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 1soh_1_A DATA FIRST_RESID 13 DATA SEQUENCE TFLTQVKESL SSYWESAKTA AQNLYEKTYL PAVDEKLRDL YSKSTAAMST DATA SEQUENCE YTGIFTDQVL SVLKGEE 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 13 T HA 0.000 4.366 4.350 0.026 0.000 0.228 13 T C 0.000 174.743 174.700 0.072 0.000 1.109 13 T CA 0.000 62.132 62.100 0.053 0.000 1.349 13 T CB 0.000 68.913 68.868 0.075 0.000 0.612 14 F N 2.878 122.820 119.950 -0.014 0.000 2.325 14 F HA 0.053 4.573 4.527 -0.013 0.000 0.299 14 F C 0.138 175.929 175.800 -0.016 0.000 1.090 14 F CA 2.114 60.106 58.000 -0.013 0.000 1.392 14 F CB 0.109 39.103 39.000 -0.010 0.000 1.053 14 F HN -0.215 8.238 8.300 0.254 0.000 0.521 15 L N -4.582 116.732 121.223 0.152 0.000 2.240 15 L HA 0.189 4.594 4.340 0.107 0.000 0.211 15 L C 0.832 177.680 176.870 -0.037 0.000 1.106 15 L CA 2.805 57.687 54.840 0.070 0.000 0.793 15 L CB -1.692 40.410 42.059 0.072 0.000 0.927 15 L HN -0.431 7.872 8.230 0.172 0.030 0.446 16 T N 0.453 114.977 114.554 -0.051 0.000 2.788 16 T HA -0.356 3.956 4.350 -0.064 0.000 0.268 16 T C 1.876 176.507 174.700 -0.115 0.000 1.044 16 T CA 3.998 66.054 62.100 -0.073 0.000 1.139 16 T CB -1.131 67.702 68.868 -0.057 0.000 0.867 16 T HN 0.115 8.213 8.240 -0.021 0.129 0.454 17 Q N 1.930 121.622 119.800 -0.180 0.000 2.020 17 Q HA -0.232 4.009 4.340 -0.166 0.000 0.202 17 Q C 2.266 178.154 176.000 -0.186 0.000 0.982 17 Q CA 2.909 58.581 55.803 -0.217 0.000 0.838 17 Q CB -0.789 27.735 28.738 -0.356 0.000 0.899 17 Q HN -0.387 7.745 8.270 -0.208 0.013 0.423 18 V N 1.815 121.614 119.914 -0.192 0.000 2.490 18 V HA -0.520 3.532 4.120 -0.113 0.000 0.250 18 V C 1.676 177.716 176.094 -0.089 0.000 1.061 18 V CA 4.224 66.456 62.300 -0.114 0.000 1.064 18 V CB -0.583 31.210 31.823 -0.051 0.000 0.670 18 V HN -0.637 7.405 8.190 -0.245 0.000 0.461 19 K N -0.862 119.484 120.400 -0.090 0.000 2.211 19 K HA -0.392 3.877 4.320 -0.084 0.000 0.204 19 K C 2.339 178.878 176.600 -0.102 0.000 1.047 19 K CA 3.377 59.610 56.287 -0.090 0.000 0.935 19 K CB -0.292 32.156 32.500 -0.087 0.000 0.728 19 K HN 0.264 8.258 8.250 -0.094 0.199 0.452 20 E N -2.377 117.757 120.200 -0.109 0.000 2.285 20 E HA -0.167 4.120 4.350 -0.104 0.000 0.194 20 E C 1.155 177.665 176.600 -0.151 0.000 0.997 20 E CA 2.106 58.437 56.400 -0.115 0.000 0.845 20 E CB -0.030 29.605 29.700 -0.108 0.000 0.782 20 E HN -0.316 7.802 8.360 -0.113 0.174 0.491 21 S N -0.984 114.621 115.700 -0.157 0.000 2.398 21 S HA -0.053 4.221 4.470 -0.326 0.000 0.220 21 S C 1.578 176.029 174.600 -0.247 0.000 1.046 21 S CA 3.014 61.075 58.200 -0.232 0.000 0.953 21 S CB 1.034 64.153 63.200 -0.135 0.000 0.856 21 S HN -0.076 7.978 8.310 -0.127 0.179 0.506 22 L N -1.693 119.481 121.223 -0.081 0.000 2.261 22 L HA -0.176 4.236 4.340 0.120 0.000 0.216 22 L C 1.135 178.031 176.870 0.043 0.000 1.114 22 L CA 2.987 57.844 54.840 0.028 0.000 0.777 22 L CB -0.324 41.756 42.059 0.035 0.000 0.910 22 L HN 0.532 8.605 8.230 -0.068 0.116 0.440 23 S N -1.798 113.874 115.700 -0.048 0.000 2.492 23 S HA 0.020 4.550 4.470 0.101 0.000 0.218 23 S C 1.324 175.918 174.600 -0.010 0.000 1.016 23 S CA 0.744 58.943 58.200 -0.001 0.000 0.916 23 S CB 0.136 63.292 63.200 -0.074 0.000 0.791 23 S HN -0.223 7.974 8.310 -0.100 0.052 0.513 24 S N 2.320 117.899 115.700 -0.201 0.000 2.507 24 S HA -0.143 4.243 4.470 -0.139 0.000 0.235 24 S C 0.942 175.402 174.600 -0.233 0.000 0.988 24 S CA 2.680 60.706 58.200 -0.291 0.000 0.944 24 S CB -0.030 62.873 63.200 -0.494 0.000 0.762 24 S HN -0.158 7.843 8.310 -0.267 0.149 0.526 25 Y N -3.962 116.395 120.300 0.095 0.000 2.445 25 Y HA 0.194 4.767 4.550 0.039 0.000 0.247 25 Y C -0.069 175.891 175.900 0.101 0.000 1.129 25 Y CA -1.166 56.978 58.100 0.074 0.000 1.251 25 Y CB -0.046 38.449 38.460 0.059 0.000 1.176 25 Y HN -0.537 7.634 8.280 -0.074 0.064 0.522 26 W N 1.027 122.371 121.300 0.074 0.000 2.812 26 W HA -0.021 4.664 4.660 0.042 0.000 0.263 26 W C 0.719 177.242 176.519 0.006 0.000 1.284 26 W CA 2.365 59.729 57.345 0.032 0.000 1.430 26 W CB 1.196 30.661 29.460 0.008 0.000 1.088 26 W HN -0.500 7.675 8.180 0.322 0.198 0.623 27 E N -0.535 119.811 120.200 0.244 0.000 2.299 27 E HA -0.205 4.256 4.350 0.186 0.000 0.193 27 E C 2.088 178.722 176.600 0.055 0.000 0.998 27 E CA 2.719 59.206 56.400 0.145 0.000 0.851 27 E CB -0.093 29.668 29.700 0.100 0.000 0.795 27 E HN -0.618 7.876 8.360 0.224 0.000 0.492 28 S N -0.468 115.264 115.700 0.053 0.000 2.362 28 S HA -0.173 4.307 4.470 0.017 0.000 0.221 28 S C 1.619 176.194 174.600 -0.042 0.000 1.032 28 S CA 2.986 61.200 58.200 0.023 0.000 0.973 28 S CB -0.367 62.875 63.200 0.070 0.000 0.849 28 S HN -0.056 8.282 8.310 0.096 0.030 0.465 29 A N 0.052 122.819 122.820 -0.089 0.000 2.042 29 A HA -0.297 3.936 4.320 -0.145 0.000 0.222 29 A C 0.862 178.323 177.584 -0.204 0.000 1.167 29 A CA 2.659 54.588 52.037 -0.181 0.000 0.649 29 A CB -0.495 18.319 19.000 -0.310 0.000 0.809 29 A HN -0.610 7.506 8.150 -0.057 0.000 0.457 30 K N -5.669 114.631 120.400 -0.166 0.000 2.211 30 K HA -0.054 4.144 4.320 -0.202 0.000 0.201 30 K C 1.520 178.059 176.600 -0.101 0.000 1.052 30 K CA 1.670 57.872 56.287 -0.141 0.000 0.973 30 K CB 0.369 32.831 32.500 -0.063 0.000 0.766 30 K HN -0.189 7.847 8.250 -0.128 0.138 0.466 31 T N -1.801 112.714 114.554 -0.064 0.000 2.915 31 T HA -0.182 4.146 4.350 -0.037 0.000 0.269 31 T C 1.157 175.822 174.700 -0.058 0.000 1.071 31 T CA 2.755 64.829 62.100 -0.044 