REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2fh0_1_A DATA FIRST_RESID 36 DATA SEQUENCE GENSAPVGAA IANFLEPQAL ERLSRVALVR RDRAQAVETY LKKLIATNNV DATA SEQUENCE THKITEAEIV SILNGIAKQQ NSQNNSKIIF E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 36 G HA2 0.000 nan 3.960 nan 0.000 0.244 36 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 36 G C 0.000 174.905 174.900 0.008 0.000 0.946 36 G CA 0.000 45.104 45.100 0.007 0.000 0.502 37 E N -1.199 119.006 120.200 0.007 0.000 8.077 37 E HA -0.327 4.027 4.350 0.007 0.000 0.162 37 E C -1.101 175.506 176.600 0.011 0.000 1.458 37 E CA 0.527 56.932 56.400 0.008 0.000 2.527 37 E CB 0.100 29.804 29.700 0.007 0.000 1.500 37 E HN 0.171 8.535 8.360 0.006 0.000 0.455 38 N N 0.154 118.861 118.700 0.012 0.000 2.558 38 N HA 0.053 4.805 4.740 0.020 0.000 0.281 38 N C 0.010 175.528 175.510 0.014 0.000 1.219 38 N CA -0.034 53.026 53.050 0.016 0.000 0.942 38 N CB -0.359 38.138 38.487 0.017 0.000 1.241 38 N HN 0.105 8.491 8.380 0.010 0.000 0.511 39 S N 2.085 117.792 115.700 0.012 0.000 2.345 39 S HA -0.205 4.270 4.470 0.007 0.000 0.220 39 S C 0.409 175.016 174.600 0.010 0.000 1.031 39 S CA 1.402 59.607 58.200 0.009 0.000 0.996 39 S CB 0.229 63.434 63.200 0.008 0.000 0.882 39 S HN -0.166 8.068 8.310 0.012 0.084 0.445 40 A N 3.035 125.863 122.820 0.014 0.000 2.237 40 A HA -0.181 4.150 4.320 0.019 0.000 0.281 40 A C -1.762 175.827 177.584 0.008 0.000 1.414 40 A CA -0.072 51.974 52.037 0.015 0.000 0.733 40 A CB -1.293 17.717 19.000 0.016 0.000 1.168 40 A HN 0.301 8.460 8.150 0.016 0.000 0.347 41 P HA -0.284 4.137 4.420 0.003 0.000 0.213 41 P C -0.345 176.956 177.300 0.002 0.000 1.170 41 P CA 1.938 65.041 63.100 0.004 0.000 0.902 41 P CB 0.537 32.240 31.700 0.006 0.000 0.789 42 V N -9.509 110.407 119.914 0.003 0.000 3.506 42 V HA 0.135 4.252 4.120 -0.005 0.000 0.192 42 V C 0.729 176.824 176.094 0.002 0.000 1.522 42 V CA 0.449 62.748 62.300 -0.001 0.000 1.124 42 V CB -0.119 31.704 31.823 -0.001 0.000 1.112 42 V HN -0.614 7.580 8.190 0.007 0.000 0.532 43 G N -0.896 107.909 108.800 0.009 0.000 2.921 43 G HA2 0.149 4.116 3.960 0.012 0.000 0.213 43 G HA3 0.149 4.118 3.960 0.016 0.000 0.213 43 G C 0.620 175.535 174.900 0.025 0.000 1.143 43 G CA 0.095 45.204 45.100 0.015 0.000 0.764 43 G HN -0.048 8.248 8.290 0.009 0.000 0.542 44 A N 2.053 124.887 122.820 0.024 0.000 1.930 44 A HA -0.138 4.203 4.320 0.034 0.000 0.217 44 A C 1.814 179.427 177.584 0.049 0.000 1.175 44 A CA 2.240 54.296 52.037 0.032 0.000 0.627 44 A CB -0.288 18.727 19.000 0.025 0.000 0.815 44 A HN 0.229 8.390 8.150 0.018 0.000 0.443 45 A N -1.203 121.642 122.820 0.042 0.000 1.902 45 A HA -0.202 4.165 4.320 0.078 0.000 0.217 45 A C 0.973 178.614 177.584 0.094 0.000 1.181 45 A CA 2.887 54.959 52.037 0.059 0.000 0.623 45 A CB -0.986 18.025 19.000 0.019 0.000 0.818 45 A HN 0.319 8.485 8.150 