.212 RESID 57 (L): 1.082 -0.168 -3.026 -0.863 0.364 -0.715 RESID 58 (F): -0.272 0.149 -3.711 -1.015 0.684 -0.808 RESID 59 (T): -0.983 0.120 -3.099 -0.053 -0.743 -0.334 RESID 60 (A): -1.231 0.188 -3.073 -0.032 -0.487 -0.228 RESID 61 (F): 0.351 0.024 -2.041 -1.101 -0.335 -0.867 RESID 62 (F): 1.580 -0.146 -2.516 -2.156 -0.396 0.266 RESID 63 (L): -0.290 -0.050 -2.996 -1.978 -0.393 -0.462 RESID 64 (A): -0.926 0.083 -2.296 -1.008 0.054 -0.070 RESID 65 (T): -3.104 -0.251 ----- -0.095 -0.795 -0.460 RESID 66 (I): -0.609 0.215 -3.251 0.755 -0.235 -0.562 RESID 67 (M): 0.759 0.045 -2.883 -0.649 -1.396 -0.685 RESID 68 (G): 0.967 ----- -2.922 0.214 ----- -0.552 RESID 69 (V): 2.706 0.620 ----- -1.116 0.419 -0.763 RESID 70 (R): 3.150 -0.338 ----- -2.307 -0.787 -0.422 RESID 71 (F): 6.788 -0.011 ----- -0.506 -1.188 -0.238 RESID 72 (K): 3.878 ----- ----- 0.036 -1.857 0.172 RESID 73 (R): -0.951 ----- ----- -0.259 -1.298 -0.349 RESID 74 (S): -2.011 ----- ----- -0.510 -0.630 -0.906 RESID 75 (K): 1.515 ----- ----- -1.195 0.839 -0.336 RESID 77 (I): 1.020 -0.377 ----- 3.898 0.828 -0.230 RESID 78 (M): 1.125 ----- ----- -6.593 1.536 -0.079 RESID 79 (P): ----- -0.404 -2.417 0.530 1.897 ----- RESID 80 (A): -0.642 0.413 -2.987 -2.464 -0.055 -0.292 RESID 81 (G): 0.948 ----- -3.763 -1.304 ----- 0.409 RESID 82 (L): -1.562 0.129 -4.361 -1.090 0.966 0.027 RESID 83 (V): -4.216 0.442 -4.392 -4.673 0.498 -0.795 RESID 84 (A): 3.419 0.159 -4.201 -2.005 0.342 -0.329 RESID 85 (G): -0.307 ----- -4.241 -1.343 ----- 0.156 RESID 86 (L): -0.846 0.233 -5.139 -2.335 1.306 -0.301 RESID 87 (S): -0.403 0.231 -4.337 -5.071 0.989 -0.468 RESID 88 (L): 0.923 0.574 -2.744 -0.206 -0.635 0.599 RESID 89 (M): -3.358 0.140 -2.324 -2.008 -1.722 0.129 RESID 90 (M): 1.078 -0.104 -3.144 -0.444 0.215 -0.459 RESID 91 (I): -1.774 0.181 -2.493 -0.659 -1.519 -0.516 RESID 92 (L): 1.065 0.345 -2.737 0.308 -0.636 0.258 RESID 93 (R): -1.766 -0.239 -1.796 0.715 -1.979 -0.253 RESID 94 (L): -2.067 -0.170 -3.183 0.901 -0.612 -0.336 RESID 95 (V): -2.833 -0.240 -1.876 0.458 -0.428 0.156 RESID 96 (L): 2.439 -0.690 0.203 3.123 -0.197 0.301 RESID 97 (L): 2.482 0.231 -0.762 0.199 1.278 0.043 RESID 98 (L): 2.415 -0.165 -2.640 0.326 0.154 0.169 DATA CS_STAT_INFO N RMS: 1.947 ppm Count: 94 Average Difference: -0.040 +/- 1.957 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 100 Average Difference: -0.078 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 2.807 ppm Count: 81 Average Difference: 2.615 +/- 1.027 ppm DATA CS_STAT_INFO CA RMS: 1.690 ppm Count: 96 Average Difference: 0.825 +/- 1.483 ppm DATA CS_STAT_INFO CB RMS: 3.764 ppm Count: 81 Average Difference: -0.162 +/- 3.784 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 94 Average Difference: 0.180 +/- 0.367 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 121.478 -0.942 RESID 2 (D): CA 55.918 55.918 54.424 1.494 RESID 2 (D): CB 37.959 37.959 41.181 -3.222 RESID 2 (D): H 7.863 7.863 8.493 -0.630 RESID 3 (L): N 121.414 121.414 122.285 -0.871 RESID 3 (L): C 176.162 176.162 178.588 -2.426 RESID 3 (L): CA 57.600 57.600 56.550 1.050 RESID 3 (L): CB 41.657 41.657 42.203 -0.546 RESID 3 (L): H 8.285 8.285 8.264 0.021 RESID 4 (I): N 118.854 118.854 117.677 1.177 RESID 4 (I): HA 3.740 3.740 3.850 -0.110 RESID 4 (I): C 175.228 175.228 177.893 -2.665 RESID 4 (I): CA 64.500 64.500 63.157 1.343 RESID 4 (I): CB 37.102 37.102 38.228 -1.126 RESID 4 (I): H 8.031 8.031 7.939 0.092 RESID 5 (G): N 107.478 107.478 106.268 1.210 RESID 5 (G): C 174.424 174.424 175.794 -1.370 RESID 5 (G): CA 47.059 47.059 46.512 0.547 RESID 5 (G): H 8.148 8.148 8.415 -0.267 RESID 6 (F): N 122.774 122.774 123.756 -0.982 RESID 6 (F): HA 4.480 4.480 4.285 0.195 RESID 6 (F): C 175.113 175.113 176.926 -1.813 RESID 6 (F): CA 60.017 60.017 61.901 -1.884 RESID 6 (F): CB 38.774 38.774 38.560 0.214 RESID 6 (F): H 8.194 8.194 7.947 0.247 RESID 7 (G): N 107.938 107.938 106.773 1.165 RESID 7 (G): C 171.838 171.838 175.637 -3.799 RESID 7 (G): CA 47.100 47.100 47.567 -0.467 RESID 7 (G): H 8.697 8.697 8.658 0.039 RESID 8 (Y): N 121.785 121.785 123.577 -1.792 RESID 8 (Y): HA 4.150 4.150 4.132 0.018 RESID 8 (Y): C 174.180 174.180 177.768 -3.588 RESID 8 (Y): CA 61.300 61.300 60.696 0.604 RESID 8 (Y): CB 37.959 37.959 38.299 -0.340 RESID 8 (Y): H 8.710 8.710 8.242 0.468 RESID 9 (A): N 120.233 120.233 120.586 -0.353 RESID 9 (A): HA 3.950 3.950 4.018 -0.068 RESID 9 (A): C 178.059 178.059 178.884 -0.825 RESID 9 (A): CA 54.872 54.872 54.529 0.343 RESID 9 (A): CB 17.562 17.562 18.116 -0.555 RESID 9 (A): H 7.843 7.843 8.113 -0.270 RESID 10 (A): N 121.797 121.797 122.903 -1.106 RESID 10 (A): HA 3.950 3.950 3.984 -0.034 RESID 10 (A): C 176.191 176.191 179.506 -3.315 RESID 10 (A): CA 54.600 54.600 54.874 -0.275 RESID 10 (A): CB 17.562 17.562 18.381 -0.819 RESID 10 (A): H 8.212 8.212 8.236 -0.024 RESID 11 (L): N 119.442 119.442 117.522 1.920 RESID 11 (L): HA 3.937 3.937 4.006 -0.069 RESID 11 (L): C 176.694 176.694 178.855 -2.161 RESID 11 (L): CA 57.800 57.800 58.020 -0.220 RESID 11 (L): CB 41.222 41.222 41.038 0.184 RESID 11 (L): H 8.065 8.065 8.523 -0.458 RESID 12 (V): N 118.323 118.323 120.442 -2.119 RESID 12 (V): HA 3.640 3.640 3.656 -0.016 RESID 12 (V): C 176.536 176.536 178.659 -2.123 RESID 12 (V): CA 65.400 65.400 66.750 -1.350 RESID 12 (V): CB 31.135 31.135 30.586 0.549 RESID 12 (V): H 8.051 8.051 8.386 -0.335 RESID 13 (T): N 118.298 118.298 116.566 1.732 RESID 13 (T): HA 4.660 4.660 4.054 0.606 RESID 13 (T): C 173.734 173.734 176.839 -3.105 RESID 13 (T): CA 66.300 66.300 66.312 -0.012 RESID 13 (T): CB 67.775 67.775 68.358 -0.583 RESID 13 (T): H 7.944 7.944 7.874 0.070 RESID 14 (F): N 121.328 121.328 122.856 -1.528 RESID 14 (F): HA 4.340 4.340 4.239 0.101 RESID 14 (F): C 174.783 174.783 177.212 -2.429 RESID 14 (F): CA 60.500 60.500 61.764 -1.264 RESID 14 (F): CB 38.626 38.626 38.882 -0.256 RESID 14 (F): H 8.567 8.567 8.451 0.116 RESID 15 (G): N 106.871 106.871 105.874 0.997 RESID 15 (G): C 172.858 172.858 175.900 -3.042 RESID 15 (G): CA 46.900 46.900 47.152 -0.252 RESID 15 (G): H 8.475 8.475 8.931 -0.456 RESID 16 (S): N 116.214 116.214 116.796 -0.582 RESID 16 (S): HA 4.280 4.280 4.316 -0.036 RESID 16 (S): CA 60.300 60.300 61.374 -1.074 RESID 16 (S): CB 62.879 62.879 63.343 -0.464 RESID 16 (S): H 7.963 7.963 7.871 0.092 RESID 17 (I): N 121.024 121.024 121.673 -0.649 RESID 17 (I): HA 3.946 3.946 3.801 0.145 RESID 17 (I): C 173.935 173.935 178.200 -4.265 RESID 17 (I): CA 63.100 63.100 63.362 -0.263 RESID 17 (I): CB 38.107 38.107 37.433 0.674 RESID 17 (I): H 7.676 7.676 8.109 -0.433 RESID 18 (F): N 117.142 117.142 119.376 -2.234 RESID 18 (F): HA 4.430 4.430 4.107 0.323 RESID 18 (F): C 173.504 173.504 176.316 -2.812 RESID 18 (F): CA 58.500 58.500 60.309 -1.809 RESID 18 (F): CB 38.774 38.774 39.544 -0.770 RESID 18 (F): H 7.703 7.703 8.246 -0.543 RESID 19 (G): N 107.303 107.303 106.965 0.338 RESID 19 (G): C 171.593 171.593 173.872 -2.279 RESID 19 (G): CA 45.600 45.600 45.695 -0.095 RESID 19 (G): H 7.722 7.722 7.787 -0.065 RESID 20 (Y): N 119.862 119.862 116.878 2.984 RESID 20 (Y): HA 4.392 4.392 4.369 0.023 RESID 20 (Y): C 173.174 173.174 174.963 -1.789 RESID 20 (Y): CA 58.500 58.500 57.786 0.714 RESID 20 (Y): CB 38.404 38.404 38.313 0.091 RESID 20 (Y): H 7.880 7.880 8.408 -0.528 RESID 21 (K): N 122.335 122.335 122.731 -0.396 RESID 21 (K): HA 4.390 4.390 3.767 0.623 RESID 21 (K): C 173.547 173.547 176.272 -2.725 RESID 21 (K): CA 55.800 55.800 57.408 -1.608 RESID 21 (K): CB 32.396 32.396 32.559 -0.163 RESID 21 (K): H 7.934 7.934 