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 2xdc_1_C DATA FIRST_RESID 1 DATA SEQUENCE VGAXAXVXWX WXWXW 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 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.095 176.094 0.002 0.000 1.182 1 V CA 0.000 62.300 62.300 0.001 0.000 1.235 1 V CB 0.000 31.824 31.823 0.001 0.000 1.184 2 G N 0.255 109.057 108.800 0.003 0.000 2.544 2 G HA2 0.807 4.760 3.960 -0.012 0.000 0.242 2 G HA3 0.807 4.760 3.960 -0.012 0.000 0.242 2 G C -0.009 174.896 174.900 0.008 0.000 1.247 2 G CA 0.251 45.353 45.100 0.005 0.000 0.840 2 G HN 2.092 nan 8.290 nan 0.000 0.578 15 W N 0.000 121.203 121.300 -0.161 0.000 0.000 15 W HA 0.000 4.651 4.660 -0.015 0.000 0.000 15 W CA 0.000 57.282 57.345 -0.104 0.000 0.000 15 W CB 0.000 29.406 29.460 -0.090 0.000 0.000 15 W HN 0.000 nan 8.180 nan 0.000 0.000