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 1f9e_1_T DATA FIRST_RESID 4401 DATA SEQUENCE DEVD 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 4401 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 4401 D C 0.000 176.300 176.300 -0.000 0.000 2.045 4401 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 4401 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 4402 E N 1.090 121.290 120.200 -0.000 0.000 2.321 4402 E HA 0.476 4.826 4.350 -0.000 0.000 0.278 4402 E C -0.785 175.815 176.600 -0.000 0.000 0.902 4402 E CA -1.359 55.041 56.400 -0.000 0.000 0.758 4402 E CB 2.686 32.386 29.700 -0.000 0.000 1.213 4402 E HN 0.453 8.813 8.360 -0.000 0.000 0.426 4403 V N 0.537 120.451 119.914 -0.000 0.000 2.432 4403 V HA 0.461 4.581 4.120 -0.000 0.000 0.275 4403 V C -0.091 176.003 176.094 -0.000 0.000 1.043 4403 V CA -0.467 61.833 62.300 -0.000 0.000 0.925 4403 V CB 1.275 33.098 31.823 -0.000 0.000 0.985 4403 V HN 0.555 8.745 8.190 -0.000 0.000 0.466 4404 D N 0.000 120.400 120.400 -0.000 0.000 6.856 4404 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 4404 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 4404 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 4404 D HN 0.000 8.370 8.370 -0.000 0.000 0.683