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 1gvx_1_I DATA FIRST_RESID 401 DATA SEQUENCE PTEXRE 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 401 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 401 P C 0.000 177.300 177.300 -0.000 0.000 1.155 401 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 401 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 402 T N -1.902 112.652 114.554 -0.000 0.000 2.945 402 T HA 0.859 5.209 4.350 -0.000 0.000 0.286 402 T C -0.164 174.536 174.700 -0.000 0.000 1.025 402 T CA -0.591 61.509 62.100 -0.000 0.000 1.039 402 T CB 2.169 71.037 68.868 -0.000 0.000 1.068 402 T HN 0.441 8.681 8.240 -0.000 0.000 0.497 406 E N 0.000 120.200 120.200 -0.000 0.000 2.725 406 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 406 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 406 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 406 E HN 0.000 8.360 8.360 -0.000 0.000 0.440