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 1hsa_1_C DATA FIRST_RESID 1 DATA SEQUENCE ARAAAAAAA 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 R N 0.875 121.375 120.500 -0.000 0.000 2.679 2 R HA 0.553 4.893 4.340 -0.000 0.000 0.269 2 R C 0.685 176.985 176.300 -0.000 0.000 1.076 2 R CA 0.347 56.447 56.100 -0.000 0.000 1.160 2 R CB 0.808 31.108 30.300 -0.000 0.000 1.054 2 R HN 1.073 9.343 8.270 -0.000 0.000 0.507 3 A N 1.182 124.002 122.820 -0.000 0.000 2.440 3 A HA 0.350 4.670 4.320 -0.000 0.000 0.251 3 A C 0.867 178.451 177.584 -0.000 0.000 1.089 3 A CA 0.200 52.237 52.037 -0.000 0.000 0.779 3 A CB 0.641 19.641 19.000 -0.000 0.000 1.022 3 A HN 0.902 9.052 8.150 -0.000 0.000 0.492 4 A N 2.519 125.339 122.820 -0.000 0.000 2.132 4 A HA 0.495 4.815 4.320 -0.000 0.000 0.213 4 A C 1.450 179.034 177.584 -0.000 0.000 1.154 4 A CA 0.812 52.849 52.037 -0.000 0.000 0.753 4 A CB -0.677 18.323 19.000 -0.000 0.000 0.826 4 A HN 1.938 10.088 8.150 -0.000 0.000 0.469 5 A N 0.442 123.262 122.820 -0.000 0.000 2.580 5 A HA 0.427 4.747 4.320 -0.000 0.000 0.244 5 A C 0.539 178.123 177.584 -0.000 0.000 1.045 5 A CA 0.638 52.675 52.037 -0.000 0.000 0.761 5 A CB -0.433 18.567 19.000 -0.000 0.000 0.962 5 A HN 1.364 9.514 8.150 -0.000 0.000 0.512 6 A N 2.874 125.694 122.820 -0.000 0.000 2.277 6 A HA 0.681 5.001 4.320 -0.000 0.000 0.318 6 A C 0.315 177.899 177.584 -0.000 0.000 1.339 6 A CA 0.251 52.288 52.037 -0.000 0.000 0.875 6 A CB 0.219 19.219 19.000 -0.000 0.000 1.158 6 A HN 2.050 10.200 8.150 -0.000 0.000 0.514 7 A N 1.790 124.610 122.820 -0.000 0.000 2.337 7 A HA 0.944 5.264 4.320 -0.000 0.000 0.331 7 A C 0.040 177.624 177.584 -0.000 0.000 1.137 7 A CA -0.045 51.992 52.037 -0.000 0.000 0.807 7 A CB 1.390 20.390 19.000 -0.000 0.000 1.250 7 A HN 2.145 10.295 8.150 -0.000 0.000 0.468 8 A N 0.272 123.092 122.820 -0.000 0.000 2.414 8 A HA 0.819 5.139 4.320 -0.000 0.000 0.306 8 A C 0.221 177.805 177.584 -0.000 0.000 1.054 8 A CA 0.011 52.048 52.037 -0.000 0.000 0.724 8 A CB 1.038 20.038 19.000 -0.000 0.000 1.267 8 A HN 2.216 10.366 8.150 -0.000 0.000 0.418 9 A N 0.000 122.820 122.820 -0.000 0.000 2.254 9 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 9 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 9 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 9 A HN 0.000 8.150 8.150 -0.000 0.000 0.486