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 3nkx_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 1.181 116.881 115.700 -0.000 0.000 2.584 257 S HA 0.274 4.744 4.470 -0.000 0.000 0.270 257 S C 0.527 175.128 174.600 -0.000 0.000 1.346 257 S CA 0.074 58.274 58.200 -0.000 0.000 1.018 257 S CB 0.933 64.133 63.200 -0.000 0.000 0.899 257 S HN 0.476 8.786 8.310 -0.000 0.000 0.542 261 P HA 0.472 4.892 4.420 -0.000 0.000 0.276 261 P C -0.416 176.884 177.300 -0.000 0.000 1.261 261 P CA -0.752 62.347 63.100 -0.000 0.000 0.800 261 P CB 0.609 32.309 31.700 -0.000 0.000 1.066 262 N N -0.347 118.353 118.700 -0.000 0.000 2.294 262 N HA 0.008 4.748 4.740 -0.000 0.000 0.248 262 N C 0.512 176.022 175.510 -0.000 0.000 1.242 262 N CA 0.054 53.105 53.050 -0.000 0.000 0.848 262 N CB 0.150 38.637 38.487 -0.000 0.000 1.084 262 N HN 0.161 8.541 8.380 -0.000 0.000 0.457 263 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