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 2axz_1_I DATA FIRST_RESID 290 DATA SEQUENCE TPPKEVT 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 290 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 290 T C 0.000 174.700 174.700 -0.000 0.000 1.109 290 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 290 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 291 P HA 0.104 4.524 4.420 -0.000 0.000 0.269 291 P C -1.732 175.568 177.300 -0.000 0.000 1.200 291 P CA -0.854 62.246 63.100 -0.000 0.000 0.779 291 P CB 0.394 32.094 31.700 -0.000 0.000 0.841 292 P HA -0.073 4.347 4.420 -0.000 0.000 0.236 292 P C 1.074 178.374 177.300 -0.000 0.000 1.177 292 P CA 1.022 64.122 63.100 -0.000 0.000 0.773 292 P CB 0.319 32.019 31.700 -0.000 0.000 0.878 293 K N 0.823 121.223 120.400 -0.000 0.000 2.155 293 K HA -0.094 4.226 4.320 -0.000 0.000 0.203 293 K C 1.917 178.517 176.600 -0.000 0.000 1.052 293 K CA 0.990 57.277 56.287 -0.000 0.000 0.948 293 K CB -0.014 32.486 32.500 -0.000 0.000 0.728 293 K HN -0.013 8.237 8.250 -0.000 0.000 0.448 294 E N 0.416 120.616 120.200 -0.000 0.000 2.472 294 E HA -0.046 4.304 4.350 -0.000 0.000 0.196 294 E C 1.627 178.227 176.600 -0.000 0.000 1.033 294 E CA 0.329 56.729 56.400 -0.000 0.000 0.886 294 E CB 0.723 30.423 29.700 -0.000 0.000 0.944 294 E HN 0.294 8.654 8.360 -0.000 0.000 0.492 295 V N -1.505 118.409 119.914 -0.000 0.000 2.951 295 V HA 0.020 4.140 4.120 -0.000 0.000 0.255 295 V C 1.265 177.359 176.094 -0.000 0.000 1.088 295 V CA 0.503 62.803 62.300 -0.000 0.000 1.109 295 V CB -0.194 31.629 31.823 -0.000 0.000 0.724 295 V HN -0.080 8.110 8.190 -0.000 0.000 0.471 296 T N 0.000 114.554 114.554 -0.000 0.000 3.816 296 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 296 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 296 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 296 T HN 0.000 8.240 8.240 -0.000 0.000 0.658