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 2izq_1_C DATA FIRST_RESID 1 DATA SEQUENCE VGAXAXVXWX FXWXW 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 4.136 4.120 0.027 0.000 0.244 1 V C 0.000 176.115 176.094 0.034 0.000 1.182 1 V CA 0.000 62.316 62.300 0.027 0.000 1.235 1 V CB 0.000 31.839 31.823 0.026 0.000 1.184 2 G N 4.769 113.595 108.800 0.043 0.000 2.403 2 G HA2 0.146 4.131 3.960 0.041 0.000 0.223 2 G HA3 0.146 4.138 3.960 0.053 0.000 0.223 2 G C -1.675 173.259 174.900 0.057 0.000 1.287 2 G CA -0.005 45.124 45.100 0.048 0.000 0.982 2 G HN 0.075 nan 8.290 nan 0.000 0.471 15 W N 0.000 121.325 121.300 0.042 0.000 2.388 15 W HA 0.000 4.686 4.660 0.044 0.000 0.303 15 W CA 0.000 57.368 57.345 0.038 0.000 1.226 15 W CB 0.000 29.477 29.460 0.028 0.000 1.126 15 W HN 0.000 8.367 8.180 0.311 0.000 0.535