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 1jno_1_B 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 4.194 4.120 0.123 0.000 0.244 1 V C 0.000 176.165 176.094 0.119 0.000 1.182 1 V CA 0.000 62.363 62.300 0.106 0.000 1.235 1 V CB 0.000 31.869 31.823 0.077 0.000 1.184 2 G N 5.431 114.323 108.800 0.154 0.000 2.403 2 G HA2 0.104 4.157 3.960 0.155 0.000 0.223 2 G HA3 0.104 4.143 3.960 0.132 0.000 0.223 2 G C -2.494 172.540 174.900 0.223 0.000 1.287 2 G CA 0.360 45.557 45.100 0.162 0.000 0.982 2 G HN 0.285 8.578 8.290 0.176 0.103 0.471 15 W N 0.000 121.322 121.300 0.036 0.000 0.000 15 W HA 0.000 4.650 4.660 -0.016 0.000 0.000 15 W CA 0.000 57.345 57.345 -0.001 0.000 0.000 15 W CB 0.000 29.539 29.460 0.132 0.000 0.000 15 W HN 0.000 8.255 8.180 0.124 0.000 0.000