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 2v89_1_D DATA FIRST_RESID 3001 DATA SEQUENCE ARTXQTAAKA 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 3001 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 3001 A C 0.000 177.584 177.584 -0.000 0.000 1.274 3001 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 3001 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3002 R N 0.967 121.467 120.500 -0.000 0.000 2.543 3002 R HA 0.109 4.449 4.340 -0.000 0.000 0.277 3002 R C -0.406 175.894 176.300 -0.000 0.000 1.074 3002 R CA 0.421 56.521 56.100 -0.000 0.000 1.076 3002 R CB 0.515 30.815 30.300 -0.000 0.000 0.993 3002 R HN 0.284 8.554 8.270 -0.000 0.000 0.459 3006 T N -2.373 112.181 114.554 -0.000 0.000 3.084 3006 T HA 0.039 4.389 4.350 -0.000 0.000 0.270 3006 T C 0.221 174.921 174.700 -0.000 0.000 1.008 3006 T CA -0.365 61.735 62.100 -0.000 0.000 0.900 3006 T CB 0.396 69.264 68.868 -0.000 0.000 1.084 3006 T HN -0.276 7.964 8.240 -0.000 0.000 0.538 3007 A N 2.036 124.856 122.820 -0.000 0.000 2.327 3007 A HA 0.213 4.533 4.320 -0.000 0.000 0.283 3007 A C 0.098 177.682 177.584 -0.000 0.000 1.127 3007 A CA -0.543 51.494 52.037 -0.000 0.000 0.810 3007 A CB 0.829 19.829 19.000 -0.000 0.000 1.066 3007 A HN -0.491 7.659 8.150 -0.000 0.000 0.492 3008 A N 1.068 123.888 122.820 -0.000 0.000 2.546 3008 A HA -0.064 4.256 4.320 -0.000 0.000 0.243 3008 A C -0.099 177.485 177.584 -0.000 0.000 1.063 3008 A CA 0.326 52.363 52.037 -0.000 0.000 0.757 3008 A CB 0.319 19.319 19.000 -0.000 0.000 0.991 3008 A HN 0.165 8.315 8.150 -0.000 0.000 0.503 3009 K N 1.866 122.266 120.400 -0.000 0.000 2.297 3009 K HA 0.070 4.390 4.320 -0.000 0.000 0.286 3009 K C -0.036 176.564 176.600 -0.000 0.000 1.053 3009 K CA -0.445 55.842 56.287 -0.000 0.000 0.940 3009 K CB 0.608 33.108 32.500 -0.000 0.000 1.019 3009 K HN 0.279 8.529 8.250 -0.000 0.000 0.475 3010 A N 0.000 122.820 122.820 -0.000 0.000 2.254 3010 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 3010 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 3010 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3010 A HN 0.000 8.150 8.150 -0.000 0.000 0.486