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 3oof_1_B DATA FIRST_RESID 745 DATA SEQUENCE DHQLLRYLLD KD 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 745 D HA 0.000 nan 4.640 nan 0.000 0.175 745 D C 0.000 176.078 176.300 -0.369 0.000 2.045 745 D CA 0.000 53.905 54.000 -0.158 0.000 0.868 745 D CB 0.000 40.729 40.800 -0.118 0.000 0.688 746 H N 2.979 122.061 119.070 0.020 0.000 2.488 746 H HA 0.259 4.815 4.556 -0.000 0.000 0.237 746 H C 1.013 176.364 175.328 0.037 0.000 1.395 746 H CA -0.379 55.683 56.048 0.024 0.000 1.491 746 H CB 1.323 31.099 29.762 0.022 0.000 1.567 746 H HN 0.175 nan 8.280 nan 0.000 0.508 747 Q N 1.103 120.967 119.800 0.107 0.000 2.118 747 Q HA -0.220 4.120 4.340 0.000 0.000 0.211 747 Q C 1.327 177.415 176.000 0.147 0.000 0.998 747 Q CA 1.917 57.780 55.803 0.100 0.000 0.872 747 Q CB -0.010 28.760 28.738 0.054 0.000 0.925 747 Q HN 0.623 nan 8.270 nan 0.000 0.414 748 L N -0.348 120.957 121.223 0.138 0.000 2.056 748 L HA -0.172 4.168 4.340 0.000 0.000 0.207 748 L C 2.331 179.308 176.870 0.178 0.000 1.078 748 L CA 0.356 55.296 54.840 0.167 0.000 0.749 748 L CB -0.432 41.691 42.059 0.106 0.000 0.901 748 L HN 0.195 nan 8.230 nan 0.000 0.433 749 L N 0.128 121.429 121.223 0.130 0.000 2.017 749 L HA -0.183 4.157 4.340 0.000 0.000 0.208 749 L C 2.783 179.695 176.870 0.070 0.000 1.073 749 L CA 1.732 56.617 54.840 0.076 0.000 0.745 749 L CB -0.612 41.468 42.059 0.035 0.000 0.894 749 L HN 0.120 nan 8.230 nan 0.000 0.432 750 R N -2.204 118.357 120.500 0.102 0.000 2.092 750 R HA -0.235 4.105 4.340 0.000 0.000 0.231 750 R C 2.379 178.719 176.300 0.066 0.000 1.119 750 R CA 1.636 57.781 56.100 0.076 0.000 0.970 750 R CB -0.434 29.920 30.300 0.089 0.000 0.864 750 R HN 0.468 nan 8.270 nan 0.000 0.440 751 Y N 0.988 121.302 120.300 0.024 0.000 2.114 751 Y HA -0.181 4.369 4.550 0.000 0.000 0.284 751 Y C 1.769 177.676 175.900 0.012 0.000 1.143 751 Y CA 1.641 59.751 58.100 0.016 0.000 1.135 751 Y CB -0.373 38.097 38.460 0.015 0.000 0.980 751 Y HN -0.008 nan 8.280 nan 0.000 0.499 752 L N -0.379 120.771 121.223 -0.121 0.000 2.083 752 L HA -0.252 4.088 4.340 0.000 0.000 0.209 752 L C 2.565 179.328 176.870 -0.180 0.000 1.083 752 L CA 1.188 55.917 54.840 -0.184 0.000 0.752 752 L CB -0.662 41.392 42.059 -0.009 0.000 0.899 752 L HN 0.326 nan 8.230 nan 0.000 0.433 753 L N -0.412 120.747 121.223 -0.106 0.000 1.976 753 L HA -0.235 4.105 4.340 0.000 0.000 0.209 753 L C 2.281 179.089 176.870 -0.104 0.000 1.071 753 L CA 1.418 56.210 54.840 -0.080 0.000 0.746 753 L CB -0.510 41.526 42.059 -0.038 0.000 0.890 753 L HN 0.316 nan 8.230 nan 0.000 0.432 754 D N -0.099 120.232 120.400 -0.116 0.000 2.149 754 D HA -0.077 4.563 4.640 0.000 0.000 0.201 754 D C 0.815 177.028 176.300 -0.146 0.000 0.972 754 D CA 0.619 54.557 54.000 -0.102 0.000 0.835 754 D CB -0.219 40.548 40.800 -0.056 0.000 0.966 754 D HN 0.410 nan 8.370 nan 0.000 0.476 755 K N 1.329 121.562 120.400 -0.278 0.000 2.336 755 K HA 0.164 4.484 4.320 0.000 0.000 0.262 755 K C 0.179 176.678 176.600 -0.168 0.000 0.992 755 K CA -0.064 56.051 56.287 -0.286 0.000 0.927 755 K CB 0.714 32.851 32.500 -0.604 0.000 0.956 755 K HN -0.164 nan 8.250 nan 0.000 0.495 756 D N 0.000 120.337 120.400 -0.106 0.000 6.856 756 D HA 0.000 4.640 4.640 0.000 0.000 0.175 756 D CA 0.000 53.963 54.000 -0.061 0.000 0.868 756 D CB 0.000 40.762 40.800 -0.063 0.000 0.688 756 D HN 0.000 nan 8.370 nan 0.000 0.683