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_H 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 0.031 120.531 120.500 -0.000 0.000 2.257 2 R HA 0.200 4.540 4.340 -0.000 0.000 0.195 2 R C 0.389 176.689 176.300 -0.000 0.000 0.921 2 R CA 0.733 56.833 56.100 -0.000 0.000 1.069 2 R CB 0.369 30.669 30.300 -0.000 0.000 1.115 2 R HN 0.021 8.291 8.270 -0.000 0.000 0.571 3 T N 2.042 116.596 114.554 -0.000 0.000 3.162 3 T HA 0.389 4.739 4.350 -0.000 0.000 0.264 3 T C 0.497 175.197 174.700 -0.000 0.000 0.959 3 T CA 0.508 62.608 62.100 -0.000 0.000 1.118 3 T CB -0.034 68.834 68.868 -0.000 0.000 0.979 3 T HN 0.576 8.816 8.240 -0.000 0.000 0.679 4 G N 3.958 112.758 108.800 -0.000 0.000 2.760 4 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.246 4 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.246 4 G C -0.165 174.735 174.900 -0.000 0.000 1.359 4 G CA -1.009 44.091 45.100 -0.000 0.000 0.861 4 G HN 0.561 8.851 8.290 -0.000 0.000 0.541 5 N N -0.002 118.698 118.700 -0.000 0.000 2.290 5 N HA 0.527 5.267 4.740 -0.000 0.000 0.269 5 N C 1.018 176.528 175.510 -0.000 0.000 1.295 5 N CA 0.498 53.548 53.050 -0.000 0.000 0.932 5 N CB 0.002 38.489 38.487 -0.000 0.000 1.128 5 N HN 1.356 9.736 8.380 -0.000 0.000 0.532 6 A N -0.065 122.755 122.820 -0.000 0.000 2.351 6 A HA 0.247 4.567 4.320 -0.000 0.000 0.257 6 A C 0.028 177.612 177.584 -0.000 0.000 1.087 6 A CA -0.274 51.763 52.037 -0.000 0.000 0.798 6 A CB 0.180 19.180 19.000 -0.000 0.000 1.033 6 A HN 0.526 8.676 8.150 -0.000 0.000 0.488 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