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 1g7d_1_A DATA FIRST_RESID 155 DATA SEQUENCE PGCLPAYDAL AGQFIEASSR EARQAILKQG QDGLSGVKET DKKWASQYLK DATA SEQUENCE IMGKILDQGE DFPASELARI SKLIENKMSE GKKEELQRSL NILTAFRKKG DATA SEQUENCE AEKEEL 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 155 P HA 0.000 4.397 4.420 -0.039 0.000 0.216 155 P C 0.000 177.269 177.300 -0.051 0.000 1.155 155 P CA 0.000 63.080 63.100 -0.033 0.000 0.800 155 P CB 0.000 31.682 31.700 -0.030 0.000 0.726 156 G N -0.142 108.606 108.800 -0.087 0.000 2.486 156 G HA2 -0.159 3.741 3.960 -0.099 0.000 0.220 156 G HA3 -0.159 3.752 3.960 -0.082 0.000 0.220 156 G C -0.796 174.003 174.900 -0.168 0.000 1.313 156 G CA 0.081 45.118 45.100 -0.105 0.000 1.187 156 G HN 0.305 9.097 8.290 -0.105 -0.565 0.599 157 C N 2.453 121.629 119.300 -0.206 0.000 2.758 157 C HA -0.207 4.028 4.460 -0.375 0.000 0.371 157 C C 0.171 174.966 174.990 -0.323 0.000 1.342 157 C CA 1.138 59.977 59.018 -0.298 0.000 2.257 157 C CB 0.903 28.486 27.740 -0.262 0.000 2.621 157 C HN -0.085 8.104 8.230 -0.169 -0.060 0.730 158 L N 3.882 124.798 121.223 -0.513 0.000 2.321 158 L HA 0.330 4.463 4.340 -0.346 0.000 0.272 158 L C -0.745 175.761 176.870 -0.605 0.000 1.050 158 L CA -2.333 52.154 54.840 -0.588 0.000 0.893 158 L CB -0.256 41.372 42.059 -0.719 0.000 1.272 158 L HN 0.405 8.593 8.230 -0.633 -0.337 0.435 159 P HA -0.128 4.162 4.420 -0.216 0.000 0.230 159 P C 0.828 178.034 177.300 -0.157 0.000 1.158 159 P CA 1.709 64.681 63.100 -0.212 0.000 0.769 159 P CB -0.065 31.553 31.700 -0.137 0.000 0.807 160 A N -2.011 120.709 122.820 -0.166 0.000 2.032 160 A HA -0.277 4.017 4.320 -0.044 0.000 0.221 160 A C 1.559 179.138 177.584 -0.009 0.000 1.165 160 A CA 2.453 54.443 52.037 -0.078 0.000 0.645 160 A CB -0.843 18.119 19.000 -0.064 0.000 0.807 160 A HN 0.233 8.199 8.150 -0.216 0.054 0.453 161 Y N -3.103 117.078 120.300 -0.199 0.000 2.200 161 Y HA -0.328 4.079 4.550 -0.237 0.000 0.290 161 Y C 2.131 177.987 175.900 -0.074 0.000 1.137 161 Y CA 0.559 58.575 58.100 -0.140 0.000 1.163 161 Y CB -1.316 37.150 38.460 0.011 0.000 0.988 161 Y HN -0.213 7.789 8.280 -0.228 0.141 0.518 162 D N -0.592 119.842 120.400 0.056 0.000 2.097 162 D HA -0.438 4.178 4.640 -0.040 0.000 0.197 162 D C 1.341 177.652 176.300 0.018 0.000 0.984 162 D CA 3.244 57.239 54.000 -0.009 0.000 0.826 162 D CB 0.152 40.925 40.800 -0.046 0.000 0.973 162 D HN -0.481 7.797 8.370 0.004 0.095 0.460 163 A N 0.818 123.648 122.820 0.017 0.000 1.865 163 A HA -0.400 3.937 4.320 0.027 0.000 0.217 163 A C 1.837 179.467 177.584 0.077 0.000 1.191 163 A CA 3.409 55.465 52.037 0.032 0.000 0.623 163 A CB -0.484 18.523 19.000 0.013 0.000 0.826 163 A HN 0.122 8.268 8.150 -0.007 0.000 0.444 164 L N -1.117 120.166 121.223 0.099 0.000 1.963 164 L HA -0.572 3.875 4.340 0.178 0.000 0.220 164 L C 2.208 179.228 176.870 0.250 0.000 1.076 164 L CA 3.585 58.534 54.840 0.182 0.000 0.772 164 L CB -0.527 41.647 42.059 0.193 0.000 0.892 164 L HN 0.323 8.472 8.230 0.069 0.122 0.435 165 A N -2.129 120.811 122.820 0.199 0.000 1.884 165 A HA -0.433 3.977 4.320 0.150 0.000 0.219 165 A C 2.197 179.871 177.584 0.150 0.000 1.197 165 A CA 3.106 55.230 52.037 0.146 0.000 0.637 165 A CB -0.893 18.125 19.000 0.030 0.000 0.827 165 A HN 0.087 8.338 8.150 0.168 0.000 0.450 166 G N -2.461 106.401 108.800 0.103 0.000 2.459 166 G HA2 -0.413 3.591 3.960 0.072 0.000 0.217 166 G HA3 -0.413 3.582 3.960 0.058 0.000 0.217 166 G C 1.724 176.693 174.900 0.115 0.000 1.183 166 G CA 1.782 46.933 45.100 0.085 0.000 0.776 166 G HN 0.303 8.533 8.290 0.078 0.107 0.552 167 Q N 2.294 122.165 119.800 0.119 0.000 2.135 167 Q HA -0.289 4.283 4.340 0.069 -0.190 0.204 167 Q C 2.639 178.722 176.000 0.138 0.000 0.981 167 Q CA 2.805 58.669 55.803 0.102 0.000 0.856 167 Q CB -0.381 28.406 28.738 0.082 0.000 0.902 167 Q