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 1cvu_1_F DATA FIRST_RESID 2595 DATA SEQUENCE TKTATINAS 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 2595 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 2595 T C 0.000 174.700 174.700 -0.000 0.000 1.109 2595 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 2595 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 2596 K N 2.338 122.739 120.400 -0.000 0.000 2.089 2596 K HA -0.078 4.242 4.320 -0.000 0.000 0.210 2596 K C 1.895 178.495 176.600 -0.000 0.000 1.048 2596 K CA 2.482 58.769 56.287 -0.000 0.000 0.926 2596 K CB -1.564 30.936 32.500 -0.000 0.000 0.714 2596 K HN 0.402 8.652 8.250 -0.000 0.000 0.448 2597 T N 0.646 115.200 114.554 -0.000 0.000 2.777 2597 T HA -0.023 4.327 4.350 -0.000 0.000 0.266 2597 T C 2.053 176.753 174.700 -0.000 0.000 1.040 2597 T CA 1.406 63.506 62.100 -0.000 0.000 1.141 2597 T CB -0.526 68.342 68.868 -0.000 0.000 0.868 2597 T HN 0.425 8.665 8.240 -0.000 0.000 0.444 2598 A N 1.415 124.235 122.820 -0.000 0.000 1.908 2598 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 2598 A C 2.548 180.132 177.584 -0.000 0.000 1.181 2598 A CA 2.177 54.214 52.037 -0.000 0.000 0.627 2598 A CB -1.330 17.670 19.000 -0.000 0.000 0.818 2598 A HN 0.471 8.621 8.150 -0.000 0.000 0.445 2599 T N 0.293 114.847 114.554 -0.000 0.000 2.684 2599 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 2599 T C 1.789 176.489 174.700 -0.000 0.000 1.036 2599 T CA 1.702 63.801 62.100 -0.000 0.000 1.148 2599 T CB -0.386 68.482 68.868 -0.000 0.000 0.863 2599 T HN 0.446 8.686 8.240 -0.000 0.000 0.436 2600 I N 1.129 121.699 120.570 -0.000 0.000 2.406 2600 I HA -0.076 4.094 4.170 -0.000 0.000 0.249 2600 I C 2.287 178.404 176.117 -0.000 0.000 1.122 2600 I CA 0.714 62.014 61.300 -0.000 0.000 1.431 2600 I CB -0.288 37.712 38.000 -0.000 0.000 1.087 2600 I HN 0.156 8.366 8.210 -0.000 0.000 0.424 2601 N N 1.290 119.990 118.700 -0.000 0.000 2.270 2601 N HA -0.049 4.691 4.740 -0.000 0.000 0.181 2601 N C 1.872 177.382 175.510 -0.000 0.000 1.016 2601 N CA 1.381 54.431 53.050 -0.000 0.000 0.870 2601 N CB -0.120 38.367 38.487 -0.000 0.000 0.979 2601 N HN 0.308 8.688 8.380 -0.000 0.000 0.431 2602 A N 1.111 123.931 122.820 -0.000 0.000 2.016 2602 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 2602 A C 1.483 179.067 177.584 -0.000 0.000 1.162 2602 A CA 0.360 52.397 52.037 -0.000 0.000 0.662 2602 A CB -0.541 18.459 19.000 -0.000 0.000 0.812 2602 A HN 0.376 8.526 8.150 -0.000 0.000 0.450 2603 S N 0.000 115.700 115.700 -0.000 0.000 2.498 2603 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 2603 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 2603 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2603 S HN 0.000 8.310 8.310 -0.000 0.000 0.517