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 3l3q_1_C DATA FIRST_RESID 10 DATA SEQUENCE KKRREA 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 10 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 10 K C 0.000 176.600 176.600 -0.000 0.000 0.988 10 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 10 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 11 K N 2.510 122.910 120.400 -0.000 0.000 2.382 11 K HA 0.214 4.534 4.320 -0.000 0.000 0.275 11 K C -0.340 176.260 176.600 -0.000 0.000 1.009 11 K CA 0.166 56.453 56.287 -0.000 0.000 0.970 11 K CB 0.644 33.144 32.500 -0.000 0.000 0.934 11 K HN 0.145 8.395 8.250 -0.000 0.000 0.479 12 R N 2.491 122.991 120.500 -0.000 0.000 2.409 12 R HA 0.264 4.604 4.340 -0.000 0.000 0.313 12 R C -0.049 176.251 176.300 -0.000 0.000 0.953 12 R CA -0.863 55.237 56.100 -0.000 0.000 0.849 12 R CB 1.592 31.892 30.300 -0.000 0.000 1.171 12 R HN 0.339 8.609 8.270 -0.000 0.000 0.458 13 R N 1.567 122.067 120.500 -0.000 0.000 2.679 13 R HA 0.037 4.377 4.340 -0.000 0.000 0.269 13 R C 0.245 176.545 176.300 -0.000 0.000 1.076 13 R CA -0.464 55.636 56.100 -0.000 0.000 1.160 13 R CB 0.591 30.891 30.300 -0.000 0.000 1.054 13 R HN 0.552 8.822 8.270 -0.000 0.000 0.507 14 E N 0.974 121.174 120.200 -0.000 0.000 2.392 14 E HA 0.208 4.558 4.350 -0.000 0.000 0.264 14 E C -0.378 176.222 176.600 -0.000 0.000 1.024 14 E CA -0.023 56.377 56.400 -0.000 0.000 0.903 14 E CB 0.831 30.531 29.700 -0.000 0.000 0.963 14 E HN 0.570 8.930 8.360 -0.000 0.000 0.432 15 A N 0.000 122.820 122.820 -0.000 0.000 2.254 15 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 15 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 15 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 15 A HN 0.000 8.150 8.150 -0.000 0.000 0.486