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_B 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 61.941 62.100 -0.264 0.000 1.349 2 T CB 0.000 68.812 68.868 -0.093 0.000 0.612 3 Y N 2.432 122.845 120.300 0.188 0.000 2.512 3 Y HA 0.841 5.393 4.550 0.003 0.000 0.348 3 Y C -0.435 175.636 175.900 0.285 0.000 0.990 3 Y CA -1.269 56.933 58.100 0.170 0.000 1.033 3 Y CB 1.795 40.285 38.460 0.050 0.000 1.259 3 Y HN 0.767 nan 8.280 nan 0.000 0.461 4 F N -1.438 118.638 119.950 0.210 0.000 2.713 4 F HA 0.833 5.362 4.527 0.003 0.000 0.311 4 F C -1.026 174.877 175.800 0.172 0.000 1.141 4 F CA -1.169 56.927 58.000 0.160 0.000 0.939 4 F CB 1.261 40.340 39.000 0.130 0.000 1.325 4 F HN 0.412 nan 8.300 nan 0.000 0.453 5 T N -0.443 114.264 114.554 0.256 0.000 2.924 5 T HA 0.856 5.210 4.350 0.006 0.000 0.291 5 T C -1.296 173.614 174.700 0.350 0.000 1.045 5 T CA -0.553 61.632 62.100 0.141 0.000 1.015 5 T CB 2.243 71.123 68.868 0.020 0.000 1.103 5 T HN 1.421 nan 8.240 nan 0.000 0.496 11 K N 0.000 120.219 120.400 -0.302 0.000 2.780 11 K HA 0.000 4.324 4.320 0.006 0.000 0.191 11 K CA 0.000 56.119 56.287 -0.280 0.000 0.838 11 K CB 0.000 32.374 32.500 -0.210 0.000 1.064 11 K HN 0.000 nan 8.250 nan 0.000 0.543