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_E 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 1.553 122.053 120.500 -0.000 0.000 4.184 2002 R HA -0.235 4.105 4.340 -0.000 0.000 0.095 2002 R C -0.423 175.877 176.300 -0.000 0.000 0.374 2002 R CA 1.388 57.488 56.100 -0.000 0.000 0.751 2002 R CB -0.140 30.160 30.300 -0.000 0.000 1.194 2002 R HN 0.419 8.689 8.270 -0.000 0.000 0.202 2003 E N 1.812 122.012 120.200 -0.000 0.000 2.278 2003 E HA 0.298 4.648 4.350 -0.000 0.000 0.272 2003 E C -1.339 175.261 176.600 -0.000 0.000 0.890 2003 E CA -0.589 55.811 56.400 -0.000 0.000 0.770 2003 E CB 1.748 31.448 29.700 -0.000 0.000 1.212 2003 E HN 0.378 8.738 8.360 -0.000 0.000 0.415 2004 T N 3.442 117.996 114.554 -0.000 0.000 2.863 2004 T HA 0.326 4.676 4.350 -0.000 0.000 0.285 2004 T C -0.987 173.713 174.700 -0.000 0.000 1.009 2004 T CA -0.817 61.283 62.100 -0.000 0.000 0.989 2004 T CB 1.496 70.364 68.868 -0.000 0.000 1.004 2004 T HN 0.355 8.595 8.240 -0.000 0.000 0.455 2005 Q N 2.033 121.833 119.800 -0.000 0.000 2.322 2005 Q HA 0.567 4.907 4.340 -0.000 0.000 0.256 2005 Q C 0.155 176.155 176.000 -0.000 0.000 0.960 2005 Q CA -0.613 55.190 55.803 -0.000 0.000 0.934 2005 Q CB 0.910 29.648 28.738 -0.000 0.000 1.200 2005 Q HN 0.621 8.891 8.270 -0.000 0.000 0.435 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