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 3dpy_1_C DATA FIRST_RESID 2007 DATA SEQUENCE VIM 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 2007 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 2007 V C 0.000 176.094 176.094 -0.000 0.000 1.182 2007 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 2007 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2008 I N 1.474 122.044 120.570 -0.000 0.000 3.976 2008 I HA 0.571 4.741 4.170 -0.000 0.000 0.337 2008 I C 0.354 176.471 176.117 -0.000 0.000 1.359 2008 I CA 0.500 61.800 61.300 -0.000 0.000 1.098 2008 I CB 0.450 38.450 38.000 -0.000 0.000 1.027 2008 I HN 0.561 8.771 8.210 -0.000 0.000 0.394 2009 M N 0.000 119.600 119.600 -0.000 0.000 2.572 2009 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 2009 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 2009 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2009 M HN 0.000 8.290 8.290 -0.000 0.000 0.411