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 3brh_1_D DATA FIRST_RESID 391 DATA SEQUENCE DNEY 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 391 D HA 0.000 nan 4.640 nan 0.000 0.175 391 D C 0.000 176.285 176.300 -0.025 0.000 2.045 391 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 391 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 392 N N 0.626 119.301 118.700 -0.041 0.000 2.307 392 N HA 0.370 5.110 4.740 0.000 0.000 0.278 392 N C -0.277 175.203 175.510 -0.050 0.000 1.313 392 N CA -0.058 52.961 53.050 -0.051 0.000 0.938 392 N CB 0.491 38.934 38.487 -0.072 0.000 1.057 392 N HN 0.241 nan 8.380 nan 0.000 0.479 393 E N -0.810 119.348 120.200 -0.070 0.000 2.291 393 E HA 0.194 4.544 4.350 0.000 0.000 0.276 393 E C -1.619 174.954 176.600 -0.045 0.000 0.896 393 E CA -0.579 55.806 56.400 -0.025 0.000 0.774 393 E CB 0.545 30.244 29.700 -0.001 0.000 1.227 393 E HN 0.340 nan 8.360 nan 0.000 0.413 394 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 394 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 394 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 394 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 394 Y HN 0.000 nan 8.280 nan 0.000 0.758