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 3brl_1_C DATA FIRST_RESID 287 DATA SEQUENCE ATSAKATQTD 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 287 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 287 A C 0.000 177.584 177.584 -0.000 0.000 1.274 287 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 287 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 288 T N -1.444 113.110 114.554 -0.000 0.000 2.901 288 T HA 0.804 5.154 4.350 -0.000 0.000 0.293 288 T C -0.385 174.315 174.700 -0.000 0.000 1.084 288 T CA 0.050 62.150 62.100 -0.000 0.000 1.008 288 T CB 1.977 70.845 68.868 -0.000 0.000 1.170 288 T HN 0.571 8.811 8.240 -0.000 0.000 0.509 289 S N -0.081 115.619 115.700 -0.000 0.000 2.595 289 S HA 0.839 5.309 4.470 -0.000 0.000 0.281 289 S C -0.641 173.959 174.600 -0.000 0.000 1.117 289 S CA -1.004 57.196 58.200 -0.000 0.000 0.873 289 S CB 1.623 64.823 63.200 -0.000 0.000 1.108 289 S HN 1.233 9.543 8.310 -0.000 0.000 0.477 290 A N 1.885 124.705 122.820 -0.000 0.000 2.312 290 A HA 0.801 5.121 4.320 -0.000 0.000 0.326 290 A C -0.536 177.048 177.584 -0.000 0.000 1.172 290 A CA -0.594 51.443 52.037 -0.000 0.000 0.821 290 A CB 0.580 19.580 19.000 -0.000 0.000 1.166 290 A HN 0.521 8.671 8.150 -0.000 0.000 0.493 291 K N 0.593 120.993 120.400 -0.000 0.000 2.422 291 K HA 0.669 4.989 4.320 -0.000 0.000 0.251 291 K C -0.897 175.703 176.600 -0.000 0.000 0.933 291 K CA -0.413 55.874 56.287 -0.000 0.000 0.798 291 K CB 2.390 34.890 32.500 -0.000 0.000 1.238 291 K HN 0.827 9.077 8.250 -0.000 0.000 0.428 292 A N 1.417 124.237 122.820 -0.000 0.000 2.317 292 A HA 0.682 5.002 4.320 -0.000 0.000 0.327 292 A C -0.139 177.445 177.584 -0.000 0.000 1.178 292 A CA -0.468 51.569 52.037 -0.000 0.000 0.817 292 A CB 0.754 19.754 19.000 -0.000 0.000 1.189 292 A HN 0.700 8.850 8.150 -0.000 0.000 0.489 293 T N -0.234 114.320 114.554 -0.000 0.000 2.893 293 T HA 0.683 5.033 4.350 -0.000 0.000 0.291 293 T C -0.868 173.832 174.700 -0.000 0.000 1.028 293 T CA -0.658 61.442 62.100 -0.000 0.000 0.995 293 T CB 1.775 70.643 68.868 -0.000 0.000 1.051 293 T HN 0.762 9.002 8.240 -0.000 0.000 0.470 294 Q N 1.855 121.655 119.800 -0.000 0.000 2.271 294 Q HA 0.489 4.829 4.340 -0.000 0.000 0.268 294 Q C -0.417 175.583 176.000 -0.000 0.000 1.021 294 Q CA -0.424 55.379 55.803 -0.000 0.000 0.802 294 Q CB 1.858 30.596 28.738 -0.000 0.000 1.282 294 Q HN 1.043 9.313 8.270 -0.000 0.000 0.431 295 T N 1.099 115.653 114.554 -0.000 0.000 2.926 295 T HA 0.242 4.592 4.350 -0.000 0.000 0.307 295 T C 0.178 174.878 174.700 -0.000 0.000 1.059 295 T CA -0.551 61.549 62.100 -0.000 0.000 1.122 295 T CB 0.382 69.249 68.868 -0.000 0.000 0.972 295 T HN 0.525 8.765 8.240 -0.000 0.000 0.545 296 D N 0.000 120.400 120.400 -0.000 0.000 6.856 296 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 296 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 296 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 296 D HN 0.000 8.370 8.370 -0.000 0.000 0.683