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 1g2c_1_C DATA FIRST_RESID 160 DATA SEQUENCE LEGEVNKIKS ALLSTNKAVV SLSNGVSVLT SKVLDLKNYI DKQLLPIV 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 160 L HA 0.000 nan 4.340 nan 0.000 0.249 160 L C 0.000 176.870 176.870 -0.000 0.000 1.165 160 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 160 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 161 E N 0.367 120.567 120.200 -0.000 0.000 2.007 161 E HA -0.125 4.225 4.350 0.000 0.000 0.203 161 E C 1.879 178.479 176.600 -0.000 0.000 1.020 161 E CA 2.497 58.897 56.400 -0.000 0.000 0.845 161 E CB -0.928 28.771 29.700 -0.000 0.000 0.779 161 E HN 0.405 nan 8.360 nan 0.000 0.466 162 G N 0.106 108.906 108.800 -0.000 0.000 2.450 162 G HA2 -0.285 3.675 3.960 0.000 0.000 0.220 162 G HA3 -0.285 3.675 3.960 0.000 0.000 0.220 162 G C 1.400 176.300 174.900 -0.000 0.000 1.130 162 G CA 0.939 46.039 45.100 -0.000 0.000 0.760 162 G HN 0.268 nan 8.290 nan 0.000 0.557 163 E N 0.435 120.635 120.200 -0.000 0.000 2.070 163 E HA -0.128 4.222 4.350 0.000 0.000 0.197 163 E C 2.799 179.399 176.600 -0.000 0.000 1.004 163 E CA 1.176 57.576 56.400 -0.000 0.000 0.805 163 E CB -0.713 28.987 29.700 -0.000 0.000 0.744 163 E HN 0.355 nan 8.360 nan 0.000 0.451 164 V N 1.462 121.376 119.914 -0.000 0.000 2.667 164 V HA -0.151 3.969 4.120 0.000 0.000 0.252 164 V C 2.017 178.111 176.094 -0.000 0.000 1.065 164 V CA 1.372 63.672 62.300 -0.000 0.000 1.083 164 V CB -0.607 31.216 31.823 -0.000 0.000 0.692 164 V HN 0.284 nan 8.190 nan 0.000 0.468 165 N N -0.451 118.249 118.700 -0.000 0.000 2.457 165 N HA -0.090 4.650 4.740 0.000 0.000 0.180 165 N C 1.831 177.341 175.510 -0.000 0.000 1.050 165 N CA 0.275 53.325 53.050 -0.000 0.000 0.906 165 N CB 0.162 38.649 38.487 -0.000 0.000 0.968 165 N HN 0.290 nan 8.380 nan 0.000 0.445 166 K N 0.966 121.366 120.400 -0.000 0.000 2.044 166 K HA 0.039 4.359 4.320 0.000 0.000 0.204 166 K C 1.896 178.496 176.600 -0.000 0.000 1.045 166 K CA 0.484 56.771 56.287 -0.000 0.000 0.951 166 K CB -0.370 32.130 32.500 -0.000 0.000 0.738 166 K HN 0.227 nan 8.250 nan 0.000 0.443 167 I N 1.580 122.150 120.570 -0.000 0.000 2.248 167 I HA -0.314 3.856 4.170 0.000 0.000 0.248 167 I C 2.609 178.726 176.117 -0.000 0.000 1.107 167 I CA 1.319 62.619 61.300 -0.000 0.000 1.373 167 I CB -0.218 37.782 38.000 -0.000 0.000 1.055 167 I HN 0.217 nan 8.210 nan 0.000 0.418 168 K N 0.683 121.083 120.400 -0.000 0.000 2.097 168 K HA -0.145 4.175 4.320 0.000 0.000 0.205 168 K C 2.216 178.816 176.600 -0.000 0.000 1.050 168 K CA 1.626 57.913 56.287 -0.000 0.000 0.938 168 K CB 0.051 32.551 32.500 -0.000 0.000 0.718 168 K HN 0.132 nan 8.250 nan 0.000 0.442 169 S N 0.381 116.081 115.700 -0.000 0.000 2.387 169 S HA -0.054 4.416 4.470 0.000 0.000 0.226 169 S C 1.911 176.511 174.600 -0.000 0.000 1.026 169 S CA 0.935 59.135 58.200 -0.000 0.000 0.972 169 S CB -0.094 63.105 63.200 -0.000 0.000 0.814 169 S HN 0.513 nan 8.310 nan 0.000 0.477 170 A N 1.634 124.454 122.820 -0.000 0.000 1.855 170 A HA 0.026 4.346 4.320 0.000 0.000 0.215 170 A C 2.069 179.653 177.584 -0.000 0.000 1.191 170 A CA 1.070 53.106 52.037 -0.000 0.000 0.613 170 A CB -0.928 18.072 19.000 -0.000 0.000 0.829 170 A HN 0.445 nan 8.150 nan 0.000 0.442 171 L N -0.436 120.787 121.223 -0.000 0.000 2.129 171 L HA -0.202 4.138 4.340 0.000 0.000 0.212 171 L C 2.428 179.298 176.870 -0.000 0.000 1.087 171 L CA 1.330 56.170 54.840 -0.000 0.000 0.757 171 L CB -0.269 41.789 42.059 -0.000 0.000 0.896 171 L HN 0.447 nan 8.230 nan 0.000 0.434 172 L N -1.628 119.595 121.223 -0.000 0.000 2.141 172 L HA -0.192 4.148 4.340 0.000 0.000 0.209 172 L C 2.570 179.440 176.870 -0.000 0.000 1.094 172 L CA 0.911 55.751 54.840 -0.000 0.000 0.763 172 L CB -0.304 41.755 42.059 -0.000 0.000 0.908 172 L HN 0.170 nan 8.230 nan 0.000 0.437 173 S N -1.048 114.652 115.700 -0.000 0.000 2.377 173 S HA -0.134 4.336 4.470 0.000 0.000 0.223 173 S C 1.998 176.598 174.600 -0.000 0.000 1.030 173 S CA 1.515 59.715 58.200 -0.000 0.000 0.970 173 S CB -0.056 63.144 63.200 -0.000 0.000 0.830 173 S HN 0.396 nan 8.310 nan 0.000 0.473 174 T N 3.014 117.568 114.554 -0.000 0.000 2.684 174 T HA -0.109 4.241 4.350 0.000 0.000 0.267 174 T C 1.720 176.420 174.700 -0.000 0.000 1.036 174 T CA 1.346 63.446 62.100 -0.000 0.000 1.148 174 T CB -0.511 68.357 68.868 -0.000 0.000 0.863 174 T HN 0.291 nan 8.240 nan 0.000 0.436 175 N N 1.090 119.790 118.700 -0.000 0.000 2.104 175 N HA -0.061 4.679 4.740 0.000 0.000 0.190 175 N C 1.800 177.310 175.510 -0.000 0.000 1.024 175 N CA 1.071 54.121 53.050 -0.000 0.000 0.853 175 N CB -0.200 38.287 38.487 -0.000 0.000 1.008 175 N HN 0.469 nan 8.380 nan 0.000 0.424 176 K N 0.482 120.882 120.400 -0.000 0.000 2.211 176 K HA 0.053 4.373 4.320 0.000 0.000 0.203 176 K C 1.976 178.576 176.600 -0.000 0.000 1.050 176 K CA 0.931 57.218 56.287 -0.000 0.000 0.945 176 K CB -0.029 32.471 32.500 -0.000 0.000 0.732 176 K HN 0.137 nan 8.250 nan 0.000 0.451 177 A N 1.089 123.909 122.820 -0.000 0.000 1.873 177 A HA -0.101 4.219 4.320 0.000 0.000 0.215 177 A C 2.357 179.940 177.584 -0.001 0.000 1.186 177 A CA 1.218 53.254 52.037 -0.001 0.000 0.616 177 A CB -0.586 18.414 19.000 -0.001 0.000 0.823 177 A HN 0.054 nan 8.150 nan 0.000 0.442 178 V N -0.299 119.615 119.914 -0.000 0.000 2.407 178 V HA -0.204 3.916 4.120 0.000 0.000 0.248 178 V C 2.534 178.628 176.094 -0.000 0.000 1.055 178 V CA 1.874 64.174 62.300 -0.000 