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 1qsu_1_B DATA FIRST_RESID 31 DATA SEQUENCE PXGPXGPXGP XGEKGPXGPX GPXGPXGPXG 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 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 31 P C 0.000 177.300 177.300 -0.000 0.000 1.155 31 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 31 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 43 E N 0.187 120.387 120.200 -0.000 0.000 2.374 43 E HA 0.389 4.739 4.350 -0.000 0.000 0.260 43 E C 0.169 176.769 176.600 -0.000 0.000 1.101 43 E CA -0.645 55.755 56.400 -0.000 0.000 0.907 43 E CB 1.414 31.114 29.700 -0.000 0.000 1.014 43 E HN 0.501 8.861 8.360 -0.000 0.000 0.427 44 K N 0.863 121.263 120.400 -0.000 0.000 2.414 44 K HA 0.083 4.403 4.320 -0.000 0.000 0.272 44 K C 0.297 176.897 176.600 -0.000 0.000 0.993 44 K CA 0.241 56.528 56.287 -0.000 0.000 0.964 44 K CB 0.433 32.933 32.500 -0.000 0.000 0.925 44 K HN 0.655 8.905 8.250 -0.000 0.000 0.487 45 G N 3.324 112.124 108.800 -0.000 0.000 2.634 45 G HA2 0.211 4.171 3.960 -0.000 0.000 0.255 45 G HA3 0.211 4.171 3.960 -0.000 0.000 0.255 45 G C -1.797 173.103 174.900 -0.000 0.000 1.205 45 G CA -1.008 44.092 45.100 -0.000 0.000 0.884 45 G HN 0.656 8.946 8.290 -0.000 0.000 0.549 60 G N 0.000 108.800 108.800 -0.000 0.000 5.446 60 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 60 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 60 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 60 G HN 0.000 8.290 8.290 -0.000 0.000 0.925