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 2v85_1_D DATA FIRST_RESID 1 DATA SEQUENCE AXTXQTARKA AG 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 6 T N -3.487 111.067 114.554 -0.000 0.000 3.085 6 T HA 0.571 4.921 4.350 -0.000 0.000 0.264 6 T C 0.732 175.432 174.700 -0.000 0.000 1.019 6 T CA 0.273 62.373 62.100 -0.000 0.000 0.910 6 T CB 0.646 69.514 68.868 -0.000 0.000 1.059 6 T HN 0.270 8.510 8.240 -0.000 0.000 0.542 7 A N 2.937 125.757 122.820 -0.000 0.000 2.328 7 A HA 0.603 4.923 4.320 -0.000 0.000 0.284 7 A C 0.420 178.004 177.584 -0.000 0.000 1.160 7 A CA -0.970 51.067 52.037 -0.000 0.000 0.818 7 A CB 0.401 19.401 19.000 -0.000 0.000 1.087 7 A HN 0.391 8.541 8.150 -0.000 0.000 0.504 8 R N 2.444 122.944 120.500 -0.000 0.000 2.421 8 R HA 0.096 4.436 4.340 -0.000 0.000 0.305 8 R C -0.031 176.269 176.300 -0.000 0.000 1.039 8 R CA -0.089 56.011 56.100 -0.000 0.000 1.003 8 R CB 0.018 30.318 30.300 -0.000 0.000 0.959 8 R HN 0.737 9.007 8.270 -0.000 0.000 0.427 9 K N 1.985 122.385 120.400 -0.000 0.000 2.298 9 K HA 0.264 4.584 4.320 -0.000 0.000 0.280 9 K C -0.334 176.266 176.600 -0.000 0.000 1.032 9 K CA -0.293 55.994 56.287 -0.000 0.000 0.958 9 K CB 0.857 33.357 32.500 -0.000 0.000 0.978 9 K HN 0.683 8.933 8.250 -0.000 0.000 0.472 10 A N 2.906 125.726 122.820 -0.000 0.000 2.492 10 A HA 0.473 4.793 4.320 -0.000 0.000 0.254 10 A C -0.188 177.396 177.584 -0.000 0.000 1.091 10 A CA 0.353 52.390 52.037 -0.000 0.000 0.768 10 A CB -0.186 18.814 19.000 -0.000 0.000 1.028 10 A HN 1.084 9.234 8.150 -0.000 0.000 0.498 11 A N 2.203 125.023 122.820 -0.000 0.000 1.648 11 A HA 0.523 4.843 4.320 -0.000 0.000 0.232 11 A C -0.005 177.579 177.584 -0.000 0.000 2.516 11 A CA 0.201 52.238 52.037 -0.000 0.000 2.058 11 A CB -0.660 18.340 19.000 -0.000 0.000 0.325 11 A HN 2.614 10.764 8.150 -0.000 0.000 0.937 12 G N 0.000 108.800 108.800 -0.000 0.000 5.446 12 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 12 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 12 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 12 G HN 0.000 8.290 8.290 -0.000 0.000 0.925