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 1a3i_1_B DATA FIRST_RESID 31 DATA SEQUENCE PPGPPG 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 32 P HA 0.454 4.874 4.420 -0.000 0.000 0.267 32 P C 0.565 177.865 177.300 -0.000 0.000 1.200 32 P CA 0.169 63.269 63.100 -0.000 0.000 0.772 32 P CB 0.216 31.916 31.700 -0.000 0.000 0.855 33 G N 1.973 110.773 108.800 -0.000 0.000 2.570 33 G HA2 0.377 4.337 3.960 -0.000 0.000 0.276 33 G HA3 0.377 4.337 3.960 -0.000 0.000 0.276 33 G C -2.123 172.777 174.900 -0.000 0.000 1.346 33 G CA -0.756 44.344 45.100 -0.000 0.000 1.034 33 G HN 0.506 8.796 8.290 -0.000 0.000 0.512 34 P HA 0.352 4.772 4.420 -0.000 0.000 0.276 34 P C -2.431 174.869 177.300 -0.000 0.000 1.244 34 P CA -0.960 62.140 63.100 -0.000 0.000 0.801 34 P CB 0.162 31.862 31.700 -0.000 0.000 1.006 35 P HA 0.160 4.580 4.420 -0.000 0.000 0.269 35 P C 0.189 177.489 177.300 -0.000 0.000 1.217 35 P CA 0.047 63.147 63.100 -0.000 0.000 0.783 35 P CB 0.000 31.700 31.700 -0.000 0.000 0.898 36 G N 0.000 108.800 108.800 -0.000 0.000 5.446 36 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 36 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 36 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 36 G HN 0.000 8.290 8.290 -0.000 0.000 0.925