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 3fif_1_Y DATA FIRST_RESID 1 DATA SEQUENCE GGGGGGG 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 G N -0.383 108.417 108.800 -0.000 0.000 2.251 2 G HA2 0.490 4.450 3.960 -0.000 0.000 0.058 2 G HA3 0.490 4.450 3.960 -0.000 0.000 0.058 2 G C 0.944 175.844 174.900 -0.000 0.000 0.922 2 G CA 0.991 46.091 45.100 -0.000 0.000 1.133 2 G HN 1.393 9.683 8.290 -0.000 0.000 0.410 3 G N -0.573 108.227 108.800 -0.000 0.000 2.679 3 G HA2 0.493 4.453 3.960 -0.000 0.000 0.158 3 G HA3 0.493 4.453 3.960 -0.000 0.000 0.158 3 G C 1.071 175.971 174.900 -0.000 0.000 1.702 3 G CA 1.647 46.747 45.100 -0.000 0.000 1.041 3 G HN 2.199 10.489 8.290 -0.000 0.000 0.507 4 G N -3.277 105.523 108.800 -0.000 0.000 4.718 4 G HA2 0.484 4.444 3.960 -0.000 0.000 0.221 4 G HA3 0.484 4.444 3.960 -0.000 0.000 0.221 4 G C 0.361 175.261 174.900 -0.000 0.000 0.720 4 G CA 0.695 45.795 45.100 -0.000 0.000 1.094 4 G HN 1.874 10.164 8.290 -0.000 0.000 0.760 5 G N -1.184 107.616 108.800 -0.000 0.000 4.496 5 G HA2 0.612 4.572 3.960 -0.000 0.000 0.211 5 G HA3 0.612 4.572 3.960 -0.000 0.000 0.211 5 G C 0.498 175.398 174.900 -0.000 0.000 0.831 5 G CA 1.569 46.669 45.100 -0.000 0.000 0.815 5 G HN 1.639 9.929 8.290 -0.000 0.000 0.528 6 G N -1.070 107.730 108.800 -0.000 0.000 2.600 6 G HA2 0.741 4.701 3.960 -0.000 0.000 0.103 6 G HA3 0.741 4.701 3.960 -0.000 0.000 0.103 6 G C 0.075 174.975 174.900 -0.000 0.000 1.090 6 G CA 1.053 46.153 45.100 -0.000 0.000 1.090 6 G HN 1.949 10.239 8.290 -0.000 0.000 0.500 7 G N 0.000 108.800 108.800 -0.000 0.000 5.446 7 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 7 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 7 G HN 0.000 8.290 8.290 -0.000 0.000 0.925