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_C DATA FIRST_RESID 61 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 61 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 61 P C 0.000 177.300 177.300 -0.000 0.000 1.155 61 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 61 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 62 P HA 0.461 4.881 4.420 -0.000 0.000 0.269 62 P C 0.493 177.793 177.300 -0.000 0.000 1.215 62 P CA 0.091 63.191 63.100 -0.000 0.000 0.780 62 P CB 0.147 31.846 31.700 -0.000 0.000 0.898 63 G N 1.433 110.233 108.800 -0.000 0.000 2.588 63 G HA2 0.446 4.406 3.960 -0.000 0.000 0.278 63 G HA3 0.446 4.406 3.960 -0.000 0.000 0.278 63 G C -2.115 172.785 174.900 -0.000 0.000 1.307 63 G CA -0.817 44.283 45.100 -0.000 0.000 1.016 63 G HN 0.537 8.827 8.290 -0.000 0.000 0.503 64 P HA 0.348 4.768 4.420 -0.000 0.000 0.274 64 P C -2.417 174.883 177.300 -0.000 0.000 1.246 64 P CA -0.937 62.163 63.100 -0.000 0.000 0.795 64 P CB -0.185 31.515 31.700 -0.000 0.000 1.006 65 P HA 0.211 4.631 4.420 -0.000 0.000 0.269 65 P C 0.035 177.335 177.300 -0.000 0.000 1.215 65 P CA -0.051 63.049 63.100 -0.000 0.000 0.780 65 P CB 0.138 31.838 31.700 -0.000 0.000 0.898 66 G N 0.000 108.800 108.800 -0.000 0.000 5.446 66 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 66 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 66 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 66 G HN 0.000 8.290 8.290 -0.000 0.000 0.925