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_B 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 4.179 4.170 0.015 0.000 0.288 1 I C 0.000 176.129 176.117 0.020 0.000 1.063 1 I CA 0.000 61.309 61.300 0.015 0.000 1.566 1 I CB 0.000 38.009 38.000 0.014 0.000 1.214 2 G N 4.836 113.649 108.800 0.022 0.000 2.552 2 G HA2 -0.128 3.848 3.960 0.028 0.000 0.265 2 G HA3 -0.128 3.850 3.960 0.030 0.000 0.265 2 G C -2.073 172.846 174.900 0.031 0.000 1.234 2 G CA -0.795 44.322 45.100 0.028 0.000 0.944 2 G HN 0.101 8.403 8.290 0.020 0.000 0.568 15 W N 0.000 121.236 121.300 -0.106 0.000 2.388 15 W HA 0.000 4.622 4.660 -0.063 0.000 0.303 15 W CA 0.000 57.305 57.345 -0.067 0.000 1.226 15 W CB 0.000 29.430 29.460 -0.050 0.000 1.126 15 W HN 0.000 8.244 8.180 0.107 0.000 0.535