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 3ni3_1_F DATA FIRST_RESID 2 DATA SEQUENCE TYFTYXSXXK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.392 174.700 -0.513 0.000 1.109 2 T CA 0.000 61.950 62.100 -0.251 0.000 1.349 2 T CB 0.000 68.796 68.868 -0.119 0.000 0.612 3 Y N 2.273 122.687 120.300 0.190 0.000 2.512 3 Y HA 0.838 5.391 4.550 0.004 0.000 0.348 3 Y C -0.360 175.728 175.900 0.313 0.000 0.990 3 Y CA -1.362 56.862 58.100 0.207 0.000 1.033 3 Y CB 1.750 40.257 38.460 0.079 0.000 1.259 3 Y HN 0.794 nan 8.280 nan 0.000 0.461 4 F N -1.228 118.842 119.950 0.200 0.000 2.693 4 F HA 0.843 5.373 4.527 0.005 0.000 0.309 4 F C -1.035 174.866 175.800 0.169 0.000 1.129 4 F CA -1.078 57.014 58.000 0.154 0.000 0.948 4 F CB 1.689 40.764 39.000 0.124 0.000 1.315 4 F HN 0.432 nan 8.300 nan 0.000 0.447 5 T N -0.215 114.445 114.554 0.176 0.000 2.907 5 T HA 0.829 5.183 4.350 0.008 0.000 0.292 5 T C -1.327 173.525 174.700 0.253 0.000 1.043 5 T CA -0.564 61.558 62.100 0.036 0.000 1.003 5 T CB 2.120 70.971 68.868 -0.028 0.000 1.084 5 T HN 1.348 nan 8.240 nan 0.000 0.483 11 K N 0.000 120.141 120.400 -0.432 0.000 2.780 11 K HA 0.000 4.325 4.320 0.008 0.000 0.191 11 K CA 0.000 56.053 56.287 -0.391 0.000 0.838 11 K CB 0.000 32.339 32.500 -0.269 0.000 1.064 11 K HN 0.000 nan 8.250 nan 0.000 0.543