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 1ihj_1_C DATA FIRST_RESID 3 DATA SEQUENCE TEFCA 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.637 174.700 -0.105 0.000 1.109 3 T CA 0.000 62.072 62.100 -0.046 0.000 1.349 3 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 4 E N 3.271 123.363 120.200 -0.180 0.000 2.047 4 E HA 0.084 4.435 4.350 0.000 0.000 0.191 4 E C -0.336 175.897 176.600 -0.613 0.000 0.987 4 E CA 1.166 57.289 56.400 -0.461 0.000 0.799 4 E CB 0.158 29.452 29.700 -0.676 0.000 0.752 4 E HN 0.644 nan 8.360 nan 0.000 0.449 5 F N 0.622 120.572 119.950 -0.000 0.000 2.359 5 F HA 0.343 4.870 4.527 -0.000 0.000 0.370 5 F C -0.721 175.079 175.800 -0.000 0.000 1.077 5 F CA -1.068 56.932 58.000 -0.000 0.000 1.136 5 F CB 0.926 39.926 39.000 -0.000 0.000 1.387 5 F HN -0.047 nan 8.300 nan 0.000 0.468 6 C N 1.686 121.054 119.300 0.113 0.000 2.707 6 C HA 1.007 5.467 4.460 0.000 0.000 0.313 6 C C 0.160 175.186 174.990 0.060 0.000 1.209 6 C CA -0.750 58.313 59.018 0.075 0.000 1.635 6 C CB 1.095 28.856 27.740 0.035 0.000 2.206 6 C HN 0.931 nan 8.230 nan 0.000 0.485 7 A N 0.000 122.849 122.820 0.048 0.000 0.000 7 A HA 0.000 4.320 4.320 0.000 0.000 0.000 7 A CA 0.000 52.059 52.037 0.036 0.000 0.000 7 A CB 0.000 19.024 19.000 0.041 0.000 0.000 7 A HN 0.000 nan 8.150 nan 0.000 0.000