8.039 -0.105 RESID 22 (R): N 120.612 120.612 124.593 -3.981 RESID 22 (R): C 173.547 173.547 175.671 -2.124 RESID 22 (R): CA 55.834 55.834 55.657 0.177 RESID 22 (R): CB 30.101 30.101 31.755 -1.654 RESID 22 (R): H 7.905 7.905 8.483 -0.578 RESID 23 (R): N 121.748 121.748 123.028 -1.280 RESID 23 (R): HA 4.310 4.310 4.263 0.047 RESID 23 (R): C 173.863 173.863 176.219 -2.356 RESID 23 (R): CA 55.800 55.800 57.006 -1.206 RESID 23 (R): CB 30.245 30.245 30.608 -0.363 RESID 23 (R): H 8.175 8.175 8.567 -0.392 RESID 24 (G): N 109.528 109.528 105.948 3.580 RESID 24 (G): C 171.752 171.752 173.113 -1.361 RESID 24 (G): CA 44.900 44.900 44.182 0.718 RESID 24 (G): H 8.264 8.264 8.200 0.064 RESID 25 (G): N 108.563 108.563 108.563 0.000 RESID 25 (G): C 171.701 171.701 174.108 -2.407 RESID 25 (G): CA 44.600 44.600 44.359 0.241 RESID 25 (G): H 8.208 8.208 7.988 0.220 RESID 26 (V): N 121.164 121.164 120.619 0.545 RESID 26 (V): HA 4.010 4.010 4.076 -0.066 RESID 26 (V): C 175.888 175.888 175.833 0.055 RESID 26 (V): CA 63.900 63.900 64.005 -0.105 RESID 26 (V): CB 30.690 30.690 30.791 -0.101 RESID 26 (V): H 8.485 8.485 8.282 0.203 RESID 27 (P): C 177.660 177.660 176.473 1.187 RESID 27 (P): CA 61.847 61.847 62.204 -0.357 RESID 28 (S): N 116.023 116.023 112.641 3.382 RESID 28 (S): HA 4.280 4.280 4.502 -0.222 RESID 28 (S): CA 61.100 61.100 59.829 1.271 RESID 28 (S): H 7.948 7.948 8.522 -0.574 RESID 29 (L): N 124.029 124.029 121.777 2.252 RESID 29 (L): HA 4.170 4.170 3.985 0.185 RESID 29 (L): C 176.132 176.132 178.747 -2.615 RESID 29 (L): CA 57.500 57.500 58.319 -0.819 RESID 29 (L): CB 42.038 42.038 40.927 1.111 RESID 29 (L): H 8.201 8.201 7.984 0.217 RESID 30 (I): N 117.098 117.098 119.124 -2.026 RESID 30 (I): HA 4.370 4.370 3.887 0.483 RESID 30 (I): C 176.478 176.478 177.314 -0.836 RESID 30 (I): CA 63.079 63.079 62.730 0.349 RESID 30 (I): CB 36.973 36.973 37.095 -0.122 RESID 30 (I): H 7.662 7.662 8.148 -0.486 RESID 31 (A): N 122.447 122.447 122.815 -0.368 RESID 31 (A): HA 4.034 4.034 4.062 -0.028 RESID 31 (A): C 177.067 177.067 179.498 -2.431 RESID 31 (A): CA 55.962 55.962 55.258 0.704 RESID 31 (A): CB 17.856 17.856 18.137 -0.281 RESID 31 (A): H 8.096 8.096 8.183 -0.087 RESID 32 (G): N 104.056 104.056 108.053 -3.997 RESID 32 (G): C 174.251 174.251 175.757 -1.506 RESID 32 (G): CA 46.500 46.500 46.756 -0.256 RESID 32 (G): H 8.123 8.123 8.271 -0.148 RESID 33 (L): N 123.250 123.250 123.315 -0.065 RESID 33 (L): HA 3.857 3.857 3.981 -0.124 RESID 33 (L): C 176.033 176.033 178.446 -2.413 RESID 33 (L): CA 56.668 56.668 58.353 -1.685 RESID 33 (L): CB 41.721 41.721 42.054 -0.333 RESID 33 (L): H 7.914 7.914 8.238 -0.324 RESID 34 (F): N 119.757 119.757 118.748 1.009 RESID 34 (F): HA 4.200 4.200 4.058 0.142 RESID 34 (F): C 174.374 174.374 177.243 -2.869 RESID 34 (F): CA 59.876 59.876 61.985 -2.109 RESID 34 (F): CB 38.834 38.834 38.778 0.056 RESID 34 (F): H 8.287 8.287 8.260 0.027 RESID 35 (V): N 117.791 117.791 119.088 -1.297 RESID 35 (V): HA 3.610 3.610 3.561 0.049 RESID 35 (V): C 176.205 176.205 178.472 -2.267 RESID 35 (V): CA 64.559 64.559 66.810 -2.251 RESID 35 (V): CB 31.432 31.432 31.415 0.017 RESID 35 (V): H 8.235 8.235 8.121 0.114 RESID 36 (G): N 108.551 108.551 106.794 1.757 RESID 36 (G): C 173.749 173.749 176.035 -2.286 RESID 36 (G): CA 46.083 46.083 47.097 -1.014 RESID 36 (G): H 8.178 8.178 8.562 -0.384 RESID 37 (C): N 121.173 121.173 122.504 -1.331 RESID 37 (C): HA 4.180 4.180 4.091 0.089 RESID 37 (C): C 173.710 173.710 176.627 -2.917 RESID 37 (C): CA 63.000 63.000 64.266 -1.266 RESID 37 (C): CB 60.283 60.283 27.747 32.535 RESID 37 (C): H 8.253 8.253 8.159 0.094 RESID 38 (L): N 120.283 120.283 120.249 0.034 RESID 38 (L): HA 4.060 4.060 3.974 0.086 RESID 38 (L): C 176.679 176.679 178.153 -1.474 RESID 38 (L): CA 56.027 56.027 58.143 -2.116 RESID 38 (L): CB 41.464 41.464 40.615 0.849 RESID 38 (L): H 7.965 7.965 8.419 -0.454 RESID 39 (A): N 122.249 122.249 122.071 0.178 RESID 39 (A): HA 4.142 4.142 3.964 0.178 RESID 39 (A): C 177.915 177.915 179.404 -1.489 RESID 39 (A): CA 53.717 53.717 55.204 -1.487 RESID 39 (A): CB 17.985 17.985 18.064 -0.080 RESID 39 (A): H 8.066 8.066 8.097 -0.031 RESID 40 (G): N 107.377 107.377 107.590 -0.213 RESID 40 (G): C 172.527 172.527 175.541 -3.014 RESID 40 (G): CA 45.450 45.450 46.659 -1.209 RESID 40 (G): H 8.172 8.172 8.128 0.044 RESID 41 (Y): N 122.409 122.409 123.718 -1.309 RESID 41 (Y): HA 3.799 3.799 3.967 -0.168 RESID 41 (Y): C 174.208 174.208 177.416 -3.208 RESID 41 (Y): CA 59.245 59.245 61.317 -2.072 RESID 41 (Y): CB 37.936 37.936 38.525 -0.589 RESID 41 (Y): H 7.800 7.800 8.598 -0.798 RESID 42 (G): N 106.935 106.935 105.046 1.889 RESID 42 (G): C 172.642 172.642 175.536 -2.894 RESID 42 (G): CA 46.265 46.265 45.581 0.684 RESID 42 (G): H 8.199 8.199 8.164 0.035 RESID 43 (A): N 123.018 123.018 126.592 -3.574 RESID 43 (A): HA 4.150 4.150 4.011 0.139 RESID 43 (A): C 176.398 176.398 179.775 -3.377 RESID 43 (A): CA 52.883 52.883 54.463 -1.580 RESID 43 (A): CB 18.241 18.241 18.215 0.026 RESID 43 (A): H 7.758 7.758 8.275 -0.517 RESID 44 (Y): N 119.664 119.664 118.673 0.991 RESID 44 (Y): HA 4.318 4.318 4.024 0.294 RESID 44 (Y): C 174.180 174.180 178.472 -4.292 RESID 44 (Y): CA 58.593 58.593 62.309 -3.716 RESID 44 (Y): CB 38.192 38.192 38.244 -0.052 RESID 44 (Y): H 7.920 7.920 8.370 -0.450 RESID 45 (R): N 119.516 119.516 116.080 3.436 RESID 45 (R): HA 3.930 3.930 4.255 -0.325 RESID 45 (R): C 174.423 174.423 176.357 -1.934 RESID 45 (R): CA 56.027 56.027 57.122 -1.095 RESID 45 (R): CB 30.173 30.173 31.642 -1.468 RESID 45 (R): H 7.956 7.956 8.073 -0.117 RESID 46 (V): N 116.437 116.437 115.953 0.484 RESID 46 (V): HA 4.060 4.060 3.674 0.386 RESID 46 (V): C 173.806 173.806 174.009 -0.203 RESID 46 (V): CA 62.300 62.300 64.047 -1.747 RESID 46 (V): CB 31.521 31.521 31.557 -0.036 RESID 46 (V): H 7.489 7.489 7.936 -0.447 RESID 47 (S): N 117.185 117.185 113.741 3.444 RESID 47 (S): HA 4.401 4.401 4.648 -0.247 RESID 47 (S): C 172.074 172.074 173.379 -1.305 RESID 47 (S): CA 58.133 58.133 57.607 0.526 RESID 47 (S): CB 63.468 63.468 64.006 -0.538 RESID 47 (S): H 7.728 7.728 7.999 -0.271 RESID 48 (N): N 121.049 121.049 122.737 -1.688 RESID 48 (N): HA 4.590 4.590 4.714 -0.124 RESID 48 (N): CA 53.600 53.600 54.681 -1.081 RESID 48 (N): CB 38.641 38.641 38.954 -0.313 RESID 48 (N): H 8.228 8.228 8.773 -0.545 RESID 49 (D): N 120.276 120.276 118.104 2.172 RESID 49 (D): HA 4.530 4.530 4.673 -0.143 RESID 49 (D): CA 54.202 54.202 55.238 -1.036 RESID 49 (D): CB 40.374 40.374 41.997 -1.623 RESID 49 (D): H 8.192 8.192 8.269 -0.077 RESID 50 (K): N 120.660 120.660 117.639 3.021 RESID 50 (K): HA 4.200 4.200 4.476 -0.276 RESID 50 (K): C 173.474 173.474 175.678 -2.204 RESID 50 (K): CA 56.300 56.300 55.205 1.095 RESID 50 (K): CB 32.034 32.034 34.638 -2.604 RESID 50 (K): H 8.003 8.003 7.533 0.470 RESID 51 (R): N 121.278 121.278 118.968 2.310 RESID 51 (R): HA 4.200 4.200 3.974 0.226 RESID 51 (R): C 173.303 173.303 176.498 -3.195 RESID 51 (R): CA 56.283 56.283 58.358 -2.075 RESID 51 (R): CB 30.238 30.238 30.224 0.014 RESID 51 (R): H 8.091 8.091 8.473 -0.382 RESID 52 (D): N 121.185 121.185 113.451 7.734 RESID 52 (D): HA 4.615 4.615 4.658 -0.043 RESID 52 (D): C 173.777 173.777 177.853 -4.076 RESID 52 (D): CA 53.979 53.979 55.852 -1.873 RESID 52 (D): CB 40.245 40.245 41.614 -1.369 RESID 52 (D): H 8.261 8.261 8.084 0.177 RESID 53 (V): N 121.902 121.902 121.381 0.521 RESID 53 (V): HA 3.950 3.950 3.828 0.122 RESID 53 (V): C 173.279 173.279 177.342 -4.063 RESID 53 (V): CA 63.176 63.176 66.678 -3.502 RESID 