HN 0.170 8.401 8.270 0.111 0.106 0.425 168 F N -0.225 119.753 119.950 0.047 0.000 2.171 168 F HA -0.344 4.209 4.527 0.044 0.000 0.300 168 F C 1.103 176.929 175.800 0.043 0.000 1.090 168 F CA 2.810 60.840 58.000 0.050 0.000 1.293 168 F CB -0.023 39.020 39.000 0.071 0.000 1.013 168 F HN 0.009 8.499 8.300 0.342 0.016 0.486 169 I N -2.185 118.562 120.570 0.295 0.000 2.113 169 I HA -0.600 3.696 4.170 0.209 0.000 0.238 169 I C 2.248 178.435 176.117 0.117 0.000 1.070 169 I CA 1.813 63.223 61.300 0.183 0.000 1.332 169 I CB -1.490 36.582 38.000 0.120 0.000 1.044 169 I HN -0.610 7.670 8.210 0.266 0.090 0.402 170 E N -0.594 119.658 120.200 0.087 0.000 2.171 170 E HA -0.352 4.025 4.350 0.044 0.000 0.197 170 E C 0.174 176.792 176.600 0.031 0.000 0.997 170 E CA 1.830 58.260 56.400 0.050 0.000 0.810 170 E CB -0.345 29.379 29.700 0.040 0.000 0.738 170 E HN -0.633 7.785 8.360 0.097 0.000 0.467 171 A N -0.832 122.001 122.820 0.021 0.000 2.545 171 A HA -0.166 4.139 4.320 -0.026 0.000 0.253 171 A C 1.121 178.698 177.584 -0.010 0.000 1.074 171 A CA 0.539 52.562 52.037 -0.024 0.000 0.760 171 A CB 0.394 19.334 19.000 -0.102 0.000 1.005 171 A HN -0.446 7.684 8.150 0.046 0.048 0.506 172 S N 3.901 119.593 115.700 -0.013 0.000 2.357 172 S HA -0.215 4.260 4.470 0.009 0.000 0.221 172 S C -0.029 174.567 174.600 -0.007 0.000 1.031 172 S CA 1.356 59.554 58.200 -0.003 0.000 0.982 172 S CB 0.197 63.395 63.200 -0.004 0.000 0.853 172 S HN 0.257 8.556 8.310 -0.017 0.000 0.458 173 S N 1.852 117.538 115.700 -0.023 0.000 2.578 173 S HA 0.152 4.615 4.470 -0.012 0.000 0.283 173 S C 0.503 175.078 174.600 -0.043 0.000 1.195 173 S CA -1.095 57.090 58.200 -0.025 0.000 1.050 173 S CB 2.290 65.475 63.200 -0.026 0.000 1.012 173 S HN -0.439 7.847 8.310 -0.039 0.000 0.511 174 R N 2.846 123.330 120.500 -0.027 0.000 2.159 174 R HA -0.410 3.911 4.340 -0.032 0.000 0.237 174 R C 1.526 177.785 176.300 -0.068 0.000 1.131 174 R CA 3.866 59.947 56.100 -0.032 0.000 0.982 174 R CB -0.124 30.176 30.300 -0.001 0.000 0.868 174 R HN 0.790 9.053 8.270 -0.013 0.000 0.453 175 E N -2.649 117.516 120.200 -0.058 0.000 2.076 175 E HA -0.181 4.134 4.350 -0.059 0.000 0.190 175 E C 1.677 178.222 176.600 -0.091 0.000 0.979 175 E CA 2.518 58.881 56.400 -0.062 0.000 0.807 175 E CB -0.933 28.743 29.700 -0.040 0.000 0.761 175 E HN 0.399 8.721 8.360 -0.041 0.014 0.454 176 A N -0.162 122.602 122.820 -0.094 0.000 1.933 176 A HA -0.276 3.989 4.320 -0.092 0.000 0.218 176 A C 2.249 179.708 177.584 -0.208 0.000 1.175 176 A CA 2.934 54.903 52.037 -0.113 0.000 0.628 176 A CB -0.654 18.296 19.000 -0.084 0.000 0.814 176 A HN -0.428 7.602 8.150 -0.073 0.076 0.444 177 R N -3.430 116.896 120.500 -0.290 0.000 2.096 177 R HA -0.441 3.406 4.340 -0.822 0.000 0.235 177 R C 2.630 178.601 176.300 -0.547 0.000 1.127 177 R CA 3.517 59.237 56.100 -0.633 0.000 0.968 177 R CB -0.394 29.541 30.300 -0.610 0.000 0.861 177 R HN 0.044 8.113 8.270 -0.201 0.080 0.440 178 Q N -0.938 118.709 119.800 -0.255 0.000 2.124 178 Q HA -0.318 3.954 4.340 -0.114 0.000 0.202 178 Q C 2.400 178.332 176.000 -0.112 0.000 0.977 178 Q CA 3.250 58.971 55.803 -0.137 0.000 0.850 178 Q CB -0.303 28.392 28.738 -0.071 0.000 0.901 178 Q HN 0.082 8.049 8.270 -0.195 0.187 0.429 179 A N 0.214 122.962 122.820 -0.119 0.000 1.933 179 A HA -0.236 4.056 4.320 -0.047 0.000 0.218 179 A C 2.061 179.602 177.584 -0.071 0.000 1.175 179 A CA 3.066 55.057 52.037 -0.077 0.000 0.628 179 A CB -0.850 18.110 19.000 -0.065 0.000 0.814 179 A HN 0.183 8.159 8.150 -0.136 0.092 0.444 180 I N -0.644 119.841 120.570 -0.142 0.000 2.394 180 I HA -0.423 3.744 4.170 -0.005 0.000 0.251 180 I C 1.540 177.681 176.117 0.041 0.000 1.136 180 I CA 3.839 65.093 61.300 -0.076 0.000 1.425 180 I CB -0.119 37.765 38.000 -0.193 0.000 1.079 180 I HN -0.468 7.512 8.210 -0.241 0.085 0.425 181 L N -0.091 