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_I 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 0.595 5.015 4.420 -0.000 0.000 0.274 14 P C -0.312 176.988 177.300 -0.000 0.000 1.256 14 P CA -0.613 62.487 63.100 -0.000 0.000 0.795 14 P CB 0.431 32.131 31.700 -0.000 0.000 1.038 15 R N -0.195 120.305 120.500 -0.000 0.000 2.490 15 R HA 0.475 4.815 4.340 -0.000 0.000 0.280 15 R C 0.783 177.083 176.300 -0.000 0.000 1.077 15 R CA -0.334 55.766 56.100 -0.000 0.000 1.065 15 R CB 0.341 30.641 30.300 -0.000 0.000 1.003 15 R HN 0.666 8.936 8.270 -0.000 0.000 0.470 16 G N 1.993 110.793 108.800 -0.000 0.000 2.594 16 G HA2 0.019 3.979 3.960 -0.000 0.000 0.243 16 G HA3 0.019 3.979 3.960 -0.000 0.000 0.243 16 G C -0.151 174.749 174.900 -0.000 0.000 1.229 16 G CA -0.577 44.523 45.100 -0.000 0.000 0.843 16 G HN 0.499 8.789 8.290 -0.000 0.000 0.578 17 R N -0.074 120.426 120.500 -0.000 0.000 2.679 17 R HA 0.112 4.452 4.340 -0.000 0.000 0.268 17 R C 0.475 176.775 176.300 -0.000 0.000 1.044 17 R CA 0.104 56.204 56.100 -0.000 0.000 1.105 17 R CB 0.169 30.468 30.300 -0.000 0.000 0.989 17 R HN 0.505 8.775 8.270 -0.000 0.000 0.447 18 T N 1.579 116.133 114.554 -0.000 0.000 2.934 18 T HA 0.054 4.404 4.350 -0.000 0.000 0.306 18 T C 0.903 175.603 174.700 -0.000 0.000 1.042 18 T CA -0.049 62.051 62.100 -0.000 0.000 1.145 18 T CB 0.810 69.677 68.868 -0.000 0.000 0.982 18 T HN 0.691 8.931 8.240 -0.000 0.000 0.544 19 G N 3.198 111.998 108.800 -0.000 0.000 2.716 19 G HA2 0.421 4.381 3.960 -0.000 0.000 0.251 19 G HA3 0.421 4.381 3.960 -0.000 0.000 0.251 19 G C -1.643 173.257 174.900 -0.000 0.000 1.224 19 G CA -1.102 43.998 45.100 -0.000 0.000 0.891 19 G HN 0.553 8.843 8.290 -0.000 0.000 0.561 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