53 (V): CB 32.099 32.099 31.696 0.403 RESID 53 (V): H 7.997 7.997 8.090 -0.093 RESID 54 (K): N 123.522 123.522 119.912 3.610 RESID 54 (K): HA 4.260 4.260 4.071 0.189 RESID 54 (K): C 174.481 174.481 178.601 -4.120 RESID 54 (K): CA 56.347 56.347 59.643 -3.296 RESID 54 (K): CB 32.099 32.099 32.001 0.098 RESID 54 (K): H 8.054 8.054 8.107 -0.053 RESID 55 (V): N 120.647 120.647 117.730 2.917 RESID 55 (V): HA 3.947 3.947 3.926 0.021 RESID 55 (V): C 174.955 174.955 177.557 -2.602 RESID 55 (V): CA 64.600 64.600 65.067 -0.466 RESID 55 (V): CB 31.877 31.877 30.922 0.955 RESID 55 (V): H 8.225 8.225 7.835 0.390 RESID 56 (S): N 117.785 117.785 116.547 1.238 RESID 56 (S): HA 4.390 4.390 4.109 0.281 RESID 56 (S): C 172.300 172.300 176.385 -4.085 RESID 56 (S): CA 60.000 60.000 62.047 -2.047 RESID 56 (S): CB 62.879 62.879 63.037 -0.158 RESID 56 (S): H 8.260 8.260 7.908 0.352 RESID 57 (L): N 123.318 123.318 122.343 0.975 RESID 57 (L): HA 4.090 4.090 4.187 -0.097 RESID 57 (L): C 175.932 175.932 178.204 -2.272 RESID 57 (L): CA 57.502 57.502 57.855 -0.353 RESID 57 (L): CB 41.721 41.721 41.086 0.635 RESID 57 (L): H 8.091 8.091 8.167 -0.076 RESID 58 (F): N 118.020 118.020 118.960 -0.940 RESID 58 (F): HA 4.330 4.330 4.077 0.253 RESID 58 (F): C 174.912 174.912 177.771 -2.859 RESID 58 (F): CA 60.600 60.600 61.882 -1.282 RESID 58 (F): CB 38.552 38.552 39.024 -0.472 RESID 58 (F): H 8.066 8.066 8.481 -0.415 RESID 59 (T): N 115.324 115.324 116.718 -1.394 RESID 59 (T): HA 4.310 4.310 4.039 0.271 RESID 59 (T): C 173.380 173.380 176.129 -2.749 RESID 59 (T): CA 66.313 66.313 67.317 -1.004 RESID 59 (T): CB 67.700 67.700 68.928 -1.228 RESID 59 (T): H 8.287 8.287 8.229 0.058 RESID 60 (A): N 123.621 123.621 124.915 -1.294 RESID 60 (A): HA 4.280 4.280 4.074 0.206 RESID 60 (A): C 176.978 176.978 179.875 -2.897 RESID 60 (A): CA 55.100 55.100 55.218 -0.118 RESID 60 (A): CB 17.728 17.728 18.278 -0.550 RESID 60 (A): H 7.983 7.983 8.102 -0.119 RESID 61 (F): N 118.520 118.520 118.351 0.169 RESID 61 (F): HA 4.260 4.260 4.172 0.088 RESID 61 (F): C 175.369 175.369 177.328 -1.959 RESID 61 (F): CA 60.179 60.179 61.094 -0.915 RESID 61 (F): CB 38.706 38.706 39.075 -0.369 RESID 61 (F): H 8.007 8.007 8.424 -0.417 RESID 62 (F): N 122.314 122.314 120.587 1.727 RESID 62 (F): HA 4.000 4.000 3.994 0.006 RESID 62 (F): C 174.697 174.697 177.384 -2.687 RESID 62 (F): CA 60.517 60.517 61.967 -1.450 RESID 62 (F): CB 38.770 38.770 39.029 -0.259 RESID 62 (F): H 8.546 8.546 8.070 0.476 RESID 63 (L): N 119.399 119.399 120.007 -0.608 RESID 63 (L): HA 3.870 3.870 4.071 -0.201 RESID 63 (L): C 175.774 175.774 178.981 -3.207 RESID 63 (L): CA 56.925 56.925 57.827 -0.902 RESID 63 (L): CB 41.207 41.207 40.626 0.581 RESID 63 (L): H 8.396 8.396 8.816 -0.420 RESID 64 (A): N 120.221 120.221 121.059 -0.838 RESID 64 (A): HA 3.960 3.960 3.870 0.090 RESID 64 (A): C 177.267 177.267 179.501 -2.234 RESID 64 (A): CA 54.600 54.600 55.282 -0.682 RESID 64 (A): CB 17.784 17.784 18.032 -0.247 RESID 64 (A): H 8.025 8.025 8.268 -0.243 RESID 65 (T): N 113.648 113.648 115.475 -1.827 RESID 65 (T): HA 3.980 3.980 3.884 0.096 RESID 65 (T): CA 66.291 66.291 67.258 -0.967 RESID 65 (T): CB 67.914 67.914 68.665 -0.750 RESID 65 (T): H 7.717 7.717 7.663 0.054 RESID 66 (I): N 120.291 120.291 121.242 -0.951 RESID 66 (I): HA 3.740 3.740 3.570 0.170 RESID 66 (I): C 174.951 174.951 177.747 -2.796 RESID 66 (I): CA 64.880 64.880 64.327 0.553 RESID 66 (I): CB 37.166 37.166 37.344 -0.178 RESID 66 (I): H 7.738 7.738 8.253 -0.515 RESID 67 (M): N 117.618 117.618 117.037 0.581 RESID 67 (M): HA 4.220 4.220 4.245 -0.025 RESID 67 (M): C 175.142 175.142 176.936 -1.794 RESID 67 (M): CA 56.723 56.723 57.900 -1.177 RESID 67 (M): CB 31.951 31.951 33.959 -2.008 RESID 67 (M): H 7.823 7.823 8.521 -0.698 RESID 68 (G): N 107.110 107.110 104.592 2.518 RESID 68 (G): C 172.260 172.260 174.767 -2.507 RESID 68 (G): CA 45.800 45.800 44.776 1.024 RESID 68 (G): H 7.937 7.937 8.066 -0.129 RESID 69 (V): N 120.431 120.431 119.534 0.897 RESID 69 (V): HA 4.220 4.220 3.829 0.391 RESID 69 (V): CA 63.900 63.900 64.337 -0.437 RESID 69 (V): CB 31.506 31.506 32.079 -0.573 RESID 69 (V): H 7.697 7.697 8.429 -0.732 RESID 70 (R): N 121.420 121.420 121.387 0.033 RESID 70 (R): HA 3.810 3.810 4.103 -0.293 RESID 70 (R): CA 56.400 56.400 56.911 -0.511 RESID 70 (R): CB 30.097 30.097 28.643 1.454 RESID 70 (R): H 7.889 7.889 7.934 -0.045 RESID 71 (F): N 119.949 119.949 125.440 -5.491 RESID 71 (F): HA 4.510 4.510 4.535 -0.025 RESID 71 (F): CA 58.600 58.600 58.298 0.302 RESID 71 (F): CB 39.145 39.145 40.712 -1.567 RESID 71 (F): H 8.101 8.101 7.965 0.136 RESID 72 (K): N 122.193 122.193 123.615 -1.422 RESID 72 (K): CA 56.800 56.800 58.147 -1.347 RESID 72 (K): CB 32.322 32.322 32.307 0.015 RESID 72 (K): H 8.090 8.090 8.295 -0.205 RESID 73 (R): N 119.650 119.650 117.796 1.854 RESID 73 (R): CA 56.089 56.089 55.595 0.494 RESID 73 (R): CB 30.171 30.171 32.484 -2.313 RESID 73 (R): H 8.052 8.052 8.174 -0.122 RESID 74 (S): N 115.734 115.734 116.917 -1.183 RESID 74 (S): CA 58.355 58.355 58.746 -0.391 RESID 74 (S): CB 63.404 63.404 65.126 -1.722 RESID 74 (S): H 7.912 7.912 8.476 -0.564 RESID 75 (K): N 122.370 122.370 121.623 0.747 RESID 75 (K): CA 56.135 56.135 56.877 -0.742 RESID 75 (K): CB 32.175 32.175 31.860 0.315 RESID 75 (K): H 8.067 8.067 8.224 -0.157 RESID 77 (I): N 119.592 119.592 115.972 3.620 RESID 77 (I): HA 3.810 3.810 4.086 -0.276 RESID 77 (I): CA 64.900 64.900 62.561 2.339 RESID 77 (I): CB 39.145 39.145 38.612 0.533 RESID 77 (I): H 7.837 7.837 7.682 0.155 RESID 78 (M): N 121.645 121.645 118.577 3.068 RESID 78 (M): CA 52.982 52.982 58.278 -5.296 RESID 78 (M): CB 32.173 32.173 31.621 0.552 RESID 78 (M): H 7.950 7.950 8.286 -0.336 RESID 79 (P): HA 4.140 4.140 4.430 -0.290 RESID 79 (P): C 173.921 173.921 177.520 -3.599 RESID 79 (P): CA 62.800 62.800 64.530 -1.730 RESID 79 (P): CB 31.136 31.136 32.072 -0.936 RESID 80 (A): N 124.431 124.431 119.356 5.075 RESID 80 (A): HA 4.400 4.400 4.016 0.384 RESID 80 (A): C 176.234 176.234 179.807 -3.573 RESID 80 (A): CA 53.300 53.300 54.570 -1.270 RESID 80 (A): CB 18.498 18.498 17.145 1.353 RESID 80 (A): H 8.320 8.320 8.362 -0.042 RESID 81 (G): N 106.834 106.834 106.423 0.411 RESID 81 (G): C 172.398 172.398 175.507 -3.109 RESID 81 (G): CA 45.600 45.600 46.386 -0.786 RESID 81 (G): H 8.458 8.458 8.634 -0.176 RESID 82 (L): N 121.043 121.043 121.099 -0.056 RESID 82 (L): HA 4.200 4.200 4.138 0.062 RESID 82 (L): C 174.783 174.783 179.031 -4.248 RESID 82 (L): CA 56.300 56.300 57.932 -1.632 RESID 82 (L): CB 42.106 42.106 41.431 0.674 RESID 82 (L): H 7.687 7.687 7.979 -0.292 RESID 83 (V): N 114.737 114.737 118.915 -4.178 RESID 83 (V): HA 3.980 3.980 3.670 0.310 RESID 83 (V): C 173.634 173.634 177.771 -4.137 RESID 83 (V): CA 62.400 62.400 66.920 -4.520 RESID 83 (V): CB 31.585 31.585 31.357 0.228 RESID 83 (V): H 7.602 7.602 7.929 -0.327 RESID 84 (A): N 124.320 124.320 121.201 3.119 RESID 84 (A): HA 4.150 4.150 3.970 0.180 RESID 84 (A): C 175.746 175.746 179.949 -4.203 RESID 84 (A): CA 53.300 53.300 55.270 -1.970 RESID 84 (A): CB 18.241 18.241 17.882 0.359 RESID 84 (A): H 7.891 7.891 8.166 -0.275 RESID 85 (G): N 106.807 106.807 107.157 -0.350 RESID 85 (G): C 171.752 171.752 175.881 -4.129 RESID 85 (G): CA 45.249 45.249 46.554 -1.305 RESID 85 (G): H 8.204 8.204 7.984 0.220 RESID 86 (L): N 121.266 121.266 121.692 -0.426 RESID 86 (L): HA 4.380 4.380 4.092 0.288 RESID 86 (L): C 173.702 173.702 179.428 -5.726 RESID 86 (L): CA 55.000 55.000 57.561 -2.561 RESID 86 (L): CB 42.298 42.298 41.157 