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 2kod_1_B DATA FIRST_RESID 144 DATA SEQUENCE MYSPTSILDI RQGPKEPFRD YVDRFYKTLR AEQASQEVKN WMTETLLVQN DATA SEQUENCE ANPDCKTILK ALGPAATLEE MMTACQGVGG PGHKARVL 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 144 M HA 0.000 4.190 4.480 -0.484 0.000 0.227 144 M C 0.000 176.119 176.300 -0.302 0.000 1.140 144 M CA 0.000 55.124 55.300 -0.293 0.000 0.988 144 M CB 0.000 32.465 32.600 -0.225 0.000 1.302 145 Y N 0.605 120.903 120.300 -0.004 0.000 2.014 145 Y HA -0.198 4.348 4.550 -0.007 0.000 0.272 145 Y C -0.589 175.307 175.900 -0.007 0.000 1.164 145 Y CA 1.442 59.539 58.100 -0.005 0.000 1.114 145 Y CB -0.231 38.226 38.460 -0.005 0.000 0.961 145 Y HN -0.086 7.998 8.280 -0.327 0.000 0.489 146 S N -4.051 111.515 115.700 -0.222 0.000 2.930 146 S HA 0.085 4.478 4.470 -0.129 0.000 0.138 146 S C -2.479 172.072 174.600 -0.082 0.000 0.769 146 S CA -0.943 57.213 58.200 -0.073 0.000 0.888 146 S CB 0.429 63.682 63.200 0.088 0.000 1.618 146 S HN -0.582 7.094 8.310 -1.055 0.000 0.551 147 P HA -0.004 4.416 4.420 0.000 0.000 0.239 147 P C -0.233 177.044 177.300 -0.038 0.000 1.184 147 P CA -0.009 63.016 63.100 -0.126 0.000 0.760 147 P CB -0.019 31.558 31.700 -0.204 0.000 0.884 148 T N -2.019 112.511 114.554 -0.040 0.000 2.934 148 T HA -0.396 3.928 4.350 -0.044 0.000 0.118 148 T C 0.317 174.989 174.700 -0.046 0.000 1.635 148 T CA 2.468 64.547 62.100 -0.034 0.000 0.730 148 T CB -0.101 68.762 68.868 -0.009 0.000 0.824 148 T HN -0.284 7.805 8.240 -0.055 0.118 0.383 149 S N -0.213 115.455 115.700 -0.054 0.000 2.348 149 S HA 0.056 4.500 4.470 -0.043 0.000 0.276 149 S C 1.418 175.970 174.600 -0.079 0.000 1.027 149 S CA 0.842 59.004 58.200 -0.063 0.000 1.386 149 S CB 0.538 63.690 63.200 -0.081 0.000 1.122 149 S HN 0.109 8.384 8.310 -0.058 0.000 0.573 150 I N 5.167 125.666 120.570 -0.119 0.000 2.248 150 I HA -0.397 3.600 4.170 -0.288 0.000 0.248 150 I C 0.536 176.647 176.117 -0.010 0.000 1.107 150 I CA 2.061 63.255 61.300 -0.177 0.000 1.373 150 I CB 0.207 38.057 38.000 -0.250 0.000 1.055 150 I HN -0.636 7.505 8.210 -0.115 0.000 0.418 151 L N -4.354 116.893 121.223 0.041 0.000 2.450 151 L HA -0.337 4.087 4.340 0.139 0.000 0.224 151 L C 0.573 177.492 176.870 0.081 0.000 1.149 151 L CA 1.748 56.644 54.840 0.094 0.000 0.816 151 L CB -0.862 41.253 42.059 0.094 0.000 0.932 151 L HN -0.038 8.191 8.230 0.023 0.016 0.449 152 D N -3.378 117.046 120.400 0.040 0.000 2.340 152 D HA -0.036 4.633 4.640 0.048 0.000 0.220 152 D C -0.093 176.239 176.300 0.054 0.000 1.039 152 D CA 0.728 54.750 54.000 0.037 0.000 0.866 152 D CB 0.768 41.570 40.800 0.004 0.000 0.913 152 D HN -0.154 8.001 8.370 0.009 0.220 0.523 153 I N 0.660 121.275 120.570 0.076 0.000 2.365 153 I HA -0.013 4.200 4.170 0.073 0.000 0.291 153 I C -1.234 175.059 176.117 0.294 0.000 1.004 153 I CA -0.882 60.487 61.300 0.116 0.000 1.311 153 I CB -0.879 37.134 38.000 0.022 0.000 1.401 153 I HN -0.216 7.845 8.210 0.071 0.192 0.491 154 R N 4.719 125.414 120.500 0.325 0.000 2.542 154 R HA 0.164 4.950 4.340 0.448 -0.178 0.284 154 R C -1.077 175.414 176.300 0.319 0.000 1.167 154 R CA -0.882 55.423 56.100 0.343 0.000 1.000 154 R CB 2.724 33.132 30.300 0.181 0.000 1.229 154 R HN 0.195 8.610 8.270 0.241 0.000 0.416 155 Q N 7.100 127.104 119.800 0.340 0.000 2.315 155 Q HA -0.228 4.327 4.340 0.359 0.000 0.289 155 Q C -0.179 175.898 176.000 0.129 0.000 1.044 155 Q CA 0.771 56.724 55.803 0.249 0.000 0.920 155 Q CB 1.227 30.008 28.738 0.070 0.000 1.214 155 Q HN -0.171 8.227 8.270 0.213 0.000 0.392 156 G N 4.096 112.969 108.800 0.121 0.000 2.594 156 G HA2 0.013 4.016 3.960 0.072 0.000 0.243 156 G HA3 0.013 4.193 3.960 0.073 -0.176 0.243 156 G C -0.088 174.846 174.900 0.056 0.000 1.229 156 G CA -1.866 43.280 45.100 0.078 0.000 0.843 156 G HN -0.009 8.658 8.290 0.143 -0.291 0.578 157 P HA -0.180 4.251 4.420 0.018 0.000 0.217 157 P C -0.418 176.897 177.300 0.025 0.000 1.148 157 P CA 1.932 65.047 63.100 0.025 0.000 0.828 157 P CB 0.489 32.200 31.700 0.020 0.000 0.783 158 K N -5.074 115.345 120.400 0.033 0.000 2.646 158 K HA 0.272 4.609 4.320 0.028 0.000 0.206 158 K C -1.323 175.304 176.600 0.045 0.000 1.069 158 K CA -1.155 55.152 56.287 0.032 0.000 1.067 158 K CB 0.030 32.545 32.500 0.025 0.000 0.807 158 K HN -0.117 8.132 8.250 0.036 0.023 0.482 159 E N 0.980 121.216 120.200 0.061 0.000 2.242 159 E HA 0.238 4.628 4.350 0.067 0.000 0.275 159 E C -2.159 174.502 176.600 0.102 0.000 1.002 159 E CA -2.900 53.547 56.400 0.079 0.000 0.841 159 E CB 0.808 30.565 29.700 0.095 0.000 1.109 159 E HN -0.702 7.512 8.360 0.061 0.182 0.394 160 P HA 0.107 4.604 4.420 0.127 0.000 0.276 160 P C -0.390 177.021 177.300 0.184 0.000 1.235 160 P CA -0.582 62.595 63.100 0.127 0.000 0.772 160 P CB 0.957 32.714 31.700 0.093 0.000 0.871 161 F N 5.872 125.857 119.950 0.057 0.000 2.120 161 F HA -0.463 4.213 4.527 0.112 -0.081 0.300 161 F C 0.905 176.790 175.800 0.143 0.000 1.095 161 F CA 3.957 62.010 58.000 0.089 0.000 1.249 161 F CB 0.398 39.414 39.000 0.028 0.000 0.995 161 F HN 0.688 9.115 8.300 0.309 0.058 0.480 162 R N -2.493 118.049 120.500 0.071 0.000 2.133 162 R HA -0.525 3.769 4.340 -0.076 0.000 0.247 162 R C 1.325 177.581 176.300 -0.074 0.000 1.151 162 R CA 3.504 59.586 56.100 -0.030 0.000 0.971 162 R CB -1.166 29.153 30.300 0.032 0.000 0.866 162 R HN 0.335 8.707 8.270 0.184 0.009 0.447 163 D N -0.970 119.423 120.400 -0.011 0.000 2.149 163 D HA -0.201 4.432 4.640 -0.011 0.000 0.201 163 D C 1.684 177.970 176.300 -0.023 0.000 0.972 163 D CA 2.726 56.726 54.000 0.001 0.000 0.835 163 D CB -0.504 40.325 40.800 0.048 0.000 0.966 163 D HN -0.246 8.022 8.370 0.036 0.124 0.476 164 Y N 0.688 120.889 120.300 -0.164 0.000 2.145 164 Y HA -0.429 4.098 4.550 -0.039 0.000 0.286 164 Y C 1.702 177.475 175.900 -0.212 0.000 1.145 164 Y CA 3.401 61.398 58.100 -0.171 0.000 1.148 164 Y CB 0.199 38.540 38.460 -0.198 0.000 0.981 164 Y HN -0.949 7.272 8.280 0.063 0.097 0.507 165 V N -0.996 118.689 119.914 -0.381 0.000 2.295 165 V HA -0.579 3.458 4.120 -0.139 0.000 0.246 165 V C 2.073 178.164 176.094 -0.005 0.000 1.049 165 V CA 4.834 66.993 62.300 -0.235 0.000 1.024 165 V CB -1.096 30.520 31.823 -0.345 0.000 0.648 165 V HN 0.508 8.270 8.190 -0.538 0.106 0.447 166 D N -0.568 119.787 