0.026 0.000 0.443 46 I N -5.426 115.179 120.570 0.058 0.000 2.852 46 I HA -0.156 4.064 4.170 0.083 0.000 0.264 46 I C 1.730 177.924 176.117 0.128 0.000 1.179 46 I CA 1.249 62.594 61.300 0.075 0.000 1.480 46 I CB -0.216 37.794 38.000 0.017 0.000 1.111 46 I HN -0.601 7.630 8.210 0.034 0.000 0.441 47 A N 1.292 124.167 122.820 0.092 0.000 1.972 47 A HA -0.290 4.076 4.320 0.076 0.000 0.219 47 A C 1.558 179.195 177.584 0.088 0.000 1.169 47 A CA 2.921 55.006 52.037 0.079 0.000 0.635 47 A CB -0.632 18.399 19.000 0.052 0.000 0.810 47 A HN 0.107 8.207 8.150 0.071 0.092 0.446 48 N N -4.280 114.484 118.700 0.107 0.000 2.467 48 N HA -0.161 4.601 4.740 0.036 0.000 0.184 48 N C -0.077 175.468 175.510 0.059 0.000 1.106 48 N CA 1.101 54.193 53.050 0.071 0.000 0.892 48 N CB 0.222 38.746 38.487 0.061 0.000 0.969 48 N HN -0.597 7.835 8.380 0.122 0.021 0.454 49 F N -0.287 119.671 119.950 0.012 0.000 2.798 49 F HA 0.011 4.547 4.527 0.015 0.000 0.291 49 F C -2.021 173.798 175.800 0.033 0.000 1.174 49 F CA -0.290 57.721 58.000 0.017 0.000 1.392 49 F CB 0.340 39.343 39.000 0.006 0.000 0.966 49 F HN -0.664 7.622 8.300 0.298 0.193 0.509 50 L N -3.598 117.692 121.223 0.111 0.000 2.250 50 L HA 0.426 4.836 4.340 0.117 0.000 0.252 50 L C -1.021 175.870 176.870 0.036 0.000 1.054 50 L CA -1.633 53.261 54.840 0.090 0.000 0.856 50 L CB 4.138 46.252 42.059 0.091 0.000 1.443 50 L HN -0.872 7.300 8.230 0.070 0.099 0.427 51 E N -0.917 119.305 120.200 0.036 0.000 2.212 51 E HA 0.473 4.825 4.350 0.004 0.000 0.270 51 E C -1.095 175.514 176.600 0.016 0.000 0.956 51 E CA -2.728 53.682 56.400 0.017 0.000 0.825 51 E CB 1.438 31.148 29.700 0.017 0.000 1.167 51 E HN -0.026 8.364 8.360 0.049 0.000 0.400 52 P HA -0.198 4.228 4.420 0.010 0.000 0.216 52 P C 1.473 178.778 177.300 0.009 0.000 1.153 52 P CA 2.785 65.890 63.100 0.008 0.000 0.848 52 P CB 0.310 32.012 31.700 0.003 0.000 0.787 53 Q N -2.695 117.110 119.800 0.007 0.000 2.079 53 Q HA -0.277 4.066 4.340 0.005 0.000 0.200 53 Q C 2.446 178.451 176.000 0.009 0.000 0.974 53 Q CA 3.026 58.833 55.803 0.006 0.000 0.840 53 Q CB -0.623 28.117 28.738 0.004 0.000 0.898 53 Q HN 0.301 8.575 8.270 0.006 0.000 0.430 54 A N 0.021 122.849 122.820 0.013 0.000 1.930 54 A HA -0.181 4.146 4.320 0.012 0.000 0.217 54 A C 2.014 179.609 177.584 0.020 0.000 1.175 54 A CA 2.340 54.387 52.037 0.017 0.000 0.627 54 A CB -0.939 18.076 19.000 0.026 0.000 0.815 54 A HN -0.214 7.944 8.150 0.014 0.000 0.443 55 L N -1.287 119.949 121.223 0.022 0.000 2.012 55 L HA -0.478 3.879 4.340 0.029 0.000 0.210 55 L C 2.188 179.069 176.870 0.017 0.000 1.073 55 L CA 3.400 58.254 54.840 0.023 0.000 0.748 55 L CB -0.035 42.038 42.059 0.024 0.000 0.891 55 L HN 0.301 8.442 8.230 0.021 0.101 0.431 56 E N -1.916 118.292 120.200 0.013 0.000 2.118 56 E HA -0.428 3.928 4.350 0.010 0.000 0.195 56 E C 2.341 178.946 176.600 0.008 