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 1a3j_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 0.477 4.897 4.420 -0.000 0.000 0.269 32 P C 0.467 177.767 177.300 -0.000 0.000 1.209 32 P CA 0.137 63.237 63.100 -0.000 0.000 0.776 32 P CB 0.152 31.852 31.700 -0.000 0.000 0.876 33 G N 2.037 110.837 108.800 -0.000 0.000 2.653 33 G HA2 0.398 4.358 3.960 -0.000 0.000 0.265 33 G HA3 0.398 4.358 3.960 -0.000 0.000 0.265 33 G C -2.055 172.845 174.900 -0.000 0.000 1.237 33 G CA -0.799 44.301 45.100 -0.000 0.000 0.946 33 G HN 0.510 8.800 8.290 -0.000 0.000 0.522 34 P HA 0.332 4.752 4.420 -0.000 0.000 0.274 34 P C -2.391 174.909 177.300 -0.000 0.000 1.246 34 P CA -0.909 62.191 63.100 -0.000 0.000 0.795 34 P CB -0.230 31.470 31.700 -0.000 0.000 1.006 35 P HA 0.207 4.627 4.420 -0.000 0.000 0.270 35 P C 0.021 177.321 177.300 -0.000 0.000 1.223 35 P CA -0.066 63.034 63.100 -0.000 0.000 0.785 35 P CB 0.114 31.814 31.700 -0.000 0.000 0.923 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