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 1x27_1_I DATA FIRST_RESID 761 DATA SEQUENCE DXDYV 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 761 D HA 0.000 nan 4.640 nan 0.000 0.175 761 D C 0.000 176.324 176.300 0.041 0.000 2.045 761 D CA 0.000 54.023 54.000 0.039 0.000 0.868 761 D CB 0.000 40.830 40.800 0.049 0.000 0.688 764 Y N -0.254 120.046 120.300 -0.000 0.000 2.602 764 Y HA 0.563 5.113 4.550 -0.000 0.000 0.330 764 Y C 0.861 176.761 175.900 -0.000 0.000 1.114 764 Y CA -1.115 56.986 58.100 -0.000 0.000 1.182 764 Y CB 0.837 39.297 38.460 -0.000 0.000 1.305 764 Y HN 0.301 nan 8.280 nan 0.000 0.502 765 V N 0.000 120.001 119.914 0.146 0.000 0.000 765 V HA 0.000 4.120 4.120 0.000 0.000 0.000 765 V CA 0.000 62.347 62.300 0.079 0.000 0.000 765 V CB 0.000 31.859 31.823 0.060 0.000 0.000 765 V HN 0.000 nan 8.190 nan 0.000 0.000