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 2cwg_1_D DATA FIRST_RESID 5 DATA SEQUENCE DTYAATPR 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.330 176.300 0.049 0.000 2.045 5 D CA 0.000 54.027 54.000 0.044 0.000 0.868 5 D CB 0.000 40.817 40.800 0.029 0.000 0.688 6 T N -1.593 113.007 114.554 0.077 0.000 3.101 6 T HA 0.436 4.785 4.350 -0.002 0.000 0.354 6 T C -1.390 173.424 174.700 0.190 0.000 1.801 6 T CA -0.885 61.261 62.100 0.078 0.000 1.034 6 T CB 0.124 69.008 68.868 0.027 0.000 1.882 6 T HN 0.853 nan 8.240 nan 0.000 0.525 7 Y N 0.112 120.412 120.300 -0.000 0.000 2.683 7 Y HA 0.378 4.928 4.550 -0.000 0.000 0.365 7 Y C -0.217 175.683 175.900 -0.000 0.000 1.311 7 Y CA 0.653 58.753 58.100 -0.000 0.000 1.994 7 Y CB -0.740 37.720 38.460 -0.000 0.000 1.430 7 Y HN 2.736 nan 8.280 nan 0.000 0.619 8 A N 1.738 124.711 122.820 0.254 0.000 2.435 8 A HA 0.434 4.752 4.320 -0.002 0.000 0.686 8 A C -0.270 177.352 177.584 0.062 0.000 0.138 8 A CA 0.150 52.276 52.037 0.149 0.000 0.024 8 A CB -1.462 17.619 19.000 0.135 0.000 3.974 8 A HN 2.323 nan 8.150 nan 0.000 0.548 9 A N 3.080 125.923 122.820 0.037 0.000 2.310 9 A HA 0.699 5.018 4.320 -0.002 0.000 0.300 9 A C 0.787 178.381 177.584 0.017 0.000 1.269 9 A CA 0.701 52.747 52.037 0.015 0.000 0.909 9 A CB -0.344 18.659 19.000 0.005 0.000 1.144 9 A HN 2.364 nan 8.150 nan 0.000 0.540 10 T N 1.802 116.365 114.554 0.014 0.000 2.845 10 T HA 0.652 5.001 4.350 -0.002 0.000 0.288 10 T C -2.187 172.517 174.700 0.007 0.000 0.980 10 T CA -1.363 60.744 62.100 0.013 0.000 1.071 10 T CB 0.708 69.585 68.868 0.014 0.000 0.941 10 T HN 0.459 nan 8.240 nan 0.000 0.487 11 P HA 0.697 nan 4.420 nan 0.000 0.276 11 P C -0.469 176.833 177.300 0.003 0.000 1.244 11 P CA -0.802 62.300 63.100 0.004 0.000 0.801 11 P CB 0.775 32.478 31.700 0.004 0.000 1.006 12 R N 0.000 120.501 120.500 0.002 0.000 2.786 12 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 12 R CA 0.000 56.101 56.100 0.001 0.000 0.921 12 R CB 0.000 30.300 30.300 0.000 0.000 0.687 12 R HN 0.000 nan 8.270 nan 0.000 0.535