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_X DATA FIRST_RESID 1006 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 1006 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1006 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1006 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1006 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 1007 T N 0.345 114.899 114.554 -0.000 0.000 2.841 1007 T HA 0.555 4.905 4.350 -0.000 0.000 0.283 1007 T C -0.393 174.307 174.700 -0.000 0.000 1.000 1007 T CA -0.542 61.558 62.100 -0.000 0.000 0.977 1007 T CB 2.232 71.100 68.868 -0.000 0.000 0.979 1007 T HN 0.616 8.856 8.240 -0.000 0.000 0.446 1008 E N 2.227 122.427 120.200 -0.000 0.000 2.313 1008 E HA 0.474 4.824 4.350 -0.000 0.000 0.276 1008 E C -0.137 176.463 176.600 -0.000 0.000 1.031 1008 E CA -0.644 55.756 56.400 -0.000 0.000 0.857 1008 E CB 0.647 30.347 29.700 -0.000 0.000 1.040 1008 E HN 0.522 8.882 8.360 -0.000 0.000 0.408 1009 V N 0.000 119.914 119.914 -0.000 0.000 2.409 1009 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1009 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1009 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 1009 V HN 0.000 8.190 8.190 -0.000 0.000 0.556