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 1tce_1_B DATA FIRST_RESID 201 DATA SEQUENCE GHDGLXQGLS TATK 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 201 G HA2 0.000 nan 3.960 nan 0.000 0.244 201 G HA3 0.000 3.887 3.960 -0.122 0.000 0.244 201 G C 0.000 174.759 174.900 -0.235 0.000 0.946 201 G CA 0.000 44.935 45.100 -0.274 0.000 0.502 202 H N 0.454 119.524 119.070 -0.000 0.000 3.342 202 H HA 0.307 4.863 4.556 -0.000 0.000 0.313 202 H C -0.190 175.138 175.328 -0.000 0.000 1.025 202 H CA 2.142 58.190 56.048 -0.000 0.000 1.245 202 H CB 0.446 30.208 29.762 -0.000 0.000 1.720 202 H HN 0.216 8.290 8.280 -0.342 0.000 0.952 203 D N -4.628 115.878 120.400 0.178 0.000 3.650 203 D HA 0.109 4.855 4.640 0.178 0.000 0.341 203 D C -1.304 175.057 176.300 0.101 0.000 1.479 203 D CA -0.470 53.612 54.000 0.136 0.000 0.963 203 D CB 1.006 41.843 40.800 0.062 0.000 1.449 203 D HN 0.151 8.610 8.370 0.148 0.000 0.601 204 G N 0.206 109.043 108.800 0.063 0.000 3.101 204 G HA2 0.262 4.240 3.960 0.029 0.000 0.272 204 G HA3 0.262 4.239 3.960 0.028 0.000 0.272 204 G C -0.782 174.136 174.900 0.029 0.000 0.801 204 G CA 0.331 45.453 45.100 0.036 0.000 1.978 204 G HN 0.187 8.514 8.290 0.061 0.000 0.591 208 G N -0.536 108.266 108.800 0.004 0.000 2.646 208 G HA2 0.312 4.274 3.960 0.003 0.000 0.291 208 G HA3 0.312 4.274 3.960 0.004 0.000 0.291 208 G C -1.431 173.470 174.900 0.002 0.000 1.445 208 G CA 0.046 45.148 45.100 0.003 0.000 0.814 208 G HN 0.051 8.343 8.290 0.003 0.000 0.495 209 L N -1.081 120.143 121.223 0.002 0.000 2.367 209 L HA 0.385 4.726 4.340 0.001 0.000 0.275 209 L C -0.321 176.550 176.870 0.002 0.000 1.129 209 L CA 0.308 55.149 54.840 0.002 0.000 0.839 209 L CB 0.311 42.371 42.059 0.001 0.000 1.133 209 L HN 0.043 8.274 8.230 0.002 0.000 0.453 210 S N 4.204 119.905 115.700 0.002 0.000 2.616 210 S HA 0.357 5.001 4.470 0.002 -0.172 0.277 210 S C -0.541 174.060 174.600 0.002 0.000 1.234 210 S CA -0.481 57.720 58.200 0.002 0.000 1.028 210 S CB 1.232 64.433 63.200 0.001 0.000 0.988 210 S HN 0.380 8.691 8.310 0.001 0.000 0.522 211 T N 1.121 115.676 114.554 0.003 0.000 2.664 211 T HA -0.081 4.270 4.350 0.002 0.000 0.221 211 T C -2.048 172.654 174.700 0.003 0.000 2.343 211 T CA 0.169 62.271 62.100 0.002 0.000 0.948 211 T CB -0.349 68.520 68.868 0.002 0.000 2.422 211 T HN -0.065 8.177 8.240 0.003 0.000 0.326 212 A N -0.131 122.690 122.820 0.003 0.000 2.631 212 A HA 0.294 4.615 4.320 0.002 0.000 0.258 212 A C -1.469 176.117 177.584 0.003 0.000 1.027 212 A CA 1.075 53.114 52.037 0.002 0.000 1.015 212 A CB 0.584 19.586 19.000 0.002 0.000 1.206 212 A HN 0.168 8.320 8.150 0.003 0.000 0.556 213 T N -2.394 112.162 114.554 0.004 0.000 4.252 213 T HA 0.037 4.389 4.350 0.003 0.000 0.395 213 T C -1.462 173.241 174.700 0.004 0.000 1.131 213 T CA -0.266 61.836 62.100 0.004 0.000 1.087 213 T CB 1.271 70.141 68.868 0.003 0.000 1.218 213 T HN -0.407 7.836 8.240 0.004 0.000 0.470 214 K N 0.000 120.403 120.400 0.005 0.000 2.780 214 K HA 0.000 4.323 4.320 0.006 0.000 0.191 214 K CA 0.000 56.290 56.287 0.006 0.000 0.838 214 K CB 0.000 32.503 32.500 0.005 0.000 1.064 214 K HN 0.000 8.253 8.250 0.004 0.000 0.543