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 3o0e_1_P DATA FIRST_RESID 2 DATA SEQUENCE SGGDGRGHNT G 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 2 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 2 S C 0.000 174.600 174.600 -0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 3 G N 1.511 110.311 108.800 -0.000 0.000 2.620 3 G HA2 0.253 4.213 3.960 -0.000 0.000 0.315 3 G HA3 0.253 4.213 3.960 -0.000 0.000 0.315 3 G C 0.609 175.509 174.900 -0.000 0.000 1.179 3 G CA 0.538 45.638 45.100 -0.000 0.000 0.971 3 G HN 2.348 10.638 8.290 -0.000 0.000 0.544 4 G N -2.778 106.022 108.800 -0.000 0.000 2.321 4 G HA2 0.615 4.575 3.960 -0.000 0.000 0.339 4 G HA3 0.615 4.575 3.960 -0.000 0.000 0.339 4 G C -0.375 174.525 174.900 -0.000 0.000 1.518 4 G CA 1.093 46.193 45.100 -0.000 0.000 0.994 4 G HN 2.974 11.264 8.290 -0.000 0.000 0.668 5 D N -1.984 118.416 120.400 -0.000 0.000 2.125 5 D HA 0.410 5.050 4.640 -0.000 0.000 0.249 5 D C 1.925 178.225 176.300 -0.000 0.000 0.851 5 D CA 1.684 55.684 54.000 -0.000 0.000 1.521 5 D CB -1.566 39.234 40.800 -0.000 0.000 1.397 5 D HN 2.673 11.043 8.370 -0.000 0.000 0.720 6 G N -1.496 107.304 108.800 -0.000 0.000 2.619 6 G HA2 0.731 4.691 3.960 -0.000 0.000 0.305 6 G HA3 0.731 4.691 3.960 -0.000 0.000 0.305 6 G C -0.815 174.085 174.900 -0.000 0.000 1.330 6 G CA 0.609 45.709 45.100 -0.000 0.000 0.789 6 G HN 0.840 9.130 8.290 -0.000 0.000 0.487 7 R N -2.634 117.866 120.500 -0.000 0.000 3.270 7 R HA 0.800 5.140 4.340 -0.000 0.000 0.252 7 R C 0.460 176.760 176.300 -0.000 0.000 1.331 7 R CA 0.188 56.288 56.100 -0.000 0.000 1.028 7 R CB 0.987 31.287 30.300 -0.000 0.000 1.450 7 R HN 1.389 9.659 8.270 -0.000 0.000 0.471 8 G N -2.306 106.494 108.800 -0.000 0.000 4.665 8 G HA2 0.216 4.176 3.960 -0.000 0.000 0.219 8 G HA3 0.216 4.176 3.960 -0.000 0.000 0.219 8 G C -1.030 173.870 174.900 -0.000 0.000 0.664 8 G CA 0.212 45.312 45.100 -0.000 0.000 0.907 8 G HN 0.758 9.048 8.290 -0.000 0.000 0.689 9 H N -0.430 118.640 119.070 -0.000 0.000 2.489 9 H HA 0.891 5.447 4.556 -0.000 0.000 0.343 9 H C -0.676 174.652 175.328 -0.000 0.000 1.086 9 H CA -0.277 55.771 56.048 -0.000 0.000 1.198 9 H CB 1.861 31.623 29.762 -0.000 0.000 1.490 9 H HN 0.367 8.647 8.280 -0.000 0.000 0.504 10 N N 0.548 119.248 118.700 -0.000 0.000 2.745 10 N HA 0.614 5.354 4.740 -0.000 0.000 0.256 10 N C -0.817 174.693 175.510 -0.000 0.000 1.268 10 N CA 0.868 53.918 53.050 -0.000 0.000 0.887 10 N CB 2.153 40.640 38.487 -0.000 0.000 1.575 10 N HN 1.560 9.940 8.380 -0.000 0.000 0.496 11 T N -0.037 114.517 114.554 -0.000 0.000 3.721 11 T HA 0.581 4.931 4.350 -0.000 0.000 0.206 11 T C 0.120 174.820 174.700 -0.000 0.000 0.562 11 T CA 0.111 62.211 62.100 -0.000 0.000 0.925 11 T CB -1.692 67.176 68.868 -0.000 0.000 1.383 11 T HN 1.433 9.673 8.240 -0.000 0.000 0.501 12 G N 0.000 108.800 108.800 -0.000 0.000 0.000 12 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 12 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 12 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 12 G HN 0.000 8.290 8.290 -0.000 0.000 0.000