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_A DATA FIRST_RESID 160 DATA SEQUENCE LEGEVNKIKS ALLSTNKAVV SLSNGVSVLT SKVLDLKNYI DKQLLPIVNK 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 0.569 120.769 120.200 -0.000 0.000 2.006 161 E HA 0.018 4.368 4.350 -0.000 0.000 0.192 161 E C 1.849 178.449 176.600 -0.000 0.000 0.993 161 E CA 2.110 58.510 56.400 -0.000 0.000 0.808 161 E CB -0.893 28.806 29.700 -0.000 0.000 0.764 161 E HN 0.400 nan 8.360 nan 0.000 0.449 162 G N -0.218 108.582 108.800 -0.000 0.000 2.586 162 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.215 162 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.215 162 G C 1.101 176.001 174.900 -0.000 0.000 1.128 162 G CA 0.748 45.848 45.100 -0.000 0.000 0.774 162 G HN 0.190 nan 8.290 nan 0.000 0.543 163 E N -0.313 119.887 120.200 -0.000 0.000 2.389 163 E HA 0.105 4.455 4.350 -0.000 0.000 0.199 163 E C 2.412 179.012 176.600 -0.000 0.000 0.978 163 E CA -0.009 56.391 56.400 -0.000 0.000 0.912 163 E CB 0.113 29.812 29.700 -0.000 0.000 0.907 163 E HN 0.279 nan 8.360 nan 0.000 0.494 164 V N 2.750 122.664 119.914 -0.000 0.000 3.306 164 V HA -0.151 3.969 4.120 -0.000 0.000 0.264 164 V C 1.626 177.720 176.094 -0.000 0.000 1.149 164 V CA 1.588 63.888 62.300 -0.000 0.000 1.143 164 V CB -0.578 31.245 31.823 -0.000 0.000 0.767 164 V HN 0.313 nan 8.190 nan 0.000 0.476 165 N N -0.391 118.309 118.700 -0.000 0.000 2.415 165 N HA -0.043 4.697 4.740 -0.000 0.000 0.174 165 N C 1.538 177.048 175.510 -0.000 0.000 1.048 165 N CA 0.588 53.638 53.050 -0.000 0.000 0.895 165 N CB -0.225 38.262 38.487 -0.000 0.000 1.036 165 N HN 0.252 nan 8.380 nan 0.000 0.449 166 K N 0.758 121.158 120.400 -0.000 0.000 2.001 166 K HA 0.069 4.389 4.320 -0.000 0.000 0.208 166 K C 1.852 178.452 176.600 -0.000 0.000 1.048 166 K CA 1.310 57.597 56.287 -0.000 0.000 0.932 166 K CB -0.294 32.206 32.500 -0.000 0.000 0.715 166 K HN 0.182 nan 8.250 nan 0.000 0.437 167 I N 1.548 122.118 120.570 -0.000 0.000 2.315 167 I HA -0.322 3.848 4.170 -0.000 0.000 0.251 167 I C 2.589 178.705 176.117 -0.000 0.000 1.125 167 I CA 1.249 62.549 61.300 -0.000 0.000 1.392 167 I CB -0.237 37.763 38.000 -0.000 0.000 1.065 167 I HN 0.224 nan 8.210 nan 0.000 0.424 168 K N 0.750 121.150 120.400 -0.000 0.000 2.025 168 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 168 K C 2.252 178.852 176.600 -0.000 0.000 1.049 168 K CA 1.691 57.978 56.287 -0.000 0.000 0.933 168 K CB 0.011 32.511 32.500 -0.000 0.000 0.714 168 K HN 0.101 nan 8.250 nan 0.000 0.438 169 S N 0.255 115.955 115.700 -0.000 0.000 2.423 169 S HA -0.076 4.394 4.470 -0.000 0.000 0.231 169 S C 1.813 176.413 174.600 -0.000 0.000 1.014 169 S CA 0.978 59.178 58.200 -0.000 0.000 0.965 169 S CB -0.078 63.122 63.200 -0.000 0.000 0.785 169 S HN 0.504 nan 8.310 nan 0.000 0.495 170 A N 1.161 123.981 122.820 -0.000 0.000 1.897 