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 3oki_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 0.000 176.229 176.300 -0.119 0.000 2.045 745 D CA 0.000 53.882 54.000 -0.196 0.000 0.868 745 D CB 0.000 40.757 40.800 -0.072 0.000 0.688 746 H N 0.613 119.691 119.070 0.014 0.000 2.839 746 H HA -0.188 4.370 4.556 0.002 0.000 0.298 746 H C 1.336 176.681 175.328 0.029 0.000 1.224 746 H CA 0.947 57.007 56.048 0.019 0.000 1.144 746 H CB -1.622 28.151 29.762 0.018 0.000 1.372 746 H HN 0.584 nan 8.280 nan 0.000 0.408 747 Q N 0.329 120.193 119.800 0.107 0.000 2.230 747 Q HA -0.047 4.295 4.340 0.002 0.000 0.202 747 Q C 1.843 177.909 176.000 0.110 0.000 0.963 747 Q CA 1.423 57.281 55.803 0.091 0.000 0.866 747 Q CB 0.025 28.792 28.738 0.047 0.000 0.931 747 Q HN 0.655 nan 8.270 nan 0.000 0.452 748 L N 0.486 121.767 121.223 0.096 0.000 2.017 748 L HA -0.165 4.176 4.340 0.002 0.000 0.208 748 L C 2.495 179.448 176.870 0.139 0.000 1.073 748 L CA 1.061 55.963 54.840 0.103 0.000 0.745 748 L CB -0.405 41.696 42.059 0.069 0.000 0.894 748 L HN 0.277 nan 8.230 nan 0.000 0.432 749 L N -0.538 120.752 121.223 0.112 0.000 2.017 749 L HA -0.240 4.102 4.340 0.002 0.000 0.208 749 L C 2.852 179.768 176.870 0.077 0.000 1.073 749 L CA 1.262 56.148 54.840 0.076 0.000 0.745 749 L CB -0.461 41.616 42.059 0.030 0.000 0.894 749 L HN 0.256 nan 8.230 nan 0.000 0.432 750 R N -0.875 119.684 120.500 0.099 0.000 2.105 750 R HA -0.263 4.078 4.340 0.002 0.000 0.239 750 R C 2.430 178.785 176.300 0.092 0.000 1.135 750 R CA 1.855 58.005 56.100 0.083 0.000 0.967 750 R CB -0.435 29.922 30.300 0.094 0.000 0.861 750 R HN 0.302 nan 8.270 nan 0.000 0.442 751 Y N 0.963 121.274 120.300 0.018 0.000 2.163 751 Y HA -0.145 4.405 4.550 0.000 0.000 0.288 751 Y C 1.842 177.747 175.900 0.008 0.000 1.136 751 Y CA 1.684 59.791 58.100 0.012 0.000 1.147 751 Y CB -0.223 38.245 38.460 0.013 0.000 0.987 751 Y HN 0.023 nan 8.280 nan 0.000 0.509 752 L N -0.250 121.005 121.223 0.053 0.000 2.191 752 L HA -0.228 4.114 4.340 0.002 0.000 0.212 752 L C 2.086 178.901 176.870 -0.092 0.000 1.103 752 L CA 1.030 55.850 54.840 -0.033 0.000 0.769 752 L CB -0.480 41.610 42.059 0.052 0.000 0.908 752 L HN 0.306 nan 8.230 nan 0.000 0.438 753 L N -0.913 120.272 121.223 -0.064 0.000 2.554 753 L HA -0.048 4.294 4.340 0.002 0.000 0.226 753 L C 1.314 178.131 176.870 -0.089 0.000 1.137 753 L CA 0.223 55.027 54.840 -0.060 0.000 0.863 753 L CB -0.172 41.869 42.059 -0.029 0.000 0.985 753 L HN 0.268 nan 8.230 nan 0.000 0.451 754 D N -0.435 119.873 120.400 -0.153 0.000 3.161 754 D HA 0.053 4.694 4.640 0.002 0.000 0.287 754 D C 1.162 177.335 176.300 -0.212 0.000 1.343 754 D CA 0.629 54.536 54.000 -0.156 0.000 1.070 754 D CB 0.350 41.075 40.800 -0.126 0.000 1.188 754 D HN 0.007 nan 8.370 nan 0.000 0.409 755 K N 0.746 120.910 120.400 -0.393 0.000 2.592 755 K HA 0.135 4.456 4.320 0.002 0.000 0.203 755 K C -0.788 175.555 176.600 -0.429 0.000 1.070 755 K CA -0.338 55.738 56.287 -0.351 0.000 1.062 755 K CB 1.499 33.841 32.500 -0.264 0.000 0.814 755 K HN -0.019 nan 8.250 nan 0.000 0.502 756 D N 0.000 120.135 120.400 -0.441 0.000 6.856 756 D HA 0.000 4.641 4.640 0.002 0.000 0.175 756 D CA 0.000 53.856 54.000 -0.239 0.000 0.868 756 D CB 0.000 40.743 40.800 -0.095 0.000 0.688 756 D HN 0.000 nan 8.370 nan 0.000 0.683