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 3bun_1_A DATA FIRST_RESID 51 DATA SEQUENCE NDXIDNP 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 51 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 51 N C 0.000 175.510 175.510 -0.000 0.000 1.280 51 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 51 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 55 D N 1.508 121.908 120.400 -0.000 0.000 2.149 55 D HA 0.108 4.748 4.640 -0.000 0.000 0.206 55 D C -0.175 176.125 176.300 -0.000 0.000 0.967 55 D CA 1.578 55.578 54.000 -0.000 0.000 0.848 55 D CB 0.246 41.046 40.800 -0.000 0.000 0.998 55 D HN 0.566 8.936 8.370 -0.000 0.000 0.474 56 N N 1.185 119.885 118.700 -0.000 0.000 2.549 56 N HA 0.246 4.986 4.740 -0.000 0.000 0.290 56 N C -2.232 173.278 175.510 -0.000 0.000 1.122 56 N CA -0.659 52.391 53.050 -0.000 0.000 0.885 56 N CB 2.210 40.697 38.487 -0.000 0.000 1.455 56 N HN -0.068 8.312 8.380 -0.000 0.000 0.521 57 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 57 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 57 P CB 0.000 31.700 31.700 -0.000 0.000 0.726