170 A HA 0.122 4.441 4.320 -0.000 0.000 0.215 170 A C 2.054 179.638 177.584 -0.000 0.000 1.181 170 A CA 0.776 52.813 52.037 -0.000 0.000 0.620 170 A CB -0.638 18.361 19.000 -0.000 0.000 0.821 170 A HN 0.452 nan 8.150 nan 0.000 0.443 171 L N -0.344 120.879 121.223 -0.000 0.000 2.046 171 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 171 L C 2.466 179.336 176.870 -0.000 0.000 1.077 171 L CA 1.231 56.071 54.840 -0.000 0.000 0.747 171 L CB -0.297 41.762 42.059 -0.000 0.000 0.896 171 L HN 0.419 nan 8.230 nan 0.000 0.432 172 L N -1.182 120.041 121.223 -0.000 0.000 2.079 172 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 172 L C 2.593 179.463 176.870 -0.000 0.000 1.081 172 L CA 1.264 56.104 54.840 -0.000 0.000 0.752 172 L CB -0.430 41.629 42.059 -0.000 0.000 0.896 172 L HN 0.205 nan 8.230 nan 0.000 0.433 173 S N -1.246 114.454 115.700 -0.000 0.000 2.406 173 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 173 S C 1.972 176.572 174.600 -0.000 0.000 1.020 173 S CA 1.478 59.678 58.200 -0.000 0.000 0.965 173 S CB -0.056 63.144 63.200 -0.000 0.000 0.798 173 S HN 0.431 nan 8.310 nan 0.000 0.488 174 T N 2.638 117.192 114.554 -0.000 0.000 2.821 174 T HA -0.014 4.335 4.350 -0.000 0.000 0.267 174 T C 1.676 176.376 174.700 -0.000 0.000 1.046 174 T CA 0.915 63.014 62.100 -0.000 0.000 1.139 174 T CB -0.300 68.568 68.868 -0.000 0.000 0.871 174 T HN 0.286 nan 8.240 nan 0.000 0.454 175 N N 1.244 119.944 118.700 -0.000 0.000 2.188 175 N HA -0.000 4.740 4.740 -0.000 0.000 0.184 175 N C 1.811 177.321 175.510 -0.000 0.000 1.018 175 N CA 0.922 53.972 53.050 -0.000 0.000 0.858 175 N CB -0.129 38.358 38.487 -0.000 0.000 0.989 175 N HN 0.414 nan 8.380 nan 0.000 0.426 176 K N 0.654 121.054 120.400 -0.000 0.000 2.148 176 K HA 0.050 4.370 4.320 -0.000 0.000 0.204 176 K C 1.956 178.556 176.600 -0.000 0.000 1.050 176 K CA 0.948 57.235 56.287 -0.000 0.000 0.942 176 K CB -0.043 32.457 32.500 -0.000 0.000 0.724 176 K HN 0.116 nan 8.250 nan 0.000 0.446 177 A N 0.939 123.759 122.820 -0.000 0.000 1.933 177 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 177 A C 2.297 179.881 177.584 -0.000 0.000 1.175 177 A CA 1.332 53.369 52.037 -0.001 0.000 0.628 177 A CB -0.458 18.541 19.000 -0.001 0.000 0.814 177 A HN 0.070 nan 8.150 nan 0.000 0.444 178 V N -0.639 119.274 119.914 -0.000 0.000 2.453 178 V HA -0.159 3.961 4.120 -0.000 0.000 0.247 178 V C 2.516 178.610 176.094 -0.000 0.000 1.048 178 V CA 1.602 63.902 62.300 -0.000 0.000 1.049 178 V CB -0.508 31.315 31.823 -0.000 0.000 0.672 178 V HN 0.352 nan 8.190 nan 0.000 0.457 179 V N -0.130 119.784 119.914 -0.000 0.000 2.295 179 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 179 V C 2.597 178.691 176.094 -0.000 0.000 1.049 179 V CA 2.372 64.672 62.300 -0.000 0.000 1.024 179 V CB -0.615 31.208 31.823 -0.000 0.000 0.648 179 V HN 0.545 nan 8.190 