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 1olc_1_B DATA FIRST_RESID 1 DATA SEQUENCE KKKA 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 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1 K C 0.000 176.600 176.600 -0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 1 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 2 K N 2.001 122.401 120.400 -0.000 0.000 2.379 2 K HA 0.095 4.415 4.320 -0.000 0.000 0.284 2 K C -0.599 176.001 176.600 -0.000 0.000 1.044 2 K CA -0.245 56.042 56.287 -0.000 0.000 0.974 2 K CB 0.950 33.450 32.500 -0.000 0.000 0.962 2 K HN 0.371 8.621 8.250 -0.000 0.000 0.474 3 K N 2.788 123.188 120.400 -0.000 0.000 2.264 3 K HA 0.222 4.542 4.320 -0.000 0.000 0.277 3 K C -0.263 176.337 176.600 -0.000 0.000 1.067 3 K CA -0.322 55.965 56.287 -0.000 0.000 0.900 3 K CB 1.037 33.537 32.500 -0.000 0.000 1.124 3 K HN 0.706 8.956 8.250 -0.000 0.000 0.469 4 A N 0.000 122.820 122.820 -0.000 0.000 2.254 4 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 4 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 4 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 4 A HN 0.000 8.150 8.150 -0.000 0.000 0.486