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_D DATA FIRST_RESID 1 DATA SEQUENCE ATPFQE 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 0.000 177.607 177.584 0.038 0.000 1.274 1 A CA 0.000 52.059 52.037 0.036 0.000 0.836 1 A CB 0.000 19.025 19.000 0.041 0.000 0.831 2 T N 0.320 114.909 114.554 0.058 0.000 2.900 2 T HA 0.848 5.198 4.350 -0.000 0.000 0.295 2 T C -2.745 172.008 174.700 0.088 0.000 1.044 2 T CA -1.237 60.898 62.100 0.059 0.000 0.995 2 T CB 1.302 70.205 68.868 0.057 0.000 1.072 2 T HN 0.730 nan 8.240 nan 0.000 0.473 3 P HA 0.521 nan 4.420 nan 0.000 0.274 3 P C -1.014 176.352 177.300 0.109 0.000 1.231 3 P CA -0.484 62.623 63.100 0.011 0.000 0.790 3 P CB 0.222 31.899 31.700 -0.038 0.000 0.951 4 F N -1.102 118.848 119.950 -0.000 0.000 2.613 4 F HA 0.481 5.008 4.527 -0.000 0.000 0.314 4 F C 0.692 176.492 175.800 -0.000 0.000 1.075 4 F CA -0.908 57.092 58.000 -0.000 0.000 0.945 4 F CB 1.190 40.190 39.000 -0.000 0.000 1.310 4 F HN 0.007 nan 8.300 nan 0.000 0.467 5 Q N 0.607 120.501 119.800 0.157 0.000 2.392 5 Q HA 0.154 4.494 4.340 -0.000 0.000 0.219 5 Q C 0.060 176.114 176.000 0.091 0.000 0.895 5 Q CA 0.501 56.326 55.803 0.036 0.000 0.929 5 Q CB 0.182 28.947 28.738 0.045 0.000 1.077 5 Q HN 0.818 nan 8.270 nan 0.000 0.532 6 E N 0.000 120.360 120.200 0.267 0.000 2.725 6 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 6 E CA 0.000 56.526 56.400 0.210 0.000 0.976 6 E CB 0.000 29.811 29.700 0.184 0.000 0.812 6 E HN 0.000 nan 8.360 nan 0.000 0.440