121.135 121.223 0.005 0.000 2.046 181 L HA -0.356 4.115 4.340 0.220 0.000 0.208 181 L C 1.682 178.594 176.870 0.070 0.000 1.077 181 L CA 3.500 58.407 54.840 0.112 0.000 0.747 181 L CB -1.049 41.064 42.059 0.089 0.000 0.896 181 L HN 0.021 8.089 8.230 -0.156 0.069 0.432 182 K N -1.198 119.218 120.400 0.027 0.000 2.097 182 K HA -0.448 3.884 4.320 0.020 0.000 0.206 182 K C 2.237 178.868 176.600 0.050 0.000 1.049 182 K CA 3.254 59.555 56.287 0.024 0.000 0.933 182 K CB -0.128 32.374 32.500 0.003 0.000 0.717 182 K HN 0.126 8.186 8.250 -0.004 0.187 0.442 183 Q N -1.552 118.287 119.800 0.065 0.000 2.045 183 Q HA -0.302 4.080 4.340 0.070 0.000 0.206 183 Q C 2.612 178.702 176.000 0.151 0.000 0.991 183 Q CA 3.311 59.169 55.803 0.091 0.000 0.851 183 Q CB -0.559 28.235 28.738 0.093 0.000 0.911 183 Q HN 0.391 8.500 8.270 0.044 0.187 0.418 184 G N -2.275 106.659 108.800 0.224 0.000 2.440 184 G HA2 -0.342 3.935 3.960 0.529 0.000 0.218 184 G HA3 -0.342 3.911 3.960 0.488 0.000 0.218 184 G C 2.099 177.099 174.900 0.166 0.000 1.154 184 G CA 1.835 47.160 45.100 0.375 0.000 0.767 184 G HN -0.291 8.123 8.290 0.206 0.000 0.552 185 Q N 1.029 120.869 119.800 0.067 0.000 2.172 185 Q HA -0.218 4.101 4.340 -0.035 0.000 0.200 185 Q C 1.583 177.601 176.000 0.030 0.000 0.964 185 Q CA 2.821 58.628 55.803 0.008 0.000 0.855 185 Q CB -0.126 28.605 28.738 -0.013 0.000 0.918 185 Q HN -0.565 7.653 8.270 0.076 0.099 0.444 186 D N -1.137 119.294 120.400 0.051 0.000 2.097 186 D HA -0.098 4.562 4.640 0.032 0.000 0.197 186 D C 2.409 178.748 176.300 0.065 0.000 0.984 186 D CA 2.585 56.613 54.000 0.047 0.000 0.826 186 D CB 0.169 40.995 40.800 0.044 0.000 0.973 186 D HN 0.072 8.373 8.370 0.061 0.105 0.460 187 G N -0.655 108.205 108.800 0.101 0.000 2.462 187 G HA2 -0.274 3.747 3.960 0.102 0.000 0.220 187 G HA3 -0.274 3.791 3.960 0.175 0.000 0.220 187 G C 1.517 176.492 174.900 0.125 0.000 1.121 187 G CA 2.084 47.260 45.100 0.128 0.000 0.758 187 G HN 0.232 8.592 8.290 0.115 0.000 0.559 188 L N 0.121 121.405 121.223 0.101 0.000 2.189 188 L HA -0.396 4.005 4.340 0.101 0.000 0.214 188 L C 1.789 178.695 176.870 0.060 0.000 1.097 188 L CA 2.402 57.285 54.840 0.072 0.000 0.764 188 L CB -0.452 41.616 42.059 0.015 0.000 0.900 188 L HN -0.834 7.297 8.230 0.089 0.153 0.436 189 S N -1.109 114.622 115.700 0.052 0.000 2.428 189 S HA -0.243 4.247 4.470 0.032 0.000 0.230 189 S C 1.528 176.157 174.600 0.048 0.000 1.014 189 S CA 3.582 61.806 58.200 0.041 0.000 0.957 189 S CB -0.255 62.965 63.200 0.034 0.000 0.784 189 S HN -0.121 8.172 8.310 0.055 0.050 0.499 190 G N -0.439 108.398 108.800 0.062 0.000 2.850 190 G HA2 0.134 4.125 3.960 0.051 0.000 0.211 190 G HA3 0.134 4.131 3.960 0.061 0.000 0.211 190 G C -0.585 174.363 174.900 0.080 0.000 1.124 190 G CA -0.449 44.689 45.100 0.063 0.000 0.769 190 G HN -0.453 7.731 8.290 0.071 0.149 0.535 191 V N 1.725 121.702 119.914 0.105 0.000 2.617 191 V HA -0.208 3.994 4.120 0.136 0.000 0.304 191 V C -0.193 175.970 176.094 0.115 0.000 1.040 191 V CA 0.555 62.936 62.300 0.136 0.000 1.149 191 V CB 0.681 32.617 31.823 0.188 0.000 0.914 191 V HN -0.563 7.587 8.190 0.107 0.104 0.487 192 K N 6.928 127.400 120.400 0.120 0.000 2.469 192 K HA -0.245 4.123 4.320 0.079 0.000 0.274 192 K C -0.418 176.248 176.600 0.109 0.000 0.983 192 K CA 0.653 57.002 56.287 0.104 0.000 0.974 192 K CB 0.775 33.338 32.500 0.105 0.000 0.913 192 K HN 0.265 8.593 8.250 0.130 0.000 0.493 193 E N 4.208 124.456 120.200 0.079 0.000 2.452 193 E HA -0.201 4.181 4.350 0.054 0.000 0.261 193 E C 0.110 176.759 176.600 0.081 0.000 0.987 193 E CA 2.267 58.705 56.400 0.063 0.000 0.926 193 E CB -0.244 29.483 29.700 0.045 0.000 0.934 193 E HN 0.316 8.716 8.360 0.067 0.000 0.452 194 T N 1.551 116.140 114.554 0.060 0.000 10.068 194 T HA -0.271 4.076 4.350 -0.005 0.000 0.348 194 T C 0.337 175.076 174.700 