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_Q DATA FIRST_RESID 4101 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 4101 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 4101 D C 0.000 176.300 176.300 -0.000 0.000 2.045 4101 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 4101 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 4102 E N 0.923 121.123 120.200 -0.000 0.000 2.343 4102 E HA 0.498 4.848 4.350 -0.000 0.000 0.278 4102 E C -0.407 176.193 176.600 -0.000 0.000 0.910 4102 E CA -1.393 55.007 56.400 -0.000 0.000 0.757 4102 E CB 2.815 32.515 29.700 -0.000 0.000 1.218 4102 E HN 0.419 8.779 8.360 -0.000 0.000 0.435 4103 V N -0.670 119.244 119.914 -0.000 0.000 2.644 4103 V HA 0.488 4.608 4.120 -0.000 0.000 0.295 4103 V C -0.122 175.972 176.094 -0.000 0.000 1.053 4103 V CA -0.473 61.827 62.300 -0.000 0.000 0.987 4103 V CB 1.475 33.298 31.823 -0.000 0.000 1.006 4103 V HN 0.543 8.733 8.190 -0.000 0.000 0.472 4104 D N 0.000 120.400 120.400 -0.000 0.000 6.856 4104 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 4104 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 4104 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 4104 D HN 0.000 8.370 8.370 -0.000 0.000 0.683