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 2j33_1_B DATA FIRST_RESID 2 DATA SEQUENCE DEV 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 2 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 2 D C 0.000 176.300 176.300 -0.000 0.000 2.045 2 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 2 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 3 E N 0.199 120.399 120.200 -0.000 0.000 2.367 3 E HA 0.602 4.952 4.350 -0.000 0.000 0.273 3 E C -0.107 176.493 176.600 -0.000 0.000 0.903 3 E CA -1.111 55.289 56.400 -0.000 0.000 0.764 3 E CB 2.830 32.530 29.700 -0.000 0.000 1.252 3 E HN 0.240 8.600 8.360 -0.000 0.000 0.446 4 V N 0.000 119.914 119.914 -0.000 0.000 2.409 4 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 4 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 4 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 4 V HN 0.000 8.190 8.190 -0.000 0.000 0.556