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_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 0.428 4.848 4.420 -0.000 0.000 0.265 62 P C 0.555 177.855 177.300 -0.000 0.000 1.187 62 P CA 0.290 63.390 63.100 -0.000 0.000 0.766 62 P CB 0.118 31.818 31.700 -0.000 0.000 0.820 63 G N 2.895 111.695 108.800 -0.000 0.000 2.683 63 G HA2 0.332 4.292 3.960 -0.000 0.000 0.260 63 G HA3 0.332 4.292 3.960 -0.000 0.000 0.260 63 G C -2.063 172.837 174.900 -0.000 0.000 1.238 63 G CA -0.810 44.290 45.100 -0.000 0.000 0.934 63 G HN 0.500 8.790 8.290 -0.000 0.000 0.534 64 P HA 0.289 4.709 4.420 -0.000 0.000 0.274 64 P C -2.185 175.115 177.300 -0.000 0.000 1.246 64 P CA -0.841 62.259 63.100 -0.000 0.000 0.795 64 P CB 0.273 31.973 31.700 -0.000 0.000 1.006 65 P HA 0.173 4.593 4.420 -0.000 0.000 0.272 65 P C -0.127 177.173 177.300 -0.000 0.000 1.240 65 P CA -0.075 63.025 63.100 -0.000 0.000 0.791 65 P CB 0.318 32.018 31.700 -0.000 0.000 0.978 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