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 3ftr_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSTNVG 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 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1 S C 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 S N 0.008 115.708 115.700 -0.000 0.000 2.536 2 S HA 0.811 5.281 4.470 -0.000 0.000 0.271 2 S C -1.208 173.392 174.600 -0.000 0.000 1.134 2 S CA -0.670 57.530 58.200 -0.000 0.000 0.897 2 S CB 1.808 65.008 63.200 -0.000 0.000 1.094 2 S HN 0.996 9.306 8.310 -0.000 0.000 0.473 3 T N 3.521 118.075 114.554 -0.000 0.000 2.840 3 T HA 0.569 4.919 4.350 -0.000 0.000 0.287 3 T C -1.173 173.527 174.700 -0.000 0.000 0.991 3 T CA -0.762 61.338 62.100 -0.000 0.000 0.964 3 T CB 0.811 69.679 68.868 -0.000 0.000 0.954 3 T HN 0.653 8.893 8.240 -0.000 0.000 0.438 4 N N 2.251 120.951 118.700 -0.000 0.000 2.399 4 N HA 0.509 5.249 4.740 -0.000 0.000 0.280 4 N C -1.170 174.340 175.510 -0.000 0.000 1.008 4 N CA -0.424 52.626 53.050 -0.000 0.000 0.894 4 N CB 2.303 40.790 38.487 -0.000 0.000 1.273 4 N HN 0.293 8.673 8.380 -0.000 0.000 0.486 5 V N 1.139 121.053 119.914 -0.000 0.000 2.378 5 V HA 0.541 4.661 4.120 -0.000 0.000 0.288 5 V C 1.139 177.233 176.094 -0.000 0.000 1.016 5 V CA -0.856 61.444 62.300 -0.000 0.000 0.840 5 V CB 1.334 33.157 31.823 -0.000 0.000 0.994 5 V HN 0.709 8.899 8.190 -0.000 0.000 0.431 6 G N 0.000 108.800 108.800 -0.000 0.000 5.446 6 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 6 G HN 0.000 8.290 8.290 -0.000 0.000 0.925