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 2z9i_1_G DATA FIRST_RESID 1 DATA SEQUENCE GATV 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 1 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 A N -0.927 121.893 122.820 -0.000 0.000 2.386 2 A HA 0.827 5.147 4.320 -0.000 0.000 0.308 2 A C -0.592 176.992 177.584 -0.000 0.000 1.128 2 A CA -0.227 51.810 52.037 -0.000 0.000 0.789 2 A CB 1.581 20.581 19.000 -0.000 0.000 1.325 2 A HN 0.896 9.046 8.150 -0.000 0.000 0.437 3 T N 1.200 115.754 114.554 -0.000 0.000 2.947 3 T HA 0.452 4.802 4.350 -0.000 0.000 0.337 3 T C -0.273 174.427 174.700 -0.000 0.000 1.139 3 T CA -0.106 61.994 62.100 -0.000 0.000 0.992 3 T CB 0.414 69.282 68.868 -0.000 0.000 1.043 3 T HN 0.691 8.931 8.240 -0.000 0.000 0.498 4 V N 0.000 119.914 119.914 -0.000 0.000 2.409 4 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 4 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 4 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 4 V HN 0.000 8.190 8.190 -0.000 0.000 0.556