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 3hbv_1_Z DATA FIRST_RESID 1 DATA SEQUENCE AKASQAA 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 K N 2.070 122.470 120.400 -0.000 0.000 2.292 2 K HA 0.798 5.118 4.320 -0.000 0.000 0.257 2 K C -0.540 176.060 176.600 -0.000 0.000 0.940 2 K CA -0.227 56.060 56.287 -0.000 0.000 0.811 2 K CB 1.806 34.306 32.500 -0.000 0.000 1.120 2 K HN 1.113 9.363 8.250 -0.000 0.000 0.428 3 A N 2.840 125.660 122.820 -0.000 0.000 2.288 3 A HA 0.471 4.791 4.320 -0.000 0.000 0.320 3 A C -0.741 176.843 177.584 -0.000 0.000 1.217 3 A CA -0.570 51.467 52.037 -0.000 0.000 0.840 3 A CB 1.100 20.100 19.000 -0.000 0.000 1.179 3 A HN 0.640 8.790 8.150 -0.000 0.000 0.504 4 S N 1.722 117.422 115.700 -0.000 0.000 2.508 4 S HA 0.425 4.895 4.470 -0.000 0.000 0.284 4 S C -0.217 174.383 174.600 -0.000 0.000 1.192 4 S CA -0.338 57.862 58.200 -0.000 0.000 1.070 4 S CB 1.035 64.235 63.200 -0.000 0.000 1.004 4 S HN 0.719 9.029 8.310 -0.000 0.000 0.493 5 Q N 1.843 121.643 119.800 -0.000 0.000 2.261 5 Q HA 0.601 4.941 4.340 -0.000 0.000 0.252 5 Q C -0.029 175.971 176.000 -0.000 0.000 0.915 5 Q CA -0.207 55.596 55.803 -0.000 0.000 0.915 5 Q CB 1.022 29.760 28.738 -0.000 0.000 1.204 5 Q HN 0.797 9.067 8.270 -0.000 0.000 0.421 6 A N 1.732 124.552 122.820 -0.000 0.000 2.445 6 A HA 0.587 4.907 4.320 -0.000 0.000 0.242 6 A C -0.046 177.538 177.584 -0.000 0.000 1.075 6 A CA 0.214 52.251 52.037 -0.000 0.000 0.777 6 A CB 0.117 19.117 19.000 -0.000 0.000 1.013 6 A HN 0.799 8.949 8.150 -0.000 0.000 0.493 7 A N 0.000 122.820 122.820 -0.000 0.000 2.254 7 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 7 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 7 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 7 A HN 0.000 8.150 8.150 -0.000 0.000 0.486