0.065 0.000 1.887 194 T CA 3.044 65.172 62.100 0.047 0.000 3.059 194 T CB -0.622 68.293 68.868 0.078 0.000 2.181 194 T HN 0.285 8.547 8.240 0.036 0.000 0.815 195 D N 1.639 122.158 120.400 0.199 0.000 2.348 195 D HA 0.054 4.985 4.640 0.485 0.000 0.211 195 D C 0.825 177.300 176.300 0.292 0.000 0.998 195 D CA 1.696 55.944 54.000 0.414 0.000 0.873 195 D CB -0.167 40.935 40.800 0.503 0.000 0.925 195 D HN -0.087 8.174 8.370 0.183 0.218 0.524 196 K N -1.152 119.326 120.400 0.130 0.000 2.281 196 K HA -0.399 3.998 4.320 0.129 0.000 0.203 196 K C 1.775 178.383 176.600 0.012 0.000 1.046 196 K CA 3.168 59.502 56.287 0.078 0.000 0.938 196 K CB -0.352 32.166 32.500 0.031 0.000 0.737 196 K HN -0.487 7.827 8.250 0.107 0.000 0.458 197 K N -0.809 119.545 120.400 -0.077 0.000 2.057 197 K HA -0.184 4.064 4.320 -0.120 0.000 0.206 197 K C 2.030 178.596 176.600 -0.056 0.000 1.050 197 K CA 2.654 58.847 56.287 -0.157 0.000 0.935 197 K CB -1.066 31.248 32.500 -0.311 0.000 0.715 197 K HN -0.618 7.528 8.250 -0.109 0.039 0.439 198 W N -1.033 120.318 121.300 0.085 0.000 2.358 198 W HA -0.330 4.406 4.660 0.127 0.000 0.303 198 W C 1.934 178.526 176.519 0.122 0.000 1.208 198 W CA 2.581 60.026 57.345 0.166 0.000 1.274 198 W CB -0.599 29.042 29.460 0.303 0.000 1.138 198 W HN -0.449 7.630 8.180 -0.006 0.097 0.515 199 A N -2.052 120.979 122.820 0.352 0.000 1.933 199 A HA -0.358 4.175 4.320 0.354 0.000 0.218 199 A C 2.105 179.348 177.584 -0.568 0.000 1.175 199 A CA 2.754 54.821 52.037 0.049 0.000 0.628 199 A CB -0.968 18.161 19.000 0.216 0.000 0.814 199 A HN -0.414 7.996 8.150 0.433 0.000 0.444 200 S N -2.474 113.052 115.700 -0.289 0.000 2.399 200 S HA -0.422 3.817 4.470 -0.385 0.000 0.231 200 S C 2.008 176.391 174.600 -0.361 0.000 1.022 200 S CA 4.164 62.172 58.200 -0.320 0.000 0.983 200 S CB -0.407 62.684 63.200 -0.182 0.000 0.803 200 S HN -0.168 7.990 8.310 -0.122 0.079 0.480 201 Q N 0.988 120.618 119.800 -0.283 0.000 1.993 201 Q HA -0.317 3.885 4.340 -0.229 0.000 0.202 201 Q C 2.297 177.986 176.000 -0.518 0.000 0.984 201 Q CA 3.063 58.704 55.803 -0.270 0.000 0.837 201 Q CB 0.038 28.724 28.738 -0.086 0.000 0.902 201 Q HN -0.646 7.375 8.270 -0.187 0.137 0.423 202 Y N -1.381 118.485 120.300 -0.723 0.000 2.165 202 Y HA -0.288 2.766 4.550 -2.494 0.000 0.286 202 Y C 1.566 177.000 175.900 -0.776 0.000 1.155 202 Y CA 2.056 59.412 58.100 -1.240 0.000 1.164 202 Y CB -1.342 36.530 38.460 -0.981 0.000 0.978 202 Y HN -0.845 7.151 8.280 -0.473 0.000 0.513 203 L N -2.054 118.722 121.223 -0.746 0.000 2.191 203 L HA -0.385 3.816 4.340 -0.231 0.000 0.212 203 L C 2.531 179.210 176.870 -0.317 0.000 1.103 203 L CA 2.571 57.142 54.840 -0.447 0.000 0.769 203 L CB -0.623 41.140 42.059 -0.493 0.000 0.908 203 L HN -0.440 7.061 8.230 -1.214 0.000 0.438 204 K N -0.910 119.277 120.400 -0.355 0.000 2.116 204 K HA -0.187 4.006 4.320 -0.212 0.000 0.203 204 K C 2.331 178.743 176.600 -0.313 0.000 1.052 204 K CA 1.601 57.726 56.287 -0.269 0.000 0.952 204 K CB -0.562 31.809 32.500 -0.215 0.000 0.729 204 K HN -0.389 7.458 8.250 -0.430 0.145 0.446 205 I N 1.366 121.672 120.570 -0.439 0.000 2.226 205 I HA -0.472 3.336 4.170 -0.603 0.000 0.245 205 I C 1.657 177.502 176.117 -0.454 0.000 1.100 205 I CA 3.664 64.652 61.300 -0.520 0.000 1.374 205 I CB -0.343 37.385 38.000 -0.453 0.000 1.057 205 I HN -0.687 7.197 8.210 -0.543 0.000 0.413 206 M N -2.270 117.144 119.600 -0.310 0.000 2.202 206 M HA -0.316 3.915 4.480 -0.415 0.000 0.262 206 M C 2.764 179.045 176.300 -0.032 0.000 1.063 206 M CA 0.974 56.189 55.300 -0.142 0.000 1.097 206 M CB -1.980 30.712 32.600 0.153 0.000 1.382 206 M HN 0.321 8.397 8.290 -0.357 0.000 0.413 207 G N -1.855 106.889 108.800 -0.093 0.000 2.404 207 G HA2 -0.304 3.668 3.960 0.020 0.000 0.215 207 G HA3 -0.304 3.606 3.960 -0.084 0.000 0.215 207 G C 1.431 176.263 174.900 -0.113 