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 1eeo_1_B DATA FIRST_RESID 1 DATA SEQUENCE LEFXMDYE 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.822 176.870 -0.080 0.000 1.165 1 L CA 0.000 54.802 54.840 -0.063 0.000 0.813 1 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 2 E N 1.151 121.203 120.200 -0.248 0.000 2.175 2 E HA 0.814 5.163 4.350 -0.002 0.000 0.278 2 E C -1.479 174.903 176.600 -0.363 0.000 0.969 2 E CA -0.058 56.256 56.400 -0.143 0.000 0.796 2 E CB 0.983 30.636 29.700 -0.080 0.000 1.104 2 E HN 0.278 nan 8.360 nan 0.000 0.395 6 D N -0.007 120.241 120.400 -0.252 0.000 2.232 6 D HA 0.452 5.091 4.640 -0.002 0.000 0.242 6 D C -1.004 175.047 176.300 -0.415 0.000 1.093 6 D CA 0.176 54.068 54.000 -0.181 0.000 0.845 6 D CB 0.732 41.472 40.800 -0.100 0.000 1.124 6 D HN 0.476 nan 8.370 nan 0.000 0.467 7 Y N 1.356 121.621 120.300 -0.059 0.000 2.612 7 Y HA 0.298 4.846 4.550 -0.003 0.000 0.250 7 Y C 0.749 176.609 175.900 -0.067 0.000 1.175 7 Y CA -0.516 57.536 58.100 -0.080 0.000 1.205 7 Y CB 0.334 38.703 38.460 -0.151 0.000 1.201 7 Y HN 0.314 nan 8.280 nan 0.000 0.532 8 E N 0.000 120.227 120.200 0.045 0.000 2.725 8 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 8 E CA 0.000 56.413 56.400 0.022 0.000 0.976 8 E CB 0.000 29.710 29.700 0.017 0.000 0.812 8 E HN 0.000 nan 8.360 nan 0.000 0.440