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 2jbu_1_D DATA FIRST_RESID 1 DATA SEQUENCE AAAXXAAAAA AA 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 A N 0.982 123.802 122.820 -0.000 0.000 2.322 2 A HA 0.803 5.122 4.320 -0.000 0.000 0.269 2 A C 0.955 178.539 177.584 -0.000 0.000 1.094 2 A CA 0.356 52.393 52.037 -0.000 0.000 0.807 2 A CB 0.144 19.144 19.000 -0.000 0.000 1.047 2 A HN 2.593 10.743 8.150 -0.000 0.000 0.487 7 A N 1.323 124.143 122.820 -0.000 0.000 2.303 7 A HA 0.891 5.211 4.320 -0.000 0.000 0.317 7 A C 0.407 177.991 177.584 -0.000 0.000 1.149 7 A CA 0.070 52.107 52.037 -0.000 0.000 0.822 7 A CB 0.972 19.972 19.000 -0.000 0.000 1.131 7 A HN 2.448 10.598 8.150 -0.000 0.000 0.493 8 A N 1.381 124.201 122.820 -0.000 0.000 2.256 8 A HA 0.675 4.995 4.320 -0.000 0.000 0.317 8 A C 0.428 178.012 177.584 -0.000 0.000 1.318 8 A CA 0.144 52.181 52.037 -0.000 0.000 0.894 8 A CB 0.031 19.031 19.000 -0.000 0.000 1.165 8 A HN 1.893 10.043 8.150 -0.000 0.000 0.525 9 A N 1.674 124.494 122.820 -0.000 0.000 2.271 9 A HA 0.676 4.996 4.320 -0.000 0.000 0.288 9 A C 1.329 178.913 177.584 -0.000 0.000 1.094 9 A CA 0.178 52.215 52.037 -0.000 0.000 0.828 9 A CB 0.335 19.335 19.000 -0.000 0.000 1.091 9 A HN 1.785 9.935 8.150 -0.000 0.000 0.493 10 A N 0.112 122.932 122.820 -0.000 0.000 1.903 10 A HA 0.513 4.833 4.320 -0.000 0.000 0.213 10 A C 1.172 178.756 177.584 -0.000 0.000 1.185 10 A CA 1.489 53.526 52.037 -0.000 0.000 0.628 10 A CB -0.352 18.648 19.000 -0.000 0.000 0.830 10 A HN 1.985 10.135 8.150 -0.000 0.000 0.446 11 A N -0.905 121.915 122.820 -0.000 0.000 2.356 11 A HA 0.739 5.059 4.320 -0.000 0.000 0.310 11 A C 0.049 177.633 177.584 -0.000 0.000 1.075 11 A CA 0.016 52.053 52.037 -0.000 0.000 0.746 11 A CB 0.897 19.897 19.000 -0.000 0.000 1.221 11 A HN 1.103 9.253 8.150 -0.000 0.000 0.443 12 A N 0.000 122.820 122.820 -0.000 0.000 2.254 12 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 12 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 12 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 12 A HN 0.000 8.150 8.150 -0.000 0.000 0.486