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 3hc5_1_B DATA FIRST_RESID 745 DATA SEQUENCE DHQLLRYLLD K 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 0.000 176.393 176.300 0.154 0.000 2.045 745 D CA 0.000 54.038 54.000 0.063 0.000 0.868 745 D CB 0.000 40.858 40.800 0.097 0.000 0.688 746 H N -0.884 118.194 119.070 0.014 0.000 2.839 746 H HA -0.201 4.355 4.556 0.000 0.000 0.298 746 H C 1.978 177.325 175.328 0.031 0.000 1.224 746 H CA 1.336 57.396 56.048 0.020 0.000 1.144 746 H CB -1.986 27.788 29.762 0.019 0.000 1.372 746 H HN 0.640 nan 8.280 nan 0.000 0.408 747 Q N -0.148 119.700 119.800 0.080 0.000 2.291 747 Q HA -0.076 4.264 4.340 0.000 0.000 0.206 747 Q C 1.825 177.887 176.000 0.104 0.000 0.976 747 Q CA 1.530 57.380 55.803 0.078 0.000 0.875 747 Q CB 0.072 28.828 28.738 0.029 0.000 0.927 747 Q HN 0.618 nan 8.270 nan 0.000 0.450 748 L N 0.325 121.598 121.223 0.084 0.000 2.072 748 L HA -0.104 4.236 4.340 0.000 0.000 0.205 748 L C 2.370 179.340 176.870 0.167 0.000 1.079 748 L CA 0.818 55.726 54.840 0.114 0.000 0.752 748 L CB -0.331 41.765 42.059 0.061 0.000 0.906 748 L HN 0.243 nan 8.230 nan 0.000 0.436 749 L N -0.153 121.154 121.223 0.140 0.000 2.056 749 L HA -0.222 4.118 4.340 0.000 0.000 0.207 749 L C 3.388 180.320 176.870 0.104 0.000 1.078 749 L CA 1.455 56.367 54.840 0.119 0.000 0.749 749 L CB -0.827 41.307 42.059 0.124 0.000 0.901 749 L HN 0.248 nan 8.230 nan 0.000 0.433 750 R N -0.242 120.330 120.500 0.120 0.000 2.083 750 R HA -0.276 4.065 4.340 0.000 0.000 0.237 750 R C 2.028 178.391 176.300 0.105 0.000 1.137 750 R CA 2.037 58.194 56.100 0.095 0.000 0.951 750 R CB -2.067 28.293 30.300 0.100 0.000 0.851 750 R HN 0.521 nan 8.270 nan 0.000 0.434 751 Y N 1.104 121.418 120.300 0.023 0.000 2.224 751 Y HA -0.067 4.483 4.550 0.000 0.000 0.289 751 Y C 2.058 177.966 175.900 0.013 0.000 1.146 751 Y CA 1.842 59.952 58.100 0.016 0.000 1.182 751 Y CB -0.125 38.343 38.460 0.014 0.000 0.983 751 Y HN 0.188 nan 8.280 nan 0.000 0.524 752 L N -0.836 120.371 121.223 -0.026 0.000 2.109 752 L HA -0.185 4.155 4.340 0.000 0.000 0.207 752 L C 2.347 179.144 176.870 -0.122 0.000 1.086 752 L CA 0.860 55.630 54.840 -0.117 0.000 0.760 752 L CB -0.495 41.570 42.059 0.009 0.000 0.910 752 L HN 0.266 nan 8.230 nan 0.000 0.437 753 L N -0.538 120.648 121.223 -0.062 0.000 2.056 753 L HA -0.193 4.147 4.340 0.000 0.000 0.207 753 L C 2.035 178.860 176.870 -0.075 0.000 1.078 753 L CA 1.069 55.879 54.840 -0.051 0.000 0.749 753 L CB -0.493 41.555 42.059 -0.019 0.000 0.901 753 L HN 0.264 nan 8.230 nan 0.000 0.433 754 D N 0.530 120.876 120.400 -0.091 0.000 2.312 754 D HA -0.033 4.607 4.640 0.000 0.000 0.211 754 D C 1.376 177.587 176.300 -0.148 0.000 0.964 754 D CA 0.695 54.640 54.000 -0.091 0.000 0.877 754 D CB -0.082 40.687 40.800 -0.051 0.000 0.924 754 D HN 0.261 nan 8.370 nan 0.000 0.515 755 K N 0.000 120.244 120.400 -0.259 0.000 0.000 755 K HA 0.000 4.320 4.320 0.000 0.000 0.000 755 K CA 0.000 56.115 56.287 -0.287 0.000 0.000 755 K CB 0.000 32.258 32.500 -0.404 0.000 0.000 755 K HN 0.000 nan 8.250 nan 0.000 0.000