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 1g7q_1_P DATA FIRST_RESID 1 DATA SEQUENCE SAPDTRPA 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 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1 S C 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 A N 5.433 128.253 122.820 -0.000 0.000 2.406 2 A HA 0.672 4.992 4.320 -0.000 0.000 0.243 2 A C -1.774 175.810 177.584 -0.000 0.000 1.082 2 A CA -0.622 51.415 52.037 -0.000 0.000 0.786 2 A CB -0.506 18.494 19.000 -0.000 0.000 1.029 2 A HN 0.680 8.830 8.150 -0.000 0.000 0.495 3 P HA 0.371 4.791 4.420 -0.000 0.000 0.278 3 P C -1.238 176.062 177.300 -0.000 0.000 1.258 3 P CA -0.399 62.701 63.100 -0.000 0.000 0.811 3 P CB 0.594 32.294 31.700 -0.000 0.000 1.063 4 D N 0.097 120.497 120.400 -0.000 0.000 2.277 4 D HA 0.329 4.968 4.640 -0.000 0.000 0.249 4 D C 0.212 176.512 176.300 -0.000 0.000 1.134 4 D CA 0.069 54.069 54.000 -0.000 0.000 0.863 4 D CB 0.541 41.341 40.800 -0.000 0.000 1.143 4 D HN 0.317 8.687 8.370 -0.000 0.000 0.458 5 T N 0.069 114.623 114.554 -0.000 0.000 2.895 5 T HA 0.719 5.069 4.350 -0.000 0.000 0.283 5 T C 0.045 174.745 174.700 -0.000 0.000 1.014 5 T CA -1.048 61.052 62.100 -0.000 0.000 1.037 5 T CB 1.520 70.388 68.868 -0.000 0.000 1.006 5 T HN 0.215 8.455 8.240 -0.000 0.000 0.468 6 R N 1.229 121.729 120.500 -0.000 0.000 2.854 6 R HA 0.619 4.959 4.340 -0.000 0.000 0.271 6 R C -2.539 173.761 176.300 -0.000 0.000 0.994 6 R CA -1.930 54.170 56.100 -0.000 0.000 0.945 6 R CB 0.387 30.687 30.300 -0.000 0.000 1.194 6 R HN 0.529 8.799 8.270 -0.000 0.000 0.476 7 P HA -0.029 4.391 4.420 -0.000 0.000 0.263 7 P C -0.941 176.359 177.300 -0.000 0.000 1.168 7 P CA 0.297 63.397 63.100 -0.000 0.000 0.759 7 P CB 0.494 32.194 31.700 -0.000 0.000 0.782 8 A N 0.000 122.820 122.820 -0.000 0.000 2.254 8 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 8 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 8 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 8 A HN 0.000 8.150 8.150 -0.000 0.000 0.486