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_P 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 0.000 177.627 177.584 0.072 0.000 1.274 2 A CA 0.000 52.064 52.037 0.046 0.000 0.836 2 A CB 0.000 19.024 19.000 0.040 0.000 0.831 3 E N 1.064 121.310 120.200 0.077 0.000 2.313 3 E HA 0.420 4.770 4.350 0.001 0.000 0.272 3 E C -0.721 175.975 176.600 0.159 0.000 1.038 3 E CA -0.513 55.962 56.400 0.125 0.000 0.863 3 E CB 1.353 31.120 29.700 0.111 0.000 1.060 3 E HN 0.548 nan 8.360 nan 0.000 0.402 4 F N 2.474 122.460 119.950 0.060 0.000 2.518 4 F HA 0.038 4.565 4.527 -0.000 0.000 0.359 4 F C 0.796 176.581 175.800 -0.024 0.000 1.118 4 F CA -0.046 57.950 58.000 -0.006 0.000 1.287 4 F CB 0.515 39.500 39.000 -0.024 0.000 1.132 4 F HN 0.282 nan 8.300 nan 0.000 0.587 5 R N 5.171 125.266 120.500 -0.675 0.000 2.347 5 R HA 0.082 4.423 4.340 0.001 0.000 0.304 5 R C -0.200 175.780 176.300 -0.533 0.000 1.072 5 R CA -0.010 55.809 56.100 -0.468 0.000 0.980 5 R CB 0.100 30.132 30.300 -0.446 0.000 0.986 5 R HN 0.821 nan 8.270 nan 0.000 0.448 6 H N 2.032 121.049 119.070 -0.088 0.000 3.058 6 H HA 0.254 4.811 4.556 0.001 0.000 0.266 6 H C -0.546 174.775 175.328 -0.011 0.000 1.135 6 H CA -0.189 55.860 56.048 0.002 0.000 1.174 6 H CB 1.118 30.926 29.762 0.076 0.000 1.581 6 H HN 0.623 nan 8.280 nan 0.000 0.553 7 D N 0.000 120.429 120.400 0.048 0.000 6.856 7 D HA 0.000 4.640 4.640 0.001 0.000 0.175 7 D CA 0.000 54.012 54.000 0.020 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