0.000 1.174 207 G CA 1.641 46.705 45.100 -0.061 0.000 0.780 207 G HN -0.413 7.702 8.290 -0.150 0.085 0.537 208 K N 1.853 122.107 120.400 -0.244 0.000 2.360 208 K HA -0.206 4.183 4.320 -0.184 -0.179 0.201 208 K C 2.391 178.801 176.600 -0.316 0.000 1.046 208 K CA 1.199 57.301 56.287 -0.308 0.000 0.945 208 K CB -1.110 31.085 32.500 -0.507 0.000 0.750 208 K HN -0.256 7.731 8.250 -0.299 0.083 0.464 209 I N -1.182 119.196 120.570 -0.320 0.000 2.226 209 I HA -0.342 3.692 4.170 -0.226 0.000 0.245 209 I C 1.651 177.761 176.117 -0.010 0.000 1.100 209 I CA 1.827 62.998 61.300 -0.216 0.000 1.374 209 I CB -1.385 36.360 38.000 -0.425 0.000 1.057 209 I HN -0.021 7.841 8.210 -0.361 0.131 0.413 210 L N -3.224 118.031 121.223 0.054 0.000 2.201 210 L HA -0.289 4.114 4.340 0.105 0.000 0.212 210 L C 2.578 179.464 176.870 0.028 0.000 1.105 210 L CA 2.070 56.954 54.840 0.073 0.000 0.775 210 L CB -1.003 41.103 42.059 0.078 0.000 0.913 210 L HN -0.492 7.778 8.230 0.066 0.000 0.440 211 D N -1.452 118.944 120.400 -0.007 0.000 2.183 211 D HA -0.145 4.497 4.640 0.004 0.000 0.203 211 D C 1.383 177.692 176.300 0.015 0.000 0.969 211 D CA 3.035 57.032 54.000 -0.005 0.000 0.842 211 D CB 0.236 41.020 40.800 -0.028 0.000 0.957 211 D HN -0.396 7.814 8.370 -0.038 0.137 0.484 212 Q N -2.754 117.056 119.800 0.017 0.000 2.497 212 Q HA 0.198 4.575 4.340 0.061 0.000 0.180 212 Q C -0.100 175.941 176.000 0.068 0.000 0.778 212 Q CA 0.721 56.560 55.803 0.060 0.000 0.803 212 Q CB 3.064 31.875 28.738 0.121 0.000 1.129 212 Q HN -0.089 8.066 8.270 -0.018 0.104 0.597 213 G N -2.953 105.892 108.800 0.075 0.000 2.377 213 G HA2 -0.002 4.008 3.960 0.083 0.000 0.297 213 G HA3 -0.002 4.008 3.960 0.085 0.000 0.297 213 G C -1.439 173.509 174.900 0.081 0.000 1.547 213 G CA 0.145 45.294 45.100 0.082 0.000 0.833 213 G HN -0.628 7.694 8.290 0.054 0.000 0.583 214 E N 0.211 120.460 120.200 0.083 0.000 2.515 214 E HA -0.238 4.106 4.350 -0.011 0.000 0.201 214 E C 0.346 176.987 176.600 0.069 0.000 1.071 214 E CA 2.090 58.531 56.400 0.068 0.000 0.880 214 E CB -0.015 29.764 29.700 0.132 0.000 0.828 214 E HN 0.330 8.749 8.360 0.100 0.000 0.540 215 D N -0.438 120.013 120.400 0.086 0.000 2.149 215 D HA -0.211 4.458 4.640 0.049 0.000 0.201 215 D C 1.147 177.507 176.300 0.100 0.000 0.972 215 D CA 2.386 56.429 54.000 0.071 0.000 0.835 215 D CB 0.008 40.838 40.800 0.052 0.000 0.966 215 D HN -0.208 8.128 8.370 0.094 0.090 0.476 216 F N 1.065 120.996 119.950 -0.032 0.000 2.063 216 F HA -0.346 4.176 4.527 -0.008 0.000 0.298 216 F C -1.916 173.871 175.800 -0.022 0.000 1.105 216 F CA 4.668 62.656 58.000 -0.020 0.000 1.215 216 F CB -1.440 37.548 39.000 -0.021 0.000 0.972 216 F HN -0.544 7.916 8.300 0.266 0.000 0.483 217 P HA 0.043 4.514 4.420 0.084 0.000 0.216 217 P C 0.754 178.036 177.300 -0.030 0.000 1.156 217 P CA 1.402 64.561 63.100 0.099 0.000 0.855 217 P CB 0.301 32.035 31.700 0.057 0.000 0.786 218 A N -1.221 121.598 122.820 -0.002 0.000 1.917 218 A HA -0.348 3.954 4.320 -0.030 0.000 0.219 218 A C 2.388 179.950 177.584 -0.036 0.000 1.182 218 A CA 3.212 55.238 52.037 -0.017 0.000 0.633 218 A CB -1.056 17.949 19.000 0.010 0.000 0.819 218 A HN -0.318 7.850 8.150 0.029 0.000 0.448 219 S N -3.920 111.757 115.700 -0.037 0.000 2.442 219 S HA -0.284 4.158 4.470 -0.046 0.000 0.236 219 S C 1.319 175.872 174.600 -0.078 0.000 1.007 219 S CA 3.666 61.832 58.200 -0.058 0.000 0.965 219 S CB -0.065 63.093 63.200 -0.069 0.000 0.773 219 S HN 0.080 8.379 8.310 -0.019 0.000 0.504 220 E N 0.127 120.269 120.200 -0.096 0.000 2.102 220 E HA -0.103 4.188 4.350 -0.099 0.000 0.190 220 E C 2.066 178.591 176.600 -0.125 0.000 0.971 220 E CA 1.669 57.998 56.400 -0.119 0.000 0.821 220 E CB 0.529 30.143 29.700 -0.142 0.000 0.777 220 E HN -0.664 7.477 8.360 -0.086 0.168 0.460 221 L N 0.273 121.419 121.223 -0.129 0.000 2.127 221 L HA -0.343 3.923 4.340 -0.123 0.000 0.211 221 L C 2.005 178.834 176.870 -0.069 0.000 1.089 221 L CA 3.241 58.019 54.840 -0.105 0.000 0.757 221 L CB -0.737 41.273 42.059 -0.080 0.000 0.899 221 L HN 0.688 8.717 8.230 -0.145 0.114 0.434 222 A N -2.077 120.708 122.820 -0.057 0.000 2.024 222 A HA -0.391 3.907 4.320 -0.037 0.000 0.220 222 A C 1.473 179.031 177.584 -0.044 0.000 1.164 222 A CA 3.108 55.118 52.037 -0.044 0.000 0.643 222 A CB -0.773 18.205 19.000 -0.038 0.000 0.806 222 A HN 0.195 8.296 8.150 -0.060 0.012 0.451 223 R N -3.618 116.851 120.500 -0.052 0.000 2.093 223 R HA -0.270 4.048 4.340 -0.037 0.000 0.224 223 R C 2.478 178.750 176.300 -0.047 0.000 1.101 223 R CA 2.819 58.891 56.100 -0.046 0.000 0.979 223 R CB -0.138 30.134 30.300 -0.046 0.000 0.877 223 R HN -0.349 7.720 8.270 -0.064 0.163 0.441 224 I N -0.440 120.094 120.570 -0.060 0.000 2.248 224 I HA -0.491 3.645 4.170 -0.057 0.000 0.248 224 I C 1.761 177.847 176.117 -0.051 0.000 1.107 224 I CA 2.777 64.041 61.300 -0.061 0.000 1.373 224 I CB -1.211 36.743 38.000 -0.077 0.000 1.055 224 I HN -0.579 7.488 8.210 -0.072 0.100 0.418 225 S N 0.382 116.056 115.700 -0.044 0.000 2.359 225 S HA -0.436 4.011 4.470 -0.038 0.000 0.223 225 S C 1.882 176.462 174.600 -0.034 0.000 1.039 225 S CA 4.047 62.225 58.200 -0.037 0.000 1.042 225 S CB -0.771 62.411 63.200 -0.031 0.000 0.915 225 S HN -0.091 8.191 8.310 -0.046 0.000 0.439 226 K N 1.834 122.215 120.400 -0.031 0.000 2.113 226 K HA -0.287 4.268 4.320 -0.024 -0.249 0.208 226 K C 2.338 178.921 176.600 -0.028 0.000 1.047 226 K CA 2.861 59.132 56.287 -0.027 0.000 0.928 226 K CB -0.825 31.661 32.500 -0.023 0.000 0.716 226 K HN 0.183 8.414 8.250 -0.032 0.000 0.446 227 L N -3.612 117.591 121.223 -0.033 0.000 2.046 227 L HA -0.318 4.004 4.340 -0.031 0.000 0.208 227 L C 1.433 178.279 176.870 -0.041 0.000 1.077 227 L CA 2.529 57.347 54.840 -0.037 0.000 0.747 227 L CB -0.131 41.902 42.059 -0.045 0.000 0.896 227 L HN -0.855 7.214 8.230 -0.036 0.139 0.432 228 I N -3.618 116.926 120.570 -0.043 0.000 2.286 228 I HA -0.443 3.698 4.170 -0.048 0.000 0.245 228 I C 1.547 177.644 176.117 -0.034 0.000 1.104 228 I CA 2.653 63.927 61.300 -0.043 0.000 1.397 228 I CB 0.213 38.186 38.000 -0.045 0.000 1.072 228 I HN -0.617 7.467 8.210 -0.043 0.100 0.417 229 E N -1.873 118.309 120.200 -0.030 0.000 2.118 229 E HA -0.325 4.011 4.350 -0.023 0.000 0.195 229 E C 0.813 177.400 176.600 -0.022 0.000 0.992 229 E CA 2.592 58.978 56.400 -0.024 0.000 0.804 229 E CB 0.040 29.727 29.700 -0.022 0.000 0.741 229 E HN 0.254 8.483 8.360 -0.031 0.112 0.458 230 N N -1.611 117.075 118.700 -0.024 0.000 2.949 230 N HA 0.053 4.782 4.740 -0.019 0.000 0.243 230 N C -1.335 174.160 175.510 -0.025 0.000 1.113 230 N CA -1.088 51.949 53.050 -0.021 0.000 0.980 230 N CB -0.225 38.251 38.487 -0.018 0.000 1.256 230 N HN -0.647 7.676 8.380 -0.027 0.040 0.508 231 K N 3.246 123.631 120.400 -0.025 0.000 2.440 231 K HA -0.124 4.175 4.320 -0.034 0.000 0.270 231 K C -0.059 176.525 176.600 -0.027 0.000 0.980 231 K CA 0.448 56.718 56.287 -0.029 0.000 0.953 231 K CB 0.705 33.189 32.500 -0.026 0.000 0.925 231 K HN -0.383 7.853 8.250 -0.023 0.000 0.497 232 M N 0.703 120.284 119.600 -0.032 0.000 2.705 232 M HA 0.379 4.844 4.480 -0.025 0.000 0.311 232 M C -1.460 174.823 176.300 -0.027 0.000 1.214 232 M CA -0.813 54.468 55.300 -0.031 0.000 0.920 232 M CB 2.363 34.939 32.600 -0.041 0.000 1.687 232 M HN 0.252 8.521 8.290 -0.036 0.000 0.481 233 S N -0.596 115.091 115.700 -0.023 0.000 2.474 233 S HA 0.199 4.657 4.470 -0.020 0.000 0.321 233 S C 0.367 174.954 174.600 -0.021 0.000 1.080 233 S CA -1.580 56.608 58.200 -0.019 0.000 1.106 233 S CB 1.529 64.721 63.200 -0.013 0.000 0.984 233 S HN 0.009 8.307 8.310 -0.021 0.000 0.464 234 E N 5.883 126.068 120.200 -0.024 0.000 2.515 234 E HA -0.210 4.119 4.350 -0.034 0.000 