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_D DATA FIRST_RESID 746 DATA SEQUENCE HQLLRYLLDK D 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 746 H HA 0.000 nan 4.556 nan 0.000 0.296 746 H C 0.000 175.347 175.328 0.031 0.000 0.993 746 H CA 0.000 56.061 56.048 0.021 0.000 1.023 746 H CB 0.000 29.773 29.762 0.019 0.000 1.292 747 Q N 0.538 120.424 119.800 0.143 0.000 2.123 747 Q HA 0.027 4.367 4.340 -0.000 0.000 0.199 747 Q C 1.306 177.379 176.000 0.122 0.000 0.966 747 Q CA 1.003 56.869 55.803 0.105 0.000 0.845 747 Q CB 0.365 29.142 28.738 0.066 0.000 0.907 747 Q HN 0.526 nan 8.270 nan 0.000 0.439 748 L N 0.134 121.421 121.223 0.106 0.000 2.109 748 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 748 L C 2.286 179.236 176.870 0.134 0.000 1.086 748 L CA 0.595 55.505 54.840 0.117 0.000 0.760 748 L CB -0.292 41.806 42.059 0.064 0.000 0.910 748 L HN 0.297 nan 8.230 nan 0.000 0.437 749 L N -0.596 120.678 121.223 0.086 0.000 2.056 749 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 749 L C 2.828 179.738 176.870 0.068 0.000 1.078 749 L CA 1.234 56.107 54.840 0.054 0.000 0.749 749 L CB -0.421 41.646 42.059 0.013 0.000 0.901 749 L HN 0.218 nan 8.230 nan 0.000 0.433 750 R N -1.015 119.543 120.500 0.096 0.000 2.081 750 R HA -0.226 4.114 4.340 -0.000 0.000 0.235 750 R C 2.360 178.703 176.300 0.071 0.000 1.131 750 R CA 1.735 57.882 56.100 0.077 0.000 0.960 750 R CB -0.361 29.990 30.300 0.085 0.000 0.856 750 R HN 0.272 nan 8.270 nan 0.000 0.436 751 Y N 1.086 121.397 120.300 0.018 0.000 2.145 751 Y HA -0.184 4.366 4.550 0.000 0.000 0.286 751 Y C 1.789 177.693 175.900 0.007 0.000 1.145 751 Y CA 1.542 59.649 58.100 0.011 0.000 1.148 751 Y CB -0.301 38.165 38.460 0.010 0.000 0.981 751 Y HN -0.018 nan 8.280 nan 0.000 0.507 752 L N -0.339 120.842 121.223 -0.070 0.000 2.131 752 L HA -0.248 4.091 4.340 -0.000 0.000 0.210 752 L C 2.457 179.231 176.870 -0.160 0.000 1.092 752 L CA 1.186 55.938 54.840 -0.146 0.000 0.759 752 L CB -0.575 41.486 42.059 0.003 0.000 0.903 752 L HN 0.348 nan 8.230 nan 0.000 0.435 753 L N -0.636 120.528 121.223 -0.099 0.000 2.072 753 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 753 L C 0.679 177.489 176.870 -0.100 0.000 1.079 753 L CA 0.900 55.695 54.840 -0.075 0.000 0.752 753 L CB -0.211 41.829 42.059 -0.031 0.000 0.906 753 L HN 0.251 nan 8.230 nan 0.000 0.436 754 D N 1.263 121.587 120.400 -0.127 0.000 3.072 754 D HA 0.114 4.754 4.640 -0.000 0.000 0.250 754 D C -0.028 176.162 176.300 -0.184 0.000 1.304 754 D CA 0.184 54.115 54.000 -0.115 0.000 0.861 754 D CB 0.037 40.801 40.800 -0.060 0.000 1.062 754 D HN 0.434 nan 8.370 nan 0.000 0.481 755 K N -2.033 118.235 120.400 -0.220 0.000 2.482 755 K HA 0.740 5.060 4.320 -0.000 0.000 0.257 755 K C -0.792 175.727 176.600 -0.135 0.000 0.969 755 K CA -0.876 55.268 56.287 -0.238 0.000 0.842 755 K CB 1.921 34.139 32.500 -0.469 0.000 1.359 755 K HN -0.097 nan 8.250 nan 0.000 0.441 756 D N 0.000 120.344 120.400 -0.093 0.000 0.000 756 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 756 D CA 0.000 53.967 54.000 -0.055 0.000 0.000 756 D CB 0.000 40.777 40.800 -0.039 0.000 0.000 756 D HN 0.000 nan 8.370 nan 0.000 0.000