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 2qt5_1_Y DATA FIRST_RESID 2006 DATA SEQUENCE GTEV 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 2006 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 2006 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2006 G C 0.000 174.900 174.900 -0.000 0.000 0.946 2006 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2007 T N 0.483 115.037 114.554 -0.000 0.000 2.824 2007 T HA 0.540 4.890 4.350 -0.000 0.000 0.282 2007 T C -0.312 174.388 174.700 -0.000 0.000 0.993 2007 T CA -0.547 61.553 62.100 -0.000 0.000 0.967 2007 T CB 2.206 71.074 68.868 -0.000 0.000 0.960 2007 T HN 0.627 8.867 8.240 -0.000 0.000 0.441 2008 E N 2.450 122.650 120.200 -0.000 0.000 2.289 2008 E HA 0.472 4.822 4.350 -0.000 0.000 0.278 2008 E C -0.111 176.489 176.600 -0.000 0.000 1.032 2008 E CA -0.665 55.734 56.400 -0.000 0.000 0.854 2008 E CB 0.625 30.325 29.700 -0.000 0.000 1.046 2008 E HN 0.520 8.880 8.360 -0.000 0.000 0.409 2009 V N 0.000 119.914 119.914 -0.000 0.000 2.409 2009 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 2009 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 2009 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2009 V HN 0.000 8.190 8.190 -0.000 0.000 0.556