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 1ai1_1_P DATA FIRST_RESID 315 DATA SEQUENCE HIXXGPGRXF YT 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 315 H HA 0.000 nan 4.556 nan 0.000 0.296 315 H C 0.000 175.233 175.328 -0.158 0.000 0.993 315 H CA 0.000 55.943 56.048 -0.176 0.000 1.023 315 H CB 0.000 29.568 29.762 -0.324 0.000 1.292 320 P HA 0.368 nan 4.420 nan 0.000 0.274 320 P C 0.996 178.319 177.300 0.037 0.000 1.256 320 P CA 1.258 64.364 63.100 0.011 0.000 0.795 320 P CB 0.967 32.688 31.700 0.036 0.000 1.038 321 G N 0.122 108.976 108.800 0.090 0.000 2.200 321 G HA2 -0.314 3.646 3.960 0.000 0.000 0.268 321 G HA3 -0.314 3.646 3.960 0.000 0.000 0.268 321 G C 0.572 175.521 174.900 0.082 0.000 0.986 321 G CA 0.764 46.006 45.100 0.237 0.000 0.677 321 G HN 0.964 nan 8.290 nan 0.000 0.532 325 Y N 2.944 123.338 120.300 0.155 0.000 2.348 325 Y HA -0.003 4.547 4.550 0.000 0.000 0.285 325 Y C 0.670 176.593 175.900 0.038 0.000 1.173 325 Y CA 1.631 59.775 58.100 0.074 0.000 1.263 325 Y CB -0.249 38.205 38.460 -0.010 0.000 0.974 325 Y HN 0.185 nan 8.280 nan 0.000 0.547 326 T N 0.000 114.556 114.554 0.004 0.000 3.816 326 T HA 0.000 4.350 4.350 0.000 0.000 0.228 326 T CA 0.000 62.037 62.100 -0.105 0.000 1.349 326 T CB 0.000 68.819 68.868 -0.082 0.000 0.612 326 T HN 0.000 nan 8.240 nan 0.000 0.658