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 1qfb_1_A DATA FIRST_RESID 1 DATA SEQUENCE GcXXEPWc 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.036 3.960 0.126 0.000 0.244 1 G C 0.000 175.016 174.900 0.193 0.000 0.946 1 G CA 0.000 45.167 45.100 0.112 0.000 0.502 6 P HA 0.068 4.502 4.420 0.024 0.000 0.245 6 P C -0.694 176.744 177.300 0.230 0.000 1.206 6 P CA 0.506 63.601 63.100 -0.008 0.000 0.781 6 P CB 0.062 31.726 31.700 -0.061 0.000 0.994 7 W N -3.315 117.985 121.300 -0.000 0.000 3.405 7 W HA 0.152 4.812 4.660 -0.000 0.000 0.300 7 W C -0.305 176.214 176.519 -0.000 0.000 1.286 7 W CA -1.682 55.663 57.345 -0.000 0.000 1.762 7 W CB -0.680 28.780 29.460 -0.000 0.000 1.087 7 W HN -0.162 8.076 8.180 0.237 0.084 0.703 8 c N 0.000 118.912 118.600 0.520 0.000 2.653 8 c HA 0.000 4.514 4.570 -0.094 0.000 0.325 8 c CA 0.000 56.416 56.329 0.145 0.000 1.963 8 c CB 0.000 42.639 42.510 0.215 0.000 2.134 8 c HN 0.000 8.567 8.230 0.686 0.075 0.568