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 1tn8_1_C DATA FIRST_RESID 2005 DATA SEQUENCE GCVLS 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 2005 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 2005 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2005 G C 0.000 174.900 174.900 -0.000 0.000 0.946 2005 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2006 C N 0.369 119.669 119.300 -0.000 0.000 2.351 2006 C HA 0.853 5.313 4.460 -0.000 0.000 0.359 2006 C C 0.312 175.302 174.990 -0.000 0.000 1.193 2006 C CA -0.400 58.618 59.018 -0.000 0.000 2.270 2006 C CB 1.003 28.743 27.740 -0.000 0.000 2.369 2006 C HN 0.493 8.723 8.230 -0.000 0.000 0.553 2007 V N 2.386 122.300 119.914 -0.000 0.000 2.735 2007 V HA 0.397 4.517 4.120 -0.000 0.000 0.310 2007 V C 0.186 176.280 176.094 -0.000 0.000 1.061 2007 V CA -0.299 62.001 62.300 -0.000 0.000 0.913 2007 V CB 1.750 33.573 31.823 -0.000 0.000 1.005 2007 V HN 0.837 9.027 8.190 -0.000 0.000 0.428 2008 L N 1.914 123.137 121.223 -0.000 0.000 2.609 2008 L HA 0.326 4.666 4.340 -0.000 0.000 0.230 2008 L C 0.781 177.651 176.870 -0.000 0.000 1.064 2008 L CA 0.423 55.263 54.840 -0.000 0.000 0.873 2008 L CB 0.875 42.934 42.059 -0.000 0.000 1.139 2008 L HN 0.840 9.070 8.230 -0.000 0.000 0.490 2009 S N 0.000 115.700 115.700 -0.000 0.000 0.000 2009 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 2009 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 2009 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 2009 S HN 0.000 8.310 8.310 -0.000 0.000 0.000