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 1yvl_1_C DATA FIRST_RESID 441 DATA SEQUENCE DKPH 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 441 D HA 0.000 nan 4.640 nan 0.000 0.175 441 D C 0.000 176.287 176.300 -0.021 0.000 2.045 441 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 441 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 442 K N 2.004 122.391 120.400 -0.021 0.000 2.207 442 K HA 0.626 4.946 4.320 0.000 0.000 0.255 442 K C -1.955 174.622 176.600 -0.039 0.000 0.941 442 K CA -1.178 55.097 56.287 -0.020 0.000 0.825 442 K CB 1.582 34.080 32.500 -0.004 0.000 1.119 442 K HN 0.196 nan 8.250 nan 0.000 0.430 443 P HA 0.247 nan 4.420 nan 0.000 0.276 443 P C -0.140 177.156 177.300 -0.006 0.000 1.261 443 P CA -0.340 62.719 63.100 -0.069 0.000 0.800 443 P CB 0.557 32.235 31.700 -0.037 0.000 1.066 444 H N 0.000 119.070 119.070 -0.000 0.000 2.539 444 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 444 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 444 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 444 H HN 0.000 nan 8.280 nan 0.000 0.496