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 2f6a_1_F DATA FIRST_RESID 1 DATA SEQUENCE GPXGPXGPXG PXGPRGRTGP XGPXGPXGP 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 14 P HA 0.594 5.014 4.420 -0.000 0.000 0.276 14 P C -0.005 177.295 177.300 -0.000 0.000 1.252 14 P CA -0.746 62.354 63.100 -0.000 0.000 0.802 14 P CB 0.655 32.355 31.700 -0.000 0.000 1.035 15 R N -0.035 120.465 120.500 -0.000 0.000 2.643 15 R HA 0.376 4.716 4.340 -0.000 0.000 0.270 15 R C 0.659 176.959 176.300 -0.000 0.000 1.061 15 R CA 0.005 56.105 56.100 -0.000 0.000 1.107 15 R CB 0.053 30.353 30.300 -0.000 0.000 0.999 15 R HN 0.760 9.030 8.270 -0.000 0.000 0.460 16 G N 2.618 111.418 108.800 -0.000 0.000 2.614 16 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.239 16 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.239 16 G C -0.466 174.434 174.900 -0.000 0.000 1.240 16 G CA -0.489 44.611 45.100 -0.000 0.000 0.842 16 G HN 0.610 8.900 8.290 -0.000 0.000 0.584 17 R N 0.189 120.689 120.500 -0.000 0.000 2.537 17 R HA 0.168 4.508 4.340 -0.000 0.000 0.280 17 R C 0.961 177.261 176.300 -0.000 0.000 1.058 17 R CA 0.236 56.336 56.100 -0.000 0.000 1.057 17 R CB 0.199 30.499 30.300 -0.000 0.000 0.973 17 R HN 0.701 8.971 8.270 -0.000 0.000 0.438 18 T N 0.138 114.692 114.554 -0.000 0.000 2.933 18 T HA 0.058 4.408 4.350 -0.000 0.000 0.306 18 T C 0.966 175.666 174.700 -0.000 0.000 1.045 18 T CA -0.428 61.672 62.100 -0.000 0.000 1.143 18 T CB 0.702 69.570 68.868 -0.000 0.000 1.003 18 T HN 0.666 8.906 8.240 -0.000 0.000 0.540 19 G N 3.453 112.253 108.800 -0.000 0.000 2.664 19 G HA2 0.463 4.423 3.960 -0.000 0.000 0.242 19 G HA3 0.463 4.423 3.960 -0.000 0.000 0.242 19 G C -1.616 173.284 174.900 -0.000 0.000 1.225 19 G CA -1.167 43.933 45.100 -0.000 0.000 0.849 19 G HN 0.788 9.078 8.290 -0.000 0.000 0.581 29 P HA 0.000 4.420 4.420 -0.000 0.000 0.000 29 P CA 0.000 63.100 63.100 -0.000 0.000 0.000 29 P CB 0.000 31.700 31.700 -0.000 0.000 0.000