0.000 1.049 178 V CB -0.604 31.219 31.823 -0.000 0.000 0.662 178 V HN 0.365 nan 8.190 nan 0.000 0.455 179 V N -0.621 119.293 119.914 -0.000 0.000 2.358 179 V HA -0.215 3.905 4.120 0.000 0.000 0.246 179 V C 2.629 178.723 176.094 -0.000 0.000 1.047 179 V CA 2.208 64.508 62.300 -0.000 0.000 1.035 179 V CB -0.441 31.382 31.823 -0.000 0.000 0.658 179 V HN 0.613 nan 8.190 nan 0.000 0.452 180 S N -0.217 115.483 115.700 -0.001 0.000 2.368 180 S HA -0.178 4.292 4.470 0.000 0.000 0.225 180 S C 1.939 176.538 174.600 -0.001 0.000 1.030 180 S CA 1.850 60.050 58.200 -0.001 0.000 0.999 180 S CB -0.286 62.913 63.200 -0.001 0.000 0.844 180 S HN 0.412 nan 8.310 nan 0.000 0.459 181 L N 1.421 122.644 121.223 -0.001 0.000 2.056 181 L HA 0.072 4.412 4.340 0.000 0.000 0.207 181 L C 2.407 179.276 176.870 -0.001 0.000 1.078 181 L CA 1.917 56.757 54.840 -0.001 0.000 0.749 181 L CB -1.020 41.038 42.059 -0.001 0.000 0.901 181 L HN 0.228 nan 8.230 nan 0.000 0.433 182 S N 0.104 115.804 115.700 -0.000 0.000 2.368 182 S HA -0.160 4.310 4.470 0.000 0.000 0.225 182 S C 1.746 176.346 174.600 -0.000 0.000 1.030 182 S CA 1.381 59.581 58.200 -0.000 0.000 0.999 182 S CB -0.511 62.689 63.200 0.000 0.000 0.844 182 S HN 0.548 nan 8.310 nan 0.000 0.459 183 N N 1.361 120.061 118.700 -0.000 0.000 2.120 183 N HA -0.068 4.672 4.740 0.000 0.000 0.188 183 N C 1.903 177.412 175.510 -0.001 0.000 1.024 183 N CA 1.322 54.372 53.050 -0.000 0.000 0.852 183 N CB -0.899 37.587 38.487 -0.001 0.000 1.003 183 N HN 0.488 nan 8.380 nan 0.000 0.424 184 G N 0.688 109.487 108.800 -0.001 0.000 2.402 184 G HA2 -0.151 3.809 3.960 0.000 0.000 0.216 184 G HA3 -0.151 3.809 3.960 0.000 0.000 0.216 184 G C 1.712 176.611 174.900 -0.001 0.000 1.162 184 G CA 0.597 45.696 45.100 -0.002 0.000 0.777 184 G HN 0.199 nan 8.290 nan 0.000 0.539 185 V N 0.721 120.635 119.914 -0.001 0.000 2.515 185 V HA -0.150 3.970 4.120 0.000 0.000 0.250 185 V C 3.007 179.101 176.094 -0.000 0.000 1.058 185 V CA 2.041 64.341 62.300 -0.001 0.000 1.064 185 V CB -0.090 31.733 31.823 -0.000 0.000 0.675 185 V HN 0.477 nan 8.190 nan 0.000 0.461 186 S N -0.209 115.491 115.700 0.000 0.000 2.356 186 S HA -0.174 4.296 4.470 0.000 0.000 0.223 186 S C 1.995 176.595 174.600 0.000 0.000 1.032 186 S CA 1.972 60.173 58.200 0.001 0.000 1.005 186 S CB -0.164 63.037 63.200 0.001 0.000 0.867 186 S HN 0.342 nan 8.310 nan 0.000 0.449 187 V N 1.831 121.744 119.914 -0.001 0.000 2.358 187 V HA -0.099 4.021 4.120 0.000 0.000 0.246 187 V C 2.419 178.512 176.094 -0.002 0.000 1.047 187 V CA 1.731 64.031 62.300 -0.001 0.000 1.035 187 V CB -0.713 31.108 31.823 -0.002 0.000 0.658 187 V HN 0.498 nan 8.190 nan 0.000 0.452 188 L N -0.000 121.221 121.223 -0.002 0.000 2.131 188 L HA -0.148 4.192 4.340 0.000 0.000 0.210 188 L C 2.396 179.265 176.870 -0.001 0.000 1.092 188 L CA 2.313 57.151 54.840 -0.002 0.000 0.759 188 L CB -0.853 41.204 42.059 -0.002 0.000 0.903 188 L HN 0.329 nan 8.230 nan 0.000 0.435 189 T N -1.158 113.397 114.554 0.001 0.000 2.821 189 T HA -0.134 4.216 4.350 0.000 0.000 0.267 189 T C 2.016 176.719 174.700 0.004 0.000 1.046 189 T CA 1.430 63.532 62.100 0.003 0.000 1.139 189 T CB -0.315 68.555 68.868 0.003 0.000 0.871 189 T HN 0.683 nan 8.240 nan 0.000 0.454 190 S N 1.228 116.930 115.700 0.003 0.000 2.406 190 S HA 0.009 4.479 4.470 0.000 0.000 0.228 190 S C 1.924 176.527 174.600 0.005 0.000 1.020 190 S CA 0.456 58.659 58.200 0.005 0.000 0.965 190 S CB -0.156 63.046 63.200 0.004 0.000 0.798 190 S HN 0.218 nan 8.310 nan 0.000 0.488 191 K N 1.179 121.579 120.400 0.001 0.000 2.155 191 K HA 0.207 4.527 4.320 0.000 0.000 0.203 191 K C 2.112 178.713 176.600 0.001 0.000 1.052 191 K CA 0.763 57.048 56.287 -0.003 0.000 0.948 191 K CB -0.811 31.684 32.500 -0.009 0.000 0.728 191 K HN 0.376 nan 8.250 nan 0.000 0.448 192 V N 1.489 121.405 119.914 0.004 0.000 2.548 192 V HA -0.168 3.952 4.120 0.000 0.000 0.249 192 V C 2.243 178.346 176.094 0.015 0.000 1.055 192 V CA 0.881 63.186 62.300 0.007 0.000 1.065 192 V CB -0.351 31.475 31.823 0.006 0.000 0.681 192 V HN 0.112 nan 8.190 nan 0.000 0.462 193 L N 0.443 121.675 121.223 0.015 0.000 2.027 193 L HA -0.134 4.206 4.340 0.000 0.000 0.206 193 L C 2.064 178.953 176.870 0.031 0.000 1.074 193 L CA 2.027 56.879 54.840 0.020 0.000 0.745 193 L CB -0.884 41.185 42.059 0.016 0.000 0.898 193 L HN 0.271 nan 8.230 nan 0.000 0.433 194 D N -0.386 120.031 120.400 0.029 0.000 2.133 194 D HA -0.229 4.411 4.640 0.000 0.000 0.195 194 D C 2.361 178.702 176.300 0.069 0.000 0.997 194 D CA 1.563 55.588 54.000 0.043 0.000 0.840 194 D CB -0.263 40.550 40.800 0.022 0.000 0.947 194 D HN 0.355 nan 8.370 nan 0.000 0.452 195 L N 0.536 121.786 121.223 0.045 0.000 2.046 195 L HA -0.163 4.177 4.340 0.000 0.000 0.208 195 L C 2.473 179.403 176.870 0.099 0.000 1.077 195 L CA 1.057 55.933 54.840 0.061 0.000 0.747 195 L CB -0.326 41.748 42.059 0.025 0.000 0.896 195 L HN 0.028 nan 8.230 nan 0.000 0.432 196 K N 0.412 120.851 120.400 0.065 0.000 2.057 196 K HA -0.186 4.134 4.320 0.000 0.000 0.207 196 K C 1.647 178.284 176.600 0.062 0.000 1.049 196 K CA 1.557 57.877 56.287 0.055 0.000 0.931 196 K CB -0.219 32.302 32.500 0.034 0.000 0.714 196 K HN 0.293 nan 8.250 nan 0.000 0.440 197 N N 0.209 118.950 118.700 0.068 0.000 2.309 197 N HA -0.146 4.594 4.740 0.000 0.000 0.182 197 N C 1.643 177.197 175.510 0.073 0.000 1.018 197 N CA 0.793 53.877 53.050 0.057 0.000 0.876 197 N CB -0.399 38.120 38.487 0.053 0.000 0.972 197 