0.000 0.992 56 E CA 3.188 59.594 56.400 0.009 0.000 0.804 56 E CB -0.240 29.464 29.700 0.007 0.000 0.741 56 E HN -0.698 7.669 8.360 0.012 0.000 0.458 57 R N -0.841 119.664 120.500 0.008 0.000 2.073 57 R HA -0.252 4.090 4.340 0.004 0.000 0.234 57 R C 2.306 178.609 176.300 0.006 0.000 1.134 57 R CA 2.557 58.660 56.100 0.005 0.000 0.952 57 R CB -0.267 30.035 30.300 0.004 0.000 0.850 57 R HN -0.770 7.413 8.270 0.009 0.093 0.433 58 L N -1.200 120.028 121.223 0.010 0.000 2.079 58 L HA -0.292 4.052 4.340 0.007 0.000 0.210 58 L C 1.772 178.649 176.870 0.010 0.000 1.081 58 L CA 3.211 58.058 54.840 0.011 0.000 0.752 58 L CB -0.317 41.753 42.059 0.019 0.000 0.896 58 L HN -0.163 8.075 8.230 0.012 0.000 0.433 59 S N -0.913 114.794 115.700 0.011 0.000 2.382 59 S HA -0.370 4.107 4.470 0.011 0.000 0.228 59 S C 2.001 176.605 174.600 0.007 0.000 1.027 59 S CA 4.282 62.488 58.200 0.009 0.000 0.991 59 S CB -0.420 62.786 63.200 0.010 0.000 0.823 59 S HN -0.415 7.801 8.310 0.012 0.101 0.469 60 R N 1.812 122.315 120.500 0.005 0.000 2.066 60 R HA -0.250 4.092 4.340 0.004 0.000 0.232 60 R C 2.077 178.379 176.300 0.003 0.000 1.131 60 R CA 3.023 59.125 56.100 0.003 0.000 0.955 60 R CB -0.063 30.239 30.300 0.002 0.000 0.851 60 R HN -0.710 7.475 8.270 0.006 0.089 0.432 61 V N -0.543 119.372 119.914 0.002 0.000 2.358 61 V HA -0.400 3.720 4.120 -0.000 0.000 0.246 61 V C 0.870 176.965 176.094 0.002 0.000 1.047 61 V CA 3.215 65.515 62.300 0.001 0.000 1.035 61 V CB 0.017 31.839 31.823 -0.001 0.000 0.658 61 V HN -0.199 7.993 8.190 0.003 0.000 0.452 62 A N -1.393 121.430 122.820 0.005 0.000 1.978 62 A HA -0.249 4.237 4.320 0.006 -0.162 0.220 62 A C 1.023 178.610 177.584 0.005 0.000 1.170 62 A CA 2.593 54.634 52.037 0.006 0.000 0.636 62 A CB -0.465 18.540 19.000 0.009 0.000 0.810 62 A HN -0.211 7.942 8.150 0.005 0.000 0.448 63 L N -4.411 116.815 121.223 0.004 0.000 2.083 63 L HA -0.282 4.060 4.340 0.004 0.000 0.209 63 L C 1.348 178.220 176.870 0.003 0.000 1.083 63 L CA 2.149 56.991 54.840 0.004 0.000 0.752 63 L CB 0.000 42.061 42.059 0.003 0.000 0.899 63 L HN -0.652 7.458 8.230 0.004 0.123 0.433 64 V N -4.704 115.211 119.914 0.002 0.000 2.374 64 V HA -0.083 4.038 4.120 0.002 0.000 0.241 64 V C 0.871 176.966 176.094 0.002 0.000 1.034 64 V CA 1.515 63.816 62.300 0.002 0.000 1.037 64 V CB 0.456 32.279 31.823 0.001 0.000 0.682 64 V HN -0.789 7.298 8.190 0.002 0.104 0.463 65 R N 0.716 121.217 120.500 0.002 0.000 2.487 65 R HA 0.303 4.645 4.340 0.002 0.000 0.288 65 R C -0.167 176.135 176.300 0.003 0.000 1.394 65 R CA -1.467 54.635 56.100 0.002 0.000 1.155 65 R CB 0.188 30.488 30.300 0.000 0.000 1.156 65 R HN 0.266 8.434 8.270 0.001 0.104 0.553 66 R N 3.204 123.706 120.500 0.005 0.000 2.120 66 R HA -0.399 3.998 4.340 0.007 -0.053 0.234 66 R C 0.494 176.799 176.300 0.008 0.000 1.123 66 R CA 3.773 59.877 56.100 0.007 0.000 