nan 0.000 0.447 180 S N -0.021 115.679 115.700 -0.001 0.000 2.353 180 S HA -0.207 4.263 4.470 -0.000 0.000 0.222 180 S C 1.897 176.496 174.600 -0.001 0.000 1.035 180 S CA 1.882 60.082 58.200 -0.001 0.000 1.025 180 S CB -0.482 62.717 63.200 -0.001 0.000 0.902 180 S HN 0.420 nan 8.310 nan 0.000 0.440 181 L N 1.777 122.999 121.223 -0.001 0.000 2.083 181 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 181 L C 2.209 179.079 176.870 -0.001 0.000 1.083 181 L CA 1.640 56.480 54.840 -0.001 0.000 0.752 181 L CB -0.927 41.132 42.059 -0.001 0.000 0.899 181 L HN 0.161 nan 8.230 nan 0.000 0.433 182 S N -0.032 115.668 115.700 -0.000 0.000 2.368 182 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 182 S C 1.714 176.314 174.600 -0.000 0.000 1.030 182 S CA 1.350 59.550 58.200 -0.000 0.000 0.999 182 S CB -0.508 62.692 63.200 0.000 0.000 0.844 182 S HN 0.553 nan 8.310 nan 0.000 0.459 183 N N 1.427 120.127 118.700 -0.000 0.000 2.188 183 N HA -0.038 4.702 4.740 -0.000 0.000 0.184 183 N C 1.897 177.407 175.510 -0.001 0.000 1.018 183 N CA 1.187 54.236 53.050 -0.000 0.000 0.858 183 N CB -0.840 37.647 38.487 -0.001 0.000 0.989 183 N HN 0.489 nan 8.380 nan 0.000 0.426 184 G N 0.769 109.569 108.800 -0.001 0.000 2.418 184 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.217 184 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.217 184 G C 1.676 176.576 174.900 -0.001 0.000 1.158 184 G CA 0.624 45.723 45.100 -0.002 0.000 0.771 184 G HN 0.197 nan 8.290 nan 0.000 0.545 185 V N 0.631 120.544 119.914 -0.001 0.000 2.548 185 V HA -0.134 3.986 4.120 -0.000 0.000 0.249 185 V C 2.970 179.064 176.094 0.000 0.000 1.055 185 V CA 1.968 64.267 62.300 -0.000 0.000 1.065 185 V CB -0.131 31.692 31.823 0.000 0.000 0.681 185 V HN 0.456 nan 8.190 nan 0.000 0.462 186 S N -0.067 115.633 115.700 0.000 0.000 2.359 186 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 186 S C 1.980 176.580 174.600 0.001 0.000 1.035 186 S CA 1.947 60.148 58.200 0.001 0.000 1.018 186 S CB -0.163 63.038 63.200 0.001 0.000 0.876 186 S HN 0.350 nan 8.310 nan 0.000 0.448 187 V N 1.826 121.739 119.914 -0.000 0.000 2.427 187 V HA -0.080 4.040 4.120 -0.000 0.000 0.248 187 V C 2.360 178.453 176.094 -0.002 0.000 1.051 187 V CA 1.584 63.883 62.300 -0.001 0.000 1.048 187 V CB -0.661 31.161 31.823 -0.002 0.000 0.666 187 V HN 0.465 nan 8.190 nan 0.000 0.456 188 L N 0.118 121.340 121.223 -0.002 0.000 2.046 188 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 188 L C 2.457 179.327 176.870 -0.000 0.000 1.077 188 L CA 2.384 57.222 54.840 -0.002 0.000 0.747 188 L CB -0.956 41.102 42.059 -0.002 0.000 0.896 188 L HN 0.333 nan 8.230 nan 0.000 0.432 189 T N -0.899 113.656 114.554 0.001 0.000 2.720 189 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 189 T C 2.037 176.740 174.700 0.004 0.000 1.037 189 T CA 1.719 63.821 62.100 0.003 