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 2xl3_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARTKQ 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 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 R N -0.410 120.090 120.500 -0.000 0.000 2.236 2 R HA -0.049 4.291 4.340 -0.000 0.000 0.208 2 R C 1.438 177.738 176.300 -0.000 0.000 1.036 2 R CA 2.031 58.131 56.100 -0.000 0.000 1.001 2 R CB -0.139 30.162 30.300 -0.000 0.000 0.896 2 R HN 0.894 9.164 8.270 -0.000 0.000 0.464 3 T N -2.412 112.142 114.554 -0.000 0.000 3.044 3 T HA 0.139 4.489 4.350 -0.000 0.000 0.250 3 T C 1.332 176.032 174.700 -0.000 0.000 1.081 3 T CA -0.248 61.852 62.100 -0.000 0.000 1.040 3 T CB 0.304 69.172 68.868 -0.000 0.000 0.962 3 T HN 0.023 8.263 8.240 -0.000 0.000 0.506 4 K N 0.635 121.035 120.400 -0.000 0.000 2.067 4 K HA 0.234 4.554 4.320 -0.000 0.000 0.203 4 K C 1.143 177.743 176.600 -0.000 0.000 1.048 4 K CA 0.700 56.987 56.287 -0.000 0.000 0.954 4 K CB -0.081 32.419 32.500 -0.000 0.000 0.737 4 K HN 0.429 8.679 8.250 -0.000 0.000 0.444 5 Q N 0.000 119.800 119.800 -0.000 0.000 0.000 5 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 5 Q CA 0.000 55.803 55.803 -0.000 0.000 0.000 5 Q CB 0.000 28.738 28.738 -0.000 0.000 0.000 5 Q HN 0.000 8.270 8.270 -0.000 0.000 0.000