0.000 1.132 31 T CB 0.125 68.982 68.868 -0.018 0.000 0.878 31 T HN -0.291 7.790 8.240 -0.053 0.128 0.479 32 A N -1.299 121.475 122.820 -0.076 0.000 2.545 32 A HA 0.340 4.630 4.320 -0.051 0.000 0.277 32 A C -0.368 177.153 177.584 -0.105 0.000 1.301 32 A CA -0.580 51.415 52.037 -0.070 0.000 0.935 32 A CB -0.023 18.945 19.000 -0.054 0.000 1.093 32 A HN -0.152 7.921 8.150 -0.087 0.025 0.519 33 A N 0.122 122.832 122.820 -0.182 0.000 1.909 33 A HA 0.072 4.225 4.320 -0.279 0.000 0.210 33 A C 1.537 178.905 177.584 -0.360 0.000 1.273 33 A CA 2.233 54.051 52.037 -0.365 0.000 0.654 33 A CB 0.259 18.932 19.000 -0.544 0.000 0.945 33 A HN -0.450 7.415 8.150 -0.166 0.185 0.471 34 Q N -1.504 118.136 119.800 -0.267 0.000 2.291 34 Q HA -0.328 3.901 4.340 -0.185 0.000 0.206 34 Q C 2.143 178.119 176.000 -0.041 0.000 0.976 34 Q CA 2.763 58.472 55.803 -0.157 0.000 0.875 34 Q CB -0.503 28.159 28.738 -0.127 0.000 0.927 34 Q HN -0.100 8.031 8.270 -0.232 0.000 0.450 35 N N -1.667 117.013 118.700 -0.033 0.000 2.092 35 N HA -0.214 4.799 4.740 -0.001 -0.274 0.189 35 N C 2.243 177.781 175.510 0.046 0.000 1.040 35 N CA 3.151 56.202 53.050 0.002 0.000 0.845 35 N CB -0.169 38.313 38.487 -0.008 0.000 1.017 35 N HN -0.041 8.251 8.380 -0.067 0.049 0.426 36 L N -0.809 120.460 121.223 0.076 0.000 2.109 36 L HA -0.282 4.109 4.340 0.086 0.000 0.207 36 L C 2.276 179.258 176.870 0.187 0.000 1.086 36 L CA 2.445 57.357 54.840 0.121 0.000 0.760 36 L CB -0.461 41.665 42.059 0.111 0.000 0.910 36 L HN -0.579 7.680 8.230 0.048 0.000 0.437 37 Y N -2.282 117.993 120.300 -0.041 0.000 2.384 37 Y HA -0.386 4.152 4.550 -0.019 0.000 0.289 37 Y C 2.528 178.403 175.900 -0.041 0.000 1.152 37 Y CA 1.889 59.962 58.100 -0.044 0.000 1.258 37 Y CB -1.398 37.010 38.460 -0.086 0.000 0.979 37 Y HN 0.576 8.978 8.280 0.376 0.104 0.549 38 E N -0.709 119.554 120.200 0.106 0.000 2.150 38 E HA -0.221 4.143 4.350 0.024 0.000 0.193 38 E C 0.734 177.349 176.600 0.024 0.000 0.985 38 E CA 2.406 58.830 56.400 0.040 0.000 0.814 38 E CB -0.211 29.502 29.700 0.023 0.000 0.752 38 E HN -0.522 7.744 8.360 0.118 0.164 0.466 39 K N -2.506 117.916 120.400 0.036 0.000 2.469 39 K HA 0.157 4.483 4.320 0.010 0.000 0.201 39 K C -1.194 175.413 176.600 0.012 0.000 1.028 39 K CA -0.616 55.684 56.287 0.022 0.000 1.170 39 K CB 0.187 32.706 32.500 0.032 0.000 0.874 39 K HN -0.478 7.676 8.250 0.059 0.131 0.507 40 T N -0.750 113.803 114.554 -0.002 0.000 3.946 40 T HA -0.422 3.877 4.350 -0.085 0.000 0.356 40 T C -0.775 173.932 174.700 0.013 0.000 0.758 40 T CA 1.074 63.152 62.100 -0.036 0.000 1.911 40 T CB -2.659 66.185 68.868 -0.041 0.000 1.835 40 T HN -0.235 7.803 8.240 0.003 0.204 0.807 41 Y N -3.618 116.605 120.300 -0.129 0.000 3.515 