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 3gdv_1_E DATA FIRST_RESID 408 DATA SEQUENCE YQF 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 408 Y HA 0.000 nan 4.550 nan 0.000 0.201 408 Y C 0.000 175.974 175.900 0.124 0.000 1.272 408 Y CA 0.000 58.191 58.100 0.153 0.000 1.940 408 Y CB 0.000 38.619 38.460 0.265 0.000 1.050 409 Q N 2.145 122.153 119.800 0.345 0.000 2.650 409 Q HA 0.474 4.814 4.340 0.000 0.000 0.239 409 Q C -1.676 174.437 176.000 0.188 0.000 0.893 409 Q CA -0.444 55.432 55.803 0.122 0.000 0.755 409 Q CB 1.703 30.476 28.738 0.058 0.000 1.349 409 Q HN 0.475 nan 8.270 nan 0.000 0.461 410 F N 0.000 119.988 119.950 0.063 0.000 2.286 410 F HA 0.000 4.527 4.527 0.000 0.000 0.279 410 F CA 0.000 58.021 58.000 0.035 0.000 1.383 410 F CB 0.000 39.008 39.000 0.013 0.000 1.145 410 F HN 0.000 nan 8.300 nan 0.000 0.574