0.975 66 R CB -0.396 29.908 30.300 0.007 0.000 0.866 66 R HN 0.296 8.569 8.270 0.004 0.000 0.446 67 D N -0.260 120.144 120.400 0.007 0.000 2.104 67 D HA -0.258 4.388 4.640 0.010 0.000 0.194 67 D C 2.053 178.358 176.300 0.008 0.000 0.994 67 D CA 4.024 58.028 54.000 0.008 0.000 0.830 67 D CB -0.144 40.659 40.800 0.006 0.000 0.959 67 D HN 0.196 8.548 8.370 0.005 0.021 0.452 68 R N -0.959 119.544 120.500 0.004 0.000 2.073 68 R HA -0.373 3.966 4.340 -0.002 0.000 0.234 68 R C 2.243 178.544 176.300 0.002 0.000 1.134 68 R CA 3.265 59.365 56.100 -0.000 0.000 0.952 68 R CB -0.109 30.188 30.300 -0.005 0.000 0.850 68 R HN -0.681 7.591 8.270 0.003 0.000 0.433 69 A N -1.449 121.375 122.820 0.006 0.000 1.972 69 A HA -0.247 4.079 4.320 0.009 0.000 0.219 69 A C 2.078 179.674 177.584 0.020 0.000 1.169 69 A CA 2.876 54.920 52.037 0.011 0.000 0.635 69 A CB -0.981 18.026 19.000 0.011 0.000 0.810 69 A HN -0.574 7.580 8.150 0.005 0.000 0.446 70 Q N -1.160 118.651 119.800 0.019 0.000 2.084 70 Q HA -0.362 3.993 4.340 0.026 0.000 0.202 70 Q C 2.128 178.150 176.000 0.037 0.000 0.978 70 Q CA 3.429 59.247 55.803 0.025 0.000 0.844 70 Q CB 0.000 28.750 28.738 0.020 0.000 0.898 70 Q HN 0.309 8.469 8.270 0.015 0.118 0.426 71 A N -0.695 122.147 122.820 0.035 0.000 1.969 71 A HA -0.223 4.135 4.320 0.065 0.000 0.218 71 A C 2.326 179.960 177.584 0.083 0.000 1.169 71 A CA 3.150 55.219 52.037 0.054 0.000 0.635 71 A CB -0.833 18.187 19.000 0.034 0.000 0.810 71 A HN -0.438 7.726 8.150 0.024 0.000 0.445 72 V N -1.181 118.762 119.914 0.049 0.000 2.295 72 V HA -0.520 3.615 4.120 0.025 0.000 0.246 72 V C 2.349 178.516 176.094 0.122 0.000 1.049 72 V CA 4.545 66.879 62.300 0.056 0.000 1.024 72 V CB -0.950 30.884 31.823 0.018 0.000 0.648 72 V HN -0.524 7.576 8.190 0.028 0.108 0.447 73 E N -1.436 118.815 120.200 0.084 0.000 2.106 73 E HA -0.287 4.115 4.350 0.087 0.000 0.192 73 E C 2.721 179.367 176.600 0.075 0.000 0.984 73 E CA 3.313 59.760 56.400 0.077 0.000 0.806 73 E CB -0.313 29.417 29.700 0.050 0.000 0.750 73 E HN -0.433 7.963 8.360 0.061 0.000 0.458 74 T N 2.217 116.817 114.554 0.076 0.000 2.904 74 T HA -0.244 4.122 4.350 0.026 0.000 0.267 74 T C 1.684 176.425 174.700 0.070 0.000 1.059 74 T CA 4.869 67.001 62.100 0.055 0.000 1.137 74 T CB 0.262 69.159 68.868 0.047 0.000 0.879 74 T HN -0.030 8.256 8.240 0.077 0.000 0.467 75 Y N 3.405 123.701 120.300 -0.007 0.000 2.145 75 Y HA -0.384 4.159 4.550 -0.012 0.000 0.286 75 Y C 1.148 177.035 175.900 -0.022 0.000 1.145 75 Y CA 3.817 61.913 58.100 -0.008 0.000 1.148 75 Y CB -0.142 38.322 38.460 0.008 0.000 0.981 75 Y HN 0.076 8.309 8.280 0.241 0.191 0.507 76 L N -0.692 120.605 121.223 0.122 0.000 2.017 76 L HA -0.424 3.875 4.340 -0.069 0.000 0.208 76 L C 1.223 177.994 176.870 -0.164 0.000 1.073 76 L CA 3.319 58.153 54.840 -0.011 0.000 0.745 76 L CB -0.267 41.856 42.059 0.108 0.000 