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 1f8h_1_B DATA FIRST_RESID 107 DATA SEQUENCE STNPFR 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 107 S HA 0.000 4.481 4.470 0.018 0.000 0.327 107 S C 0.000 174.613 174.600 0.022 0.000 1.055 107 S CA 0.000 58.210 58.200 0.016 0.000 1.107 107 S CB 0.000 63.207 63.200 0.011 0.000 0.593 108 T N 0.454 115.028 114.554 0.032 0.000 2.669 108 T HA 0.014 4.386 4.350 0.037 0.000 0.302 108 T C -1.910 172.839 174.700 0.081 0.000 1.659 108 T CA -0.190 61.938 62.100 0.047 0.000 0.979 108 T CB 0.717 69.613 68.868 0.048 0.000 1.895 108 T HN 0.077 8.338 8.240 0.034 0.000 0.466 109 N N 2.021 120.801 118.700 0.135 0.000 2.527 109 N HA -0.110 4.896 4.740 0.444 0.000 0.293 109 N C -1.502 174.138 175.510 0.218 0.000 1.283 109 N CA -0.031 53.190 53.050 0.285 0.000 0.702 109 N CB 0.478 39.093 38.487 0.214 0.000 0.937 109 N HN -0.043 8.410 8.380 0.123 0.000 0.536 110 P HA 0.229 4.581 4.420 -0.113 0.000 0.258 110 P C -1.292 175.755 177.300 -0.421 0.000 1.319 110 P CA 0.450 63.401 63.100 -0.248 0.000 0.785 110 P CB 0.108 31.584 31.700 -0.373 0.000 1.252 111 F N -2.782 117.168 119.950 -0.000 0.000 2.289 111 F HA 0.146 4.673 4.527 -0.000 0.000 0.280 111 F C 1.067 176.867 175.800 -0.000 0.000 1.045 111 F CA 0.276 58.276 58.000 -0.000 0.000 1.236 111 F CB 0.021 39.021 39.000 -0.000 0.000 1.116 111 F HN -0.293 8.179 8.300 0.485 0.119 0.550 112 R N 0.000 120.644 120.500 0.239 0.000 2.786 112 R HA 0.000 4.402 4.340 0.103 0.000 0.208 112 R CA 0.000 56.171 56.100 0.118 0.000 0.921 112 R CB 0.000 30.359 30.300 0.098 0.000 0.687 112 R HN 0.000 8.617 8.270 0.326 -0.152 0.535