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 2jld_1_E DATA FIRST_RESID 1 DATA SEQUENCE AGGAAAAA 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 G N -0.917 107.883 108.800 -0.000 0.000 2.568 2 G HA2 0.636 4.596 3.960 -0.000 0.000 0.293 2 G HA3 0.636 4.596 3.960 -0.000 0.000 0.293 2 G C 0.313 175.213 174.900 -0.000 0.000 1.347 2 G CA -0.375 44.725 45.100 -0.000 0.000 1.039 2 G HN 1.893 10.183 8.290 -0.000 0.000 0.523 3 G N -2.016 106.784 108.800 -0.000 0.000 1.980 3 G HA2 0.571 4.531 3.960 -0.000 0.000 0.198 3 G HA3 0.571 4.531 3.960 -0.000 0.000 0.198 3 G C -0.588 174.312 174.900 -0.000 0.000 1.587 3 G CA 0.208 45.308 45.100 -0.000 0.000 0.975 3 G HN 1.402 9.692 8.290 -0.000 0.000 0.682 4 A N 0.955 123.775 122.820 -0.000 0.000 2.303 4 A HA 1.094 5.414 4.320 -0.000 0.000 0.317 4 A C 0.499 178.083 177.584 -0.000 0.000 1.149 4 A CA 0.144 52.181 52.037 -0.000 0.000 0.822 4 A CB 1.583 20.583 19.000 -0.000 0.000 1.131 4 A HN 2.541 10.691 8.150 -0.000 0.000 0.493 5 A N 0.735 123.555 122.820 -0.000 0.000 2.480 5 A HA 0.699 5.019 4.320 -0.000 0.000 0.289 5 A C -0.332 177.252 177.584 -0.000 0.000 1.044 5 A CA 0.245 52.282 52.037 -0.000 0.000 0.761 5 A CB 0.618 19.618 19.000 -0.000 0.000 1.289 5 A HN 2.262 10.412 8.150 -0.000 0.000 0.401 6 A N 1.325 124.145 122.820 -0.000 0.000 2.312 6 A HA 1.005 5.325 4.320 -0.000 0.000 0.328 6 A C 0.298 177.882 177.584 -0.000 0.000 1.158 6 A CA 0.189 52.226 52.037 -0.000 0.000 0.821 6 A CB 1.139 20.140 19.000 -0.000 0.000 1.170 6 A HN 2.568 10.718 8.150 -0.000 0.000 0.490 7 A N -0.071 122.749 122.820 -0.000 0.000 2.535 7 A HA 1.052 5.372 4.320 -0.000 0.000 0.296 7 A C -0.313 177.271 177.584 -0.000 0.000 1.248 7 A CA -0.083 51.954 52.037 -0.000 0.000 0.686 7 A CB 0.824 19.824 19.000 -0.000 0.000 1.315 7 A HN 2.706 10.857 8.150 -0.000 0.000 0.460 8 A N 0.000 122.820 122.820 -0.000 0.000 2.254 8 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 8 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 8 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 8 A HN 0.000 8.150 8.150 -0.000 0.000 0.486