1.141 RESID 86 (L): H 7.718 7.718 7.977 -0.259 RESID 87 (S): N 115.658 115.658 115.489 0.169 RESID 87 (S): HA 4.370 4.370 4.144 0.226 RESID 87 (S): C 172.479 172.479 176.691 -4.212 RESID 87 (S): CA 57.200 57.200 62.110 -4.910 RESID 87 (S): CB 64.174 64.174 63.190 0.984 RESID 87 (S): H 7.659 7.659 8.170 -0.511 RESID 88 (L): N 123.720 123.720 122.663 1.057 RESID 88 (L): HA 4.600 4.600 3.998 0.602 RESID 88 (L): C 175.932 175.932 178.947 -3.015 RESID 88 (L): CA 57.600 57.600 57.712 -0.112 RESID 88 (L): CB 41.400 41.400 42.009 -0.609 RESID 88 (L): H 8.733 8.733 8.174 0.559 RESID 89 (M): N 116.684 116.684 119.917 -3.233 RESID 89 (M): HA 4.280 4.280 4.166 0.114 RESID 89 (M): C 175.789 175.789 178.007 -2.218 RESID 89 (M): CA 56.915 56.915 58.663 -1.748 RESID 89 (M): CB 31.007 31.007 32.647 -1.640 RESID 89 (M): H 8.342 8.342 8.121 0.221 RESID 90 (M): N 119.182 119.182 118.527 0.655 RESID 90 (M): HA 4.110 4.110 4.131 -0.021 RESID 90 (M): C 175.588 175.588 178.812 -3.224 RESID 90 (M): CA 57.951 57.951 58.689 -0.738 RESID 90 (M): CB 32.226 32.226 31.856 0.370 RESID 90 (M): H 7.720 7.720 8.159 -0.439 RESID 91 (I): N 119.077 119.077 120.303 -1.226 RESID 91 (I): HA 4.110 4.110 3.827 0.283 RESID 91 (I): C 174.634 174.634 177.435 -2.801 RESID 91 (I): CA 64.100 64.100 64.738 -0.638 RESID 91 (I): CB 37.143 37.143 38.184 -1.041 RESID 91 (I): H 7.662 7.662 8.278 -0.616 RESID 92 (L): N 119.646 119.646 120.793 -1.147 RESID 92 (L): HA 4.530 4.530 3.938 0.592 RESID 92 (L): C 175.430 175.430 178.594 -3.164 RESID 92 (L): CA 57.800 57.800 57.970 -0.170 RESID 92 (L): CB 40.758 40.758 41.764 -1.006 RESID 92 (L): H 8.142 8.142 7.753 0.389 RESID 93 (R): N 116.394 116.394 118.141 -1.747 RESID 93 (R): HA 4.140 4.140 4.271 -0.131 RESID 93 (R): C 175.961 175.961 178.470 -2.509 RESID 93 (R): CA 59.100 59.100 58.462 0.638 RESID 93 (R): CB 29.404 29.404 30.740 -1.336 RESID 93 (R): H 7.893 7.893 8.207 -0.314 RESID 94 (L): N 119.114 119.114 121.847 -2.733 RESID 94 (L): HA 4.110 4.110 4.108 0.002 RESID 94 (L): C 175.889 175.889 177.928 -2.039 RESID 94 (L): CA 57.300 57.300 57.767 -0.467 RESID 94 (L): CB 41.296 41.296 41.884 -0.588 RESID 94 (L): H 7.622 7.622 7.737 -0.116 RESID 95 (V): N 117.704 117.704 117.746 -0.042 RESID 95 (V): HA 3.530 3.530 3.783 -0.253 RESID 95 (V): C 175.042 175.042 177.573 -2.531 RESID 95 (V): CA 66.419 66.419 64.334 2.085 RESID 95 (V): CB 31.357 31.357 31.760 -0.403 RESID 95 (V): H 8.026 8.026 8.247 -0.221 RESID 96 (L): N 117.185 117.185 116.319 0.866 RESID 96 (L): HA 3.980 3.980 4.113 -0.133 RESID 96 (L): C 176.579 176.579 178.204 -1.625 RESID 96 (L): CA 56.800 56.800 56.357 0.443 RESID 96 (L): CB 40.951 40.951 42.094 -1.143 RESID 96 (L): H 7.893 7.893 7.685 0.208 RESID 97 (L): N 118.471 118.471 118.203 0.268 RESID 97 (L): HA 4.180 4.180 3.898 0.282 RESID 97 (L): C 175.802 175.802 176.027 -0.225 RESID 97 (L): CA 56.300 56.300 55.095 1.205 RESID 97 (L): CB 41.592 41.592 40.470 1.122 RESID 97 (L): H 7.545 7.545 7.913 -0.368 RESID 98 (L): N 118.162 118.162 114.319 3.843 RESID 98 (L): HA 4.230 4.230 3.852 0.378 RESID 98 (L): C 174.174 174.174 177.566 -3.392 RESID 98 (L): CA 56.283 56.283 55.638 0.645 RESID 98 (L): CB 42.362 42.362 39.566 2.796 RESID 98 (L): H 7.688 7.688 8.282 -0.594 N HA C CA CB H RESID 3 (L): -0.871 ----- -2.426 1.050 -0.546 0.021 RESID 4 (I): 1.177 -0.110 -2.665 1.343 -1.126 0.092 RESID 5 (G): 1.210 ----- -1.370 0.547 ----- -0.267 RESID 6 (F): -0.982 0.195 -1.813 -1.884 0.214 0.247 RESID 7 (G): 1.165 ----- -3.799 -0.467 ----- 0.039 RESID 8 (Y): -1.792 0.018 -3.588 0.604 -0.340 0.468 RESID 9 (A): -0.353 -0.068 -0.825 0.343 -0.555 -0.270 RESID 10 (A): -1.106 -0.034 -3.315 -0.275 -0.819 -0.024 RESID 11 (L): 1.920 -0.069 -2.161 -0.220 0.184 -0.458 RESID 12 (V): -2.119 -0.016 -2.123 -1.350 0.549 -0.335 RESID 13 (T): 1.732 0.606 -3.105 -0.012 -0.583 0.070 RESID 14 (F): -1.528 0.101 -2.429 -1.264 -0.256 0.116 RESID 15 (G): 0.997 ----- -3.042 -0.252 ----- -0.456 RESID 16 (S): -0.582 -0.036 ----- -1.074 -0.464 0.092 RESID 17 (I): -0.649 0.145 -4.265 -0.263 0.674 -0.433 RESID 18 (F): -2.234 0.323 -2.812 -1.809 -0.770 -0.543 RESID 19 (G): 0.338 ----- -2.279 -0.095 ----- -0.065 RESID 20 (Y): 2.984 0.023 -1.789 0.714 0.091 -0.528 RESID 21 (K): -0.396 0.623 -2.725 -1.608 -0.163 -0.105 RESID 22 (R): -3.981 ----- -2.124 0.177 -1.654 -0.578 RESID 23 (R): -1.280 0.047 -2.356 -1.206 -0.363 -0.392 RESID 24 (G): 3.580 ----- -1.361 0.718 ----- 0.064 RESID 25 (G): 0.000 ----- -2.407 0.241 ----- 0.220 RESID 26 (V): 0.545 -0.066 0.055 -0.105 -0.101 0.203 RESID 27 (P): ----- ----- 1.187 -0.357 ----- ----- RESID 28 (S): 3.382 -0.222 ----- 1.271 ----- -0.574 RESID 29 (L): 2.252 0.185 -2.615 -0.819 1.111 0.217 RESID 30 (I): -2.026 0.483 -0.836 0.349 -0.122 -0.486 RESID 31 (A): -0.368 -0.028 -2.431 0.704 -0.281 -0.087 RESID 32 (G): -3.997 ----- -1.506 -0.256 ----- -0.148 RESID 33 (L): -0.065 -0.124 -2.413 -1.685 -0.333 -0.324 RESID 34 (F): 1.009 0.142 -2.869 -2.109 0.056 0.027 RESID 35 (V): -1.297 0.049 -2.267 -2.251 0.017 0.114 RESID 36 (G): 1.757 ----- -2.286 -1.014 ----- -0.384 RESID 37 (C): -1.331 0.089 -2.917 -1.266 32.535 0.094 RESID 38 (L): 0.034 0.086 -1.474 -2.116 0.849 -0.454 RESID 39 (A): 0.178 0.178 -1.489 -1.487 -0.080 -0.031 RESID 40 (G): -0.213 ----- -3.014 -1.209 ----- 0.044 RESID 41 (Y): -1.309 -0.168 -3.208 -2.072 -0.589 -0.798 RESID 42 (G): 1.889 ----- -2.894 0.684 ----- 0.035 RESID 43 (A): -3.574 0.139 -3.377 -1.580 0.026 -0.517 RESID 44 (Y): 0.991 0.294 -4.292 -3.716 -0.052 -0.450 RESID 45 (R): 3.436 -0.325 -1.934 -1.095 -1.468 -0.117 RESID 46 (V): 0.484 0.386 -0.203 -1.747 -0.036 -0.447 RESID 47 (S): 3.444 -0.247 -1.305 0.526 -0.538 -0.271 RESID 48 (N): -1.688 -0.124 ----- -1.081 -0.313 -0.545 RESID 49 (D): 2.172 -0.143 ----- -1.036 -1.623 -0.077 RESID 50 (K): 3.021 -0.276 -2.204 1.095 -2.604 0.470 RESID 51 (R): 2.310 0.226 -3.195 -2.075 0.014 -0.382 RESID 52 (D): 7.734 -0.043 -4.076 -1.873 -1.369 0.177 RESID 53 (V): 0.521 0.122 -4.063 -3.502 0.403 -0.093 RESID 54 (K): 3.610 0.189 -4.120 -3.296 0.098 -0.053 RESID 55 (V): 2.917 0.021 -2.602 -0.466 0.955 0.390 RESID 56 (S): 1.238 0.281 -4.085 -2.047 -0.158 0.352 RESID 57 (L): 0.975 -0.097 -2.272 -0.353 0.635 -0.076 RESID 58 (F): -0.940 0.253 -2.859 -1.282 -0.472 -0.415 RESID 59 (T): -1.394 0.271 -2.749 -1.004 -1.228 0.058 RESID 60 (A): -1.294 0.206 -2.897 -0.118 -0.550 -0.119 RESID 61 (F): 0.169 0.088 -1.959 -0.915 -0.369 -0.417 RESID 62 (F): 1.727 0.006 -2.687 -1.450 -0.259 0.476 RESID 63 (L): -0.608 -0.201 -3.207 -0.902 0.581 -0.420 RESID 64 (A): -0.838 0.090 -2.234 -0.682 -0.247 -0.243 RESID 65 (T): -1.827 0.096 ----- -0.967 -0.750 0.054 RESID 66 (I): -0.951 0.170 -2.796 0.553 -0.178 -0.515 RESID 67 (M): 0.581 -0.025 -1.794 -1.177 -2.008 -0.698 RESID 68 (G): 2.518 ----- -2.507 1.024 ----- -0.129 RESID 69 (V): 0.897 0.391 ----- -0.437 -0.573 -0.732 RESID 70 (R): 0.033 -0.293 ----- -0.511 1.454 -0.045 RESID 71 (F): -5.491 -0.025 ----- 0.302 -1.567 0.136 RESID 72 (K): -1.422 ----- ----- -1.347 0.015 -0.205 RESID 73 (R): 1.854 ----- ----- 0.494 -2.313 -0.122 RESID 74 (S): -1.183 ----- ----- -0.391 -1.722 -0.564 RESID 75 (K): 0.747 ----- ----- -0.742 0.315 -0.157 RESID 77 (I): 3.620 -0.276 ----- 2.339 0.533 0.155 RESID 78 (M): 3.068 ----- ----- -5.296 0.552 -0.336 RESID 79 (P): ----- -0.290 -3.599 -1.730 -0.936 ----- RESID 80 (A): 5.075 0.384 -3.573 -1.270 1.353 -0.042 RESID 81 (G): 0.411 ----- -3.109 -0.786 ----- -0.176 RESID 82 (L): -0.056 0.062 -4.248 -1.632 0.674 -0.292 RESID 83 (V): -4.178 0.310 -4.137 -4.520 0.228 -0.327 RESID 84 (A): 3.119 0.180 -4.203 -1.970 0.359 -0.275 RESID 85 (G): -0.350 ----- -4.129 -1.305 ----- 0.220 RESID 86 (L): -0.426 0.288 -5.726 -2.561 1.141 -0.259 RESID 87 (S): 0.169 0.226 -4.212 -4.910 0.984 -0.511 RESID 88 (L): 1.057 0.602 -3.015 -0.112 -0.609 0.559 RESID 89 (M): -3.233 0.114 -2.218 -1.748 -1.640 0.221 RESID 90 (M): 0.655 -0.021 -3.224 -0.738 0.370 -0.439 RESID 91 (I): -1.226 0.283 -2.801 -0.638 -1.041 -0.616 RESID 92 (L): -1.147 0.592 -3.164 -0.170 -1.006 0.389 RESID 93 (R): -1.747 -0.131 -2.509 0.638 -1.336 -0.314 RESID 94 (L): -2.733 0.002 -2.039 -0.467 -0.588 -0.116 RESID 95 (V): -0.042 -0.253 -2.531 2.085 -0.403 -0.221 RESID 96 (L): 0.866 -0.133 -1.625 0.443 -1.143 0.208 RESID 97 (L): 0.268 0.282 -0.225 1.205 1.122 -0.368 RESID 98 (L): 3.843 0.378 -3.392 0.645 2.796 -0.594 DATA CS_STAT_INFO N RMS: 2.163 ppm Count: 94 Average Difference: -0.254 +/- 2.159 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 100 Average Difference: -0.086 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 2.852 ppm Count: 81 Average Difference: 2.628 +/- 1.116 ppm DATA CS_STAT_INFO CA RMS: 1.570 ppm Count: 96 Average Difference: 0.756 +/- 1.384 ppm DATA CS_STAT_INFO CB RMS: 3.750 ppm Count: 81 Average Difference: -0.116 +/- 3.772 ppm DATA CS_STAT_INFO HN RMS: 0.348 ppm Count: 94 Average Difference: 0.160 +/- 0.311 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 120.905 -0.369 RESID 2 (D): CA 55.918 55.918 54.428 1.490 RESID 2 (D): CB 37.959 37.959 40.856 -2.897 RESID 2 (D): H 7.863 7.863 8.378 -0.515 RESID 3 (L): N 121.414 121.414 122.024 -0.610 RESID 3 (L): C 176.162 176.162 179.368 -3.206 RESID 3 (L): CA 57.600 57.600 56.980 0.620 RESID 3 (L): CB 41.657 41.657 41.935 -0.278 RESID 3 (L): H 8.285 8.285 7.897 0.388 RESID 4 (I): N 118.854 118.854 117.492 1.362 RESID 4 (I): HA 3.740 3.740 3.854 -0.114 RESID 4 (I): C 175.228 175.228 177.678 -2.450 RESID 4 (I): CA 64.500 64.500 63.664 0.836 RESID 4 (I): CB 37.102 37.102 37.786 -0.684 RESID 4 (I): H 8.031 8.031 7.932 0.099 RESID 5 (G): N 107.478 107.478 106.408 1.070 RESID 5 (G): C 174.424 174.424 176.009 -1.585 RESID 5 (G): CA 47.059 47.059 46.799 0.260 RESID 5 (G): H 8.148 8.148 8.268 -0.120 RESID 6 (F): N 122.774 122.774 123.806 -1.032 RESID 6 (F): HA 4.480 4.480 4.268 0.212 RESID 6 (F): C 175.113 175.113 177.202 -2.089 RESID 6 (F): CA 60.017 60.017 61.872 -1.855 RESID 6 (F): CB 38.774 38.774 38.526 0.248 RESID 6 (F): H 8.194 8.194 8.816 -0.622 RESID 7 (G): N 107.938 107.938 106.350 1.588 RESID 7 (G): C 171.838 171.838 175.665 -3.827 RESID 7 (G): CA 47.100 47.100 47.406 -0.306 RESID 7 (G): H 8.697 8.697 8.632 0.065 RESID 8 (Y): N 121.785 121.785 123.362 -1.577 RESID 8 (Y): HA 4.150 4.150 4.117 0.033 RESID 8 (Y): C 174.180 174.180 177.597 -3.417 RESID 8 (Y): CA 61.300 61.300 61.330 -0.030 RESID 8 (Y): CB 37.959 37.959 38.420 -0.461 RESID 8 (Y): H 8.710 8.710 8.198 0.512 RESID 9 (A): N 120.233 120.233 120.308 -0.075 RESID 9 (A): HA 3.950 3.950 4.008 -0.058 RESID 9 (A): C 178.059 178.059 178.832 -0.773 RESID 9 (A): CA 54.872 54.872 54.431 0.441 RESID 9 (A): CB 17.562 17.562 18.023 -0.461 RESID 9 (A): H 7.843 7.843 8.253 -0.410 RESID 10 (A): N 121.797 121.797 123.088 -1.291 RESID 10 (A): HA 3.950 3.950 3.976 -0.026 RESID 10 (A): C 176.191 176.191 179.477 -3.286 RESID 10 (A): CA 54.600 54.600 54.985 -0.385 RESID 10 (A): CB 17.562 17.562 18.289 -0.727 RESID 10 (A): H 8.212 8.212 7.972 0.240 RESID 11 (L): N 119.442 119.442 117.352 2.090 RESID 11 (L): HA 3.937 3.937 3.992 -0.055 RESID 11 (L): C 176.694 176.694 178.860 -2.166 RESID 11 (L): CA 57.800 57.800 57.947 -0.147 RESID 11 (L): CB 41.222 41.222 40.987 0.235 RESID 11 (L): H 8.065 8.065 8.143 -0.078 RESID 12 (V): N 118.323 118.323 120.750 -2.427 RESID 12 (V): HA 3.640 3.640 3.590 0.050 RESID 12 (V): C 176.536 176.536 178.509 -1.973 RESID 12 (V): CA 65.400 65.400 66.505 -1.105 RESID 12 (V): CB 31.135 31.135 30.727 0.408 RESID 12 (V): H 8.051 8.051 8.275 -0.224 RESID 13 (T): N 118.298 118.298 116.639 1.659 RESID 13 (T): HA 4.660 4.660 4.038 0.622 RESID 13 (T): C 173.734 173.734 176.632 -2.898 RESID 13 (T): CA 66.300 66.300 66.582 -0.281 RESID 13 (T): CB 67.775 67.775 68.517 -0.742 RESID 13 (T): H 7.944 7.944 8.154 -0.210 RESID 14 (F): N 121.328 121.328 122.489 -1.161 RESID 14 (F): HA 4.340 4.340 4.193 0.147 RESID 14 (F): C 174.783 174.783 177.297 -2.514 RESID 14 (F): CA 60.500 60.500 61.979 -1.479 RESID 14 (F): CB 38.626 38.626 38.929 -0.303 RESID 14 (F): H 8.567 8.567 8.418 0.149 RESID 15 (G): N 106.871 106.871 105.120 1.751 RESID 15 (G): C 172.858 172.858 176.878 -4.020 RESID 15 (G): CA 46.900 46.900 47.173 -0.273 RESID 15 (G): H 8.475 8.475 9.056 -0.581 RESID 16 (S): N 116.214 116.214 118.241 -2.027 RESID 16 (S): HA 4.280 4.280 4.421 -0.141 RESID 16 (S): CA 60.300 60.300 61.440 -1.140 RESID 16 (S): CB 62.879 62.879 63.129 -0.250 RESID 16 (S): H 7.963 7.963 8.004 -0.041 RESID 17 (I): N 121.024 121.024 121.457 -0.433 RESID 17 (I): HA 3.946 3.946 4.010 -0.064 RESID 17 (I): C 173.935 173.935 178.040 -4.105 RESID 17 (I): CA 63.100 63.100 64.580 -1.480 RESID 17 (I): CB 38.107 38.107 37.511 0.596 RESID 17 (I): H 7.676 7.676 8.292 -0.616 RESID 18 (F): N 117.142 117.142 120.035 -2.893 RESID 18 (F): HA 4.430 4.430 4.177 0.253 RESID 18 (F): C 173.504 173.504 177.318 -3.814 RESID 18 (F): CA 58.500 58.500 60.290 -1.790 RESID 18 (F): CB 38.774 38.774 38.739 0.035 RESID 18 (F): H 7.703 7.703 8.281 -0.578 RESID 19 (G): N 107.303 107.303 106.650 0.653 RESID 19 (G): C 171.593 171.593 174.316 -2.723 RESID 19 (G): CA 45.600 45.600 45.369 0.231 RESID 19 (G): H 7.722 7.722 7.630 0.092 RESID 20 (Y): N 119.862 119.862 120.274 -0.412 RESID 20 (Y): HA 4.392 4.392 4.164 0.228 RESID 20 (Y): C 173.174 173.174 176.250 -3.076 RESID 20 (Y): CA 58.500 58.500 58.102 0.398 RESID 20 (Y): CB 38.404 38.404 37.371 1.033 RESID 20 (Y): H 7.880 7.880 7.790 0.090 RESID 21 (K): N 122.335 122.335 124.331 -1.996 RESID 21 (K): HA 4.390 4.390 4.062 0.328 RESID 21 (K): C 173.547 173.547 176.210 -2.663 RESID 21 (K): CA 55.800 55.800 57.204 -1.404 RESID 21 (K): CB 32.396 32.396 32.949 -0.553 RESID 21 (K): H 7.934 7.934 8.216 -0.282 RESID 22 (R): N 120.612 120.612 125.449 -4.837 RESID 22 (R): C 173.547 173.547 176.062 -2.515 RESID 22 (R): CA 55.834 55.834 56.222 -0.388 RESID 22 (R): CB 30.101 30.101 30.006 0.095 RESID 22 (R): H 7.905 7.905 8.549 -0.644 RESID 23 (R): N 121.748 121.748 122.269 -0.521 RESID 23 (R): HA 4.310 4.310 4.295 0.015 RESID 23 (R): C 173.863 173.863 176.855 -2.992 RESID 23 (R): CA 55.800 55.800 56.210 -0.410 RESID 23 (R): CB 30.245 30.245 30.082 0.163 RESID 23 (R): H 8.175 8.175 8.683 -0.508 RESID 24 (G): N 109.528 109.528 106.747 2.781 RESID 24 (G): C 171.752 171.752 173.207 -1.455 RESID 24 (G): CA 44.900 44.900 44.155 0.745 RESID 24 (G): H 8.264 8.264 7.731 0.533 RESID 25 (G): N 108.563 108.563 107.615 0.948 RESID 25 (G): C 171.701 171.701 174.239 -2.538 RESID 25 (G): CA 44.600 44.600 44.590 0.010 RESID 25 (G): H 8.208 8.208 8.005 0.203 RESID 26 (V): N 121.164 121.164 122.127 -0.963 RESID 26 (V): HA 4.010 4.010 4.082 -0.072 RESID 26 (V): C 175.888 175.888 175.489 0.399 RESID 26 (V): CA 63.900 63.900 63.907 -0.007 RESID 26 (V): CB 30.690 30.690 30.597 0.093 RESID 26 (V): H 8.485 8.485 8.397 0.088 RESID 27 (P): C 177.660 177.660 175.784 1.876 RESID 27 (P): CA 61.847 61.847 62.463 -0.616 RESID 28 (S): N 116.023 116.023 112.800 3.223 RESID 28 (S): HA 4.280 4.280 4.449 -0.169 RESID 28 (S): CA 61.100 61.100 60.092 1.008 RESID 28 (S): H 7.948 7.948 8.188 -0.240 