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 1a37_1_Q DATA FIRST_RESID 256 DATA SEQUENCE RSTXTPN 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 -2.535 113.165 115.700 -0.000 0.000 4.540 257 S HA 0.662 5.132 4.470 -0.000 0.000 0.314 257 S C 1.333 175.933 174.600 -0.000 0.000 1.492 257 S CA 1.716 59.916 58.200 -0.000 0.000 2.866 257 S CB -1.755 61.445 63.200 -0.000 0.000 0.981 257 S HN 3.458 11.768 8.310 -0.000 0.000 0.380 261 P HA 0.995 5.415 4.420 -0.000 0.000 0.418 261 P C -1.354 175.946 177.300 -0.000 0.000 1.236 261 P CA 0.844 63.944 63.100 -0.000 0.000 1.596 261 P CB -0.318 31.382 31.700 -0.000 0.000 3.527 262 N N 0.000 118.700 118.700 -0.000 0.000 1.763 262 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 262 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 262 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 262 N HN 0.000 8.380 8.380 -0.000 0.000 0.667