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 3o8i_1_B DATA FIRST_RESID 256 DATA SEQUENCE RSTXTPNV 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 256 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 256 R C 0.000 176.300 176.300 -0.000 0.000 0.893 256 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 256 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 257 S N 0.931 116.631 115.700 -0.000 0.000 2.580 257 S HA 0.219 4.689 4.470 -0.000 0.000 0.266 257 S C 0.278 174.878 174.600 -0.000 0.000 1.354 257 S CA -0.136 58.064 58.200 -0.000 0.000 1.008 257 S CB 0.997 64.197 63.200 -0.000 0.000 0.898 257 S HN 0.488 8.798 8.310 -0.000 0.000 0.555 261 P HA 0.290 4.710 4.420 -0.000 0.000 0.272 261 P C -0.486 176.814 177.300 -0.000 0.000 1.240 261 P CA -0.545 62.555 63.100 -0.000 0.000 0.791 261 P CB 0.762 32.462 31.700 -0.000 0.000 0.978 262 N N 0.697 119.397 118.700 -0.000 0.000 2.807 262 N HA 0.218 4.958 4.740 -0.000 0.000 0.259 262 N C 0.638 176.148 175.510 -0.000 0.000 1.149 262 N CA -0.607 52.443 53.050 -0.000 0.000 1.042 262 N CB 0.216 38.703 38.487 -0.000 0.000 1.367 262 N HN 0.304 8.684 8.380 -0.000 0.000 0.516 263 V N 0.000 119.914 119.914 -0.000 0.000 2.409 263 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 263 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 263 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 263 V HN 0.000 8.190 8.190 -0.000 0.000 0.556