RESID 29 (L): N 124.029 124.029 121.169 2.860 RESID 29 (L): HA 4.170 4.170 4.096 0.074 RESID 29 (L): C 176.132 176.132 178.423 -2.291 RESID 29 (L): CA 57.500 57.500 57.911 -0.411 RESID 29 (L): CB 42.038 42.038 40.962 1.076 RESID 29 (L): H 8.201 8.201 7.957 0.244 RESID 30 (I): N 117.098 117.098 119.289 -2.191 RESID 30 (I): HA 4.370 4.370 3.862 0.508 RESID 30 (I): C 176.478 176.478 177.374 -0.896 RESID 30 (I): CA 63.079 63.079 62.608 0.471 RESID 30 (I): CB 36.973 36.973 37.011 -0.038 RESID 30 (I): H 7.662 7.662 8.128 -0.466 RESID 31 (A): N 122.447 122.447 122.998 -0.551 RESID 31 (A): HA 4.034 4.034 4.031 0.003 RESID 31 (A): C 177.067 177.067 179.439 -2.372 RESID 31 (A): CA 55.962 55.962 55.480 0.482 RESID 31 (A): CB 17.856 17.856 18.079 -0.223 RESID 31 (A): H 8.096 8.096 8.232 -0.136 RESID 32 (G): N 104.056 104.056 107.849 -3.793 RESID 32 (G): C 174.251 174.251 175.840 -1.589 RESID 32 (G): CA 46.500 46.500 46.830 -0.329 RESID 32 (G): H 8.123 8.123 8.105 0.018 RESID 33 (L): N 123.250 123.250 123.366 -0.116 RESID 33 (L): HA 3.857 3.857 3.958 -0.101 RESID 33 (L): C 176.033 176.033 178.433 -2.400 RESID 33 (L): CA 56.668 56.668 58.361 -1.693 RESID 33 (L): CB 41.721 41.721 42.033 -0.312 RESID 33 (L): H 7.914 7.914 8.087 -0.173 RESID 34 (F): N 119.757 119.757 118.809 0.948 RESID 34 (F): HA 4.200 4.200 4.062 0.138 RESID 34 (F): C 174.374 174.374 177.623 -3.249 RESID 34 (F): CA 59.876 59.876 61.390 -1.514 RESID 34 (F): CB 38.834 38.834 38.699 0.135 RESID 34 (F): H 8.287 8.287 8.195 0.092 RESID 35 (V): N 117.791 117.791 118.141 -0.350 RESID 35 (V): HA 3.610 3.610 3.457 0.153 RESID 35 (V): C 176.205 176.205 178.539 -2.334 RESID 35 (V): CA 64.559 64.559 67.027 -2.468 RESID 35 (V): CB 31.432 31.432 31.082 0.350 RESID 35 (V): H 8.235 8.235 8.375 -0.140 RESID 36 (G): N 108.551 108.551 106.524 2.027 RESID 36 (G): C 173.749 173.749 175.608 -1.859 RESID 36 (G): CA 46.083 46.083 47.262 -1.179 RESID 36 (G): H 8.178 8.178 8.704 -0.526 RESID 37 (C): N 121.173 121.173 122.325 -1.152 RESID 37 (C): HA 4.180 4.180 4.167 0.013 RESID 37 (C): C 173.710 173.710 176.679 -2.969 RESID 37 (C): CA 63.000 63.000 63.448 -0.448 RESID 37 (C): CB 60.283 60.283 27.409 32.874 RESID 37 (C): H 8.253 8.253 7.845 0.408 RESID 38 (L): N 120.283 120.283 118.793 1.490 RESID 38 (L): HA 4.060 4.060 3.909 0.151 RESID 38 (L): C 176.679 176.679 178.441 -1.762 RESID 38 (L): CA 56.027 56.027 57.368 -1.341 RESID 38 (L): CB 41.464 41.464 40.954 0.510 RESID 38 (L): H 7.965 7.965 8.193 -0.228 RESID 39 (A): N 122.249 122.249 122.091 0.158 RESID 39 (A): HA 4.142 4.142 4.018 0.124 RESID 39 (A): C 177.915 177.915 179.764 -1.849 RESID 39 (A): CA 53.717 53.717 55.105 -1.388 RESID 39 (A): CB 17.985 17.985 18.194 -0.209 RESID 39 (A): H 8.066 8.066 7.958 0.108 RESID 40 (G): N 107.377 107.377 107.142 0.235 RESID 40 (G): C 172.527 172.527 175.622 -3.095 RESID 40 (G): CA 45.450 45.450 46.873 -1.423 RESID 40 (G): H 8.172 8.172 8.504 -0.332 RESID 41 (Y): N 122.409 122.409 123.384 -0.975 RESID 41 (Y): HA 3.799 3.799 4.208 -0.409 RESID 41 (Y): C 174.208 174.208 177.737 -3.529 RESID 41 (Y): CA 59.245 59.245 60.779 -1.534 RESID 41 (Y): CB 37.936 37.936 38.361 -0.425 RESID 41 (Y): H 7.800 7.800 8.333 -0.533 RESID 42 (G): N 106.935 106.935 107.181 -0.246 RESID 42 (G): C 172.642 172.642 175.051 -2.409 RESID 42 (G): CA 46.265 46.265 45.404 0.861 RESID 42 (G): H 8.199 8.199 8.066 0.133 RESID 43 (A): N 123.018 123.018 125.289 -2.271 RESID 43 (A): HA 4.150 4.150 3.980 0.170 RESID 43 (A): C 176.398 176.398 178.402 -2.004 RESID 43 (A): CA 52.883 52.883 53.830 -0.947 RESID 43 (A): CB 18.241 18.241 19.140 -0.899 RESID 43 (A): H 7.758 7.758 7.726 0.032 RESID 44 (Y): N 119.664 119.664 115.899 3.765 RESID 44 (Y): HA 4.318 4.318 4.159 0.159 RESID 44 (Y): C 174.180 174.180 175.630 -1.450 RESID 44 (Y): CA 58.593 58.593 58.987 -0.394 RESID 44 (Y): CB 38.192 38.192 36.445 1.747 RESID 44 (Y): H 7.920 7.920 8.399 -0.479 RESID 45 (R): N 119.516 119.516 117.498 2.018 RESID 45 (R): HA 3.930 3.930 4.152 -0.222 RESID 45 (R): C 174.423 174.423 175.299 -0.876 RESID 45 (R): CA 56.027 56.027 56.836 -0.809 RESID 45 (R): CB 30.173 30.173 30.981 -0.808 RESID 45 (R): H 7.956 7.956 8.071 -0.115 RESID 46 (V): N 116.437 116.437 116.426 0.011 RESID 46 (V): HA 4.060 4.060 3.737 0.323 RESID 46 (V): C 173.806 173.806 173.572 0.234 RESID 46 (V): CA 62.300 62.300 63.571 -1.271 RESID 46 (V): CB 31.521 31.521 31.354 0.167 RESID 46 (V): H 7.489 7.489 8.351 -0.862 RESID 47 (S): N 117.185 117.185 113.716 3.469 RESID 47 (S): HA 4.401 4.401 4.530 -0.129 RESID 47 (S): C 172.074 172.074 174.079 -2.005 RESID 47 (S): CA 58.133 58.133 58.434 -0.301 RESID 47 (S): CB 63.468 63.468 63.920 -0.452 RESID 47 (S): H 7.728 7.728 8.022 -0.294 RESID 48 (N): N 121.049 121.049 122.790 -1.741 RESID 48 (N): HA 4.590 4.590 4.682 -0.092 RESID 48 (N): CA 53.600 53.600 54.368 -0.768 RESID 48 (N): CB 38.641 38.641 38.874 -0.233 RESID 48 (N): H 8.228 8.228 8.570 -0.342 RESID 49 (D): N 120.276 120.276 118.040 2.236 RESID 49 (D): HA 4.530 4.530 4.608 -0.078 RESID 49 (D): CA 54.202 54.202 54.659 -0.457 RESID 49 (D): CB 40.374 40.374 42.005 -1.631 RESID 49 (D): H 8.192 8.192 8.122 0.070 RESID 50 (K): N 120.660 120.660 121.369 -0.709 RESID 50 (K): HA 4.200 4.200 4.364 -0.164 RESID 50 (K): C 173.474 173.474 176.812 -3.338 RESID 50 (K): CA 56.300 56.300 55.501 0.799 RESID 50 (K): CB 32.034 32.034 33.012 -0.978 RESID 50 (K): H 8.003 8.003 8.013 -0.010 RESID 51 (R): N 121.278 121.278 122.563 -1.285 RESID 51 (R): HA 4.200 4.200 4.073 0.127 RESID 51 (R): C 173.303 173.303 176.067 -2.764 RESID 51 (R): CA 56.283 56.283 58.371 -2.088 RESID 51 (R): CB 30.238 30.238 30.571 -0.333 RESID 51 (R): H 8.091 8.091 8.604 -0.513 RESID 52 (D): N 121.185 121.185 111.803 9.382 RESID 52 (D): HA 4.615 4.615 4.599 0.016 RESID 52 (D): C 173.777 173.777 176.879 -3.102 RESID 52 (D): CA 53.979 53.979 55.098 -1.119 RESID 52 (D): CB 40.245 40.245 40.731 -0.486 RESID 52 (D): H 8.261 8.261 8.004 0.257 RESID 53 (V): N 121.902 121.902 121.170 0.732 RESID 53 (V): HA 3.950 3.950 4.072 -0.122 RESID 53 (V): C 173.279 173.279 177.021 -3.742 RESID 53 (V): CA 63.176 63.176 64.237 -1.061 RESID 53 (V): CB 32.099 32.099 31.958 0.141 RESID 53 (V): H 7.997 7.997 8.125 -0.128 RESID 54 (K): N 123.522 123.522 121.294 2.228 RESID 54 (K): HA 4.260 4.260 4.156 0.104 RESID 54 (K): C 174.481 174.481 178.723 -4.242 RESID 54 (K): CA 56.347 56.347 59.382 -3.035 RESID 54 (K): CB 32.099 32.099 31.936 0.163 RESID 54 (K): H 8.054 8.054 8.428 -0.374 RESID 55 (V): N 120.647 120.647 118.275 2.372 RESID 55 (V): HA 3.947 3.947 3.956 -0.009 RESID 55 (V): C 174.955 174.955 178.020 -3.065 RESID 55 (V): CA 64.600 64.600 65.483 -0.883 RESID 55 (V): CB 31.877 31.877 30.966 0.911 RESID 55 (V): H 8.225 8.225 8.151 0.074 RESID 56 (S): N 117.785 117.785 116.210 1.575 RESID 56 (S): HA 4.390 4.390 4.217 0.173 RESID 56 (S): C 172.300 172.300 176.476 -4.176 RESID 56 (S): CA 60.000 60.000 61.820 -1.820 RESID 56 (S): CB 62.879 62.879 62.928 -0.049 RESID 56 (S): H 8.260 8.260 7.636 0.624 RESID 57 (L): N 123.318 123.318 122.295 1.023 RESID 57 (L): HA 4.090 4.090 4.181 -0.091 RESID 57 (L): C 175.932 175.932 178.335 -2.403 RESID 57 (L): CA 57.502 57.502 57.849 -0.347 RESID 57 (L): CB 41.721 41.721 40.819 0.902 RESID 57 (L): H 8.091 8.091 8.135 -0.044 RESID 58 (F): N 118.020 118.020 119.229 -1.209 RESID 58 (F): HA 4.330 4.330 3.898 0.432 RESID 58 (F): C 174.912 174.912 177.882 -2.970 RESID 58 (F): CA 60.600 60.600 61.828 -1.228 RESID 58 (F): CB 38.552 38.552 38.797 -0.245 RESID 58 (F): H 