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 3omk_1_B DATA FIRST_RESID 744 DATA SEQUENCE KDHQLLRYLL DK 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 0.000 176.570 176.600 -0.050 0.000 0.988 744 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 744 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 745 D N 0.753 121.090 120.400 -0.105 0.000 2.117 745 D HA -0.026 4.615 4.640 0.001 0.000 0.197 745 D C 0.480 176.530 176.300 -0.417 0.000 0.987 745 D CA 1.532 55.360 54.000 -0.287 0.000 0.829 745 D CB 0.043 40.610 40.800 -0.388 0.000 0.961 745 D HN 0.817 nan 8.370 nan 0.000 0.460 746 H N -0.623 118.457 119.070 0.017 0.000 2.474 746 H HA 0.202 4.758 4.556 0.000 0.000 0.250 746 H C 1.120 176.468 175.328 0.033 0.000 1.307 746 H CA -0.230 55.831 56.048 0.022 0.000 1.058 746 H CB 0.392 30.166 29.762 0.019 0.000 1.693 746 H HN 0.133 nan 8.280 nan 0.000 0.552 747 Q N 0.831 120.684 119.800 0.087 0.000 2.124 747 Q HA -0.122 4.218 4.340 0.001 0.000 0.202 747 Q C 0.958 177.029 176.000 0.118 0.000 0.977 747 Q CA 1.492 57.347 55.803 0.088 0.000 0.850 747 Q CB 0.066 28.831 28.738 0.045 0.000 0.901 747 Q HN 0.566 nan 8.270 nan 0.000 0.429 748 L N -0.155 121.128 121.223 0.100 0.000 2.109 748 L HA -0.118 4.222 4.340 0.001 0.000 0.207 748 L C 2.360 179.322 176.870 0.152 0.000 1.086 748 L CA 0.263 55.172 54.840 0.115 0.000 0.760 748 L CB -0.304 41.795 42.059 0.068 0.000 0.910 748 L HN 0.271 nan 8.230 nan 0.000 0.437 749 L N 0.164 121.464 121.223 0.129 0.000 2.027 749 L HA -0.157 4.184 4.340 0.001 0.000 0.206 749 L C 2.734 179.654 176.870 0.084 0.000 1.074 749 L CA 1.604 56.503 54.840 0.098 0.000 0.745 749 L CB -0.542 41.571 42.059 0.089 0.000 0.898 749 L HN 0.107 nan 8.230 nan 0.000 0.433 750 R N -1.808 118.754 120.500 0.103 0.000 2.096 750 R HA -0.257 4.083 4.340 0.001 0.000 0.235 750 R C 2.292 178.630 176.300 0.064 0.000 1.127 750 R CA 1.652 57.796 56.100 0.073 0.000 0.968 750 R CB -0.824 29.529 30.300 0.088 0.000 0.861 750 R HN 0.455 nan 8.270 nan 0.000 0.440 751 Y N 0.356 120.669 120.300 0.022 0.000 2.145 751 Y HA -0.122 4.428 4.550 0.000 0.000 0.286 751 Y C 1.631 177.538 175.900 0.011 0.000 1.145 751 Y CA 1.879 59.988 58.100 0.015 0.000 1.148 751 Y CB -0.128 38.341 38.460 0.014 0.000 0.981 751 Y HN 0.046 nan 8.280 nan 0.000 0.507 752 L N -0.589 120.649 121.223 0.024 0.000 2.141 752 L HA -0.218 4.123 4.340 0.001 0.000 0.209 752 L C 2.344 179.163 176.870 -0.084 0.000 1.094 752 L CA 1.004 55.827 54.840 -0.027 0.000 0.763 752 L CB -0.549 41.547 42.059 0.061 0.000 0.908 752 L HN 0.291 nan 8.230 nan 0.000 0.437 753 L N -0.628 120.558 121.223 -0.061 0.000 2.156 753 L HA -0.163 4.177 4.340 0.001 0.000 0.208 753 L C 2.010 178.823 176.870 -0.094 0.000 1.095 753 L CA 0.846 55.649 54.840 -0.060 0.000 0.770 753 L CB -0.362 41.676 42.059 -0.034 0.000 0.914 753 L HN 0.308 nan 8.230 nan 0.000 0.439 754 D N -0.514 119.799 120.400 -0.145 0.000 2.255 754 D HA 0.000 4.641 4.640 0.001 0.000 0.224 754 D C 0.753 176.915 176.300 -0.230 0.000 0.997 754 D CA 0.113 54.015 54.000 -0.164 0.000 0.906 754 D CB -0.042 40.669 40.800 -0.147 0.000 1.047 754 D HN -0.029 nan 8.370 nan 0.000 0.458 755 K N 0.000 120.137 120.400 -0.438 0.000 2.780 755 K HA 0.000 4.320 4.320 0.001 0.000 0.191 755 K CA 0.000 56.024 56.287 -0.439 0.000 0.838 755 K CB 0.000 32.322 32.500 -0.296 0.000 1.064 755 K HN 0.000 nan 8.250 nan 0.000 0.543