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 3d9t_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATPFQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.608 177.584 0.041 0.000 1.274 1 A CA 0.000 52.058 52.037 0.035 0.000 0.836 1 A CB 0.000 19.022 19.000 0.037 0.000 0.831 2 T N 0.518 115.111 114.554 0.064 0.000 2.876 2 T HA 0.864 5.214 4.350 0.000 0.000 0.289 2 T C -2.593 172.175 174.700 0.113 0.000 1.014 2 T CA -1.191 60.952 62.100 0.072 0.000 0.986 2 T CB 1.421 70.329 68.868 0.067 0.000 1.021 2 T HN 0.761 nan 8.240 nan 0.000 0.458 3 P HA 0.636 nan 4.420 nan 0.000 0.279 3 P C -1.127 176.283 177.300 0.183 0.000 1.252 3 P CA -0.553 62.583 63.100 0.059 0.000 0.811 3 P CB 0.497 32.197 31.700 0.001 0.000 1.035 4 F N -3.172 116.778 119.950 -0.000 0.000 2.686 4 F HA 0.764 5.291 4.527 -0.000 0.000 0.311 4 F C -0.656 175.144 175.800 -0.000 0.000 1.128 4 F CA -0.662 57.338 58.000 -0.000 0.000 0.946 4 F CB 0.871 39.871 39.000 -0.000 0.000 1.336 4 F HN 0.658 nan 8.300 nan 0.000 0.457 5 Q N 0.000 119.888 119.800 0.147 0.000 0.000 5 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 5 Q CA 0.000 nan 55.803 nan 0.000 0.000 5 Q CB 0.000 nan 28.738 nan 0.000 0.000 5 Q HN 0.000 nan 8.270 nan 0.000 0.000