0.894 76 L HN -0.298 8.095 8.230 0.272 0.000 0.432 77 K N -2.549 117.789 120.400 -0.104 0.000 2.148 77 K HA -0.391 3.835 4.320 -0.156 0.000 0.204 77 K C 2.288 178.789 176.600 -0.165 0.000 1.050 77 K CA 3.217 59.428 56.287 -0.127 0.000 0.942 77 K CB -0.770 31.690 32.500 -0.066 0.000 0.724 77 K HN -0.575 7.654 8.250 -0.036 0.000 0.446 78 K N 0.446 120.739 120.400 -0.177 0.000 2.026 78 K HA -0.282 3.955 4.320 -0.138 0.000 0.208 78 K C 2.493 178.943 176.600 -0.249 0.000 1.048 78 K CA 3.398 59.572 56.287 -0.189 0.000 0.929 78 K CB -0.141 32.252 32.500 -0.178 0.000 0.713 78 K HN -0.403 7.646 8.250 -0.158 0.106 0.439 79 L N -0.565 120.438 121.223 -0.367 0.000 2.017 79 L HA -0.329 3.827 4.340 -0.306 0.000 0.208 79 L C 2.085 178.773 176.870 -0.304 0.000 1.073 79 L CA 3.612 58.235 54.840 -0.362 0.000 0.745 79 L CB -0.131 41.646 42.059 -0.471 0.000 0.894 79 L HN -0.305 7.653 8.230 -0.454 0.000 0.432 80 I N -2.182 118.180 120.570 -0.345 0.000 2.252 80 I HA -0.508 3.432 4.170 -0.384 0.000 0.245 80 I C 2.112 178.087 176.117 -0.237 0.000 1.102 80 I CA 3.585 64.666 61.300 -0.364 0.000 1.385 80 I CB -0.131 37.569 38.000 -0.501 0.000 1.064 80 I HN -0.419 7.576 8.210 -0.358 0.000 0.414 81 A N -2.373 120.331 122.820 -0.193 0.000 1.969 81 A HA -0.194 4.053 4.320 -0.122 0.000 0.218 81 A C 1.392 178.906 177.584 -0.117 0.000 1.169 81 A CA 2.485 54.442 52.037 -0.134 0.000 0.635 81 A CB -0.514 18.420 19.000 -0.110 0.000 0.810 81 A HN 0.166 8.077 8.150 -0.207 0.115 0.445 82 T N -1.841 112.634 114.554 -0.132 0.000 2.706 82 T HA -0.126 4.171 4.350 -0.087 0.000 0.255 82 T C 0.869 175.508 174.700 -0.102 0.000 1.048 82 T CA 2.595 64.631 62.100 -0.108 0.000 1.153 82 T CB 0.958 69.758 68.868 -0.113 0.000 0.865 82 T HN -0.234 7.894 8.240 -0.161 0.016 0.414 83 N N -6.216 112.410 118.700 -0.123 0.000 2.408 83 N HA -0.099 4.581 4.740 -0.100 0.000 0.332 83 N C -1.208 174.228 175.510 -0.123 0.000 0.852 83 N CA 0.924 53.911 53.050 -0.105 0.000 0.870 83 N CB 0.415 38.858 38.487 -0.074 0.000 2.360 83 N HN 0.163 8.452 8.380 -0.152 0.000 1.062 84 N N 3.256 121.866 118.700 -0.150 0.000 2.396 84 N HA -0.116 4.551 4.740 -0.123 0.000 0.287 84 N C -1.119 174.251 175.510 -0.233 0.000 1.316 84 N CA 1.748 54.694 53.050 -0.172 0.000 0.972 84 N CB -0.187 38.185 38.487 -0.192 0.000 1.341 84 N HN -0.197 8.092 8.380 -0.152 0.000 0.487 85 V N 2.509 122.323 119.914 -0.166 0.000 2.719 85 V HA 0.299 4.296 4.120 -0.205 0.000 0.330 85 V C 0.165 176.263 176.094 0.005 0.000 1.224 85 V CA 0.267 62.493 62.300 -0.124 0.000 1.314 85 V CB 0.410 32.169 31.823 -0.107 0.000 1.416 85 V HN -0.013 8.110 8.190 -0.112 0.000 0.651 86 T N 1.510 116.032 114.554 -0.053 0.000 3.023 86 T HA 0.100 4.496 4.350 0.076 0.000 0.253 86 T C -0.260 174.529 174.700 0.147 0.000 1.038 86 T CA 0.282 62.415 62.100 0.055 0.000 0.962 86 T CB 0.154 69.073 68.868 0.084 0.000 