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 3l81_1_B DATA FIRST_RESID 686 DATA SEQUENCE TYKFFEQ 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 686 T HA 0.000 nan 4.350 nan 0.000 0.228 686 T C 0.000 174.441 174.700 -0.431 0.000 1.109 686 T CA 0.000 61.875 62.100 -0.375 0.000 1.349 686 T CB 0.000 68.427 68.868 -0.734 0.000 0.612 687 Y N 1.868 122.166 120.300 -0.004 0.000 2.446 687 Y HA 0.726 5.274 4.550 -0.002 0.000 0.338 687 Y C 0.163 175.909 175.900 -0.256 0.000 1.055 687 Y CA -1.502 56.489 58.100 -0.181 0.000 1.101 687 Y CB 1.194 39.448 38.460 -0.342 0.000 1.221 687 Y HN -0.061 nan 8.280 nan 0.000 0.460 688 K N 2.169 122.478 120.400 -0.152 0.000 2.172 688 K HA 0.552 4.871 4.320 -0.002 0.000 0.276 688 K C -1.801 174.578 176.600 -0.368 0.000 1.013 688 K CA -0.179 56.042 56.287 -0.109 0.000 0.913 688 K CB 0.498 32.995 32.500 -0.004 0.000 1.055 688 K HN 0.536 nan 8.250 nan 0.000 0.461 689 F N 3.870 123.853 119.950 0.055 0.000 2.561 689 F HA 0.513 5.039 4.527 -0.002 0.000 0.321 689 F C -0.340 175.481 175.800 0.034 0.000 1.065 689 F CA -0.801 57.164 58.000 -0.059 0.000 0.934 689 F CB 1.252 40.195 39.000 -0.095 0.000 1.215 689 F HN 0.431 nan 8.300 nan 0.000 0.471 690 F N -1.285 118.789 119.950 0.207 0.000 2.620 690 F HA 0.649 5.176 4.527 0.000 0.000 0.320 690 F C 0.444 176.310 175.800 0.109 0.000 1.069 690 F CA -0.978 57.094 58.000 0.120 0.000 0.953 690 F CB 0.945 39.985 39.000 0.066 0.000 1.322 690 F HN 0.307 nan 8.300 nan 0.000 0.479 691 E N 0.022 120.410 120.200 0.312 0.000 2.364 691 E HA 0.054 4.403 4.350 -0.002 0.000 0.196 691 E C -0.180 176.571 176.600 0.251 0.000 0.990 691 E CA 0.537 57.051 56.400 0.190 0.000 0.886 691 E CB 0.276 30.047 29.700 0.117 0.000 0.866 691 E HN 0.856 nan 8.360 nan 0.000 0.493 692 Q N 0.000 120.018 119.800 0.364 0.000 2.315 692 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 692 Q CA 0.000 55.955 55.803 0.254 0.000 1.022 692 Q CB 0.000 28.806 28.738 0.114 0.000 1.108 692 Q HN 0.000 nan 8.270 nan 0.000 0.481