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 3cu8_1_Q 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 1.280 116.980 115.700 -0.000 0.000 2.579 257 S HA 0.258 4.728 4.470 -0.000 0.000 0.275 257 S C 0.653 175.253 174.600 -0.000 0.000 1.345 257 S CA 0.052 58.252 58.200 -0.000 0.000 1.031 257 S CB 0.974 64.174 63.200 -0.000 0.000 0.892 257 S HN 0.427 8.737 8.310 -0.000 0.000 0.529 261 P HA 0.471 4.891 4.420 -0.000 0.000 0.277 261 P C -0.394 176.906 177.300 -0.000 0.000 1.271 261 P CA -0.746 62.354 63.100 -0.000 0.000 0.795 261 P CB 0.573 32.273 31.700 -0.000 0.000 1.101 262 N N -0.543 118.157 118.700 -0.000 0.000 2.345 262 N HA 0.029 4.769 4.740 -0.000 0.000 0.243 262 N C 0.445 175.955 175.510 -0.000 0.000 1.246 262 N CA -0.013 53.037 53.050 -0.000 0.000 0.863 262 N CB 0.174 38.661 38.487 -0.000 0.000 1.096 262 N HN 0.152 8.532 8.380 -0.000 0.000 0.446 263 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