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 3hc6_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 0.000 176.308 176.300 0.013 0.000 2.045 745 D CA 0.000 54.005 54.000 0.009 0.000 0.868 745 D CB 0.000 40.804 40.800 0.007 0.000 0.688 746 H N -0.265 118.815 119.070 0.017 0.000 3.664 746 H HA 0.406 4.962 4.556 -0.000 0.000 0.265 746 H C 1.864 177.213 175.328 0.036 0.000 1.147 746 H CA 1.245 57.308 56.048 0.024 0.000 1.142 746 H CB -0.923 28.851 29.762 0.021 0.000 1.870 746 H HN 0.487 nan 8.280 nan 0.000 0.820 747 Q N 0.334 120.152 119.800 0.030 0.000 2.096 747 Q HA -0.130 4.210 4.340 -0.000 0.000 0.208 747 Q C 1.849 177.890 176.000 0.068 0.000 0.993 747 Q CA 2.044 57.867 55.803 0.034 0.000 0.862 747 Q CB -0.237 28.505 28.738 0.007 0.000 0.915 747 Q HN 0.601 nan 8.270 nan 0.000 0.416 748 L N 0.072 121.334 121.223 0.066 0.000 2.109 748 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 748 L C 2.429 179.394 176.870 0.160 0.000 1.086 748 L CA 0.675 55.585 54.840 0.117 0.000 0.760 748 L CB -0.076 42.027 42.059 0.073 0.000 0.910 748 L HN 0.259 nan 8.230 nan 0.000 0.437 749 L N -0.732 120.546 121.223 0.092 0.000 2.095 749 L HA -0.173 4.167 4.340 -0.000 0.000 0.204 749 L C 3.286 180.192 176.870 0.060 0.000 1.080 749 L CA 1.140 56.018 54.840 0.063 0.000 0.759 749 L CB -0.790 41.291 42.059 0.036 0.000 0.914 749 L HN 0.192 nan 8.230 nan 0.000 0.439 750 R N -0.053 120.490 120.500 0.071 0.000 2.096 750 R HA -0.265 4.075 4.340 -0.000 0.000 0.235 750 R C 2.035 178.390 176.300 0.092 0.000 1.127 750 R CA 1.951 58.088 56.100 0.062 0.000 0.968 750 R CB -1.997 28.338 30.300 0.059 0.000 0.861 750 R HN 0.555 nan 8.270 nan 0.000 0.440 751 Y N 0.912 121.212 120.300 -0.000 0.000 2.145 751 Y HA -0.069 4.481 4.550 -0.000 0.000 0.286 751 Y C 2.045 177.945 175.900 -0.000 0.000 1.145 751 Y CA 1.825 59.925 58.100 -0.000 0.000 1.148 751 Y CB -0.380 38.080 38.460 -0.000 0.000 0.981 751 Y HN 0.157 nan 8.280 nan 0.000 0.507 752 L N -0.100 120.999 121.223 -0.207 0.000 2.265 752 L HA -0.190 4.150 4.340 -0.000 0.000 0.215 752 L C 2.028 178.774 176.870 -0.207 0.000 1.117 752 L CA 0.937 55.584 54.840 -0.322 0.000 0.782 752 L CB -0.310 41.687 42.059 -0.104 0.000 0.914 752 L HN 0.337 nan 8.230 nan 0.000 0.441 753 L N -1.072 120.082 121.223 -0.115 0.000 2.592 753 L HA 0.024 4.364 4.340 -0.000 0.000 0.227 753 L C 0.438 177.264 176.870 -0.073 0.000 1.127 753 L CA 0.205 55.001 54.840 -0.074 0.000 0.884 753 L CB 0.126 42.165 42.059 -0.032 0.000 1.065 753 L HN 0.150 nan 8.230 nan 0.000 0.457 754 D N 0.102 120.440 120.400 -0.103 0.000 2.623 754 D HA 0.153 4.793 4.640 -0.000 0.000 0.252 754 D C 0.718 176.953 176.300 -0.109 0.000 1.294 754 D CA 0.199 54.157 54.000 -0.069 0.000 0.824 754 D CB 0.539 41.331 40.800 -0.014 0.000 1.070 754 D HN 0.134 nan 8.370 nan 0.000 0.487 755 K N 0.000 120.295 120.400 -0.175 0.000 0.000 755 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 755 K CA 0.000 56.181 56.287 -0.177 0.000 0.000 755 K CB 0.000 32.315 32.500 -0.309 0.000 0.000 755 K HN 0.000 nan 8.250 nan 0.000 0.000