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 1mic_1_A 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 4.129 4.120 0.015 0.000 0.244 1 V C 0.000 176.102 176.094 0.014 0.000 1.182 1 V CA 0.000 62.308 62.300 0.013 0.000 1.235 1 V CB 0.000 31.830 31.823 0.012 0.000 1.184 2 G N 2.398 111.206 108.800 0.014 0.000 2.941 2 G HA2 -0.080 3.887 3.960 0.012 0.000 0.206 2 G HA3 -0.080 3.889 3.960 0.014 0.000 0.206 2 G C -0.610 174.300 174.900 0.016 0.000 1.403 2 G CA 0.271 45.379 45.100 0.014 0.000 0.805 2 G HN 0.013 8.311 8.290 0.014 0.000 0.689 15 W N 0.000 121.385 121.300 0.142 0.000 0.000 15 W HA 0.000 4.722 4.660 0.103 0.000 0.000 15 W CA 0.000 57.408 57.345 0.105 0.000 0.000 15 W CB 0.000 29.505 29.460 0.075 0.000 0.000 15 W HN 0.000 8.395 8.180 0.359 0.000 0.000