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_E 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 -0.258 120.242 120.500 -0.000 0.000 2.383 2 R HA 0.209 4.549 4.340 -0.000 0.000 0.205 2 R C 0.346 176.646 176.300 -0.000 0.000 0.875 2 R CA 0.644 56.744 56.100 -0.000 0.000 1.039 2 R CB 0.516 30.816 30.300 -0.000 0.000 1.267 2 R HN -0.002 8.268 8.270 -0.000 0.000 0.635 3 T N 2.059 116.613 114.554 -0.000 0.000 3.462 3 T HA 0.385 4.735 4.350 -0.000 0.000 0.257 3 T C 0.546 175.246 174.700 -0.000 0.000 1.015 3 T CA 0.499 62.599 62.100 -0.000 0.000 1.135 3 T CB 0.014 68.882 68.868 -0.000 0.000 1.061 3 T HN 0.582 8.822 8.240 -0.000 0.000 0.772 4 G N 4.021 112.821 108.800 -0.000 0.000 2.642 4 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.231 4 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.231 4 G C -0.277 174.623 174.900 -0.000 0.000 1.338 4 G CA -0.887 44.213 45.100 -0.000 0.000 0.883 4 G HN 0.572 8.862 8.290 -0.000 0.000 0.570 5 N N 0.202 118.902 118.700 -0.000 0.000 2.418 5 N HA 0.625 5.365 4.740 -0.000 0.000 0.283 5 N C 0.772 176.282 175.510 -0.000 0.000 1.267 5 N CA 0.353 53.403 53.050 -0.000 0.000 0.975 5 N CB 0.519 39.006 38.487 -0.000 0.000 1.167 5 N HN 1.316 9.696 8.380 -0.000 0.000 0.581 6 A N -0.166 122.654 122.820 -0.000 0.000 2.340 6 A HA 0.309 4.629 4.320 -0.000 0.000 0.268 6 A C -0.051 177.533 177.584 -0.000 0.000 1.100 6 A CA -0.380 51.657 52.037 -0.000 0.000 0.803 6 A CB 0.216 19.216 19.000 -0.000 0.000 1.043 6 A HN 0.549 8.699 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