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 1al4_1_A DATA FIRST_RESID 1 DATA SEQUENCE IGAXAXVXWX 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 I HA 0.000 4.175 4.170 0.008 0.000 0.288 1 I C 0.000 176.122 176.117 0.009 0.000 1.063 1 I CA 0.000 61.305 61.300 0.008 0.000 1.566 1 I CB 0.000 38.005 38.000 0.009 0.000 1.214 2 G N 4.066 112.871 108.800 0.008 0.000 2.547 2 G HA2 -0.137 3.827 3.960 0.007 0.000 0.271 2 G HA3 -0.137 3.828 3.960 0.009 0.000 0.271 2 G C -2.072 172.833 174.900 0.007 0.000 1.209 2 G CA -0.414 44.691 45.100 0.008 0.000 0.959 2 G HN 0.291 8.585 8.290 0.007 0.000 0.563 15 W N 0.000 121.366 121.300 0.109 0.000 0.000 15 W HA 0.000 4.718 4.660 0.096 0.000 0.000 15 W CA 0.000 57.399 57.345 0.090 0.000 0.000 15 W CB 0.000 29.507 29.460 0.079 0.000 0.000 15 W HN 0.000 8.386 8.180 0.344 0.000 0.000