8.066 8.066 8.538 -0.472 RESID 59 (T): N 115.324 115.324 115.561 -0.237 RESID 59 (T): HA 4.310 4.310 4.231 0.079 RESID 59 (T): C 173.380 173.380 176.550 -3.170 RESID 59 (T): CA 66.313 66.313 67.106 -0.793 RESID 59 (T): CB 67.700 67.700 68.761 -1.061 RESID 59 (T): H 8.287 8.287 8.553 -0.266 RESID 60 (A): N 123.621 123.621 124.885 -1.264 RESID 60 (A): HA 4.280 4.280 4.133 0.147 RESID 60 (A): C 176.978 176.978 180.176 -3.198 RESID 60 (A): CA 55.100 55.100 55.287 -0.187 RESID 60 (A): CB 17.728 17.728 18.256 -0.528 RESID 60 (A): H 7.983 7.983 8.209 -0.226 RESID 61 (F): N 118.520 118.520 116.743 1.777 RESID 61 (F): HA 4.260 4.260 4.320 -0.060 RESID 61 (F): C 175.369 175.369 177.604 -2.235 RESID 61 (F): CA 60.179 60.179 60.553 -0.374 RESID 61 (F): CB 38.706 38.706 38.679 0.027 RESID 61 (F): H 8.007 8.007 9.013 -1.006 RESID 62 (F): N 122.314 122.314 121.039 1.275 RESID 62 (F): HA 4.000 4.000 4.193 -0.193 RESID 62 (F): C 174.697 174.697 177.730 -3.033 RESID 62 (F): CA 60.517 60.517 60.325 0.192 RESID 62 (F): CB 38.770 38.770 38.850 -0.080 RESID 62 (F): H 8.546 8.546 7.539 1.007 RESID 63 (L): N 119.399 119.399 119.910 -0.511 RESID 63 (L): HA 3.870 3.870 4.006 -0.136 RESID 63 (L): C 175.774 175.774 179.012 -3.238 RESID 63 (L): CA 56.925 56.925 57.670 -0.745 RESID 63 (L): CB 41.207 41.207 40.683 0.524 RESID 63 (L): H 8.396 8.396 9.003 -0.607 RESID 64 (A): N 120.221 120.221 121.490 -1.269 RESID 64 (A): HA 3.960 3.960 3.963 -0.003 RESID 64 (A): C 177.267 177.267 179.711 -2.444 RESID 64 (A): CA 54.600 54.600 55.429 -0.829 RESID 64 (A): CB 17.784 17.784 18.002 -0.218 RESID 64 (A): H 8.025 8.025 8.333 -0.308 RESID 65 (T): N 113.648 113.648 114.039 -0.391 RESID 65 (T): HA 3.980 3.980 4.139 -0.159 RESID 65 (T): CA 66.291 66.291 65.844 0.447 RESID 65 (T): CB 67.914 67.914 68.875 -0.961 RESID 65 (T): H 7.717 7.717 7.841 -0.124 RESID 66 (I): N 120.291 120.291 121.876 -1.585 RESID 66 (I): HA 3.740 3.740 3.747 -0.007 RESID 66 (I): C 174.951 174.951 177.434 -2.483 RESID 66 (I): CA 64.880 64.880 64.540 0.340 RESID 66 (I): CB 37.166 37.166 38.295 -1.129 RESID 66 (I): H 7.738 7.738 8.250 -0.512 RESID 67 (M): N 117.618 117.618 117.142 0.476 RESID 67 (M): HA 4.220 4.220 4.294 -0.074 RESID 67 (M): C 175.142 175.142 177.129 -1.987 RESID 67 (M): CA 56.723 56.723 58.188 -1.466 RESID 67 (M): CB 31.951 31.951 33.842 -1.891 RESID 67 (M): H 7.823 7.823 8.504 -0.681 RESID 68 (G): N 107.110 107.110 103.694 3.416 RESID 68 (G): C 172.260 172.260 174.402 -2.142 RESID 68 (G): CA 45.800 45.800 44.828 0.972 RESID 68 (G): H 7.937 7.937 7.970 -0.033 RESID 69 (V): N 120.431 120.431 119.682 0.749 RESID 69 (V): HA 4.220 4.220 4.072 0.148 RESID 69 (V): CA 63.900 63.900 62.316 1.584 RESID 69 (V): CB 31.506 31.506 32.732 -1.226 RESID 69 (V): H 7.697 7.697 8.656 -0.959 RESID 70 (R): N 121.420 121.420 119.702 1.718 RESID 70 (R): HA 3.810 3.810 4.233 -0.423 RESID 70 (R): CA 56.400 56.400 57.115 -0.715 RESID 70 (R): CB 30.097 30.097 30.985 -0.888 RESID 70 (R): H 7.889 7.889 7.468 0.421 RESID 71 (F): N 119.949 119.949 122.212 -2.263 RESID 71 (F): HA 4.510 4.510 4.520 -0.010 RESID 71 (F): CA 58.600 58.600 58.751 -0.151 RESID 71 (F): CB 39.145 39.145 40.740 -1.595 RESID 71 (F): H 8.101 8.101 8.502 -0.401 RESID 72 (K): N 122.193 122.193 121.545 0.648 RESID 72 (K): CA 56.800 56.800 56.088 0.712 RESID 72 (K): CB 32.322 32.322 34.839 -2.517 RESID 72 (K): H 8.090 8.090 8.207 -0.117 RESID 73 (R): N 119.650 119.650 122.962 -3.312 RESID 73 (R): CA 56.089 56.089 57.070 -0.981 RESID 73 (R): CB 30.171 30.171 29.227 0.944 RESID 73 (R): H 8.052 8.052 8.405 -0.353 RESID 74 (S): N 115.734 115.734 118.079 -2.345 RESID 74 (S): CA 58.355 58.355 57.749 0.606 RESID 74 (S): CB 63.404 63.404 65.316 -1.912 RESID 74 (S): H 7.912 7.912 7.971 -0.059 RESID 75 (K): N 122.370 122.370 125.440 -3.070 RESID 75 (K): CA 56.135 56.135 57.985 -1.850 RESID 75 (K): CB 32.175 32.175 32.079 0.096 RESID 75 (K): H 8.067 8.067 8.809 -0.742 RESID 77 (I): N 119.592 119.592 117.199 2.393 RESID 77 (I): HA 3.810 3.810 4.011 -0.201 RESID 77 (I): CA 64.900 64.900 62.021 2.879 RESID 77 (I): CB 39.145 39.145 38.545 0.600 RESID 77 (I): H 7.837 7.837 8.647 -0.810 RESID 78 (M): N 121.645 121.645 119.436 2.209 RESID 78 (M): CA 52.982 52.982 59.887 -6.905 RESID 78 (M): CB 32.173 32.173 30.835 1.338 RESID 78 (M): H 7.950 7.950 8.314 -0.364 RESID 79 (P): HA 4.140 4.140 4.331 -0.191 RESID 79 (P): C 173.921 173.921 177.990 -4.069 RESID 79 (P): CA 62.800 62.800 64.797 -1.998 RESID 79 (P): CB 31.136 31.136 31.595 -0.459 RESID 80 (A): N 124.431 124.431 119.313 5.118 RESID 80 (A): HA 4.400 4.400 3.901 0.499 RESID 80 (A): C 176.234 176.234 179.651 -3.417 RESID 80 (A): CA 53.300 53.300 54.312 -1.012 RESID 80 (A): CB 18.498 18.498 16.976 1.522 RESID 80 (A): H 8.320 8.320 8.535 -0.215 RESID 81 (G): N 106.834 106.834 106.853 -0.019 RESID 81 (G): C 172.398 172.398 175.754 -3.356 RESID 81 (G): CA 45.600 45.600 46.479 -0.879 RESID 81 (G): H 8.458 8.458 8.641 -0.183 RESID 82 (L): N 121.043 121.043 122.008 -0.965 RESID 82 (L): HA 4.200 4.200 4.075 0.125 RESID 82 (L): C 174.783 174.783 178.733 -3.950 RESID 82 (L): CA 56.300 56.300 58.285 -1.985 RESID 82 (L): CB 42.106 42.106 41.771 0.335 RESID 82 (L): H 7.687 7.687 8.230 -0.543 RESID 83 (V): N 114.737 114.737 115.262 -0.525 RESID 83 (V): HA 3.980 3.980 3.630 0.350 RESID 83 (V): C 173.634 173.634 177.620 -3.986 RESID 83 (V): CA 62.400 62.400 66.174 -3.774 RESID 83 (V): CB 31.585 31.585 31.074 0.511 RESID 83 (V): H 7.602 7.602 7.787 -0.185 RESID 84 (A): N 124.320 124.320 121.350 2.970 RESID 84 (A): HA 4.150 4.150 4.028 0.122 RESID 84 (A): C 175.746 175.746 179.706 -3.960 RESID 84 (A): CA 53.300 53.300 55.367 -2.067 RESID 84 (A): CB 18.241 18.241 17.900 0.341 RESID 84 (A): H 7.891 7.891 8.252 -0.361 RESID 85 (G): N 106.807 106.807 107.030 -0.223 RESID 85 (G): C 171.752 171.752 175.968 -4.216 RESID 85 (G): CA 45.249 45.249 46.502 -1.253 RESID 85 (G): H 8.204 8.204 8.176 0.028 RESID 86 (L): N 121.266 121.266 122.519 -1.253 RESID 86 (L): HA 4.380 4.380 4.153 0.227 RESID 86 (L): C 173.702 173.702 178.883 -5.181 RESID 86 (L): CA 55.000 55.000 57.559 -2.559 RESID 86 (L): CB 42.298 42.298 41.120 1.178 RESID 86 (L): H 7.718 7.718 7.943 -0.225 RESID 87 (S): N 115.658 115.658 115.354 0.304 RESID 87 (S): HA 4.370 4.370 4.203 0.167 RESID 87 (S): C 172.479 172.479 176.859 -4.380 RESID 87 (S): CA 57.200 57.200 61.807 -4.607 RESID 87 (S): CB 64.174 64.174 63.124 1.050 RESID 87 (S): H 7.659 7.659 8.185 -0.526 RESID 88 (L): N 123.720 123.720 122.790 0.930 RESID 88 (L): HA 4.600 4.600 4.022 0.578 RESID 88 (L): C 175.932 175.932 178.986 -3.054 RESID 88 (L): CA 57.600 57.600 57.953 -0.353 RESID 88 (L): CB 41.400 41.400 42.062 -0.662 RESID 88 (L): H 8.733 8.733 8.121 0.612 RESID 89 (M): N 116.684 116.684 119.425 -2.741 RESID 89 (M): HA 4.280 4.280 4.181 0.099 RESID 89 (M): C 175.789 175.789 177.933 -2.144 RESID 89 (M): CA 56.915 56.915 58.813 -1.898 RESID 89 (M): CB 31.007 31.007 32.776 -1.769 RESID 89 (M): H 8.342 8.342 8.269 0.073 RESID 90 (M): N 119.182 119.182 118.021 1.161 RESID 90 (M): HA 4.110 4.110 4.246 -0.136 RESID 90 (M): C 175.588 175.588 178.678 -3.090 RESID 90 (M): CA 57.951 57.951 58.556 -0.605 RESID 90 (M): CB 32.226 32.226 31.982 0.244 RESID 90 (M): H 7.720 7.720 8.171 -0.451 RESID 91 (I): N 119.077 119.077 120.369 -1.292 RESID 91 (I): HA 4.110 4.110 3.996 0.114 RESID 91 (I): C 174.634 174.634 176.818 -2.184 RESID 91 (I): CA 64.100 64.100 64.328 -0.228 RESID 91 (I): CB 37.143 37.143 38.901 -1.758 RESID 91 (I): H 7.662 7.662 8.199 -0.537 RESID 