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 3sem_1_D DATA FIRST_RESID 12 DATA SEQUENCE PPPVXP 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 12 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 12 P C 0.000 177.300 177.300 -0.000 0.000 1.155 12 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 12 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 13 P HA 0.375 4.795 4.420 -0.000 0.000 0.271 13 P C -2.425 174.875 177.300 -0.000 0.000 1.233 13 P CA -0.752 62.348 63.100 -0.000 0.000 0.789 13 P CB -0.308 31.392 31.700 -0.000 0.000 0.951 14 P HA 0.168 4.588 4.420 -0.000 0.000 0.275 14 P C -0.182 177.118 177.300 -0.000 0.000 1.227 14 P CA -0.343 62.757 63.100 -0.000 0.000 0.781 14 P CB 0.461 32.161 31.700 -0.000 0.000 0.906 17 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 17 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 17 P CB 0.000 31.700 31.700 -0.000 0.000 0.726