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 3fxv_1_B DATA FIRST_RESID 744 DATA SEQUENCE KDHQLLRYLL DKD 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 744 K HA 0.000 nan 4.320 nan 0.000 0.191 744 K C 0.000 176.584 176.600 -0.027 0.000 0.988 744 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 744 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 745 D N -0.289 120.099 120.400 -0.020 0.000 2.419 745 D HA 0.484 5.124 4.640 0.000 0.000 0.234 745 D C 0.172 176.443 176.300 -0.047 0.000 1.014 745 D CA -0.433 53.493 54.000 -0.124 0.000 0.919 745 D CB 0.889 41.600 40.800 -0.147 0.000 1.366 745 D HN 0.735 nan 8.370 nan 0.000 0.490 746 H N -0.186 118.893 119.070 0.016 0.000 2.594 746 H HA -0.187 4.369 4.556 0.000 0.000 0.316 746 H C 1.078 176.426 175.328 0.033 0.000 1.107 746 H CA 1.148 57.209 56.048 0.022 0.000 1.133 746 H CB -1.741 28.033 29.762 0.021 0.000 1.459 746 H HN 0.460 nan 8.280 nan 0.000 0.411 747 Q N 0.276 120.122 119.800 0.076 0.000 2.030 747 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 747 Q C 2.308 178.375 176.000 0.112 0.000 0.986 747 Q CA 1.592 57.442 55.803 0.078 0.000 0.843 747 Q CB -0.036 28.721 28.738 0.031 0.000 0.904 747 Q HN 0.664 nan 8.270 nan 0.000 0.420 748 L N 0.711 121.988 121.223 0.090 0.000 2.017 748 L HA -0.180 4.160 4.340 0.000 0.000 0.208 748 L C 2.427 179.396 176.870 0.165 0.000 1.073 748 L CA 0.992 55.900 54.840 0.114 0.000 0.745 748 L CB -0.303 41.795 42.059 0.064 0.000 0.894 748 L HN 0.356 nan 8.230 nan 0.000 0.432 749 L N -0.264 121.042 121.223 0.137 0.000 2.012 749 L HA -0.301 4.039 4.340 0.000 0.000 0.210 749 L C 2.859 179.786 176.870 0.096 0.000 1.073 749 L CA 1.589 56.496 54.840 0.112 0.000 0.748 749 L CB -0.257 41.871 42.059 0.116 0.000 0.891 749 L HN 0.315 nan 8.230 nan 0.000 0.431 750 R N -1.534 119.034 120.500 0.114 0.000 2.081 750 R HA -0.244 4.096 4.340 0.000 0.000 0.235 750 R C 2.199 178.548 176.300 0.082 0.000 1.131 750 R CA 1.822 57.972 56.100 0.083 0.000 0.960 750 R CB -0.708 29.648 30.300 0.093 0.000 0.856 750 R HN 0.376 nan 8.270 nan 0.000 0.436 751 Y N 1.710 122.024 120.300 0.023 0.000 2.128 751 Y HA -0.201 4.349 4.550 0.000 0.000 0.284 751 Y C 1.892 177.799 175.900 0.012 0.000 1.154 751 Y CA 1.542 59.652 58.100 0.016 0.000 1.149 751 Y CB -0.242 38.227 38.460 0.015 0.000 0.976 751 Y HN -0.065 nan 8.280 nan 0.000 0.505 752 L N -0.753 120.491 121.223 0.035 0.000 2.093 752 L HA -0.177 4.163 4.340 0.000 0.000 0.208 752 L C 2.386 179.201 176.870 -0.093 0.000 1.085 752 L CA 1.056 55.868 54.840 -0.046 0.000 0.755 752 L CB -0.668 41.430 42.059 0.064 0.000 0.904 752 L HN 0.334 nan 8.230 nan 0.000 0.435 753 L N -0.314 120.878 121.223 -0.050 0.000 2.056 753 L HA -0.152 4.188 4.340 0.000 0.000 0.207 753 L C 1.737 178.560 176.870 -0.077 0.000 1.078 753 L CA 1.886 56.696 54.840 -0.049 0.000 0.749 753 L CB -0.492 41.552 42.059 -0.025 0.000 0.901 753 L HN 0.184 nan 8.230 nan 0.000 0.433 754 D N -0.298 120.042 120.400 -0.100 0.000 2.349 754 D HA -0.028 4.612 4.640 0.000 0.000 0.215 754 D C 0.872 177.075 176.300 -0.161 0.000 1.016 754 D CA 0.237 54.175 54.000 -0.103 0.000 0.870 754 D CB 0.045 40.807 40.800 -0.064 0.000 0.917 754 D HN 0.540 nan 8.370 nan 0.000 0.524 755 K N 0.718 120.960 120.400 -0.263 0.000 2.140 755 K HA 0.174 4.494 4.320 0.000 0.000 0.237 755 K C -0.406 176.096 176.600 -0.163 0.000 1.045 755 K CA -0.155 55.954 56.287 -0.297 0.000 0.896 755 K CB 1.138 33.318 32.500 -0.533 0.000 1.122 755 K HN -0.342 nan 8.250 nan 0.000 0.503 756 D N 0.000 120.321 120.400 -0.131 0.000 0.000 756 D HA 0.000 4.640 4.640 0.000 0.000 0.000 756 D CA 0.000 53.955 54.000 -0.076 0.000 0.000 756 D CB 0.000 40.768 40.800 -0.054 0.000 0.000 756 D HN 0.000 nan 8.370 nan 0.000 0.000