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 3gdu_1_E DATA FIRST_RESID 408 DATA SEQUENCE YRF 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 0.000 175.980 175.900 0.133 0.000 1.272 408 Y CA 0.000 58.188 58.100 0.146 0.000 1.940 408 Y CB 0.000 38.603 38.460 0.238 0.000 1.050 409 R N 1.709 122.427 120.500 0.363 0.000 2.985 409 R HA 0.421 4.761 4.340 0.000 0.000 0.259 409 R C -1.780 174.637 176.300 0.196 0.000 1.815 409 R CA -0.276 55.917 56.100 0.155 0.000 1.278 409 R CB 0.736 31.084 30.300 0.080 0.000 1.403 409 R HN 0.466 nan 8.270 nan 0.000 0.534 410 F N 0.000 119.986 119.950 0.061 0.000 2.286 410 F HA 0.000 4.527 4.527 0.000 0.000 0.279 410 F CA 0.000 58.018 58.000 0.031 0.000 1.383 410 F CB 0.000 39.004 39.000 0.007 0.000 1.145 410 F HN 0.000 nan 8.300 nan 0.000 0.574