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 2h6g_1_P DATA FIRST_RESID 2006 DATA SEQUENCE CVLS 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 2006 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 2006 C C 0.000 174.990 174.990 -0.000 0.000 1.270 2006 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 2006 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 2007 V N 1.513 121.427 119.914 -0.000 0.000 2.407 2007 V HA 0.580 4.700 4.120 -0.000 0.000 0.278 2007 V C 0.645 176.739 176.094 -0.000 0.000 1.037 2007 V CA -0.127 62.173 62.300 -0.000 0.000 0.900 2007 V CB 1.210 33.033 31.823 -0.000 0.000 0.983 2007 V HN 0.646 8.836 8.190 -0.000 0.000 0.459 2008 L N 3.545 124.768 121.223 -0.000 0.000 2.446 2008 L HA 0.239 4.579 4.340 -0.000 0.000 0.219 2008 L C 1.116 177.986 176.870 -0.000 0.000 1.116 2008 L CA 0.994 55.834 54.840 -0.000 0.000 0.844 2008 L CB -0.001 42.058 42.059 -0.000 0.000 0.970 2008 L HN 1.044 9.274 8.230 -0.000 0.000 0.457 2009 S N 0.000 115.700 115.700 -0.000 0.000 2.498 2009 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 2009 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 2009 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2009 S HN 0.000 8.310 8.310 -0.000 0.000 0.517