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_D 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 0.000 174.414 174.700 -0.477 0.000 1.109 2 T CA 0.000 61.943 62.100 -0.261 0.000 1.349 2 T CB 0.000 68.803 68.868 -0.108 0.000 0.612 3 Y N 2.502 122.921 120.300 0.198 0.000 2.512 3 Y HA 0.831 5.382 4.550 0.003 0.000 0.348 3 Y C -0.402 175.677 175.900 0.298 0.000 0.990 3 Y CA -1.218 56.998 58.100 0.193 0.000 1.033 3 Y CB 1.797 40.298 38.460 0.068 0.000 1.259 3 Y HN 0.770 nan 8.280 nan 0.000 0.461 4 F N -1.222 118.848 119.950 0.202 0.000 2.693 4 F HA 0.828 5.356 4.527 0.002 0.000 0.309 4 F C -1.083 174.816 175.800 0.166 0.000 1.129 4 F CA -1.139 56.953 58.000 0.153 0.000 0.948 4 F CB 1.303 40.376 39.000 0.122 0.000 1.315 4 F HN 0.405 nan 8.300 nan 0.000 0.447 5 T N -0.315 114.369 114.554 0.218 0.000 2.916 5 T HA 0.852 5.205 4.350 0.004 0.000 0.292 5 T C -1.340 173.547 174.700 0.311 0.000 1.055 5 T CA -0.541 61.615 62.100 0.094 0.000 1.009 5 T CB 2.226 71.088 68.868 -0.009 0.000 1.118 5 T HN 1.433 nan 8.240 nan 0.000 0.497 11 K N 0.000 120.197 120.400 -0.338 0.000 2.780 11 K HA 0.000 4.322 4.320 0.004 0.000 0.191 11 K CA 0.000 56.094 56.287 -0.321 0.000 0.838 11 K CB 0.000 32.358 32.500 -0.236 0.000 1.064 11 K HN 0.000 nan 8.250 nan 0.000 0.543