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_D 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 0.000 175.988 175.900 0.147 0.000 1.272 408 Y CA 0.000 58.194 58.100 0.156 0.000 1.940 408 Y CB 0.000 38.614 38.460 0.256 0.000 1.050 409 Q N 2.979 122.983 119.800 0.340 0.000 2.786 409 Q HA 0.492 4.834 4.340 0.003 0.000 0.240 409 Q C -1.524 174.601 176.000 0.208 0.000 0.928 409 Q CA -0.491 55.405 55.803 0.154 0.000 0.721 409 Q CB 1.596 30.381 28.738 0.077 0.000 1.318 409 Q HN 0.487 nan 8.270 nan 0.000 0.474 410 F N 0.000 119.986 119.950 0.060 0.000 2.286 410 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 410 F CA 0.000 58.019 58.000 0.032 0.000 1.383 410 F CB 0.000 39.007 39.000 0.012 0.000 1.145 410 F HN 0.000 nan 8.300 nan 0.000 0.574