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 3os5_1_B DATA FIRST_RESID 137 DATA SEQUENCE TPRRSXSA 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 137 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 137 T C 0.000 174.700 174.700 -0.000 0.000 1.109 137 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 137 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 138 P HA 0.429 4.849 4.420 -0.000 0.000 0.230 138 P C 0.116 177.416 177.300 -0.000 0.000 0.969 138 P CA -0.305 62.795 63.100 -0.000 0.000 1.188 138 P CB 0.387 32.087 31.700 -0.000 0.000 0.869 139 R N 1.668 122.168 120.500 -0.000 0.000 2.449 139 R HA 0.186 4.526 4.340 -0.000 0.000 0.296 139 R C -0.108 176.192 176.300 -0.000 0.000 1.047 139 R CA 0.361 56.461 56.100 -0.000 0.000 1.018 139 R CB 0.224 30.524 30.300 -0.000 0.000 0.962 139 R HN 0.103 8.373 8.270 -0.000 0.000 0.428 140 R N 2.177 122.677 120.500 -0.000 0.000 2.772 140 R HA 0.149 4.489 4.340 -0.000 0.000 0.358 140 R C -0.854 175.446 176.300 -0.000 0.000 1.143 140 R CA -0.230 55.870 56.100 -0.000 0.000 1.153 140 R CB 0.998 31.298 30.300 -0.000 0.000 1.329 140 R HN 0.727 8.997 8.270 -0.000 0.000 0.615 144 A N 0.000 122.820 122.820 -0.000 0.000 2.254 144 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 144 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 144 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 144 A HN 0.000 8.150 8.150 -0.000 0.000 0.486