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 2os2_1_D DATA FIRST_RESID 31 DATA SEQUENCE STGGVXKPHR Y 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 31 S HA 0.000 nan 4.470 nan 0.000 0.327 31 S C 0.000 174.598 174.600 -0.003 0.000 1.055 31 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 31 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 32 T N 3.699 118.252 114.554 -0.003 0.000 2.797 32 T HA 0.871 5.221 4.350 0.000 0.000 0.279 32 T C 0.643 175.341 174.700 -0.004 0.000 0.991 32 T CA 0.251 62.349 62.100 -0.003 0.000 0.979 32 T CB 1.338 70.204 68.868 -0.003 0.000 0.943 32 T HN 1.279 nan 8.240 nan 0.000 0.444 33 G N 0.889 109.686 108.800 -0.004 0.000 2.452 33 G HA2 0.604 4.564 3.960 0.000 0.000 0.224 33 G HA3 0.604 4.564 3.960 0.000 0.000 0.224 33 G C -0.137 174.760 174.900 -0.006 0.000 1.208 33 G CA 0.379 45.476 45.100 -0.005 0.000 0.946 33 G HN 1.349 nan 8.290 nan 0.000 0.481 34 G N -2.259 106.537 108.800 -0.007 0.000 2.728 34 G HA2 0.409 4.369 3.960 0.000 0.000 0.294 34 G HA3 0.409 4.369 3.960 0.000 0.000 0.294 34 G C -0.277 174.618 174.900 -0.008 0.000 1.342 34 G CA 0.524 45.619 45.100 -0.008 0.000 0.866 34 G HN 2.044 nan 8.290 nan 0.000 0.534 38 P HA 0.137 nan 4.420 nan 0.000 0.272 38 P C -0.688 176.587 177.300 -0.042 0.000 1.230 38 P CA 0.032 63.120 63.100 -0.020 0.000 0.788 38 P CB 0.285 31.983 31.700 -0.004 0.000 0.949 39 H N -0.843 118.183 119.070 -0.073 0.000 3.107 39 H HA 0.486 5.042 4.556 0.000 0.000 0.301 39 H C 0.782 176.001 175.328 -0.182 0.000 0.981 39 H CA 0.026 55.992 56.048 -0.136 0.000 1.443 39 H CB -0.606 29.045 29.762 -0.185 0.000 1.479 39 H HN 0.722 nan 8.280 nan 0.000 0.564 40 R N 2.983 123.393 120.500 -0.149 0.000 2.338 40 R HA 0.522 4.862 4.340 0.000 0.000 0.317 40 R C -0.479 175.746 176.300 -0.125 0.000 0.968 40 R CA -0.711 55.339 56.100 -0.083 0.000 0.849 40 R CB -0.145 30.149 30.300 -0.010 0.000 1.128 40 R HN 0.823 nan 8.270 nan 0.000 0.448 41 Y N 0.000 120.300 120.300 -0.000 0.000 0.000 41 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 41 Y CA 0.000 58.100 58.100 -0.000 0.000 0.000 41 Y CB 0.000 38.460 38.460 -0.000 0.000 0.000 41 Y HN 0.000 nan 8.280 nan 0.000 0.000