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_D DATA FIRST_RESID 2002 DATA SEQUENCE RETQV 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 2002 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 2002 R C 0.000 176.300 176.300 -0.000 0.000 0.893 2002 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 2002 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2003 E N 1.824 122.024 120.200 -0.000 0.000 2.274 2003 E HA 0.564 4.914 4.350 -0.000 0.000 0.269 2003 E C -1.497 175.103 176.600 -0.000 0.000 0.891 2003 E CA -0.566 55.834 56.400 -0.000 0.000 0.784 2003 E CB 1.625 31.325 29.700 -0.000 0.000 1.225 2003 E HN 0.537 8.897 8.360 -0.000 0.000 0.412 2004 T N 3.028 117.582 114.554 -0.000 0.000 2.841 2004 T HA 0.290 4.640 4.350 -0.000 0.000 0.283 2004 T C -0.336 174.364 174.700 -0.000 0.000 1.000 2004 T CA -0.816 61.284 62.100 -0.000 0.000 0.977 2004 T CB 1.564 70.432 68.868 -0.000 0.000 0.979 2004 T HN 0.478 8.718 8.240 -0.000 0.000 0.446 2005 Q N 1.762 121.562 119.800 -0.000 0.000 2.297 2005 Q HA 0.443 4.783 4.340 -0.000 0.000 0.267 2005 Q C -0.302 175.698 176.000 -0.000 0.000 1.006 2005 Q CA -0.248 55.555 55.803 -0.000 0.000 0.896 2005 Q CB 0.792 29.530 28.738 -0.000 0.000 1.186 2005 Q HN 0.447 8.717 8.270 -0.000 0.000 0.392 2006 V N 0.000 119.914 119.914 -0.000 0.000 0.000 2006 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 2006 V CA 0.000 62.300 62.300 -0.000 0.000 0.000 2006 V CB 0.000 31.823 31.823 -0.000 0.000 0.000 2006 V HN 0.000 8.190 8.190 -0.000 0.000 0.000