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 3ofi_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQI 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 Q N 1.249 121.049 119.800 -0.000 0.000 2.243 2 Q HA 0.741 5.081 4.340 -0.000 0.000 0.252 2 Q C -0.530 175.470 176.000 -0.000 0.000 0.909 2 Q CA -0.676 55.127 55.803 -0.000 0.000 0.922 2 Q CB 1.155 29.893 28.738 -0.000 0.000 1.215 2 Q HN 0.761 9.031 8.270 -0.000 0.000 0.427 3 I N 0.000 120.570 120.570 -0.000 0.000 2.984 3 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 3 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 3 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 3 I HN 0.000 8.210 8.210 -0.000 0.000 0.494