120.400 -0.076 0.000 2.123 166 D HA -0.312 4.323 4.640 -0.008 0.000 0.196 166 D C 1.839 178.141 176.300 0.003 0.000 0.992 166 D CA 3.524 57.511 54.000 -0.022 0.000 0.833 166 D CB -0.028 40.747 40.800 -0.041 0.000 0.954 166 D HN -0.169 8.125 8.370 -0.127 0.000 0.455 167 R N -0.709 119.753 120.500 -0.063 0.000 2.066 167 R HA -0.254 4.049 4.340 -0.062 0.000 0.232 167 R C 2.104 178.327 176.300 -0.128 0.000 1.131 167 R CA 3.199 59.243 56.100 -0.093 0.000 0.955 167 R CB -0.068 30.160 30.300 -0.120 0.000 0.851 167 R HN -0.149 7.958 8.270 -0.096 0.105 0.432 168 F N 1.193 120.918 119.950 -0.374 0.000 2.126 168 F HA -0.378 3.930 4.527 -0.365 0.000 0.299 168 F C 1.564 177.234 175.800 -0.216 0.000 1.096 168 F CA 3.928 61.696 58.000 -0.386 0.000 1.255 168 F CB 0.122 38.769 39.000 -0.589 0.000 0.997 168 F HN 0.636 8.676 8.300 -0.231 0.122 0.479 169 Y N -2.077 118.270 120.300 0.080 0.000 2.314 169 Y HA -0.476 4.129 4.550 0.091 0.000 0.293 169 Y C 1.971 177.827 175.900 -0.073 0.000 1.129 169 Y CA 4.290 62.416 58.100 0.044 0.000 1.201 169 Y CB -0.270 38.225 38.460 0.058 0.000 0.999 169 Y HN 0.654 9.073 8.280 0.417 0.112 0.541 170 K N -0.420 120.003 120.400 0.039 0.000 2.057 170 K HA -0.394 3.934 4.320 0.012 0.000 0.207 170 K C 1.982 178.524 176.600 -0.097 0.000 1.049 170 K CA 3.522 59.797 56.287 -0.021 0.000 0.931 170 K CB -0.288 32.194 32.500 -0.030 0.000 0.714 170 K HN -0.054 8.011 8.250 0.055 0.217 0.440 171 T N 1.129 115.570 114.554 -0.190 0.000 2.737 171 T HA -0.272 3.975 4.350 -0.171 0.000 0.265 171 T C 2.418 176.950 174.700 -0.282 0.000 1.038 171 T CA 3.721 65.674 62.100 -0.245 0.000 1.144 171 T CB 0.235 68.899 68.868 -0.339 0.000 0.866 171 T HN 0.030 8.041 8.240 -0.210 0.103 0.434 172 L N 2.471 123.447 121.223 -0.412 0.000 2.042 172 L HA -0.194 4.080 4.340 -0.354 -0.146 0.210 172 L C 1.657 178.422 176.870 -0.175 0.000 1.076 172 L CA 3.014 57.640 54.840 -0.357 0.000 0.749 172 L CB -0.571 41.213 42.059 -0.459 0.000 0.893 172 L HN 0.378 8.184 8.230 -0.528 0.108 0.432 173 R N -1.520 118.913 120.500 -0.113 0.000 2.193 173 R HA -0.314 4.009 4.340 -0.028 0.000 0.229 173 R C 0.346 176.613 176.300 -0.054 0.000 1.110 173 R CA 2.277 58.350 56.100 -0.046 0.000 0.988 173 R CB -0.031 30.266 30.300 -0.004 0.000 0.871 173 R HN -0.126 8.072 8.270 -0.114 0.003 0.458 174 A N -2.354 120.417 122.820 -0.082 0.000 2.500 174 A HA 0.231 4.520 4.320 -0.052 0.000 0.267 174 A C -1.307 176.229 177.584 -0.081 0.000 1.290 174 A CA -0.864 51.131 52.037 -0.071 0.000 0.928 174 A CB 0.950 19.908 19.000 -0.071 0.000 1.066 174 A HN -0.282 7.600 8.150 -0.113 0.200 0.516 175 E N -0.453 119.689 120.200 -0.096 0.000 2.133 175 E HA 0.109 4.410 4.350 -0.082 0.000 0.274 175 E C -0.884 175.682 176.600 -0.058 0.000 0.930 175 E CA -1.213 55.133 56.400 -0.091 0.000 0.770 175 E CB 1.249 30.869 29.700 -0.132 0.000 1.104 175 E HN -0.072 8.014 8.360 -0.104 0.211 0.403 176 Q N 5.352 125.126 119.800 -0.043 0.000 2.452 176 Q HA 0.013 4.339 4.340 -0.024 0.000 0.230 176 Q C -0.782 175.208 176.000 -0.018 0.000 1.180 176 Q CA 0.315 56.102 55.803 -0.027 0.000 0.914 176 Q CB -0.939 27.785 28.738 -0.023 0.000 