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 3cs8_1_B DATA FIRST_RESID 141 DATA SEQUENCE PSLLKKLLLA PA 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 141 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 141 P C 0.000 177.300 177.300 -0.000 0.000 1.155 141 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 141 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 142 S N 0.587 116.287 115.700 -0.000 0.000 2.412 142 S HA -0.275 4.195 4.470 -0.000 0.000 0.311 142 S C 1.585 176.185 174.600 -0.000 0.000 1.182 142 S CA 2.167 60.367 58.200 -0.000 0.000 1.365 142 S CB -0.820 62.380 63.200 -0.000 0.000 1.295 142 S HN 0.150 8.460 8.310 -0.000 0.000 0.463 143 L N 0.796 122.019 121.223 -0.000 0.000 2.127 143 L HA 0.220 4.560 4.340 -0.000 0.000 0.203 143 L C 2.177 179.047 176.870 -0.000 0.000 1.080 143 L CA 1.244 56.084 54.840 -0.000 0.000 0.768 143 L CB -0.787 41.272 42.059 -0.000 0.000 0.924 143 L HN 0.318 8.548 8.230 -0.000 0.000 0.444 144 L N -0.822 120.401 121.223 -0.000 0.000 2.012 144 L HA -0.292 4.048 4.340 -0.000 0.000 0.210 144 L C 2.581 179.451 176.870 -0.000 0.000 1.073 144 L CA 1.387 56.227 54.840 -0.000 0.000 0.748 144 L CB -0.486 41.573 42.059 -0.000 0.000 0.891 144 L HN 0.257 8.487 8.230 -0.000 0.000 0.431 145 K N 0.179 120.579 120.400 -0.000 0.000 2.020 145 K HA -0.252 4.068 4.320 -0.000 0.000 0.212 145 K C 2.152 178.752 176.600 -0.000 0.000 1.050 145 K CA 1.784 58.071 56.287 -0.000 0.000 0.929 145 K CB -0.075 32.425 32.500 -0.000 0.000 0.714 145 K HN 0.269 8.519 8.250 -0.000 0.000 0.443 146 K N 0.636 121.036 120.400 -0.000 0.000 2.032 146 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 146 K C 2.165 178.765 176.600 -0.000 0.000 1.048 146 K CA 1.298 57.585 56.287 -0.000 0.000 0.927 146 K CB -0.179 32.321 32.500 -0.000 0.000 0.712 146 K HN 0.106 8.356 8.250 -0.000 0.000 0.441 147 L N 0.836 122.059 121.223 -0.000 0.000 2.083 147 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 147 L C 2.307 179.177 176.870 -0.000 0.000 1.083 147 L CA 1.059 55.899 54.840 -0.000 0.000 0.752 147 L CB -0.397 41.662 42.059 -0.000 0.000 0.899 147 L HN 0.201 8.431 8.230 -0.000 0.000 0.433 148 L N -0.735 120.488 121.223 -0.000 0.000 2.201 148 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 148 L C 2.292 179.162 176.870 -0.000 0.000 1.105 148 L CA 0.907 55.747 54.840 -0.000 0.000 0.775 148 L CB -0.172 41.887 42.059 -0.000 0.000 0.913 148 L HN 0.280 8.510 8.230 -0.000 0.000 0.440 149 L N -0.615 120.608 121.223 -0.000 0.000 2.249 149 L HA 0.135 4.475 4.340 -0.000 0.000 0.207 149 L C 1.435 178.305 176.870 -0.000 0.000 1.090 149 L CA -0.206 54.634 54.840 -0.000 0.000 0.802 149 L CB -0.296 41.763 42.059 -0.000 0.000 0.947 149 L HN 0.068 8.298 8.230 -0.000 0.000 0.453 150 A N 1.525 124.345 122.820 -0.000 0.000 2.505 150 A HA 0.283 4.604 4.320 -0.000 0.000 0.271 150 A C -2.061 175.523 177.584 -0.000 0.000 1.112 150 A CA -0.947 51.090 52.037 -0.000 0.000 0.781 150 A CB -0.909 18.091 19.000 -0.000 0.000 1.059 150 A HN 0.012 8.162 8.150 -0.000 0.000 0.508 151 P HA 0.458 4.878 4.420 -0.000 0.000 0.269 151 P C 0.041 177.341 177.300 -0.000 0.000 1.209 151 P CA 0.560 63.660 63.100 -0.000 0.000 0.776 151 P CB 1.011 32.711 31.700 -0.000 0.000 0.876 152 A N 0.000 122.820 122.820 -0.000 0.000 2.254 152 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 152 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 152 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 152 A HN 0.000 8.150 8.150 -0.000 0.000 0.486