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 2i0i_1_D DATA FIRST_RESID 2001 DATA SEQUENCE RRETQV 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 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 2001 R C 0.000 176.300 176.300 -0.000 0.000 0.893 2001 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 2001 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2002 R N 2.823 123.323 120.500 -0.000 0.000 3.745 2002 R HA -0.172 4.168 4.340 -0.000 0.000 0.146 2002 R C -0.098 176.202 176.300 -0.000 0.000 0.603 2002 R CA 1.294 57.394 56.100 -0.000 0.000 0.844 2002 R CB -0.332 29.968 30.300 -0.000 0.000 1.082 2002 R HN 0.461 8.731 8.270 -0.000 0.000 0.279 2003 E N 1.598 121.798 120.200 -0.000 0.000 2.291 2003 E HA 0.299 4.649 4.350 -0.000 0.000 0.276 2003 E C -1.262 175.338 176.600 -0.000 0.000 0.896 2003 E CA -0.421 55.979 56.400 -0.000 0.000 0.774 2003 E CB 1.509 31.209 29.700 -0.000 0.000 1.227 2003 E HN 0.445 8.805 8.360 -0.000 0.000 0.413 2004 T N 3.208 117.762 114.554 -0.000 0.000 2.863 2004 T HA 0.347 4.697 4.350 -0.000 0.000 0.285 2004 T C -0.829 173.871 174.700 -0.000 0.000 1.009 2004 T CA -0.785 61.315 62.100 -0.000 0.000 0.989 2004 T CB 1.566 70.434 68.868 -0.000 0.000 1.004 2004 T HN 0.373 8.613 8.240 -0.000 0.000 0.455 2005 Q N 1.556 121.356 119.800 -0.000 0.000 2.243 2005 Q HA 0.663 5.003 4.340 -0.000 0.000 0.252 2005 Q C 0.007 176.007 176.000 -0.000 0.000 0.909 2005 Q CA -0.635 55.168 55.803 -0.000 0.000 0.922 2005 Q CB 1.375 30.113 28.738 -0.000 0.000 1.215 2005 Q HN 0.625 8.895 8.270 -0.000 0.000 0.427 2006 V N 0.000 119.914 119.914 -0.000 0.000 2.409 2006 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 2006 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 2006 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2006 V HN 0.000 8.190 8.190 -0.000 0.000 0.556