0.201 234 E C 1.149 177.739 176.600 -0.017 0.000 1.071 234 E CA 1.295 57.679 56.400 -0.027 0.000 0.880 234 E CB -0.796 28.886 29.700 -0.030 0.000 0.828 234 E HN 0.705 9.051 8.360 -0.024 0.000 0.540 235 G N -0.139 108.655 108.800 -0.010 0.000 2.454 235 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.214 235 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.214 235 G C 0.552 175.452 174.900 0.001 0.000 1.217 235 G CA 1.115 46.214 45.100 -0.003 0.000 0.799 235 G HN 0.059 8.227 8.290 -0.012 0.115 0.538 236 K N -2.039 118.361 120.400 0.001 0.000 2.529 236 K HA 0.274 4.601 4.320 0.013 0.000 0.215 236 K C 1.115 177.718 176.600 0.005 0.000 1.286 236 K CA -0.354 55.938 56.287 0.008 0.000 0.997 236 K CB 1.342 33.849 32.500 0.013 0.000 1.063 236 K HN -0.249 7.999 8.250 -0.002 0.000 0.590 237 K N 0.635 121.032 120.400 -0.006 0.000 2.283 237 K HA -0.286 4.033 4.320 -0.002 0.000 0.202 237 K C 1.421 178.006 176.600 -0.025 0.000 1.048 237 K CA 3.157 59.437 56.287 -0.012 0.000 0.948 237 K CB -0.142 32.347 32.500 -0.018 0.000 0.742 237 K HN 0.030 8.274 8.250 -0.010 0.000 0.458 238 E N -0.412 119.768 120.200 -0.034 0.000 2.068 238 E HA -0.389 3.903 4.350 -0.096 0.000 0.207 238 E C 2.361 178.924 176.600 -0.063 0.000 1.032 238 E CA 3.798 60.160 56.400 -0.064 0.000 0.839 238 E CB -0.528 29.139 29.700 -0.054 0.000 0.758 238 E HN -0.033 8.272 8.360 -0.024 0.040 0.457 239 E N -1.974 118.232 120.200 0.009 0.000 2.204 239 E HA -0.225 4.193 4.350 0.113 0.000 0.195 239 E C 2.738 179.401 176.600 0.106 0.000 0.990 239 E CA 2.110 58.564 56.400 0.091 0.000 0.821 239 E CB -0.262 29.514 29.700 0.127 0.000 0.750 239 E HN -0.341 8.028 8.360 0.016 0.000 0.477 240 L N -0.607 120.647 121.223 0.051 0.000 2.013 240 L HA -0.301 4.094 4.340 0.091 0.000 0.204 240 L C 2.086 178.967 176.870 0.019 0.000 1.081 240 L CA 2.852 57.724 54.840 0.052 0.000 0.751 240 L CB -0.391 41.687 42.059 0.032 0.000 0.901 240 L HN -0.679 7.436 8.230 0.025 0.131 0.440 241 Q N -2.131 117.650 119.800 -0.032 0.000 2.152 241 Q HA -0.420 3.896 4.340 -0.040 0.000 0.206 241 Q C 2.695 178.615 176.000 -0.132 0.000 0.985 241 Q CA 3.228 58.990 55.803 -0.069 0.000 0.863 241 Q CB -0.595 28.091 28.738 -0.087 0.000 0.904 241 Q HN 0.564 8.709 8.270 -0.030 0.106 0.422 242 R N -0.277 120.073 120.500 -0.250 0.000 2.081 242 R HA -0.226 3.989 4.340 -0.497 -0.173 0.235 242 R C 2.497 178.592 176.300 -0.342 0.000 1.131 242 R CA 2.534 58.305 56.100 -0.549 0.000 0.960 242 R CB -0.549 29.131 30.300 -1.034 0.000 0.856 242 R HN 0.508 8.531 8.270 -0.213 0.120 0.436 243 S N -0.432 115.272 115.700 0.007 0.000 2.368 243 S HA -0.219 4.597 4.470 0.577 0.000 0.224 243 S C 2.121 176.838 174.600 0.194 0.000 1.029 243 S CA 3.142 61.544 58.200 0.337 0.000 0.988 243 S CB -0.487 62.940 63.200 0.378 0.000 0.838 243 S HN -0.523 7.695 8.310 -0.004 0.090 0.462 244 L N 0.338 121.616 121.223 0.091 0.000 2.079 244 L HA -0.417 3.975 4.340 0.087 0.000 0.210 244 L C 2.128 179.043 176.870 0.075 0.000 1.081 244 L CA 3.283 58.163 54.840 0.067 0.000 0.752 244 L CB -0.668 41.403 42.059 0.021 0.000 0.896 244 L HN 0.242 8.318 8.230 0.052 0.185 0.433 245 N N 0.139 118.869 118.700 0.050 0.000 2.036 245 N HA -0.394 4.358 4.740 0.020 0.000 0.195 245 N C 2.067 177.754 175.510 0.294 0.000 1.037 245 N CA 3.506 56.606 53.050 0.083 0.000 0.855 245 N CB -0.425 38.033 38.487 -0.049 0.000 1.033 245 N HN 0.274 8.461 8.380 -0.015 0.185 0.423 246 I N -0.494 120.326 120.570 0.418 0.000 2.163 246 I HA -0.509 4.068 4.170 0.678 0.000 0.240 246 I C 1.678 177.993 176.117 0.330 0.000 1.081 246 I CA 3.631 65.228 61.300 0.496 0.000 1.353 246 I CB -0.290 37.994 38.000 0.473 0.000 1.054 246 I HN -0.859 7.561 8.210 0.351 0.000 0.407 247 L N -1.885 119.477 121.223 0.231 0.000 2.189 247 L HA -0.420 4.017 4.340 0.162 0.000 0.214 247 L C 2.038 178.965 176.870 0.096 