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 2v17_1_A DATA FIRST_RESID 386 DATA SEQUENCE TDHGAE 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 386 T HA 0.000 nan 4.350 nan 0.000 0.228 386 T C 0.000 174.398 174.700 -0.504 0.000 1.109 386 T CA 0.000 61.835 62.100 -0.441 0.000 1.349 386 T CB 0.000 68.769 68.868 -0.165 0.000 0.612 387 D N 1.757 121.943 120.400 -0.357 0.000 2.365 387 D HA 0.262 4.902 4.640 -0.001 0.000 0.237 387 D C 0.139 176.290 176.300 -0.248 0.000 1.190 387 D CA -0.032 53.827 54.000 -0.235 0.000 0.867 387 D CB 0.445 41.181 40.800 -0.107 0.000 1.050 387 D HN 0.461 nan 8.370 nan 0.000 0.491 388 H N 2.663 121.733 119.070 -0.000 0.000 2.486 388 H HA 0.370 4.926 4.556 -0.000 0.000 0.284 388 H C 1.298 176.626 175.328 -0.000 0.000 1.103 388 H CA 0.259 56.307 56.048 -0.000 0.000 1.089 388 H CB 0.527 30.289 29.762 -0.000 0.000 1.603 388 H HN 0.660 nan 8.280 nan 0.000 0.557 389 G N 0.675 109.516 108.800 0.069 0.000 2.472 389 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.205 389 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.205 389 G C -0.366 174.555 174.900 0.034 0.000 1.270 389 G CA -0.461 44.667 45.100 0.046 0.000 0.974 389 G HN 0.517 nan 8.290 nan 0.000 0.542 390 A N -0.158 122.678 122.820 0.028 0.000 2.520 390 A HA 0.588 4.908 4.320 -0.001 0.000 0.235 390 A C 0.526 178.126 177.584 0.026 0.000 1.065 390 A CA 1.943 53.992 52.037 0.021 0.000 0.764 390 A CB 0.439 19.448 19.000 0.016 0.000 1.002 390 A HN 1.112 nan 8.150 nan 0.000 0.502 391 E N 0.000 120.212 120.200 0.020 0.000 2.725 391 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 391 E CA 0.000 56.413 56.400 0.021 0.000 0.976 391 E CB 0.000 29.713 29.700 0.022 0.000 0.812 391 E HN 0.000 nan 8.360 nan 0.000 0.440