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_F 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 0.878 121.378 120.500 -0.000 0.000 2.679 2 R HA 0.543 4.883 4.340 -0.000 0.000 0.269 2 R C 0.684 176.984 176.300 -0.000 0.000 1.076 2 R CA 0.360 56.460 56.100 -0.000 0.000 1.160 2 R CB 0.763 31.063 30.300 -0.000 0.000 1.054 2 R HN 1.077 9.347 8.270 -0.000 0.000 0.507 3 A N 1.206 124.026 122.820 -0.000 0.000 2.440 3 A HA 0.349 4.669 4.320 -0.000 0.000 0.251 3 A C 0.878 178.462 177.584 -0.000 0.000 1.089 3 A CA 0.196 52.233 52.037 -0.000 0.000 0.779 3 A CB 0.619 19.619 19.000 -0.000 0.000 1.022 3 A HN 0.903 9.053 8.150 -0.000 0.000 0.492 4 A N 2.579 125.399 122.820 -0.000 0.000 2.132 4 A HA 0.494 4.814 4.320 -0.000 0.000 0.213 4 A C 1.448 179.032 177.584 -0.000 0.000 1.154 4 A CA 0.805 52.842 52.037 -0.000 0.000 0.753 4 A CB -0.666 18.334 19.000 -0.000 0.000 0.826 4 A HN 1.933 10.083 8.150 -0.000 0.000 0.469 5 A N 0.454 123.274 122.820 -0.000 0.000 2.580 5 A HA 0.426 4.746 4.320 -0.000 0.000 0.244 5 A C 0.546 178.130 177.584 -0.000 0.000 1.045 5 A CA 0.636 52.673 52.037 -0.000 0.000 0.761 5 A CB -0.437 18.563 19.000 -0.000 0.000 0.962 5 A HN 1.358 9.508 8.150 -0.000 0.000 0.512 6 A N 2.923 125.743 122.820 -0.000 0.000 2.277 6 A HA 0.676 4.996 4.320 -0.000 0.000 0.318 6 A C 0.341 177.925 177.584 -0.000 0.000 1.339 6 A CA 0.252 52.289 52.037 -0.000 0.000 0.875 6 A CB 0.169 19.169 19.000 -0.000 0.000 1.158 6 A HN 2.029 10.179 8.150 -0.000 0.000 0.514 7 A N 1.798 124.618 122.820 -0.000 0.000 2.330 7 A HA 0.943 5.263 4.320 -0.000 0.000 0.329 7 A C 0.065 177.649 177.584 -0.000 0.000 1.135 7 A CA -0.040 51.997 52.037 -0.000 0.000 0.817 7 A CB 1.362 20.362 19.000 -0.000 0.000 1.269 7 A HN 2.136 10.286 8.150 -0.000 0.000 0.469 8 A N 0.200 123.020 122.820 -0.000 0.000 2.414 8 A HA 0.819 5.139 4.320 -0.000 0.000 0.306 8 A C 0.197 177.781 177.584 -0.000 0.000 1.054 8 A CA 0.011 52.048 52.037 -0.000 0.000 0.724 8 A CB 1.051 20.051 19.000 -0.000 0.000 1.267 8 A HN 2.207 10.357 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