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 1vbd_1_0 DATA FIRST_RESID 6 DATA SEQUENCE GSSST 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 6 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.900 174.900 -0.000 0.000 0.946 6 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 7 S N 0.117 115.817 115.700 -0.000 0.000 2.461 7 S HA 0.569 5.039 4.470 -0.000 0.000 0.322 7 S C 0.070 174.670 174.600 -0.000 0.000 1.063 7 S CA 0.499 58.699 58.200 -0.000 0.000 1.120 7 S CB 1.309 64.509 63.200 -0.000 0.000 0.968 7 S HN 1.401 9.711 8.310 -0.000 0.000 0.467 8 S N 3.723 119.423 115.700 -0.000 0.000 2.519 8 S HA 0.127 4.597 4.470 -0.000 0.000 0.310 8 S C 1.122 175.722 174.600 -0.000 0.000 1.201 8 S CA 0.004 58.203 58.200 -0.000 0.000 1.179 8 S CB -0.296 62.904 63.200 -0.000 0.000 1.104 8 S HN 0.897 9.207 8.310 -0.000 0.000 0.527 9 S N 4.919 120.619 115.700 -0.000 0.000 2.272 9 S HA 0.149 4.619 4.470 -0.000 0.000 0.211 9 S C 0.703 175.303 174.600 -0.000 0.000 1.361 9 S CA 1.158 59.358 58.200 -0.000 0.000 2.318 9 S CB -0.465 62.735 63.200 -0.000 0.000 0.571 9 S HN 0.925 9.235 8.310 -0.000 0.000 0.354 10 T N 0.000 114.554 114.554 -0.000 0.000 0.000 10 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 10 T CA 0.000 62.100 62.100 -0.000 0.000 0.000 10 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 10 T HN 0.000 8.240 8.240 -0.000 0.000 0.000