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 1jn5_1_C DATA FIRST_RESID 3 DATA SEQUENCE PGFGQG 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.333 177.300 0.055 0.000 1.155 3 P CA 0.000 63.122 63.100 0.037 0.000 0.800 3 P CB 0.000 31.723 31.700 0.039 0.000 0.726 4 G N 0.373 109.204 108.800 0.052 0.000 2.371 4 G HA2 0.500 4.460 3.960 0.000 0.000 0.326 4 G HA3 0.500 4.460 3.960 0.000 0.000 0.326 4 G C -0.800 174.165 174.900 0.109 0.000 1.127 4 G CA -0.656 44.489 45.100 0.075 0.000 0.885 4 G HN 0.291 nan 8.290 nan 0.000 0.477 5 F N 2.296 122.246 119.950 -0.000 0.000 2.533 5 F HA 0.431 4.958 4.527 -0.000 0.000 0.378 5 F C 1.320 177.120 175.800 -0.000 0.000 1.070 5 F CA 1.140 59.140 58.000 -0.000 0.000 1.172 5 F CB 0.623 39.623 39.000 -0.000 0.000 1.085 5 F HN 0.910 nan 8.300 nan 0.000 0.552 6 G N 4.351 112.853 108.800 -0.495 0.000 2.397 6 G HA2 -0.252 3.708 3.960 0.000 0.000 0.211 6 G HA3 -0.252 3.708 3.960 0.000 0.000 0.211 6 G C 0.100 174.886 174.900 -0.190 0.000 1.077 6 G CA -0.184 44.673 45.100 -0.405 0.000 0.649 6 G HN 0.598 nan 8.290 nan 0.000 0.511 7 Q N 1.424 121.160 119.800 -0.106 0.000 2.286 7 Q HA 0.518 4.858 4.340 0.000 0.000 0.265 7 Q C 0.536 176.506 176.000 -0.049 0.000 1.080 7 Q CA 0.774 56.541 55.803 -0.061 0.000 0.906 7 Q CB 1.080 29.801 28.738 -0.029 0.000 1.227 7 Q HN 1.209 nan 8.270 nan 0.000 0.409 8 G N 0.000 108.771 108.800 -0.048 0.000 5.446 8 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 8 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 8 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 8 G HN 0.000 nan 8.290 nan 0.000 0.925