92 (L): N 119.646 119.646 118.747 0.899 RESID 92 (L): HA 4.530 4.530 4.231 0.299 RESID 92 (L): C 175.430 175.430 177.686 -2.256 RESID 92 (L): CA 57.800 57.800 57.262 0.538 RESID 92 (L): CB 40.758 40.758 41.498 -0.740 RESID 92 (L): H 8.142 8.142 7.661 0.481 RESID 93 (R): N 116.394 116.394 118.108 -1.714 RESID 93 (R): HA 4.140 4.140 4.452 -0.312 RESID 93 (R): C 175.961 175.961 178.317 -2.356 RESID 93 (R): CA 59.100 59.100 57.924 1.176 RESID 93 (R): CB 29.404 29.404 31.388 -1.984 RESID 93 (R): H 7.893 7.893 8.226 -0.333 RESID 94 (L): N 119.114 119.114 122.273 -3.159 RESID 94 (L): HA 4.110 4.110 4.155 -0.045 RESID 94 (L): C 175.889 175.889 178.883 -2.994 RESID 94 (L): CA 57.300 57.300 57.459 -0.159 RESID 94 (L): CB 41.296 41.296 41.897 -0.601 RESID 94 (L): H 7.622 7.622 7.967 -0.345 RESID 95 (V): N 117.704 117.704 120.130 -2.426 RESID 95 (V): HA 3.530 3.530 3.779 -0.249 RESID 95 (V): C 175.042 175.042 177.175 -2.133 RESID 95 (V): CA 66.419 66.419 65.881 0.538 RESID 95 (V): CB 31.357 31.357 31.649 -0.292 RESID 95 (V): H 8.026 8.026 7.700 0.326 RESID 96 (L): N 117.185 117.185 115.078 2.107 RESID 96 (L): HA 3.980 3.980 4.643 -0.663 RESID 96 (L): C 176.579 176.579 176.657 -0.078 RESID 96 (L): CA 56.800 56.800 53.950 2.850 RESID 96 (L): CB 40.951 40.951 41.847 -0.896 RESID 96 (L): H 7.893 7.893 7.786 0.107 RESID 97 (L): N 118.471 118.471 120.006 -1.535 RESID 97 (L): HA 4.180 4.180 3.947 0.233 RESID 97 (L): C 175.802 175.802 176.132 -0.330 RESID 97 (L): CA 56.300 56.300 55.389 0.911 RESID 97 (L): CB 41.592 41.592 40.341 1.251 RESID 97 (L): H 7.545 7.545 7.616 -0.071 RESID 98 (L): N 118.162 118.162 113.442 4.720 RESID 98 (L): HA 4.230 4.230 3.843 0.387 RESID 98 (L): C 174.174 174.174 176.912 -2.738 RESID 98 (L): CA 56.283 56.283 55.280 1.003 RESID 98 (L): CB 42.362 42.362 39.235 3.127 RESID 98 (L): H 7.688 7.688 7.661 0.027 N HA C CA CB H RESID 3 (L): -0.610 ----- -3.206 0.620 -0.278 0.388 RESID 4 (I): 1.362 -0.114 -2.450 0.836 -0.684 0.099 RESID 5 (G): 1.070 ----- -1.585 0.260 ----- -0.120 RESID 6 (F): -1.032 0.212 -2.089 -1.855 0.248 -0.622 RESID 7 (G): 1.588 ----- -3.827 -0.306 ----- 0.065 RESID 8 (Y): -1.577 0.033 -3.417 -0.030 -0.461 0.512 RESID 9 (A): -0.075 -0.058 -0.773 0.441 -0.461 -0.410 RESID 10 (A): -1.291 -0.026 -3.286 -0.385 -0.727 0.240 RESID 11 (L): 2.090 -0.055 -2.166 -0.147 0.235 -0.078 RESID 12 (V): -2.427 0.050 -1.973 -1.105 0.408 -0.224 RESID 13 (T): 1.659 0.622 -2.898 -0.281 -0.742 -0.210 RESID 14 (F): -1.161 0.147 -2.514 -1.479 -0.303 0.149 RESID 15 (G): 1.751 ----- -4.020 -0.273 ----- -0.581 RESID 16 (S): -2.027 -0.141 ----- -1.140 -0.250 -0.041 RESID 17 (I): -0.433 -0.064 -4.105 -1.480 0.596 -0.616 RESID 18 (F): -2.893 0.253 -3.814 -1.790 0.035 -0.578 RESID 19 (G): 0.653 ----- -2.723 0.231 ----- 0.092 RESID 20 (Y): -0.412 0.228 -3.076 0.398 1.033 0.090 RESID 21 (K): -1.996 0.328 -2.663 -1.404 -0.553 -0.282 RESID 22 (R): -4.837 ----- -2.515 -0.388 0.095 -0.644 RESID 23 (R): -0.521 0.015 -2.992 -0.410 0.163 -0.508 RESID 24 (G): 2.781 ----- -1.455 0.745 ----- 0.533 RESID 25 (G): 0.948 ----- -2.538 0.010 ----- 0.203 RESID 26 (V): -0.963 -0.072 0.399 -0.007 0.093 0.088 RESID 27 (P): ----- ----- 1.876 -0.616 ----- ----- RESID 28 (S): 3.223 -0.169 ----- 1.008 ----- -0.240 RESID 29 (L): 2.860 0.074 -2.291 -0.411 1.076 0.244 RESID 30 (I): -2.191 0.508 -0.896 0.471 -0.038 -0.466 RESID 31 (A): -0.551 0.003 -2.372 0.482 -0.223 -0.136 RESID 32 (G): -3.793 ----- -1.589 -0.329 ----- 0.018 RESID 33 (L): -0.116 -0.101 -2.400 -1.693 -0.312 -0.173 RESID 34 (F): 0.948 0.138 -3.249 -1.514 0.135 0.092 RESID 35 (V): -0.350 0.153 -2.334 -2.468 0.350 -0.140 RESID 36 (G): 2.027 ----- -1.859 -1.179 ----- -0.526 RESID 37 (C): -1.152 0.013 -2.969 -0.448 32.874 0.408 RESID 38 (L): 1.490 0.151 -1.762 -1.341 0.510 -0.228 RESID 39 (A): 0.158 0.124 -1.849 -1.388 -0.209 0.108 RESID 40 (G): 0.235 ----- -3.095 -1.423 ----- -0.332 RESID 41 (Y): -0.975 -0.409 -3.529 -1.534 -0.425 -0.533 RESID 42 (G): -0.246 ----- -2.409 0.861 ----- 0.133 RESID 43 (A): -2.271 0.170 -2.004 -0.947 -0.899 0.032 RESID 44 (Y): 3.765 0.159 -1.450 -0.394 1.747 -0.479 RESID 45 (R): 2.018 -0.222 -0.876 -0.809 -0.808 -0.115 RESID 46 (V): 0.011 0.323 0.234 -1.271 0.167 -0.862 RESID 47 (S): 3.469 -0.129 -2.005 -0.301 -0.452 -0.294 RESID 48 (N): -1.741 -0.092 ----- -0.768 -0.233 -0.342 RESID 49 (D): 2.236 -0.078 ----- -0.457 -1.631 0.070 RESID 50 (K): -0.709 -0.164 -3.338 0.799 -0.978 -0.010 RESID 51 (R): -1.285 0.127 -2.764 -2.088 -0.333 -0.513 RESID 52 (D): 9.382 0.016 -3.102 -1.119 -0.486 0.257 RESID 53 (V): 0.732 -0.122 -3.742 -1.061 0.141 -0.128 RESID 54 (K): 2.228 0.104 -4.242 -3.035 0.163 -0.374 RESID 55 (V): 2.372 -0.009 -3.065 -0.883 0.911 0.074 RESID 56 (S): 1.575 0.173 -4.176 -1.820 -0.049 0.624 RESID 57 (L): 1.023 -0.091 -2.403 -0.347 0.902 -0.044 RESID 58 (F): -1.209 0.432 -2.970 -1.228 -0.245 -0.472 RESID 59 (T): -0.237 0.079 -3.170 -0.793 -1.061 -0.266 RESID 60 (A): -1.264 0.147 -3.198 -0.187 -0.528 -0.226 RESID 61 (F): 1.777 -0.060 -2.235 -0.374 0.027 -1.006 RESID 62 (F): 1.275 -0.193 -3.033 0.192 -0.080 1.007 RESID 63 (L): -0.511 -0.136 -3.238 -0.745 0.524 -0.607 RESID 64 (A): -1.269 -0.003 -2.444 -0.829 -0.218 -0.308 RESID 65 (T): -0.391 -0.159 ----- 0.447 -0.961 -0.124 RESID 66 (I): -1.585 -0.007 -2.483 0.340 -1.129 -0.512 RESID 67 (M): 0.476 -0.074 -1.987 -1.466 -1.891 -0.681 RESID 68 (G): 3.416 ----- -2.142 0.972 ----- -0.033 RESID 69 (V): 0.749 0.148 ----- 1.584 -1.226 -0.959 RESID 70 (R): 1.718 -0.423 ----- -0.715 -0.888 0.421 RESID 71 (F): -2.263 -0.010 ----- -0.151 -1.595 -0.401 RESID 72 (K): 0.648 ----- ----- 0.712 -2.517 -0.117 RESID 73 (R): -3.312 ----- ----- -0.981 0.944 -0.353 RESID 74 (S): -2.345 ----- ----- 0.606 -1.912 -0.059 RESID 75 (K): -3.070 ----- ----- -1.850 0.096 -0.742 RESID 77 (I): 2.393 -0.201 ----- 2.879 0.600 -0.810 RESID 78 (M): 2.209 ----- ----- -6.905 1.338 -0.364 RESID 79 (P): ----- -0.191 -4.069 -1.998 -0.459 ----- RESID 80 (A): 5.118 0.499 -3.417 -1.012 1.522 -0.215 RESID 81 (G): -0.019 ----- -3.356 -0.879 ----- -0.183 RESID 82 (L): -0.965 0.125 -3.950 -1.985 0.335 -0.543 RESID 83 (V): -0.525 0.350 -3.986 -3.774 0.511 -0.185 RESID 84 (A): 2.970 0.122 -3.960 -2.067 0.341 -0.361 RESID 85 (G): -0.223 ----- -4.216 -1.253 ----- 0.028 RESID 86 (L): -1.253 0.227 -5.181 -2.559 1.178 -0.225 RESID 87 (S): 0.304 0.167 -4.380 -4.607 1.050 -0.526 RESID 88 (L): 0.930 0.578 -3.054 -0.353 -0.662 0.612 RESID 89 (M): -2.741 0.099 -2.144 -1.898 -1.769 0.073 RESID 90 (M): 1.161 -0.136 -3.090 -0.605 0.244 -0.451 RESID 91 (I): -1.292 0.114 -2.184 -0.228 -1.758 -0.537 RESID 92 (L): 0.899 0.299 -2.256 0.538 -0.740 0.481 RESID 93 (R): -1.714 -0.312 -2.356 1.176 -1.984 -0.333 RESID 94 (L): -3.159 -0.045 -2.994 -0.159 -0.601 -0.345 RESID 95 (V): -2.426 -0.249 -2.133 0.538 -0.292 0.326 RESID 96 (L): 2.107 -0.663 -0.078 2.850 -0.896 0.107 RESID 97 (L): -1.535 0.233 -0.330 0.911 1.251 -0.071 RESID 98 (L): 4.720 0.387 -2.738 1.003 3.127 0.027 DATA CS_STAT_INFO N RMS: 2.171 ppm Count: 94 Average Difference: -0.162 +/- 2.177 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 100 Average Difference: -0.044 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 2.843 ppm Count: 81 Average Difference: 2.594 +/- 1.171 ppm DATA CS_STAT_INFO CA RMS: 1.494 ppm Count: 96 Average Difference: 0.608 +/- 1.372 ppm DATA CS_STAT_INFO CB RMS: 3.785 ppm Count: 81 Average Difference: -0.211 +/- 3.803 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 94 Average Difference: 0.168 +/- 0.374 ppm