0.000 1.144 189 T CB -0.512 68.358 68.868 0.003 0.000 0.864 189 T HN 0.673 nan 8.240 nan 0.000 0.444 190 S N 1.168 116.870 115.700 0.004 0.000 2.423 190 S HA -0.052 4.418 4.470 -0.000 0.000 0.231 190 S C 1.966 176.569 174.600 0.005 0.000 1.014 190 S CA 0.635 58.838 58.200 0.005 0.000 0.965 190 S CB -0.198 63.004 63.200 0.004 0.000 0.785 190 S HN 0.181 nan 8.310 nan 0.000 0.495 191 K N 1.219 121.619 120.400 0.001 0.000 2.103 191 K HA 0.197 4.517 4.320 -0.000 0.000 0.204 191 K C 2.220 178.822 176.600 0.002 0.000 1.052 191 K CA 0.936 57.222 56.287 -0.002 0.000 0.945 191 K CB -1.148 31.347 32.500 -0.008 0.000 0.722 191 K HN 0.366 nan 8.250 nan 0.000 0.443 192 V N 1.698 121.615 119.914 0.004 0.000 2.343 192 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 192 V C 2.378 178.482 176.094 0.016 0.000 1.051 192 V CA 1.298 63.604 62.300 0.009 0.000 1.036 192 V CB -0.427 31.400 31.823 0.007 0.000 0.654 192 V HN 0.139 nan 8.190 nan 0.000 0.451 193 L N 0.371 121.604 121.223 0.016 0.000 2.046 193 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 193 L C 2.022 178.911 176.870 0.032 0.000 1.077 193 L CA 2.098 56.951 54.840 0.021 0.000 0.747 193 L CB -0.887 41.182 42.059 0.016 0.000 0.896 193 L HN 0.310 nan 8.230 nan 0.000 0.432 194 D N -0.544 119.874 120.400 0.029 0.000 2.104 194 D HA -0.228 4.412 4.640 -0.000 0.000 0.194 194 D C 2.334 178.675 176.300 0.069 0.000 0.994 194 D CA 1.646 55.671 54.000 0.042 0.000 0.830 194 D CB -0.314 40.498 40.800 0.020 0.000 0.959 194 D HN 0.333 nan 8.370 nan 0.000 0.452 195 L N 0.594 121.844 121.223 0.046 0.000 1.970 195 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 195 L C 2.504 179.435 176.870 0.103 0.000 1.071 195 L CA 1.349 56.227 54.840 0.063 0.000 0.751 195 L CB -0.484 41.593 42.059 0.030 0.000 0.889 195 L HN 0.045 nan 8.230 nan 0.000 0.432 196 K N 0.411 120.851 120.400 0.065 0.000 2.044 196 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 196 K C 1.766 178.404 176.600 0.063 0.000 1.049 196 K CA 2.031 58.352 56.287 0.056 0.000 0.927 196 K CB -0.423 32.098 32.500 0.034 0.000 0.713 196 K HN 0.326 nan 8.250 nan 0.000 0.443 197 N N 0.125 118.866 118.700 0.067 0.000 2.223 197 N HA -0.169 4.571 4.740 -0.000 0.000 0.185 197 N C 1.734 177.287 175.510 0.071 0.000 1.016 197 N CA 0.978 54.062 53.050 0.057 0.000 0.863 197 N CB -0.504 38.016 38.487 0.055 0.000 0.983 197 N HN 0.305 nan 8.380 nan 0.000 0.429 198 Y N 1.604 121.904 120.300 -0.000 0.000 2.133 198 Y HA -0.052 4.498 4.550 -0.000 0.000 0.287 198 Y C 2.201 178.101 175.900 -0.000 0.000 1.134 198 Y CA 1.309 59.409 58.100 -0.000 0.000 1.133 198 Y CB -0.354 38.106 38.460 -0.000 0.000 0.987 198 Y HN -0.053 nan 8.280 nan 0.000 0.502 199 I N -0.048 120.582 120.570 0.100 0.000 2.127 199 I HA -0.330 3.840 4.170 -0.000 0.000 0.241 199 I C 2.430 178.514 176.117 -0.054 0.000 1.075 199 I CA 1.883 63.195 