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 3ifo_1_Q DATA FIRST_RESID 2 DATA SEQUENCE AEFRHD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.630 177.584 0.077 0.000 1.274 2 A CA 0.000 52.067 52.037 0.050 0.000 0.836 2 A CB 0.000 19.024 19.000 0.040 0.000 0.831 3 E N -0.406 119.843 120.200 0.082 0.000 2.313 3 E HA 0.441 4.785 4.350 -0.010 0.000 0.272 3 E C -0.942 175.761 176.600 0.171 0.000 1.038 3 E CA -0.737 55.740 56.400 0.129 0.000 0.863 3 E CB 1.084 30.850 29.700 0.109 0.000 1.060 3 E HN 0.317 nan 8.360 nan 0.000 0.402 4 F N 2.577 122.568 119.950 0.067 0.000 2.484 4 F HA 0.076 4.604 4.527 0.003 0.000 0.360 4 F C 0.703 176.506 175.800 0.005 0.000 1.101 4 F CA -0.260 57.749 58.000 0.014 0.000 1.251 4 F CB 0.540 39.542 39.000 0.004 0.000 1.132 4 F HN 0.286 nan 8.300 nan 0.000 0.570 5 R N 5.352 125.486 120.500 -0.610 0.000 2.370 5 R HA 0.057 4.391 4.340 -0.010 0.000 0.309 5 R C -0.260 175.737 176.300 -0.506 0.000 1.059 5 R CA 0.079 55.920 56.100 -0.433 0.000 0.981 5 R CB 0.018 30.072 30.300 -0.409 0.000 0.972 5 R HN 0.815 nan 8.270 nan 0.000 0.437 6 H N 2.433 121.440 119.070 -0.106 0.000 2.923 6 H HA 0.262 4.810 4.556 -0.013 0.000 0.268 6 H C -0.617 174.697 175.328 -0.023 0.000 1.148 6 H CA -0.194 55.842 56.048 -0.019 0.000 1.146 6 H CB 0.997 30.796 29.762 0.061 0.000 1.607 6 H HN 0.641 nan 8.280 nan 0.000 0.566 7 D N 0.000 120.421 120.400 0.035 0.000 6.856 7 D HA 0.000 4.634 4.640 -0.010 0.000 0.175 7 D CA 0.000 54.011 54.000 0.019 0.000 0.868 7 D CB 0.000 40.816 40.800 0.027 0.000 0.688 7 D HN 0.000 nan 8.370 nan 0.000 0.683