41 Y HA -0.557 3.951 4.550 -0.070 0.000 0.214 41 Y C -0.483 175.371 175.900 -0.077 0.000 1.166 41 Y CA -0.333 57.702 58.100 -0.108 0.000 1.435 41 Y CB -1.790 36.567 38.460 -0.172 0.000 1.414 41 Y HN -0.606 7.714 8.280 0.082 0.009 0.608 42 L N 1.385 122.580 121.223 -0.047 0.000 2.034 42 L HA -0.328 3.918 4.340 -0.157 0.000 0.217 42 L C -0.722 176.032 176.870 -0.194 0.000 1.077 42 L CA 5.332 60.097 54.840 -0.125 0.000 0.769 42 L CB -1.940 40.086 42.059 -0.055 0.000 0.890 42 L HN -0.412 7.680 8.230 0.016 0.147 0.435 43 P HA -0.284 4.102 4.420 -0.056 0.000 0.219 43 P C -0.625 176.545 177.300 -0.217 0.000 1.149 43 P CA 2.242 65.292 63.100 -0.084 0.000 0.835 43 P CB -0.145 31.593 31.700 0.064 0.000 0.778 44 A N -7.701 114.756 122.820 -0.605 0.000 2.536 44 A HA 0.121 4.222 4.320 -0.365 0.000 0.220 44 A C -0.570 176.377 177.584 -1.061 0.000 0.949 44 A CA 0.173 51.808 52.037 -0.670 0.000 1.224 44 A CB 0.730 19.529 19.000 -0.336 0.000 1.202 44 A HN -0.199 7.275 8.150 -0.871 0.154 0.448 45 V N 0.912 120.217 119.914 -1.015 0.000 2.488 45 V HA -0.278 3.507 4.120 -0.661 -0.061 0.246 45 V C 0.771 176.692 176.094 -0.288 0.000 1.046 45 V CA 3.301 65.228 62.300 -0.622 0.000 1.053 45 V CB 0.590 32.209 31.823 -0.340 0.000 0.679 45 V HN 0.064 7.655 8.190 -0.804 0.116 0.458 46 D N 1.019 121.275 120.400 -0.240 0.000 2.312 46 D HA -0.130 4.449 4.640 -0.103 0.000 0.211 46 D C 0.426 176.661 176.300 -0.109 0.000 0.964 46 D CA 3.090 57.009 54.000 -0.135 0.000 0.877 46 D CB 0.090 40.824 40.800 -0.109 0.000 0.924 46 D HN 0.026 8.226 8.370 -0.282 0.000 0.515 47 E N -4.702 115.412 120.200 -0.145 0.000 2.624 47 E HA 0.163 4.480 4.350 -0.054 0.000 0.210 47 E C -0.974 175.589 176.600 -0.061 0.000 0.997 47 E CA 0.203 56.551 56.400 -0.086 0.000 0.999 47 E CB -0.288 29.364 29.700 -0.080 0.000 1.040 47 E HN -0.085 7.977 8.360 -0.227 0.162 0.469 48 K N -1.703 118.651 120.400 -0.077 0.000 3.130 48 K HA 0.036 4.386 4.320 0.050 0.000 0.201 48 K C -0.154 176.464 176.600 0.029 0.000 1.858 48 K CA 1.432 57.729 56.287 0.018 0.000 1.442 48 K CB 1.516 34.080 32.500 0.107 0.000 2.171 48 K HN -0.425 7.570 8.250 -0.128 0.178 0.617 49 L N 0.107 121.318 121.223 -0.021 0.000 2.939 49 L HA -0.013 4.263 4.340 -0.107 0.000 0.239 49 L C -0.316 176.535 176.870 -0.032 0.000 1.325 49 L CA 0.019 54.835 54.840 -0.040 0.000 1.170 49 L CB -1.067 41.002 42.059 0.015 0.000 1.538 49 L HN -0.193 7.864 8.230 -0.125 0.098 0.452 50 R N -3.055 117.453 120.500 0.013 0.000 1.701 50 R HA 0.020 4.395 4.340 0.059 0.000 0.046 50 R C -0.528 175.801 176.300 0.048 0.000 0.798 50 R CA 1.269 57.388 56.100 0.031 0.000 3.096 50 R CB 1.220 31.513 30.300 -0.012 0.000 0.928 50 R HN -0.511 7.657 8.270 0.030 0.120 0.548 51 D N -1.669 