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 2i0l_1_C 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 1.779 122.279 120.500 -0.000 0.000 2.360 2002 R HA 0.376 4.716 4.340 -0.000 0.000 0.318 2002 R C -0.914 175.386 176.300 -0.000 0.000 0.950 2002 R CA -0.625 55.475 56.100 -0.000 0.000 0.837 2002 R CB 2.021 32.321 30.300 -0.000 0.000 1.165 2002 R HN 0.844 9.114 8.270 -0.000 0.000 0.458 2003 E N 2.302 122.502 120.200 -0.000 0.000 2.191 2003 E HA 0.344 4.694 4.350 -0.000 0.000 0.263 2003 E C -1.202 175.398 176.600 -0.000 0.000 0.881 2003 E CA -0.441 55.959 56.400 -0.000 0.000 0.757 2003 E CB 1.526 31.226 29.700 -0.000 0.000 1.147 2003 E HN 0.278 8.638 8.360 -0.000 0.000 0.414 2004 T N 3.612 118.166 114.554 -0.000 0.000 2.863 2004 T HA 0.219 4.569 4.350 -0.000 0.000 0.285 2004 T C -0.695 174.005 174.700 -0.000 0.000 1.009 2004 T CA -0.803 61.297 62.100 -0.000 0.000 0.989 2004 T CB 1.643 70.511 68.868 -0.000 0.000 1.004 2004 T HN 0.437 8.677 8.240 -0.000 0.000 0.455 2005 Q N 2.422 122.222 119.800 -0.000 0.000 2.295 2005 Q HA 0.456 4.796 4.340 -0.000 0.000 0.259 2005 Q C -0.637 175.363 176.000 -0.000 0.000 0.976 2005 Q CA 0.051 55.854 55.803 -0.000 0.000 0.923 2005 Q CB 0.989 29.727 28.738 -0.000 0.000 1.185 2005 Q HN 0.477 8.747 8.270 -0.000 0.000 0.410 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