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_D 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 0.000 175.952 175.900 0.086 0.000 1.272 408 Y CA 0.000 58.176 58.100 0.127 0.000 1.940 408 Y CB 0.000 38.606 38.460 0.243 0.000 1.050 409 R N 1.841 122.514 120.500 0.288 0.000 2.850 409 R HA 0.466 4.809 4.340 0.005 0.000 0.266 409 R C -1.708 174.673 176.300 0.136 0.000 1.782 409 R CA -0.301 55.854 56.100 0.092 0.000 1.310 409 R CB 0.831 31.162 30.300 0.051 0.000 1.337 409 R HN 0.489 nan 8.270 nan 0.000 0.546 410 F N 0.000 119.985 119.950 0.058 0.000 2.286 410 F HA 0.000 4.528 4.527 0.001 0.000 0.279 410 F CA 0.000 58.017 58.000 0.028 0.000 1.383 410 F CB 0.000 39.003 39.000 0.005 0.000 1.145 410 F HN 0.000 nan 8.300 nan 0.000 0.574