1.408 176 Q HN 0.493 8.735 8.270 -0.046 0.000 0.520 177 A N 4.175 126.987 122.820 -0.013 0.000 2.609 177 A HA 0.212 4.533 4.320 0.001 0.000 0.291 177 A C -1.761 175.827 177.584 0.008 0.000 1.096 177 A CA -0.471 51.566 52.037 0.000 0.000 0.684 177 A CB 1.742 20.746 19.000 0.007 0.000 1.282 177 A HN -0.230 7.911 8.150 -0.016 0.000 0.412 178 S N -0.564 115.145 115.700 0.014 0.000 2.576 178 S HA 0.079 4.559 4.470 0.016 0.000 0.276 178 S C 1.793 176.413 174.600 0.034 0.000 1.339 178 S CA -0.901 57.311 58.200 0.019 0.000 1.039 178 S CB 0.811 64.020 63.200 0.015 0.000 0.902 178 S HN -0.101 8.216 8.310 0.013 0.000 0.516 179 Q N 6.064 125.886 119.800 0.036 0.000 2.197 179 Q HA -0.322 4.047 4.340 0.049 0.000 0.207 179 Q C 1.708 177.749 176.000 0.069 0.000 0.984 179 Q CA 3.158 58.991 55.803 0.050 0.000 0.869 179 Q CB -0.152 28.614 28.738 0.047 0.000 0.906 179 Q HN 0.657 8.944 8.270 0.029 0.000 0.426 180 E N -0.299 119.938 120.200 0.062 0.000 2.130 180 E HA -0.283 4.119 4.350 0.085 0.000 0.196 180 E C 2.339 179.011 176.600 0.121 0.000 0.998 180 E CA 2.704 59.150 56.400 0.078 0.000 0.806 180 E CB -0.558 29.169 29.700 0.046 0.000 0.738 180 E HN -0.631 7.740 8.360 0.046 0.017 0.459 181 V N -0.230 119.748 119.914 0.107 0.000 2.358 181 V HA -0.548 3.688 4.120 0.194 0.000 0.246 181 V C 1.251 177.478 176.094 0.222 0.000 1.047 181 V CA 3.925 66.323 62.300 0.164 0.000 1.035 181 V CB -0.214 31.673 31.823 0.107 0.000 0.658 181 V HN -0.028 8.070 8.190 0.073 0.136 0.452 182 K N 0.275 120.762 120.400 0.144 0.000 2.032 182 K HA -0.421 3.982 4.320 0.139 0.000 0.209 182 K C 2.604 179.291 176.600 0.145 0.000 1.048 182 K CA 3.641 60.004 56.287 0.128 0.000 0.927 182 K CB -0.403 32.142 32.500 0.074 0.000 0.712 182 K HN -0.601 7.621 8.250 0.106 0.091 0.441 183 N N -1.705 117.084 118.700 0.148 0.000 2.104 183 N HA -0.240 4.564 4.740 0.108 0.000 0.190 183 N C 1.399 177.004 175.510 0.158 0.000 1.024 183 N CA 2.867 55.999 53.050 0.137 0.000 0.853 183 N CB -0.376 38.190 38.487 0.132 0.000 1.008 183 N HN -0.426 8.037 8.380 0.140 0.000 0.424 184 W N 1.175 122.501 121.300 0.044 0.000 2.488 184 W HA -0.158 4.523 4.660 0.035 0.000 0.304 184 W C 2.022 178.573 176.519 0.053 0.000 1.175 184 W CA 3.244 60.614 57.345 0.041 0.000 1.365 184 W CB 0.490 29.972 29.460 0.036 0.000 1.131 184 W HN -0.523 7.792 8.180 0.366 0.085 0.520 185 M N -0.635 119.207 119.600 0.402 0.000 2.067 185 M HA -0.458 4.096 4.480 0.122 0.000 0.260 185 M C 1.334 177.656 176.300 0.036 0.000 1.069 185 M CA 4.252 59.704 55.300 0.253 0.000 1.117 185 M CB 0.271 33.117 32.600 0.410 0.000 1.334 185 M HN 0.861 9.357 8.290 0.550 0.124 0.407 186 T N -1.023 113.576 114.554 0.075 0.000 3.139 186 T HA -0.243 3.885 4.350 -0.370 0.000 0.267 186 T C 0.730 175.330 174.700 -0.167 0.000 1.164 186 T CA 3.060 65.096 62.100 -0.107 0.000 1.075 186 T CB -0.711 68.149 68.868 -0.013 0.000 0.904 186 T HN -0.148 8.065 8.240 0.152 0.118 0.540 187 E N -3.213 116.872 120.200 -0.192 0.000 2.465 187 E HA 0.164 4.423 4.350 -0.151 0.000 0.209 187 E C 0.332 176.719 176.600 -0.355 0.000 0.951 187 E CA 0.326 56.593 56.400 -0.223 0.000 0.997 187 E CB 1.753 31.343 