118.755 120.400 0.040 0.000 2.470 51 D HA 0.005 4.668 4.640 0.038 0.000 0.238 51 D C 0.326 176.667 176.300 0.069 0.000 1.054 51 D CA 1.740 55.763 54.000 0.039 0.000 0.896 51 D CB 1.196 42.001 40.800 0.009 0.000 1.118 51 D HN -0.013 8.371 8.370 0.024 0.000 0.497 52 L N -1.743 119.538 121.223 0.096 0.000 2.653 52 L HA -0.003 4.393 4.340 0.094 0.000 0.232 52 L C -0.536 176.486 176.870 0.253 0.000 1.169 52 L CA 1.248 56.167 54.840 0.131 0.000 0.951 52 L CB -0.223 41.905 42.059 0.116 0.000 1.181 52 L HN -0.693 7.479 8.230 0.080 0.106 0.460 53 Y N -1.745 118.566 120.300 0.018 0.000 2.820 53 Y HA 0.073 4.636 4.550 0.021 0.000 0.261 53 Y C 0.223 176.132 175.900 0.016 0.000 1.123 53 Y CA 0.199 58.311 58.100 0.020 0.000 1.217 53 Y CB 1.641 40.116 38.460 0.026 0.000 1.432 53 Y HN -0.556 7.756 8.280 0.221 0.101 0.461 54 S N -0.581 115.200 115.700 0.136 0.000 3.706 54 S HA -0.373 4.134 4.470 0.062 0.000 0.363 54 S C -0.582 174.037 174.600 0.032 0.000 0.999 54 S CA 1.259 59.492 58.200 0.055 0.000 1.143 54 S CB -0.979 62.230 63.200 0.015 0.000 0.902 54 S HN 0.219 8.635 8.310 0.178 0.000 0.476 55 K N -4.275 116.180 120.400 0.091 0.000 3.130 55 K HA -0.485 3.922 4.320 0.146 0.000 0.282 55 K C 0.573 177.161 176.600 -0.020 0.000 1.145 55 K CA 1.218 57.550 56.287 0.074 0.000 0.831 55 K CB -0.584 31.944 32.500 0.046 0.000 1.226 55 K HN 0.229 8.578 8.250 0.165 0.000 0.478 56 S N -1.687 113.910 115.700 -0.171 0.000 2.365 56 S HA -0.194 4.169 4.470 -0.178 0.000 0.225 56 S C 0.458 174.903 174.600 -0.259 0.000 1.039 56 S CA 2.667 60.684 58.200 -0.305 0.000 1.033 56 S CB 0.475 63.340 63.200 -0.559 0.000 0.887 56 S HN -0.048 7.975 8.310 -0.167 0.186 0.447 57 T N -4.316 110.064 114.554 -0.289 0.000 3.567 57 T HA 0.149 4.510 4.350 0.019 0.000 0.314 57 T C -1.287 173.599 174.700 0.310 0.000 0.942 57 T CA -0.557 61.555 62.100 0.021 0.000 0.997 57 T CB 0.833 69.710 68.868 0.014 0.000 1.205 57 T HN -0.352 7.578 8.240 -0.516 0.000 0.518 58 A N 2.352 125.383 122.820 0.351 0.000 1.874 58 A HA -0.046 4.469 4.320 0.326 0.000 0.214 58 A C 1.013 178.704 177.584 0.178 0.000 1.189 58 A CA 2.833 55.056 52.037 0.309 0.000 0.615 58 A CB -0.269 18.901 19.000 0.284 0.000 0.830 58 A HN -0.017 8.175 8.150 0.249 0.107 0.443 59 A N -3.609 119.288 122.820 0.129 0.000 2.066 59 A HA -0.236 4.135 4.320 0.084 0.000 0.218 59 A C 1.915 179.549 177.584 0.084 0.000 1.157 59 A CA 2.473 54.563 52.037 0.088 0.000 0.670 59 A CB -0.533 18.503 19.000 0.060 0.000 0.804 59 A HN 0.241 8.465 8.150 0.124 0.000 0.453 60 M N -2.926 116.733 119.600 0.098 0.000 2.349 60 M HA -0.259 4.259 4.480 0.064 0.000 0.266 60 M C 1.056 177.431 176.300 0.125 0.000 1.076 60 M CA 2.393 57.747 55.300 0.090 0.000 1.126 60 M CB 