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 3fva_1_A DATA FIRST_RESID 1 DATA SEQUENCE NNQNTF 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.504 175.510 -0.009 0.000 1.280 1 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 1 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 2 N N 1.674 120.368 118.700 -0.010 0.000 2.346 2 N HA 0.406 5.144 4.740 -0.003 0.000 0.289 2 N C -1.073 174.427 175.510 -0.018 0.000 1.027 2 N CA -0.379 52.662 53.050 -0.015 0.000 0.864 2 N CB 2.252 40.731 38.487 -0.012 0.000 1.370 2 N HN 0.394 nan 8.380 nan 0.000 0.481 3 Q N 1.211 120.994 119.800 -0.027 0.000 2.304 3 Q HA 0.421 4.760 4.340 -0.003 0.000 0.270 3 Q C -1.218 174.748 176.000 -0.058 0.000 1.035 3 Q CA -0.719 55.065 55.803 -0.033 0.000 0.781 3 Q CB 2.416 31.137 28.738 -0.028 0.000 1.261 3 Q HN 0.481 nan 8.270 nan 0.000 0.444 4 N N 0.830 119.487 118.700 -0.071 0.000 2.258 4 N HA 0.515 5.254 4.740 -0.003 0.000 0.299 4 N C -1.768 173.654 175.510 -0.147 0.000 1.047 4 N CA -0.184 52.779 53.050 -0.144 0.000 0.814 4 N CB 2.227 40.604 38.487 -0.184 0.000 1.413 4 N HN 0.440 nan 8.380 nan 0.000 0.478 5 T N 2.270 116.700 114.554 -0.207 0.000 2.886 5 T HA 0.536 4.884 4.350 -0.003 0.000 0.292 5 T C -0.956 173.586 174.700 -0.262 0.000 1.012 5 T CA -0.424 61.591 62.100 -0.142 0.000 0.982 5 T CB 0.165 69.007 68.868 -0.044 0.000 1.018 5 T HN 0.273 nan 8.240 nan 0.000 0.451 6 F N 0.000 119.950 119.950 -0.000 0.000 2.286 6 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 6 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 6 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 6 F HN 0.000 nan 8.300 nan 0.000 0.574