29.700 -0.183 0.000 1.025 187 E HN -0.431 7.574 8.360 -0.200 0.235 0.500 188 T N -0.189 114.046 114.554 -0.532 0.000 3.156 188 T HA 0.152 4.216 4.350 -0.477 0.000 0.236 188 T C 0.784 175.284 174.700 -0.333 0.000 0.978 188 T CA 2.276 64.009 62.100 -0.612 0.000 1.240 188 T CB 1.167 69.217 68.868 -1.364 0.000 0.951 188 T HN -0.402 7.391 8.240 -0.521 0.135 0.420 189 L N 1.580 122.660 121.223 -0.239 0.000 2.465 189 L HA -0.087 4.247 4.340 -0.009 0.000 0.224 189 L C 1.331 178.209 176.870 0.014 0.000 1.145 189 L CA 1.813 56.648 54.840 -0.008 0.000 0.834 189 L CB -0.938 41.228 42.059 0.178 0.000 0.944 189 L HN -0.397 7.644 8.230 -0.314 0.000 0.451 190 L N -0.064 121.058 121.223 -0.168 0.000 2.093 190 L HA -0.113 4.047 4.340 -0.299 0.000 0.208 190 L C 0.821 177.672 176.870 -0.032 0.000 1.085 190 L CA 3.069 57.778 54.840 -0.217 0.000 0.755 190 L CB 0.214 42.066 42.059 -0.346 0.000 0.904 190 L HN -0.605 7.429 8.230 -0.226 0.061 0.435 191 V N -4.572 115.276 119.914 -0.110 0.000 3.590 191 V HA -0.108 3.892 4.120 -0.201 0.000 0.265 191 V C 0.882 176.889 176.094 -0.145 0.000 1.239 191 V CA 1.500 63.703 62.300 -0.162 0.000 1.117 191 V CB -0.042 31.672 31.823 -0.182 0.000 0.818 191 V HN -0.739 7.367 8.190 -0.141 0.000 0.451 192 Q N 1.081 120.825 119.800 -0.093 0.000 2.008 192 Q HA -0.230 4.071 4.340 -0.066 0.000 0.196 192 Q C 1.680 177.662 176.000 -0.030 0.000 0.973 192 Q CA 3.087 58.859 55.803 -0.053 0.000 0.826 192 Q CB 0.043 28.771 28.738 -0.016 0.000 0.894 192 Q HN -0.642 7.420 8.270 -0.083 0.158 0.439 193 N N -1.117 117.599 118.700 0.027 0.000 2.571 193 N HA -0.110 4.669 4.740 0.065 0.000 0.189 193 N C -0.939 174.524 175.510 -0.078 0.000 1.154 193 N CA 0.670 53.764 53.050 0.072 0.000 0.907 193 N CB -0.180 38.465 38.487 0.264 0.000 0.977 193 N HN -0.575 7.849 8.380 0.074 0.000 0.449 194 A N -2.014 120.652 122.820 -0.257 0.000 2.366 194 A HA -0.113 3.796 4.320 -0.685 0.000 0.250 194 A C -0.915 176.568 177.584 -0.168 0.000 1.099 194 A CA 0.135 51.943 52.037 -0.383 0.000 0.794 194 A CB 0.693 19.485 19.000 -0.347 0.000 1.056 194 A HN -0.248 7.569 8.150 -0.195 0.216 0.499 195 N N -3.219 115.410 118.700 -0.118 0.000 2.508 195 N HA -0.060 4.663 4.740 -0.028 0.000 0.264 195 N C -0.399 175.072 175.510 -0.064 0.000 1.216 195 N CA -2.395 50.625 53.050 -0.050 0.000 0.943 195 N CB -1.034 37.449 38.487 -0.008 0.000 1.113 195 N HN -0.015 8.291 8.380 -0.124 0.000 0.447 196 P HA -0.156 4.233 4.420 -0.053 0.000 0.231 196 P C -0.915 176.354 177.300 -0.053 0.000 1.154 196 P CA 1.740 64.812 63.100 -0.045 0.000 0.762 196 P CB -0.323 31.362 31.700 -0.026 0.000 0.790 197 D N -4.115 116.252 120.400 -0.056 0.000 2.490 197 D HA 0.025 4.634 4.640 -0.052 0.000 0.244 197 D C 0.964 177.208 176.300 -0.094 0.000 0.979 197 D CA 2.802 56.768 54.000 -0.057 0.000 0.924 197 D CB 0.360 41.140 40.800 -0.033 0.000 1.075 197 D HN -0.187 8.140 8.370 -0.051 0.012 0.488 198 C N -0.369 118.857 119.300 -0.123 0.000 2.422 198 C HA -0.337 4.003 4.460 -0.200 0.000 0.279 198 C C 1.750 176.578 174.990 -0.271 0.000 1.305 198 C CA 4.532 63.415 59.018 -0.224 0.000 1.757 198 C CB 0.303 27.860 27.740 -0.304 