0.022 32.670 32.600 0.081 0.000 1.392 60 M HN -0.241 7.987 8.290 0.111 0.129 0.440 61 S N -1.616 114.195 115.700 0.185 0.000 2.303 61 S HA -0.110 4.562 4.470 0.338 0.000 0.207 61 S C 1.234 175.959 174.600 0.208 0.000 1.025 61 S CA 1.728 60.102 58.200 0.289 0.000 0.953 61 S CB 0.975 64.377 63.200 0.338 0.000 0.932 61 S HN -0.567 7.726 8.310 0.188 0.130 0.472 62 T N 0.684 115.348 114.554 0.184 0.000 7.714 62 T HA -0.440 3.983 4.350 0.122 0.000 0.312 62 T C 0.482 175.268 174.700 0.145 0.000 1.937 62 T CA 2.073 64.248 62.100 0.124 0.000 2.886 62 T CB -1.046 67.856 68.868 0.056 0.000 2.426 62 T HN -0.281 8.074 8.240 0.191 0.000 1.226 63 Y N -1.178 119.179 120.300 0.095 0.000 2.271 63 Y HA -0.465 4.132 4.550 0.078 0.000 0.284 63 Y C 1.787 177.814 175.900 0.212 0.000 1.189 63 Y CA 4.133 62.304 58.100 0.118 0.000 1.229 63 Y CB -0.708 37.815 38.460 0.105 0.000 0.973 63 Y HN 0.193 8.651 8.280 0.454 0.095 0.537 64 T N -0.778 113.973 114.554 0.328 0.000 2.822 64 T HA -0.463 4.080 4.350 0.321 0.000 0.270 64 T C 1.459 176.272 174.700 0.189 0.000 1.064 64 T CA 3.293 65.544 62.100 0.251 0.000 1.131 64 T CB -1.032 67.921 68.868 0.141 0.000 0.858 64 T HN 0.029 8.402 8.240 0.290 0.042 0.483 65 G N -2.686 106.198 108.800 0.140 0.000 3.159 65 G HA2 0.293 4.308 3.960 0.092 0.000 0.232 65 G HA3 0.293 4.288 3.960 0.059 0.000 0.232 65 G C -0.534 174.408 174.900 0.070 0.000 1.116 65 G CA -0.363 44.790 45.100 0.089 0.000 0.767 65 G HN 0.263 8.460 8.290 0.133 0.173 0.547 66 I N -1.509 119.099 120.570 0.064 0.000 4.181 66 I HA 0.184 4.348 4.170 -0.011 0.000 0.331 66 I C 0.692 176.851 176.117 0.071 0.000 1.312 66 I CA -0.124 61.165 61.300 -0.020 0.000 1.146 66 I CB 1.049 38.904 38.000 -0.243 0.000 1.074 66 I HN -0.295 7.766 8.210 0.109 0.214 0.402 67 F N 3.317 123.317 119.950 0.084 0.000 2.176 67 F HA -0.453 4.200 4.527 0.210 0.000 0.301 67 F C 0.447 176.296 175.800 0.080 0.000 1.071 67 F CA 4.381 62.462 58.000 0.136 0.000 1.289 67 F CB 0.036 39.121 39.000 0.142 0.000 1.028 67 F HN 0.616 9.050 8.300 0.367 0.086 0.494 68 T N -4.886 109.823 114.554 0.258 0.000 2.990 68 T HA 0.053 4.511 4.350 0.180 0.000 0.249 68 T C 0.657 175.407 174.700 0.083 0.000 1.039 68 T CA 2.270 64.467 62.100 0.162 0.000 1.036 68 T CB 0.145 69.091 68.868 0.130 0.000 0.994 68 T HN -0.103 8.242 8.240 0.234 0.035 0.489 69 D N 3.029 123.462 120.400 0.056 0.000 2.149 69 D HA -0.184 4.468 4.640 0.020 0.000 0.201 69 D C 1.428 177.724 176.300 -0.007 0.000 0.972 69 D CA 3.413 57.421 54.000 0.014 0.000 0.835 69 D CB -0.229 40.567 40.800 -0.006 0.000 0.966 69 D HN 0.016 8.310 8.370 0.072 0.119 0.476 70 Q N -0.607 119.178 119.800 -0.025 0.000 2.167 70 Q HA -0.209 4.101 4.340 -0.049 0.000 0.202 70 Q C 2.187 178.183 