1.018 86 T HN -0.031 8.090 8.240 -0.199 0.000 0.521 87 H N -1.473 117.699 119.070 0.169 0.000 2.967 87 H HA 0.252 4.875 4.556 0.112 0.000 0.318 87 H C -2.082 173.402 175.328 0.259 0.000 1.375 87 H CA -0.858 55.284 56.048 0.157 0.000 1.132 87 H CB 0.716 30.541 29.762 0.104 0.000 1.848 87 H HN -0.675 7.482 8.280 -0.205 0.000 0.524 88 K N -1.888 118.728 120.400 0.360 0.000 2.354 88 K HA 0.267 4.884 4.320 0.494 0.000 0.238 88 K C -0.312 176.486 176.600 0.330 0.000 1.068 88 K CA -0.996 55.493 56.287 0.335 0.000 0.925 88 K CB 2.412 34.973 32.500 0.102 0.000 1.286 88 K HN -0.056 8.375 8.250 0.301 0.000 0.500 89 I N 2.420 123.142 120.570 0.253 0.000 2.306 89 I HA 0.186 4.478 4.170 0.204 0.000 0.288 89 I C -1.299 174.882 176.117 0.107 0.000 1.036 89 I CA -0.638 60.776 61.300 0.190 0.000 1.221 89 I CB -0.665 37.446 38.000 0.185 0.000 1.385 89 I HN -0.054 8.305 8.210 0.248 0.000 0.472 90 T N 2.964 117.563 114.554 0.074 0.000 2.880 90 T HA 0.242 4.688 4.350 0.038 -0.073 0.279 90 T C 0.830 175.544 174.700 0.023 0.000 0.990 90 T CA -2.431 59.693 62.100 0.039 0.000 0.938 90 T CB 2.157 71.040 68.868 0.024 0.000 1.206 90 T HN -0.122 8.165 8.240 0.079 0.000 0.573 91 E N 0.440 120.647 120.200 0.012 0.000 2.118 91 E HA -0.415 3.938 4.350 0.006 0.000 0.195 91 E C 1.752 178.350 176.600 -0.004 0.000 0.992 91 E CA 3.962 60.365 56.400 0.004 0.000 0.804 91 E CB -0.131 29.570 29.700 0.001 0.000 0.741 91 E HN 0.584 8.951 8.360 0.011 0.000 0.458 92 A N -1.439 121.377 122.820 -0.006 0.000 1.897 92 A HA -0.179 4.132 4.320 -0.015 0.000 0.215 92 A C 2.387 179.958 177.584 -0.021 0.000 1.181 92 A CA 2.984 55.012 52.037 -0.014 0.000 0.620 92 A CB -0.729 18.261 19.000 -0.017 0.000 0.821 92 A HN -0.533 7.600 8.150 -0.002 0.015 0.443 93 E N -1.181 119.010 120.200 -0.015 0.000 2.072 93 E HA -0.263 4.063 4.350 -0.039 0.000 0.190 93 E C 2.302 178.879 176.600 -0.039 0.000 0.982 93 E CA 2.728 59.115 56.400 -0.022 0.000 0.803 93 E CB 0.163 29.872 29.700 0.015 0.000 0.755 93 E HN -0.828 7.455 8.360 -0.004 0.075 0.453 94 I N 0.858 121.416 120.570 -0.020 0.000 2.286 94 I HA -0.392 3.746 4.170 -0.053 0.000 0.248 94 I C 1.550 177.640 176.117 -0.045 0.000 1.115 94 I CA 3.688 64.969 61.300 -0.032 0.000 1.392 94 I CB 0.250 38.248 38.000 -0.003 0.000 1.065 94 I HN 0.519 8.621 8.210 -0.000 0.109 0.418 95 V N -0.579 119.315 119.914 -0.033 0.000 2.358 95 V HA -0.590 3.513 4.120 -0.029 0.000 0.246 95 V C 1.291 177.359 176.094 -0.043 0.000 1.047 95 V CA 4.328 66.609 62.300 -0.032 0.000 1.035 95 V CB -0.400 31.410 31.823 -0.022 0.000 0.658 95 V HN -0.507 7.668 8.190 -0.024 0.000 0.452 96 S N 0.363 116.033 115.700 -0.050 0.000 2.355 96 S HA -0.297 4.147 4.470 -0.044 0.000 0.222 96 S C 2.421 176.971 174.600 -0.082 0.000 1.031 96 S CA 3.830 61.996 58.200 -0.056 0.000 0.993 96 S CB -0.090 63.079 63.200 -0.052 0.000 0.859 96 S HN -0.756 7.527 