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 3h9g_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRTGNAD 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 R N 0.260 120.760 120.500 -0.000 0.000 2.225 2 R HA 0.190 4.530 4.340 -0.000 0.000 0.194 2 R C 0.326 176.626 176.300 -0.000 0.000 0.957 2 R CA 0.715 56.816 56.100 -0.000 0.000 1.042 2 R CB 0.144 30.444 30.300 -0.000 0.000 1.004 2 R HN 0.052 8.322 8.270 -0.000 0.000 0.509 3 T N 2.011 116.565 114.554 -0.000 0.000 2.961 3 T HA 0.402 4.752 4.350 -0.000 0.000 0.270 3 T C 0.657 175.357 174.700 -0.000 0.000 0.926 3 T CA 0.394 62.494 62.100 -0.000 0.000 1.112 3 T CB 0.092 68.960 68.868 -0.000 0.000 0.926 3 T HN 0.561 8.801 8.240 -0.000 0.000 0.612 4 G N 4.291 113.091 108.800 -0.000 0.000 2.796 4 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.226 4 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.226 4 G C -0.290 174.610 174.900 -0.000 0.000 1.381 4 G CA -0.987 44.113 45.100 -0.000 0.000 0.867 4 G HN 0.633 8.923 8.290 -0.000 0.000 0.552 5 N N 0.173 118.873 118.700 -0.000 0.000 2.347 5 N HA 0.562 5.302 4.740 -0.000 0.000 0.253 5 N C 0.953 176.463 175.510 -0.000 0.000 1.274 5 N CA 0.380 53.430 53.050 -0.000 0.000 0.941 5 N CB 0.620 39.107 38.487 -0.000 0.000 1.200 5 N HN 1.288 9.668 8.380 -0.000 0.000 0.514 6 A N 0.223 123.043 122.820 -0.000 0.000 2.425 6 A HA 0.172 4.492 4.320 -0.000 0.000 0.242 6 A C 0.081 177.665 177.584 -0.000 0.000 1.077 6 A CA -0.051 51.986 52.037 -0.000 0.000 0.781 6 A CB 0.105 19.105 19.000 -0.000 0.000 1.020 6 A HN 0.571 8.721 8.150 -0.000 0.000 0.494 7 D N 0.000 120.400 120.400 -0.000 0.000 6.856 7 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 7 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 7 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 7 D HN 0.000 8.370 8.370 -0.000 0.000 0.683