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_L 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 0.000 174.869 174.700 0.282 0.000 1.109 2 T CA 0.000 62.211 62.100 0.185 0.000 1.349 2 T CB 0.000 68.959 68.868 0.152 0.000 0.612 3 Y N 4.416 124.818 120.300 0.170 0.000 2.462 3 Y HA 0.827 5.378 4.550 0.000 0.000 0.346 3 Y C -1.772 174.287 175.900 0.264 0.000 0.976 3 Y CA -1.335 56.851 58.100 0.143 0.000 1.044 3 Y CB 1.280 39.771 38.460 0.051 0.000 1.230 3 Y HN 0.771 nan 8.280 nan 0.000 0.455 4 F N 1.226 120.762 119.950 -0.691 0.000 2.686 4 F HA 0.806 5.334 4.527 0.002 0.000 0.311 4 F C -1.424 174.046 175.800 -0.550 0.000 1.128 4 F CA -0.660 57.025 58.000 -0.524 0.000 0.946 4 F CB 1.274 40.186 39.000 -0.147 0.000 1.336 4 F HN 0.595 nan 8.300 nan 0.000 0.457 5 T N -0.422 114.034 114.554 -0.163 0.000 2.916 5 T HA 0.846 5.197 4.350 0.001 0.000 0.292 5 T C -1.317 173.511 174.700 0.213 0.000 1.055 5 T CA -0.568 61.464 62.100 -0.112 0.000 1.009 5 T CB 2.185 70.967 68.868 -0.143 0.000 1.118 5 T HN 1.396 nan 8.240 nan 0.000 0.497 11 K N 0.000 120.156 120.400 -0.407 0.000 2.780 11 K HA 0.000 4.321 4.320 0.001 0.000 0.191 11 K CA 0.000 56.008 56.287 -0.466 0.000 0.838 11 K CB 0.000 32.270 32.500 -0.383 0.000 1.064 11 K HN 0.000 nan 8.250 nan 0.000 0.543