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_Q 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 1.486 110.286 108.800 -0.000 0.000 2.620 3 G HA2 0.246 4.206 3.960 -0.000 0.000 0.315 3 G HA3 0.246 4.206 3.960 -0.000 0.000 0.315 3 G C 0.657 175.557 174.900 -0.000 0.000 1.179 3 G CA 0.600 45.700 45.100 -0.000 0.000 0.971 3 G HN 2.354 10.644 8.290 -0.000 0.000 0.544 4 G N -2.859 105.941 108.800 -0.000 0.000 2.326 4 G HA2 0.605 4.565 3.960 -0.000 0.000 0.413 4 G HA3 0.605 4.565 3.960 -0.000 0.000 0.413 4 G C -0.345 174.555 174.900 -0.000 0.000 1.444 4 G CA 1.099 46.199 45.100 -0.000 0.000 1.002 4 G HN 2.976 11.266 8.290 -0.000 0.000 0.649 5 D N -2.137 118.263 120.400 -0.000 0.000 2.125 5 D HA 0.406 5.046 4.640 -0.000 0.000 0.249 5 D C 1.936 178.236 176.300 -0.000 0.000 0.851 5 D CA 1.702 55.702 54.000 -0.000 0.000 1.521 5 D CB -1.563 39.237 40.800 -0.000 0.000 1.397 5 D HN 2.660 11.030 8.370 -0.000 0.000 0.720 6 G N -1.505 107.295 108.800 -0.000 0.000 2.634 6 G HA2 0.723 4.683 3.960 -0.000 0.000 0.309 6 G HA3 0.723 4.683 3.960 -0.000 0.000 0.309 6 G C -0.761 174.139 174.900 -0.000 0.000 1.299 6 G CA 0.611 45.711 45.100 -0.000 0.000 0.798 6 G HN 0.808 9.098 8.290 -0.000 0.000 0.490 7 R N -2.689 117.811 120.500 -0.000 0.000 3.270 7 R HA 0.784 5.124 4.340 -0.000 0.000 0.252 7 R C 0.371 176.671 176.300 -0.000 0.000 1.331 7 R CA 0.217 56.317 56.100 -0.000 0.000 1.028 7 R CB 1.186 31.486 30.300 -0.000 0.000 1.450 7 R HN 1.462 9.732 8.270 -0.000 0.000 0.471 8 G N -2.111 106.689 108.800 -0.000 0.000 4.541 8 G HA2 0.186 4.146 3.960 -0.000 0.000 0.221 8 G HA3 0.186 4.146 3.960 -0.000 0.000 0.221 8 G C -1.057 173.843 174.900 -0.000 0.000 0.774 8 G CA 0.081 45.181 45.100 -0.000 0.000 1.044 8 G HN 0.766 9.056 8.290 -0.000 0.000 0.768 9 H N -0.472 118.598 119.070 -0.000 0.000 2.481 9 H HA 0.899 5.455 4.556 -0.000 0.000 0.333 9 H C -0.419 174.909 175.328 -0.000 0.000 1.066 9 H CA -0.240 55.808 56.048 -0.000 0.000 1.209 9 H CB 1.790 31.552 29.762 -0.000 0.000 1.445 9 H HN 0.493 8.773 8.280 -0.000 0.000 0.488 10 N N 0.596 119.296 118.700 -0.000 0.000 3.171 10 N HA 0.539 5.279 4.740 -0.000 0.000 0.239 10 N C -0.549 174.961 175.510 -0.000 0.000 1.275 10 N CA 0.915 53.965 53.050 -0.000 0.000 0.920 10 N CB 1.676 40.163 38.487 -0.000 0.000 1.554 10 N HN 1.524 9.904 8.380 -0.000 0.000 0.504 11 T N -0.067 114.487 114.554 -0.000 0.000 3.845 11 T HA 0.590 4.940 4.350 -0.000 0.000 0.152 11 T C 0.306 175.006 174.700 -0.000 0.000 0.485 11 T CA 0.373 62.473 62.100 -0.000 0.000 0.909 11 T CB -1.820 67.048 68.868 -0.000 0.000 1.415 11 T HN 1.551 9.791 8.240 -0.000 0.000 0.535 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