0.000 1.962 198 C HN 0.707 9.412 8.230 -0.096 -0.532 0.499 199 K N -0.326 119.944 120.400 -0.216 0.000 2.097 199 K HA -0.328 3.846 4.320 -0.243 0.000 0.206 199 K C 1.824 178.332 176.600 -0.153 0.000 1.049 199 K CA 3.484 59.654 56.287 -0.195 0.000 0.933 199 K CB -0.903 31.512 32.500 -0.143 0.000 0.717 199 K HN -0.434 7.692 8.250 -0.178 0.017 0.442 200 T N 2.595 117.076 114.554 -0.121 0.000 2.701 200 T HA -0.289 4.009 4.350 -0.086 0.000 0.263 200 T C 1.745 176.385 174.700 -0.100 0.000 1.040 200 T CA 3.988 66.031 62.100 -0.094 0.000 1.147 200 T CB -0.181 68.644 68.868 -0.071 0.000 0.865 200 T HN -0.903 7.259 8.240 -0.116 0.009 0.426 201 I N 1.855 122.359 120.570 -0.110 0.000 2.142 201 I HA -0.453 3.667 4.170 -0.082 0.000 0.240 201 I C 1.039 177.077 176.117 -0.130 0.000 1.078 201 I CA 3.446 64.683 61.300 -0.106 0.000 1.343 201 I CB 0.102 38.041 38.000 -0.101 0.000 1.046 201 I HN -0.805 7.337 8.210 -0.114 0.000 0.405 202 L N -1.972 119.136 121.223 -0.192 0.000 2.081 202 L HA -0.523 3.697 4.340 -0.200 0.000 0.212 202 L C 2.245 179.020 176.870 -0.159 0.000 1.080 202 L CA 2.885 57.592 54.840 -0.222 0.000 0.754 202 L CB -0.725 41.115 42.059 -0.365 0.000 0.893 202 L HN 0.113 8.108 8.230 -0.222 0.102 0.433 203 K N -1.579 118.738 120.400 -0.139 0.000 2.026 203 K HA -0.340 3.916 4.320 -0.106 0.000 0.208 203 K C 2.651 179.203 176.600 -0.080 0.000 1.048 203 K CA 2.917 59.142 56.287 -0.104 0.000 0.929 203 K CB -0.239 32.206 32.500 -0.093 0.000 0.713 203 K HN -0.662 7.399 8.250 -0.148 0.101 0.439 204 A N -0.348 122.427 122.820 -0.075 0.000 2.024 204 A HA -0.191 4.099 4.320 -0.050 0.000 0.220 204 A C 1.417 178.969 177.584 -0.054 0.000 1.164 204 A CA 2.567 54.569 52.037 -0.058 0.000 0.643 204 A CB -0.956 18.012 19.000 -0.053 0.000 0.806 204 A HN -0.533 7.495 8.150 -0.083 0.072 0.451 205 L N -5.257 115.927 121.223 -0.065 0.000 2.046 205 L HA -0.204 4.108 4.340 -0.046 0.000 0.208 205 L C 0.704 177.546 176.870 -0.046 0.000 1.077 205 L CA 0.678 55.484 54.840 -0.056 0.000 0.747 205 L CB 0.263 42.281 42.059 -0.067 0.000 0.896 205 L HN -0.748 7.284 8.230 -0.081 0.149 0.432 206 G N -4.656 104.112 108.800 -0.052 0.000 2.402 206 G HA2 -0.010 3.925 3.960 -0.042 0.000 0.666 206 G HA3 -0.010 3.930 3.960 -0.034 0.000 0.666 206 G C -2.211 172.662 174.900 -0.046 0.000 1.402 206 G CA -0.830 44.244 45.100 -0.043 0.000 0.920 206 G HN -0.805 7.359 8.290 -0.065 0.087 0.651 207 P HA -0.040 4.346 4.420 -0.056 0.000 0.247 207 P C -0.589 176.692 177.300 -0.031 0.000 1.225 207 P CA 1.209 64.284 63.100 -0.043 0.000 0.768 207 P CB -0.189 31.488 31.700 -0.037 0.000 1.020 208 A N -2.246 120.559 122.820 -0.025 0.000 2.259 208 A HA 0.127 4.441 4.320 -0.010 0.000 0.213 208 A C -0.229 177.347 177.584 -0.012 0.000 1.209 208 A CA -1.053 50.975 52.037 -0.014 0.000 0.910 208 A CB 0.079 19.073 19.000 -0.010 0.000 0.946 208 A HN -0.266 7.737 8.150 -0.028 0.130 0.497 209 A N -0.484 122.323 122.820 -0.021 0.000 2.587 209 A HA -0.200 4.387 4.320 -0.013 -0.275 0.233 209 A C -0.232 177.350 177.584 -0.003 0.000 1.049 209 A CA 0.804 52.831 52.037 -0.017 0.000 0.754 209 A CB 0.247 19.227 19.000 -0.034 0.000 