8.310 -0.046 0.000 0.453 97 I N 1.833 122.327 120.570 -0.127 0.000 2.252 97 I HA -0.451 3.599 4.170 -0.199 0.000 0.245 97 I C 1.579 177.611 176.117 -0.142 0.000 1.102 97 I CA 3.749 64.927 61.300 -0.203 0.000 1.385 97 I CB 0.007 37.777 38.000 -0.384 0.000 1.064 97 I HN 0.226 8.364 8.210 -0.119 0.000 0.414 98 L N -0.275 120.888 121.223 -0.099 0.000 2.042 98 L HA -0.483 3.819 4.340 -0.063 0.000 0.210 98 L C 1.989 178.831 176.870 -0.047 0.000 1.076 98 L CA 3.825 58.628 54.840 -0.063 0.000 0.749 98 L CB -0.547 41.487 42.059 -0.042 0.000 0.893 98 L HN 0.160 8.334 8.230 -0.094 0.000 0.432 99 N N -1.435 117.239 118.700 -0.045 0.000 2.223 99 N HA -0.236 4.488 4.740 -0.025 0.000 0.185 99 N C 2.603 178.094 175.510 -0.032 0.000 1.016 99 N CA 3.289 56.320 53.050 -0.032 0.000 0.863 99 N CB -0.110 38.359 38.487 -0.029 0.000 0.983 99 N HN -0.417 7.932 8.380 -0.051 0.000 0.429 100 G N -0.278 108.496 108.800 -0.044 0.000 2.403 100 G HA2 -0.166 3.780 3.960 -0.024 0.000 0.216 100 G HA3 -0.166 3.767 3.960 -0.045 0.000 0.216 100 G C 1.177 176.059 174.900 -0.029 0.000 1.154 100 G CA 1.542 46.620 45.100 -0.036 0.000 0.784 100 G HN -0.549 7.590 8.290 -0.059 0.115 0.538 101 I N 3.294 123.841 120.570 -0.039 0.000 2.127 101 I HA -0.476 3.955 4.170 -0.015 -0.269 0.241 101 I C 1.837 177.948 176.117 -0.011 0.000 1.075 101 I CA 3.733 65.019 61.300 -0.024 0.000 1.334 101 I CB -0.013 37.969 38.000 -0.030 0.000 1.040 101 I HN 0.081 8.170 8.210 -0.057 0.086 0.405 102 A N -2.631 120.181 122.820 -0.013 0.000 1.933 102 A HA -0.268 4.049 4.320 -0.005 0.000 0.218 102 A C 1.173 178.754 177.584 -0.005 0.000 1.175 102 A CA 2.485 54.517 52.037 -0.008 0.000 0.628 102 A CB -0.543 18.451 19.000 -0.009 0.000 0.814 102 A HN -0.547 7.592 8.150 -0.020 0.000 0.444 103 K N -3.003 117.393 120.400 -0.007 0.000 2.155 103 K HA -0.222 4.097 4.320 -0.003 0.000 0.203 103 K C 1.691 178.291 176.600 0.000 0.000 1.052 103 K CA 1.910 58.194 56.287 -0.004 0.000 0.948 103 K CB 0.264 32.760 32.500 -0.006 0.000 0.728 103 K HN -0.642 7.506 8.250 -0.011 0.095 0.448 104 Q N -2.911 116.890 119.800 0.001 0.000 2.096 104 Q HA -0.283 4.062 4.340 0.008 0.000 0.204 104 Q C 1.653 177.657 176.000 0.008 0.000 0.982 104 Q CA 2.377 58.184 55.803 0.007 0.000 0.850 104 Q CB 0.538 29.282 28.738 0.011 0.000 0.901 104 Q HN -0.129 7.923 8.270 -0.003 0.216 0.422 105 Q N -3.030 116.774 119.800 0.006 0.000 3.026 105 Q HA 0.002 4.347 4.340 0.008 0.000 0.258 105 Q C -0.785 175.218 176.000 0.005 0.000 1.388 105 Q CA -0.081 55.726 55.803 0.006 0.000 1.000 105 Q CB -1.391 27.350 28.738 0.006 0.000 1.634 105 Q HN -0.689 7.574 8.270 0.004 0.010 0.571 106 N N 3.071 121.774 118.700 0.006 0.000 2.646 106 N HA 0.109 4.852 4.740 0.004 0.000 0.303 106 N C -1.183 174.331 175.510 0.006 0.000 1.921 106 N CA 0.165 53.218 53.050 0.005 0.000 0.872 106 N CB 0.374 38.863 38.487 0.004 0.000 