N HN 0.285 nan 8.380 nan 0.000 0.434 198 Y N 1.392 121.692 120.300 -0.000 0.000 2.184 198 Y HA 0.037 4.587 4.550 -0.000 0.000 0.290 198 Y C 2.137 178.037 175.900 -0.000 0.000 1.129 198 Y CA 1.179 59.279 58.100 -0.000 0.000 1.144 198 Y CB -0.226 38.234 38.460 -0.000 0.000 0.995 198 Y HN -0.060 nan 8.280 nan 0.000 0.513 199 I N -0.024 120.620 120.570 0.123 0.000 2.286 199 I HA -0.279 3.891 4.170 0.000 0.000 0.248 199 I C 1.971 178.069 176.117 -0.032 0.000 1.115 199 I CA 1.939 63.265 61.300 0.044 0.000 1.392 199 I CB -0.351 37.692 38.000 0.072 0.000 1.065 199 I HN 0.276 nan 8.210 nan 0.000 0.418 200 D N 0.771 121.158 120.400 -0.022 0.000 2.110 200 D HA -0.139 4.501 4.640 0.000 0.000 0.202 200 D C 2.086 178.349 176.300 -0.062 0.000 0.975 200 D CA 1.359 55.340 54.000 -0.031 0.000 0.839 200 D CB 0.215 41.009 40.800 -0.011 0.000 0.996 200 D HN -0.075 nan 8.370 nan 0.000 0.464 201 K N -0.134 120.221 120.400 -0.076 0.000 2.116 201 K HA 0.096 4.416 4.320 0.000 0.000 0.203 201 K C 2.168 178.677 176.600 -0.153 0.000 1.052 201 K CA 1.000 57.233 56.287 -0.091 0.000 0.952 201 K CB 0.010 32.472 32.500 -0.063 0.000 0.729 201 K HN 0.208 nan 8.250 nan 0.000 0.446 202 Q N -0.647 118.983 119.800 -0.283 0.000 2.287 202 Q HA 0.107 4.448 4.340 0.000 0.000 0.201 202 Q C 1.998 177.796 176.000 -0.337 0.000 0.946 202 Q CA 0.438 56.005 55.803 -0.393 0.000 0.868 202 Q CB -0.230 28.031 28.738 -0.794 0.000 0.967 202 Q HN 0.134 nan 8.270 nan 0.000 0.516 203 L N 1.153 122.165 121.223 -0.352 0.000 2.023 203 L HA -0.038 4.302 4.340 0.000 0.000 0.205 203 L C 2.214 179.028 176.870 -0.093 0.000 1.073 203 L CA 1.358 56.091 54.840 -0.178 0.000 0.745 203 L CB -0.767 41.238 42.059 -0.091 0.000 0.900 203 L HN 0.109 nan 8.230 nan 0.000 0.435 204 L N 0.475 121.652 121.223 -0.078 0.000 1.989 204 L HA -0.168 4.172 4.340 0.000 0.000 0.211 204 L C -0.115 176.727 176.870 -0.045 0.000 1.071 204 L CA 1.639 56.451 54.840 -0.047 0.000 0.749 204 L CB -2.349 39.688 42.059 -0.037 0.000 0.890 204 L HN 0.282 nan 8.230 nan 0.000 0.431 205 P HA -0.206 nan 4.420 nan 0.000 0.219 205 P C 1.591 178.868 177.300 -0.039 0.000 1.144 205 P CA 1.767 64.840 63.100 -0.045 0.000 0.806 205 P CB -0.007 31.661 31.700 -0.053 0.000 0.771 206 I N -1.635 118.908 120.570 -0.044 0.000 3.462 206 I HA -0.002 4.168 4.170 0.000 0.000 0.290 206 I C 1.379 177.483 176.117 -0.021 0.000 1.236 206 I CA 0.095 61.376 61.300 -0.032 0.000 1.418 206 I CB 0.061 38.040 38.000 -0.036 0.000 1.102 206 I HN -0.236 nan 8.210 nan 0.000 0.441 207 V N 0.000 119.901 119.914 -0.022 0.000 2.409 207 V HA 0.000 4.120 4.120 0.000 0.000 0.244 207 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 207 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556