0.977 209 A HN -0.646 7.377 8.150 -0.030 0.109 0.509 210 T N 0.750 115.309 114.554 0.009 0.000 2.897 210 T HA 0.118 4.485 4.350 0.028 0.000 0.278 210 T C 0.765 175.491 174.700 0.042 0.000 0.981 210 T CA -0.775 61.339 62.100 0.024 0.000 0.973 210 T CB 2.327 71.206 68.868 0.018 0.000 1.092 210 T HN -0.755 7.699 8.240 0.005 -0.211 0.543 211 L N 4.044 125.300 121.223 0.055 0.000 2.012 211 L HA -0.325 4.101 4.340 0.144 0.000 0.210 211 L C 1.769 178.674 176.870 0.059 0.000 1.073 211 L CA 4.604 59.490 54.840 0.077 0.000 0.748 211 L CB -0.257 41.812 42.059 0.016 0.000 0.891 211 L HN 0.539 8.798 8.230 0.049 0.000 0.431 212 E N -1.556 118.656 120.200 0.020 0.000 2.118 212 E HA -0.391 3.964 4.350 0.008 0.000 0.195 212 E C 2.562 179.180 176.600 0.029 0.000 0.992 212 E CA 3.735 60.143 56.400 0.014 0.000 0.804 212 E CB -0.667 29.034 29.700 0.001 0.000 0.741 212 E HN 0.436 8.802 8.360 0.010 0.000 0.458 213 E N -1.164 119.052 120.200 0.027 0.000 2.107 213 E HA -0.242 4.116 4.350 0.012 0.000 0.191 213 E C 2.402 179.016 176.600 0.025 0.000 0.982 213 E CA 2.656 59.066 56.400 0.017 0.000 0.809 213 E CB -0.263 29.439 29.700 0.003 0.000 0.756 213 E HN 0.143 8.408 8.360 0.024 0.110 0.459 214 M N -0.517 119.114 119.600 0.052 0.000 2.077 214 M HA -0.417 4.033 4.480 -0.051 0.000 0.261 214 M C 2.432 178.836 176.300 0.172 0.000 1.070 214 M CA 4.449 59.782 55.300 0.055 0.000 1.125 214 M CB 0.390 33.070 32.600 0.134 0.000 1.339 214 M HN 0.281 8.413 8.290 0.065 0.197 0.409 215 M N -2.279 117.476 119.600 0.259 0.000 2.067 215 M HA -0.379 4.364 4.480 0.439 0.000 0.260 215 M C 2.257 178.638 176.300 0.136 0.000 1.069 215 M CA 3.632 59.085 55.300 0.256 0.000 1.117 215 M CB -0.061 32.615 32.600 0.127 0.000 1.334 215 M HN 0.404 8.821 8.290 0.211 0.000 0.407 216 T N -0.154 114.447 114.554 0.078 0.000 2.708 216 T HA -0.276 4.100 4.350 0.043 0.000 0.266 216 T C 1.929 176.650 174.700 0.035 0.000 1.037 216 T CA 4.089 66.216 62.100 0.045 0.000 1.146 216 T CB -0.015 68.868 68.868 0.025 0.000 0.865 216 T HN -0.497 7.787 8.240 0.073 0.000 0.435 217 A N 0.390 123.225 122.820 0.025 0.000 2.121 217 A HA -0.149 4.172 4.320 0.001 0.000 0.218 217 A C 0.834 178.418 177.584 -0.001 0.000 1.154 217 A CA 2.154 54.192 52.037 0.002 0.000 0.679 217 A CB -0.929 18.060 19.000 -0.019 0.000 0.795 217 A HN 0.072 8.129 8.150 0.029 0.110 0.458 218 C N -2.838 116.476 119.300 0.025 0.000 2.613 218 C HA 0.101 4.552 4.460 -0.016 0.000 0.273 218 C C -0.465 174.557 174.990 0.053 0.000 1.304 218 C CA 0.068 59.103 59.018 0.028 0.000 1.702 218 C CB -0.435 27.352 27.740 0.079 0.000 1.792 218 C HN -0.419 7.689 8.230 0.056 0.156 0.588 219 Q N 1.123 120.950 119.800 0.045 0.000 2.274 219 Q HA -0.130 4.242 4.340 0.054 0.000 0.280 219 Q C 0.849 176.865 176.000 0.028 0.000 1.047 219 Q CA 2.297 58.125 55.803 0.041 0.000 0.907 219 Q CB -0.250 28.507 28.738 0.031 0.000 1.171 219 Q HN -0.509 7.578 8.270 0.039 0.207 0.381 220 G N 3.493 112.312 108.800 0.031 0.000 2.195 220 G HA2 -0.227 3.747 3.960 0.023 0.000 0.246 220 G HA3 -0.227 3.742 3.960 0.016 0.000 0.246 220 G C 0.010 174.922 174.900 0.020 0.000 0.984 220 G CA 0.141 45.254 