61.300 0.021 0.000 1.334 199 I CB -0.560 37.478 38.000 0.064 0.000 1.040 199 I HN 0.320 nan 8.210 nan 0.000 0.405 200 D N 1.206 121.588 120.400 -0.029 0.000 2.084 200 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 200 D C 1.925 178.186 176.300 -0.065 0.000 0.990 200 D CA 1.464 55.443 54.000 -0.035 0.000 0.826 200 D CB 0.149 40.942 40.800 -0.012 0.000 0.971 200 D HN 0.134 nan 8.370 nan 0.000 0.453 201 K N -0.232 120.119 120.400 -0.083 0.000 2.356 201 K HA 0.080 4.400 4.320 -0.000 0.000 0.195 201 K C 1.950 178.453 176.600 -0.161 0.000 1.037 201 K CA 0.396 56.626 56.287 -0.095 0.000 1.014 201 K CB 0.506 32.970 32.500 -0.060 0.000 0.815 201 K HN 0.303 nan 8.250 nan 0.000 0.507 202 Q N -0.499 119.125 119.800 -0.293 0.000 2.580 202 Q HA 0.126 4.466 4.340 -0.000 0.000 0.239 202 Q C 1.972 177.762 176.000 -0.350 0.000 0.873 202 Q CA 0.151 55.707 55.803 -0.411 0.000 0.951 202 Q CB -0.113 28.109 28.738 -0.859 0.000 1.172 202 Q HN 0.074 nan 8.270 nan 0.000 0.616 203 L N 1.201 122.207 121.223 -0.362 0.000 2.034 203 L HA -0.004 4.336 4.340 -0.000 0.000 0.203 203 L C 2.235 179.047 176.870 -0.098 0.000 1.074 203 L CA 1.375 56.105 54.840 -0.184 0.000 0.748 203 L CB -0.791 41.207 42.059 -0.101 0.000 0.905 203 L HN 0.108 nan 8.230 nan 0.000 0.439 204 L N -0.248 120.926 121.223 -0.082 0.000 1.990 204 L HA -0.217 4.123 4.340 -0.000 0.000 0.213 204 L C -0.104 176.737 176.870 -0.047 0.000 1.072 204 L CA 1.687 56.497 54.840 -0.050 0.000 0.755 204 L CB -2.156 39.879 42.059 -0.040 0.000 0.889 204 L HN 0.251 nan 8.230 nan 0.000 0.432 205 P HA -0.185 nan 4.420 nan 0.000 0.217 205 P C 1.733 179.009 177.300 -0.040 0.000 1.148 205 P CA 1.590 64.661 63.100 -0.047 0.000 0.828 205 P CB 0.064 31.730 31.700 -0.056 0.000 0.783 206 I N -1.838 118.704 120.570 -0.047 0.000 2.585 206 I HA -0.099 4.071 4.170 -0.000 0.000 0.254 206 I C 1.764 177.867 176.117 -0.024 0.000 1.129 206 I CA 0.753 62.032 61.300 -0.034 0.000 1.455 206 I CB -0.360 37.617 38.000 -0.037 0.000 1.111 206 I HN -0.263 nan 8.210 nan 0.000 0.433 207 V N 1.450 121.349 119.914 -0.025 0.000 3.383 207 V HA -0.183 3.937 4.120 -0.000 0.000 0.272 207 V C 1.375 177.461 176.094 -0.014 0.000 1.181 207 V CA 1.687 63.978 62.300 -0.015 0.000 1.171 207 V CB -1.326 30.489 31.823 -0.014 0.000 0.800 207 V HN 0.482 nan 8.190 nan 0.000 0.515 208 N N -1.216 117.474 118.700 -0.017 0.000 2.742 208 N HA 0.093 4.833 4.740 -0.000 0.000 0.233 208 N C 0.948 176.450 175.510 -0.012 0.000 1.033 208 N CA -0.429 52.612 53.050 -0.014 0.000 0.993 208 N CB 0.512 38.989 38.487 -0.016 0.000 1.544 208 N HN 0.111 nan 8.380 nan 0.000 0.459 209 K N 0.000 120.391 120.400 -0.014 0.000 0.000 209 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 209 K CA 0.000 56.280 56.287 -0.012 0.000 0.000 209 K CB 0.000 32.492 32.500 -0.013 0.000 0.000 209 K HN 0.000 nan 8.250 nan 0.000 0.000