0.000 1.097 247 L CA 2.895 57.827 54.840 0.154 0.000 0.764 247 L CB -0.487 41.645 42.059 0.121 0.000 0.900 247 L HN 0.197 8.568 8.230 0.236 0.000 0.436 248 T N -1.779 112.815 114.554 0.068 0.000 2.866 248 T HA -0.277 4.069 4.350 -0.005 0.000 0.250 248 T C 0.481 175.133 174.700 -0.081 0.000 1.033 248 T CA 4.195 66.293 62.100 -0.003 0.000 1.145 248 T CB 0.443 69.305 68.868 -0.008 0.000 0.866 248 T HN -0.081 7.999 8.240 0.099 0.219 0.434 249 A N -1.659 121.057 122.820 -0.175 0.000 2.123 249 A HA 0.006 3.973 4.320 -0.415 0.104 0.214 249 A C -1.573 175.589 177.584 -0.702 0.000 1.152 249 A CA 0.929 52.621 52.037 -0.575 0.000 0.728 249 A CB 0.847 19.292 19.000 -0.925 0.000 0.814 249 A HN -0.421 7.696 8.150 -0.055 0.000 0.464 250 F N -6.101 113.922 119.950 0.121 0.000 2.883 250 F HA 0.250 4.891 4.527 0.189 0.000 0.383 250 F C -1.283 174.583 175.800 0.109 0.000 1.342 250 F CA -1.864 56.222 58.000 0.144 0.000 1.150 250 F CB -0.259 38.823 39.000 0.137 0.000 2.189 250 F HN 0.089 8.331 8.300 0.118 0.129 0.593 251 R N 3.900 124.511 120.500 0.185 0.000 4.576 251 R HA -0.097 4.331 4.340 0.146 0.000 0.185 251 R C -0.409 175.964 176.300 0.121 0.000 1.837 251 R CA 0.583 56.759 56.100 0.126 0.000 1.520 251 R CB -1.860 28.474 30.300 0.057 0.000 1.403 251 R HN 0.402 9.121 8.270 0.111 -0.381 0.831 252 K N -0.199 120.305 120.400 0.173 0.000 2.167 252 K HA 0.095 4.491 4.320 0.126 0.000 0.214 252 K C 0.899 177.555 176.600 0.094 0.000 1.024 252 K CA 0.933 57.310 56.287 0.150 0.000 0.951 252 K CB 0.369 33.007 32.500 0.230 0.000 0.907 252 K HN 0.173 8.478 8.250 0.221 0.078 0.459 253 K N -1.927 118.521 120.400 0.079 0.000 2.190 253 K HA 0.137 4.482 4.320 0.042 0.000 0.202 253 K C 1.986 178.620 176.600 0.058 0.000 1.045 253 K CA 0.337 56.653 56.287 0.048 0.000 0.976 253 K CB 0.466 32.974 32.500 0.015 0.000 0.849 253 K HN -0.314 7.991 8.250 0.091 0.000 0.468 254 G N -0.199 108.654 108.800 0.088 0.000 2.537 254 G HA2 -0.229 3.781 3.960 0.082 0.000 0.220 254 G HA3 -0.229 3.825 3.960 0.156 0.000 0.220 254 G C 0.296 175.254 174.900 0.096 0.000 1.111 254 G CA 1.378 46.542 45.100 0.108 0.000 0.748 254 G HN -0.054 8.577 8.290 0.100 -0.281 0.564 255 A N -0.653 122.217 122.820 0.085 0.000 2.150 255 A HA -0.124 4.238 4.320 0.071 0.000 0.220 255 A C -0.210 177.403 177.584 0.048 0.000 1.356 255 A CA 0.223 52.300 52.037 0.067 0.000 1.145 255 A CB -1.646 17.391 19.000 0.061 0.000 0.826 255 A HN 0.203 8.299 8.150 0.085 0.106 0.524 256 E N -2.007 118.220 120.200 0.046 0.000 2.472 256 E HA -0.036 4.331 4.350 0.027 0.000 0.196 256 E C -0.087 176.534 176.600 0.035 0.000 1.033 256 E CA 0.092 56.512 56.400 0.032 0.000 0.886 256 E CB 0.477 30.191 29.700 0.023 0.000 0.944 256 E HN -0.171 8.096 8.360 0.056 0.127 0.492 257 K N 1.995 122.424 120.400 0.048 0.000 2.266 257 K HA 0.068 4.414 4.320 0.044 0.000 0.274 257 K C -0.453 176.175 176.600 0.047 0.000 1.090 257 K CA -0.447 55.872 56.287 0.053 0.000 0.925 257 K CB 0.135 32.680 32.500 0.075 0.000 1.225 257 K HN -0.821 7.358 8.250 0.055 0.105 0.458 258 E N 4.645 124.866 120.200 0.035 0.000 2.359 258 E HA -0.031 4.338 4.350 0.031 0.000 0.187 258 E C -1.221 175.397 176.600 0.029 0.000 1.081 258 E CA -0.244 56.174 56.400 0.030 0.000 0.929 258 E CB -0.563 29.150 29.700 0.021 0.000 1.086 258 E HN 0.414 8.793 8.360 0.031 0.000 0.462 259 E N 1.545 121.767 120.200 0.036 0.000 1.986 259 E HA 0.114 4.480 4.350 0.027 0.000 0.264 259 E C -1.808 174.815 176.600 0.038 0.000 1.023 259 E CA -0.493 55.927 56.400 0.034 0.000 0.834 259 E CB -0.393 29.330 29.700 0.038 0.000 1.111 259 E HN -0.197 8.064 8.360 0.044 0.126 0.417 260 L N 0.000 121.241 121.223 0.029 0.000 2.949 260 L HA 0.000 4.360 4.340 0.034 0.000 0.249 260 L CA 0.000 54.856 54.840 0.026 0.000 0.813 260 L CB 0.000 42.073 42.059 0.024 0.000 0.961 260 L HN 0.000 8.244 8.230 0.023 0.000 0.502