176.000 -0.006 0.000 0.970 70 Q CA 3.103 58.883 55.803 -0.039 0.000 0.855 70 Q CB 0.320 29.015 28.738 -0.071 0.000 0.911 70 Q HN 0.343 8.479 8.270 -0.020 0.122 0.438 71 V N -2.228 117.696 119.914 0.017 0.000 2.685 71 V HA -0.255 3.877 4.120 0.019 0.000 0.244 71 V C 1.544 177.655 176.094 0.028 0.000 1.054 71 V CA 2.545 64.862 62.300 0.029 0.000 1.076 71 V CB 0.468 32.324 31.823 0.055 0.000 0.725 71 V HN -0.362 7.735 8.190 0.030 0.111 0.467 72 L N -0.648 120.593 121.223 0.031 0.000 2.187 72 L HA -0.293 4.064 4.340 0.028 0.000 0.213 72 L C 1.416 178.294 176.870 0.015 0.000 1.100 72 L CA 2.801 57.656 54.840 0.025 0.000 0.765 72 L CB -0.228 41.847 42.059 0.027 0.000 0.904 72 L HN 0.194 8.329 8.230 0.037 0.117 0.437 73 S N -2.228 113.477 115.700 0.009 0.000 2.436 73 S HA -0.167 4.305 4.470 0.004 0.000 0.228 73 S C 1.427 176.029 174.600 0.004 0.000 1.014 73 S CA 2.254 60.456 58.200 0.003 0.000 0.950 73 S CB 0.200 63.397 63.200 -0.004 0.000 0.784 73 S HN -0.615 7.673 8.310 0.008 0.027 0.504 74 V N 2.071 121.989 119.914 0.007 0.000 2.469 74 V HA -0.330 3.792 4.120 0.004 0.000 0.251 74 V C 1.270 177.368 176.094 0.007 0.000 1.064 74 V CA 3.389 65.694 62.300 0.007 0.000 1.066 74 V CB -0.555 31.274 31.823 0.010 0.000 0.667 74 V HN -0.492 7.551 8.190 0.009 0.153 0.461 75 L N -1.595 119.634 121.223 0.010 0.000 2.261 75 L HA -0.201 4.145 4.340 0.009 0.000 0.216 75 L C -0.069 176.805 176.870 0.006 0.000 1.114 75 L CA 1.375 56.220 54.840 0.009 0.000 0.777 75 L CB -0.256 41.809 42.059 0.011 0.000 0.910 75 L HN -0.620 7.592 8.230 0.012 0.025 0.440 76 K N -3.114 117.289 120.400 0.005 0.000 2.545 76 K HA 0.049 4.371 4.320 0.003 0.000 0.291 76 K C -1.066 175.535 176.600 0.002 0.000 1.093 76 K CA 0.160 56.449 56.287 0.003 0.000 1.012 76 K CB 0.770 33.272 32.500 0.003 0.000 1.354 76 K HN -0.222 7.855 8.250 0.005 0.176 0.460 77 G N 4.585 113.386 108.800 0.001 0.000 2.211 77 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.201 77 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.201 77 G C -0.537 174.363 174.900 -0.001 0.000 0.997 77 G CA 0.077 45.177 45.100 -0.001 0.000 0.652 77 G HN 0.523 8.813 8.290 0.001 0.000 0.500 78 E N -0.890 119.310 120.200 -0.000 0.000 2.450 78 E HA -0.478 3.872 4.350 0.000 0.000 0.244 78 E C -0.863 175.736 176.600 -0.002 0.000 1.226 78 E CA 1.167 57.567 56.400 -0.001 0.000 0.720 78 E CB -0.879 28.820 29.700 -0.001 0.000 1.254 78 E HN -0.009 8.292 8.360 0.001 0.059 0.399 79 E N 0.000 120.198 120.200 -0.004 0.000 2.725 79 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 79 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 79 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 79 E HN 0.000 8.324 8.360 -0.003 0.034 0.440