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 3okh_1_B DATA FIRST_RESID 746 DATA SEQUENCE HQLLRYLLDK 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 746 H HA 0.000 nan 4.556 nan 0.000 0.296 746 H C 0.000 175.349 175.328 0.035 0.000 0.993 746 H CA 0.000 56.062 56.048 0.023 0.000 1.023 746 H CB 0.000 29.771 29.762 0.016 0.000 1.292 747 Q N 0.820 120.740 119.800 0.200 0.000 2.029 747 Q HA -0.107 4.233 4.340 -0.000 0.000 0.209 747 Q C 2.288 178.364 176.000 0.127 0.000 0.999 747 Q CA 2.091 57.965 55.803 0.119 0.000 0.857 747 Q CB -0.174 28.602 28.738 0.063 0.000 0.926 747 Q HN 0.404 nan 8.270 nan 0.000 0.415 748 L N -0.064 121.228 121.223 0.115 0.000 2.072 748 L HA -0.154 4.186 4.340 -0.000 0.000 0.205 748 L C 2.524 179.494 176.870 0.167 0.000 1.079 748 L CA 0.542 55.461 54.840 0.132 0.000 0.752 748 L CB -0.686 41.423 42.059 0.083 0.000 0.906 748 L HN 0.184 nan 8.230 nan 0.000 0.436 749 L N 0.219 121.508 121.223 0.110 0.000 2.005 749 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 749 L C 2.827 179.734 176.870 0.061 0.000 1.072 749 L CA 1.660 56.542 54.840 0.070 0.000 0.744 749 L CB -0.554 41.523 42.059 0.029 0.000 0.895 749 L HN 0.059 nan 8.230 nan 0.000 0.433 750 R N -1.738 118.804 120.500 0.069 0.000 2.081 750 R HA -0.232 4.108 4.340 -0.000 0.000 0.235 750 R C 2.281 178.615 176.300 0.057 0.000 1.131 750 R CA 1.909 58.039 56.100 0.051 0.000 0.960 750 R CB -0.750 29.585 30.300 0.058 0.000 0.856 750 R HN 0.490 nan 8.270 nan 0.000 0.436 751 Y N 1.621 121.927 120.300 0.012 0.000 2.070 751 Y HA -0.250 4.300 4.550 -0.000 0.000 0.280 751 Y C 2.033 177.937 175.900 0.007 0.000 1.148 751 Y CA 1.692 59.798 58.100 0.010 0.000 1.125 751 Y CB -0.608 37.860 38.460 0.013 0.000 0.975 751 Y HN -0.062 nan 8.280 nan 0.000 0.492 752 L N -0.561 120.624 121.223 -0.064 0.000 2.081 752 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 752 L C 2.427 179.200 176.870 -0.161 0.000 1.080 752 L CA 1.174 55.931 54.840 -0.139 0.000 0.754 752 L CB -0.738 41.339 42.059 0.028 0.000 0.893 752 L HN 0.362 nan 8.230 nan 0.000 0.433 753 L N -0.190 120.972 121.223 -0.100 0.000 2.005 753 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 753 L C 1.939 178.744 176.870 -0.108 0.000 1.072 753 L CA 1.975 56.767 54.840 -0.080 0.000 0.744 753 L CB -0.592 41.441 42.059 -0.043 0.000 0.895 753 L HN 0.182 nan 8.230 nan 0.000 0.433 754 D N -0.613 119.710 120.400 -0.128 0.000 2.123 754 D HA 0.014 4.654 4.640 -0.000 0.000 0.200 754 D C 0.489 176.678 176.300 -0.185 0.000 0.976 754 D CA 1.125 55.051 54.000 -0.122 0.000 0.831 754 D CB 0.212 40.966 40.800 -0.076 0.000 0.974 754 D HN 0.384 nan 8.370 nan 0.000 0.469 755 K N 0.000 120.180 120.400 -0.367 0.000 2.780 755 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 755 K CA 0.000 56.028 56.287 -0.432 0.000 0.838 755 K CB 0.000 32.336 32.500 -0.273 0.000 1.064 755 K HN 0.000 nan 8.250 nan 0.000 0.543