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 2v89_1_E DATA FIRST_RESID 2001 DATA SEQUENCE ARTXQTAAKA 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 2001 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 2001 A C 0.000 177.584 177.584 -0.000 0.000 1.274 2001 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 2001 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2002 R N 1.523 122.023 120.500 -0.000 0.000 2.442 2002 R HA 0.217 4.557 4.340 -0.000 0.000 0.291 2002 R C -0.022 176.278 176.300 -0.000 0.000 1.069 2002 R CA 0.041 56.141 56.100 -0.000 0.000 1.022 2002 R CB -0.004 30.296 30.300 -0.000 0.000 0.976 2002 R HN 0.272 8.542 8.270 -0.000 0.000 0.443 2006 T N -1.993 112.561 114.554 -0.000 0.000 3.132 2006 T HA 0.039 4.389 4.350 -0.000 0.000 0.274 2006 T C -0.230 174.470 174.700 -0.000 0.000 1.011 2006 T CA -0.421 61.679 62.100 -0.000 0.000 0.899 2006 T CB 0.478 69.346 68.868 -0.000 0.000 1.089 2006 T HN -0.231 8.009 8.240 -0.000 0.000 0.543 2007 A N 1.362 124.182 122.820 -0.000 0.000 2.435 2007 A HA 0.329 4.649 4.320 -0.000 0.000 0.304 2007 A C -1.095 176.489 177.584 -0.000 0.000 1.064 2007 A CA -0.573 51.464 52.037 -0.000 0.000 0.727 2007 A CB 1.959 20.959 19.000 -0.000 0.000 1.284 2007 A HN -0.536 7.614 8.150 -0.000 0.000 0.415 2008 A N 0.290 123.110 122.820 -0.000 0.000 2.440 2008 A HA 0.057 4.377 4.320 -0.000 0.000 0.251 2008 A C -0.319 177.265 177.584 -0.000 0.000 1.089 2008 A CA 0.229 52.266 52.037 -0.000 0.000 0.779 2008 A CB 0.373 19.373 19.000 -0.000 0.000 1.022 2008 A HN 0.208 8.358 8.150 -0.000 0.000 0.492 2009 K N 0.831 121.231 120.400 -0.000 0.000 2.443 2009 K HA 0.440 4.760 4.320 -0.000 0.000 0.251 2009 K C -1.148 175.452 176.600 -0.000 0.000 0.972 2009 K CA -0.282 56.005 56.287 -0.000 0.000 0.833 2009 K CB 2.636 35.136 32.500 -0.000 0.000 1.317 2009 K HN 0.409 8.659 8.250 -0.000 0.000 0.441 2010 A N 0.000 122.820 122.820 -0.000 0.000 2.254 2010 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 2010 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 2010 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2010 A HN 0.000 8.150 8.150 -0.000 0.000 0.486