1.327 106 N HN -0.231 8.102 8.380 0.007 0.052 0.492 107 S N -1.039 114.665 115.700 0.006 0.000 3.578 107 S HA -0.315 4.159 4.470 0.007 0.000 0.449 107 S C -1.733 172.871 174.600 0.008 0.000 0.853 107 S CA 1.324 59.528 58.200 0.007 0.000 1.348 107 S CB -0.414 62.790 63.200 0.005 0.000 0.907 107 S HN 0.216 8.530 8.310 0.006 0.000 0.627 108 Q N 1.180 120.986 119.800 0.009 0.000 2.386 108 Q HA 0.129 4.476 4.340 0.011 0.000 0.274 108 Q C -1.608 174.399 176.000 0.013 0.000 1.011 108 Q CA -0.026 55.783 55.803 0.011 0.000 0.867 108 Q CB 2.473 31.218 28.738 0.012 0.000 1.409 108 Q HN 0.075 8.350 8.270 0.009 0.000 0.395 109 N N 1.822 120.531 118.700 0.014 0.000 2.527 109 N HA 0.080 4.829 4.740 0.015 0.000 0.279 109 N C -1.838 173.682 175.510 0.017 0.000 1.571 109 N CA 0.620 53.678 53.050 0.015 0.000 0.858 109 N CB 0.892 39.386 38.487 0.013 0.000 1.422 109 N HN 0.359 8.748 8.380 0.014 0.000 0.491 110 N N 0.084 118.796 118.700 0.019 0.000 2.443 110 N HA 0.229 4.983 4.740 0.025 0.000 0.269 110 N C -0.930 174.595 175.510 0.025 0.000 0.985 110 N CA -0.002 53.062 53.050 0.024 0.000 0.921 110 N CB 1.438 39.940 38.487 0.025 0.000 1.195 110 N HN -0.168 8.223 8.380 0.018 0.000 0.492 111 S N 3.894 119.610 115.700 0.026 0.000 3.624 111 S HA 0.101 4.586 4.470 0.025 0.000 0.244 111 S C 0.175 174.789 174.600 0.024 0.000 1.115 111 S CA 0.669 58.883 58.200 0.024 0.000 0.820 111 S CB 1.215 64.427 63.200 0.019 0.000 0.964 111 S HN 0.545 8.871 8.310 0.026 0.000 0.508 112 K N 0.993 121.406 120.400 0.022 0.000 2.402 112 K HA 0.241 4.569 4.320 0.014 0.000 0.204 112 K C -0.726 175.899 176.600 0.041 0.000 1.056 112 K CA 0.268 56.565 56.287 0.018 0.000 1.069 112 K CB 1.076 33.575 32.500 -0.002 0.000 0.888 112 K HN 0.169 8.431 8.250 0.021 0.000 0.546 113 I N 0.117 120.716 120.570 0.048 0.000 3.801 113 I HA 0.067 4.279 4.170 0.071 0.000 0.338 113 I C -0.134 176.028 176.117 0.075 0.000 1.513 113 I CA -0.021 61.315 61.300 0.060 0.000 1.197 113 I CB -0.372 37.651 38.000 0.040 0.000 1.300 113 I HN -0.296 7.937 8.210 0.039 0.000 0.433 114 I N -0.994 119.639 120.570 0.105 0.000 3.856 114 I HA 0.074 4.286 4.170 0.070 0.000 0.330 114 I C -0.298 175.924 176.117 0.175 0.000 1.546 114 I CA 0.249 61.612 61.300 0.106 0.000 1.132 114 I CB -0.204 37.849 38.000 0.087 0.000 1.157 114 I HN -0.308 7.880 8.210 0.114 0.090 0.440 115 F N 0.858 120.809 119.950 0.002 0.000 2.654 115 F HA 0.219 4.747 4.527 0.002 0.000 0.303 115 F C -0.038 175.763 175.800 0.002 0.000 1.099 115 F CA -0.309 57.692 58.000 0.002 0.000 1.270 115 F CB 0.775 39.776 39.000 0.002 0.000 1.024 115 F HN -0.164 8.210 8.300 0.243 0.071 0.548 116 E N 0.000 120.219 120.200 0.032 0.000 0.000 116 E HA 0.000 4.306 4.350 -0.073 0.000 0.000 116 E CA 0.000 56.394 56.400 -0.009 0.000 0.000 116 E CB 0.000 29.722 29.700 0.037 0.000 0.000 116 E HN 0.000 8.332 8.360 0.062 0.065 0.000