45.100 0.022 0.000 0.633 220 G HN 0.542 8.855 8.290 0.039 0.000 0.525 221 V N 1.846 121.775 119.914 0.024 0.000 2.358 221 V HA -0.181 3.942 4.120 0.005 0.000 0.246 221 V C 0.034 176.143 176.094 0.025 0.000 1.047 221 V CA 2.234 64.544 62.300 0.017 0.000 1.035 221 V CB 0.442 32.273 31.823 0.013 0.000 0.658 221 V HN -0.334 7.789 8.190 0.032 0.086 0.452 222 G N -4.325 104.500 108.800 0.042 0.000 2.597 222 G HA2 0.342 4.323 3.960 0.034 0.000 0.317 222 G HA3 0.342 4.337 3.960 0.057 0.000 0.317 222 G C -1.854 173.069 174.900 0.039 0.000 1.230 222 G CA -1.527 43.599 45.100 0.043 0.000 0.996 222 G HN -0.696 7.625 8.290 0.051 0.000 0.490 223 G N -1.737 107.084 108.800 0.036 0.000 2.621 223 G HA2 0.298 4.275 3.960 0.028 0.000 0.271 223 G HA3 0.298 4.275 3.960 0.027 0.000 0.271 223 G C -1.703 173.220 174.900 0.038 0.000 1.236 223 G CA -1.556 43.563 45.100 0.032 0.000 0.958 223 G HN -0.147 8.165 8.290 0.037 0.000 0.512 224 P HA 0.047 4.498 4.420 0.051 0.000 0.268 224 P C 0.330 177.659 177.300 0.049 0.000 1.205 224 P CA 0.080 63.208 63.100 0.045 0.000 0.771 224 P CB 0.562 32.286 31.700 0.041 0.000 0.858 225 G N 1.180 110.021 108.800 0.070 0.000 2.662 225 G HA2 -0.080 3.913 3.960 0.055 0.000 0.212 225 G HA3 -0.080 3.928 3.960 0.080 0.000 0.212 225 G C -0.610 174.349 174.900 0.099 0.000 1.141 225 G CA -0.067 45.078 45.100 0.074 0.000 0.797 225 G HN 0.162 8.498 8.290 0.078 0.000 0.531 226 H N 0.455 119.533 119.070 0.013 0.000 2.727 226 H HA 0.440 5.001 4.556 0.009 0.000 0.330 226 H C -1.559 173.774 175.328 0.009 0.000 0.986 226 H CA -0.173 55.880 56.048 0.009 0.000 1.251 226 H CB -0.291 29.475 29.762 0.007 0.000 1.493 226 H HN -0.476 7.899 8.280 0.158 0.000 0.515 227 K N 4.729 124.932 120.400 -0.328 0.000 2.675 227 K HA -0.034 4.218 4.320 -0.112 0.000 0.280 227 K C -0.976 175.513 176.600 -0.184 0.000 0.993 227 K CA 0.242 56.429 56.287 -0.166 0.000 0.863 227 K CB 1.892 34.370 32.500 -0.037 0.000 1.438 227 K HN 0.120 8.092 8.250 -0.464 0.000 0.389 228 A N 2.999 125.753 122.820 -0.111 0.000 3.941 228 A HA -0.392 3.897 4.320 -0.052 0.000 0.355 228 A C -0.476 177.041 177.584 -0.111 0.000 1.675 228 A CA 1.747 53.735 52.037 -0.082 0.000 0.874 228 A CB -0.859 18.107 19.000 -0.057 0.000 1.486 228 A HN 0.506 8.614 8.150 -0.070 0.000 0.583 229 R N -0.432 119.998 120.500 -0.117 0.000 1.098 229 R HA -0.227 4.059 4.340 -0.090 0.000 0.420 229 R C -1.383 174.881 176.300 -0.061 0.000 1.363 229 R CA -0.030 56.006 56.100 -0.107 0.000 1.363 229 R CB 0.399 30.597 30.300 -0.171 0.000 3.756 229 R HN 0.105 8.311 8.270 -0.103 0.003 0.493 230 V N 3.535 123.424 119.914 -0.041 0.000 2.427 230 V HA 0.207 4.313 4.120 -0.023 0.000 0.286 230 V C -0.457 175.627 176.094 -0.017 0.000 1.034 230 V CA -1.446 60.839 62.300 -0.024 0.000 0.893 230 V CB 1.019 32.831 31.823 -0.018 0.000 0.982 230 V HN 0.152 8.317 8.190 -0.042 0.000 0.452 231 L N 0.000 121.217 121.223 -0.011 0.000 2.949 231 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 231 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 231 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 231 L HN 0.000 8.223 8.230 -0.011 0.000 0.502