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 3fqn_1_C DATA FIRST_RESID 1 DATA SEQUENCE YLDSXXHSGA 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 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.897 175.900 -0.005 0.000 1.272 1 Y CA 0.000 58.098 58.100 -0.004 0.000 1.940 1 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 2 L N 5.532 126.623 121.223 -0.219 0.000 2.467 2 L HA 0.167 4.507 4.340 0.000 0.000 0.270 2 L C 0.525 177.308 176.870 -0.145 0.000 1.205 2 L CA -0.020 54.731 54.840 -0.147 0.000 0.828 2 L CB 0.319 42.284 42.059 -0.156 0.000 1.101 2 L HN 0.726 nan 8.230 nan 0.000 0.479 3 D N 0.578 120.947 120.400 -0.052 0.000 2.440 3 D HA 0.071 4.711 4.640 0.000 0.000 0.269 3 D C 0.357 176.608 176.300 -0.082 0.000 1.249 3 D CA -0.538 53.441 54.000 -0.034 0.000 1.055 3 D CB 0.410 41.209 40.800 -0.002 0.000 1.104 3 D HN 0.398 nan 8.370 nan 0.000 0.561 8 S N 1.348 117.108 115.700 0.100 0.000 2.544 8 S HA 0.364 4.834 4.470 0.000 0.000 0.290 8 S C 0.917 175.522 174.600 0.009 0.000 1.276 8 S CA 0.364 58.587 58.200 0.038 0.000 1.075 8 S CB 0.062 63.283 63.200 0.036 0.000 0.849 8 S HN 0.557 nan 8.310 nan 0.000 0.494 9 G N 3.241 112.033 108.800 -0.014 0.000 2.569 9 G HA2 0.529 4.489 3.960 0.000 0.000 0.249 9 G HA3 0.529 4.489 3.960 0.000 0.000 0.249 9 G C 0.406 175.301 174.900 -0.008 0.000 1.216 9 G CA -0.207 44.881 45.100 -0.020 0.000 0.845 9 G HN 1.115 nan 8.290 nan 0.000 0.568 10 A N 0.000 122.815 122.820 -0.009 0.000 2.254 10 A HA 0.000 4.320 4.320 0.000 0.000 0.244 10 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 10 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 10 A HN 0.000 nan 8.150 nan 0.000 0.486