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 1xls_1_N DATA FIRST_RESID 739 DATA SEQUENCE AKENALLRYL LDKDDTKD 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 739 A HA 0.000 nan 4.320 nan 0.000 0.244 739 A C 0.000 177.587 177.584 0.006 0.000 1.274 739 A CA 0.000 52.040 52.037 0.005 0.000 0.836 739 A CB 0.000 19.003 19.000 0.006 0.000 0.831 740 K N -0.134 120.270 120.400 0.006 0.000 8.476 740 K HA -0.290 4.030 4.320 0.000 0.000 0.488 740 K C 0.784 177.389 176.600 0.008 0.000 0.381 740 K CA 2.512 58.803 56.287 0.007 0.000 1.931 740 K CB -1.255 31.248 32.500 0.005 0.000 0.770 740 K HN 0.778 nan 8.250 nan 0.000 0.953 741 E N 1.195 121.399 120.200 0.007 0.000 3.876 741 E HA 0.110 4.460 4.350 0.000 0.000 0.398 741 E C -0.718 175.889 176.600 0.011 0.000 1.531 741 E CA 0.876 57.280 56.400 0.008 0.000 2.239 741 E CB -0.014 29.690 29.700 0.006 0.000 1.198 741 E HN 0.365 nan 8.360 nan 0.000 0.720 742 N N -1.516 117.191 118.700 0.013 0.000 2.482 742 N HA -0.191 4.549 4.740 0.000 0.000 0.288 742 N C -0.722 174.804 175.510 0.026 0.000 1.319 742 N CA 0.218 53.279 53.050 0.018 0.000 0.671 742 N CB -0.864 37.634 38.487 0.017 0.000 0.911 742 N HN 0.468 nan 8.380 nan 0.000 0.531 743 A N 1.568 124.406 122.820 0.030 0.000 2.066 743 A HA 0.221 4.541 4.320 0.000 0.000 0.198 743 A C 1.633 179.260 177.584 0.072 0.000 1.405 743 A CA -0.092 51.971 52.037 0.043 0.000 0.973 743 A CB 0.134 19.149 19.000 0.024 0.000 1.026 743 A HN 0.452 nan 8.150 nan 0.000 0.474 744 L N 0.027 121.281 121.223 0.052 0.000 2.083 744 L HA -0.096 4.244 4.340 0.000 0.000 0.209 744 L C 2.337 179.282 176.870 0.126 0.000 1.083 744 L CA 1.168 56.052 54.840 0.074 0.000 0.752 744 L CB -0.211 41.868 42.059 0.033 0.000 0.899 744 L HN 0.430 nan 8.230 nan 0.000 0.433 745 L N -0.684 120.586 121.223 0.079 0.000 1.994 745 L HA -0.278 4.062 4.340 0.000 0.000 0.208 745 L C 2.767 179.678 176.870 0.068 0.000 1.071 745 L CA 1.400 56.279 54.840 0.064 0.000 0.745 745 L CB -0.424 41.658 42.059 0.038 0.000 0.892 745 L HN 0.217 nan 8.230 nan 0.000 0.431 746 R N -1.171 119.371 120.500 0.070 0.000 2.091 746 R HA -0.262 4.078 4.340 0.000 0.000 0.238 746 R C 2.360 178.701 176.300 0.067 0.000 1.136 746 R CA 1.903 58.037 56.100 0.057 0.000 0.959 746 R CB -0.513 29.820 30.300 0.055 0.000 0.856 746 R HN 0.271 nan 8.270 nan 0.000 0.437 747 Y N 0.845 121.145 120.300 -0.000 0.000 2.114 747 Y HA -0.256 4.294 4.550 -0.000 0.000 0.282 747 Y C 1.764 177.664 175.900 -0.000 0.000 1.165 747 Y CA 1.830 59.930 58.100 -0.000 0.000 1.148 747 Y CB -0.316 38.144 38.460 -0.000 