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 3k22_1_D DATA FIRST_RESID 740 DATA SEQUENCE KENALLRYLL 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 740 K HA 0.000 nan 4.320 nan 0.000 0.191 740 K C 0.000 176.604 176.600 0.007 0.000 0.988 740 K CA 0.000 56.290 56.287 0.005 0.000 0.838 740 K CB 0.000 32.503 32.500 0.004 0.000 1.064 741 E N 1.211 121.416 120.200 0.008 0.000 2.220 741 E HA 0.478 4.828 4.350 0.000 0.000 0.256 741 E C -0.545 176.064 176.600 0.015 0.000 0.881 741 E CA -0.514 55.893 56.400 0.011 0.000 0.766 741 E CB 1.004 30.711 29.700 0.012 0.000 1.187 741 E HN 0.700 nan 8.360 nan 0.000 0.419 742 N N 2.064 120.773 118.700 0.016 0.000 2.418 742 N HA 0.102 4.842 4.740 0.000 0.000 0.277 742 N C 1.163 176.692 175.510 0.030 0.000 1.317 742 N CA 0.619 53.681 53.050 0.020 0.000 0.922 742 N CB 0.815 39.314 38.487 0.020 0.000 1.194 742 N HN 0.637 nan 8.380 nan 0.000 0.485 743 A N 4.281 127.118 122.820 0.029 0.000 2.066 743 A HA -0.122 4.198 4.320 0.000 0.000 0.218 743 A C 1.892 179.522 177.584 0.077 0.000 1.157 743 A CA 0.454 52.516 52.037 0.042 0.000 0.670 743 A CB -0.137 18.875 19.000 0.020 0.000 0.804 743 A HN 0.692 nan 8.150 nan 0.000 0.453 744 L N -0.760 120.504 121.223 0.068 0.000 2.044 744 L HA -0.014 4.326 4.340 0.000 0.000 0.205 744 L C 2.158 179.113 176.870 0.142 0.000 1.075 744 L CA 1.754 56.662 54.840 0.113 0.000 0.747 744 L CB -0.760 41.342 42.059 0.070 0.000 0.903 744 L HN 0.326 nan 8.230 nan 0.000 0.435 745 L N 0.193 121.464 121.223 0.080 0.000 1.971 745 L HA -0.242 4.098 4.340 0.000 0.000 0.215 745 L C 2.783 179.684 176.870 0.052 0.000 1.072 745 L CA 2.329 57.202 54.840 0.054 0.000 0.758 745 L CB -0.889 41.190 42.059 0.033 0.000 0.889 745 L HN 0.413 nan 8.230 nan 0.000 0.433 746 R N -1.825 118.710 120.500 0.060 0.000 2.112 746 R HA -0.311 4.029 4.340 0.000 0.000 0.242 746 R C 2.456 178.797 176.300 0.069 0.000 1.137 746 R CA 2.399 58.532 56.100 0.054 0.000 0.944 746 R CB -0.925 29.410 30.300 0.059 0.000 0.857 746 R HN 0.562 nan 8.270 nan 0.000 0.435 747 Y N 1.051 121.351 120.300 -0.000 0.000 2.114 747 Y HA -0.240 4.310 4.550 -0.000 0.000 0.282 747 Y C 1.921 177.821 175.900 -0.000 0.000 1.165 747 Y CA 1.975 60.075 58.100 -0.000 0.000 1.148 747 Y CB -0.407 38.053 38.460 -0.000 0.000 0.972 747 Y HN 0.108 nan 8.280 nan 0.000 0.504 748 L N -0.647 120.502 121.223 -0.123 0.000 2.046 748 L HA -0.240 4.100 4.340 0.000 0.000 0.208 748 L C 2.491 179.256 176.870 -0.174 0.000 1.077 748 L CA 1.269 55.989 54.840 -0.200 0.000 0.747 748 L CB -0.511 41.530 42.059 -0.030 0.000 0.896 748 L HN 0.315 nan 8.230 nan 0.000 0.432 749 L N -0.708 120.456 121.223 -0.097 0.000 2.056 749 L HA -0.218 4.122 4.340 0.000 0.000 0.207 749 L C 2.094 178.906 176.870 -0.095 0.000 1.078 749 L CA 1.242 56.037 54.840 -0.075 0.000 0.749 749 L CB -0.405 41.633 42.059 -0.035 0.000 0.901 749 L HN 0.231 nan 8.230 nan 0.000 0.433 750 D N -0.295 120.042 120.400 -0.105 0.000 2.277 750 D HA -0.062 4.578 4.640 0.000 0.000 0.208 750 D C 1.053 177.269 176.300 -0.139 0.000 0.962 750 D CA 0.243 54.191 54.000 -0.087 0.000 0.865 750 D CB 0.236 41.017 40.800 -0.033 0.000 0.939 750 D HN -0.006 nan 8.370 nan 0.000 0.510 751 K N 0.000 120.229 120.400 -0.285 0.000 2.780 751 K HA 0.000 4.320 4.320 0.000 0.000 0.191 751 K CA 0.000 56.095 56.287 -0.320 0.000 0.838 751 K CB 0.000 32.261 32.500 -0.398 0.000 1.064 751 K HN 0.000 nan 8.250 nan 0.000 0.543