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 2h6i_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 1.002 120.916 119.914 -0.000 0.000 2.439 2007 V HA 0.603 4.723 4.120 -0.000 0.000 0.282 2007 V C 0.695 176.789 176.094 -0.000 0.000 1.039 2007 V CA -0.184 62.116 62.300 -0.000 0.000 0.913 2007 V CB 1.301 33.124 31.823 -0.000 0.000 0.983 2007 V HN 0.596 8.786 8.190 -0.000 0.000 0.460 2008 L N 3.285 124.508 121.223 -0.000 0.000 2.307 2008 L HA 0.215 4.555 4.340 -0.000 0.000 0.211 2008 L C 1.159 178.029 176.870 -0.000 0.000 1.099 2008 L CA 1.001 55.840 54.840 -0.000 0.000 0.816 2008 L CB -0.047 42.012 42.059 -0.000 0.000 0.952 2008 L HN 1.015 9.245 8.230 -0.000 0.000 0.455 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