0.000 0.972 747 Y HN 0.048 nan 8.280 nan 0.000 0.504 748 L N -0.783 120.462 121.223 0.037 0.000 2.093 748 L HA -0.239 4.101 4.340 0.000 0.000 0.208 748 L C 2.464 179.283 176.870 -0.084 0.000 1.085 748 L CA 1.154 55.972 54.840 -0.036 0.000 0.755 748 L CB -0.555 41.544 42.059 0.066 0.000 0.904 748 L HN 0.317 nan 8.230 nan 0.000 0.435 749 L N -0.622 120.570 121.223 -0.052 0.000 1.994 749 L HA -0.242 4.098 4.340 0.000 0.000 0.208 749 L C 2.109 178.933 176.870 -0.077 0.000 1.071 749 L CA 1.463 56.274 54.840 -0.048 0.000 0.745 749 L CB -0.424 41.620 42.059 -0.024 0.000 0.892 749 L HN 0.219 nan 8.230 nan 0.000 0.431 750 D N -0.154 120.186 120.400 -0.101 0.000 2.107 750 D HA -0.078 4.562 4.640 0.000 0.000 0.204 750 D C 0.439 176.646 176.300 -0.154 0.000 0.978 750 D CA 0.483 54.416 54.000 -0.111 0.000 0.852 750 D CB -0.169 40.578 40.800 -0.088 0.000 1.008 750 D HN 0.127 nan 8.370 nan 0.000 0.458 751 K N 1.513 121.753 120.400 -0.266 0.000 2.490 751 K HA -0.167 4.153 4.320 0.000 0.000 0.264 751 K C -0.347 176.152 176.600 -0.169 0.000 1.027 751 K CA 0.220 56.330 56.287 -0.295 0.000 1.139 751 K CB 0.058 32.208 32.500 -0.584 0.000 0.792 751 K HN -0.107 nan 8.250 nan 0.000 0.479 752 D N 2.532 122.863 120.400 -0.114 0.000 2.390 752 D HA 0.026 4.666 4.640 0.000 0.000 0.249 752 D C -0.637 175.626 176.300 -0.061 0.000 1.144 752 D CA -0.197 53.760 54.000 -0.071 0.000 0.880 752 D CB 0.430 41.201 40.800 -0.049 0.000 1.182 752 D HN 0.511 nan 8.370 nan 0.000 0.451 753 D N 1.828 122.200 120.400 -0.047 0.000 2.308 753 D HA 0.209 4.849 4.640 0.000 0.000 0.251 753 D C 0.764 177.052 176.300 -0.020 0.000 1.127 753 D CA 0.349 54.329 54.000 -0.033 0.000 0.876 753 D CB 1.488 42.272 40.800 -0.027 0.000 1.176 753 D HN 0.478 nan 8.370 nan 0.000 0.446 754 T N 0.648 115.195 114.554 -0.013 0.000 5.363 754 T HA -0.117 4.233 4.350 0.000 0.000 0.282 754 T C 0.665 175.365 174.700 0.001 0.000 1.934 754 T CA 0.108 62.205 62.100 -0.005 0.000 1.062 754 T CB -0.439 68.425 68.868 -0.006 0.000 0.487 754 T HN 0.373 nan 8.240 nan 0.000 0.262 755 K N 0.726 121.125 120.400 -0.000 0.000 9.127 755 K HA -0.175 4.145 4.320 0.000 0.000 0.501 755 K C 0.201 176.813 176.600 0.020 0.000 0.371 755 K CA 2.666 58.961 56.287 0.014 0.000 1.951 755 K CB -2.229 30.285 32.500 0.024 0.000 0.721 755 K HN 0.832 nan 8.250 nan 0.000 1.023 756 D N 0.000 120.410 120.400 0.016 0.000 0.000 756 D HA 0.000 4.640 4.640 0.000 0.000 0.000 756 D CA 0.000 54.011 54.000 0.018 0.000 0.000 756 D CB 0.000 40.810 40.800 0.017 0.000 0.000 756 D HN 0.000 nan 8.370 nan 0.000 0.000