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 8hvp_1_I DATA FIRST_RESID 1 DATA SEQUENCE VSQNXXIV 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 1 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1 V C 0.000 176.094 176.094 -0.000 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 S N 1.985 117.685 115.700 -0.000 0.000 2.437 2 S HA 0.736 5.206 4.470 -0.000 0.000 0.305 2 S C -0.433 174.167 174.600 -0.000 0.000 1.109 2 S CA -0.184 58.016 58.200 -0.000 0.000 1.099 2 S CB 1.500 64.700 63.200 -0.000 0.000 1.004 2 S HN 0.680 8.990 8.310 -0.000 0.000 0.475 3 Q N 3.564 123.364 119.800 -0.000 0.000 2.266 3 Q HA 0.681 5.021 4.340 -0.000 0.000 0.261 3 Q C -0.922 175.078 176.000 -0.000 0.000 0.985 3 Q CA -0.785 55.018 55.803 -0.000 0.000 0.873 3 Q CB 1.135 29.873 28.738 -0.000 0.000 1.306 3 Q HN 0.732 9.002 8.270 -0.000 0.000 0.447 8 V N 0.000 119.914 119.914 -0.000 0.000 2.409 8 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 8 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 8 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 8 V HN 0.000 8.190 8.190 -0.000 0.000 0.556