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_P 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 -0.145 120.259 120.400 0.006 0.000 8.476 740 K HA -0.288 4.032 4.320 0.000 0.000 0.488 740 K C 0.776 177.380 176.600 0.008 0.000 0.381 740 K CA 2.508 58.799 56.287 0.007 0.000 1.931 740 K CB -1.257 31.246 32.500 0.005 0.000 0.770 740 K HN 0.776 nan 8.250 nan 0.000 0.953 741 E N 1.194 121.398 120.200 0.007 0.000 3.876 741 E HA 0.116 4.466 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 0.866 57.270 56.400 0.008 0.000 2.239 741 E CB -0.008 29.696 29.700 0.006 0.000 1.198 741 E HN 0.364 nan 8.360 nan 0.000 0.720 742 N N -1.511 117.197 118.700 0.013 0.000 2.482 742 N HA -0.191 4.549 4.740 0.000 0.000 0.288 742 N C -0.724 174.802 175.510 0.026 0.000 1.319 742 N CA 0.217 53.278 53.050 0.018 0.000 0.671 742 N CB -0.875 37.623 38.487 0.017 0.000 0.911 742 N HN 0.466 nan 8.380 nan 0.000 0.531 743 A N 1.539 124.377 122.820 0.030 0.000 2.066 743 A HA 0.223 4.543 4.320 0.000 0.000 0.198 743 A C 1.638 179.266 177.584 0.073 0.000 1.405 743 A CA -0.089 51.974 52.037 0.044 0.000 0.973 743 A CB 0.126 19.141 19.000 0.025 0.000 1.026 743 A HN 0.446 nan 8.150 nan 0.000 0.474 744 L N 0.043 121.297 121.223 0.053 0.000 2.083 744 L HA -0.108 4.232 4.340 0.000 0.000 0.209 744 L C 2.344 179.289 176.870 0.125 0.000 1.083 744 L CA 1.163 56.048 54.840 0.076 0.000 0.752 744 L CB -0.206 41.875 42.059 0.035 0.000 0.899 744 L HN 0.433 nan 8.230 nan 0.000 0.433 745 L N -0.749 120.521 121.223 0.078 0.000 1.994 745 L HA -0.276 4.064 4.340 0.000 0.000 0.208 745 L C 2.772 179.682 176.870 0.067 0.000 1.071 745 L CA 1.399 56.276 54.840 0.063 0.000 0.745 745 L CB -0.430 41.652 42.059 0.038 0.000 0.892 745 L HN 0.207 nan 8.230 nan 0.000 0.431 746 R N -1.194 119.346 120.500 0.068 0.000 2.091 746 R HA -0.265 4.075 4.340 0.000 0.000 0.238 746 R C 2.364 178.703 176.300 0.066 0.000 1.136 746 R CA 1.998 58.131 56.100 0.055 0.000 0.959 746 R CB -0.520 29.812 30.300 0.053 0.000 0.856 746 R HN 0.269 nan 8.270 nan 0.000 0.437 747 Y N 0.962 121.262 120.300 -0.000 0.000 2.114 747 Y HA -0.262 4.288 4.550 -0.000 0.000 0.282 747 Y C 1.797 177.697 175.900 -0.000 0.000 1.165 747 Y CA 1.807 59.907 58.100 -0.000 0.000 1.148 747 Y CB -0.325 38.135 38.460 -0.000 0.000 0.972 747 Y HN 0.044 nan 8.280 nan 0.000 0.504 748 L N -0.796 120.445 121.223 0.030 0.000 2.093 748 L HA -0.235 4.105 4.340 0.000 0.000 0.208 748 L C 2.467 179.286 176.870 -0.086 0.000 1.085 748 L CA 1.142 55.957 54.840 -0.042 0.000 0.755 748 L CB -0.550 41.546 42.059 0.061 0.000 0.904 748 L HN 0.312 nan 8.230 nan 0.000 0.435 749 L N -0.586 120.606 121.223 -0.052 0.000 1.994 749 L HA -0.239 4.101 4.340 0.000 0.000 0.208 749 L C 2.085 178.909 176.870 -0.077 0.000 1.071 749 L CA 1.427 56.238 54.840 -0.048 0.000 0.745 749 L CB -0.443 41.602 42.059 -0.024 0.000 0.892 749 L HN 0.233 nan 8.230 nan 0.000 0.431 750 D N -0.209 120.129 120.400 -0.102 0.000 2.107 750 D HA -0.074 4.566 4.640 0.000 0.000 0.204 750 D C 0.466 176.674 176.300 -0.153 0.000 0.978 750 D CA 0.516 54.450 54.000 -0.111 0.000 0.852 750 D CB -0.276 40.469 40.800 -0.091 0.000 1.008 750 D HN 0.147 nan 8.370 nan 0.000 0.458 751 K N 1.695 121.936 120.400 -0.264 0.000 2.490 751 K HA -0.160 4.160 4.320 0.000 0.000 0.264 751 K C -0.336 176.163 176.600 -0.168 0.000 1.027 751 K CA 0.219 56.330 56.287 -0.293 0.000 1.139 751 K CB 0.062 32.216 32.500 -0.577 0.000 0.792 751 K HN -0.121 nan 8.250 nan 0.000 0.479 752 D N 2.586 122.918 120.400 -0.113 0.000 2.390 752 D HA 0.027 4.667 4.640 0.000 0.000 0.249 752 D C -0.635 175.629 176.300 -0.061 0.000 1.144 752 D CA -0.204 53.754 54.000 -0.070 0.000 0.880 752 D CB 0.425 41.196 40.800 -0.049 0.000 1.182 752 D HN 0.509 nan 8.370 nan 0.000 0.451 753 D N 1.836 122.208 120.400 -0.047 0.000 2.351 753 D HA 0.204 4.844 4.640 0.000 0.000 0.251 753 D C 0.786 177.074 176.300 -0.020 0.000 1.137 753 D CA 0.377 54.357 54.000 -0.033 0.000 0.879 753 D CB 1.476 42.260 40.800 -0.027 0.000 1.181 753 D HN 0.483 nan 8.370 nan 0.000 0.448 754 T N 0.598 115.144 114.554 -0.013 0.000 5.363 754 T HA -0.118 4.233 4.350 0.000 0.000 0.282 754 T C 0.668 175.368 174.700 0.000 0.000 1.934 754 T CA 0.127 62.223 62.100 -0.006 0.000 1.062 754 T CB -0.441 68.423 68.868 -0.006 0.000 0.487 754 T HN 0.375 nan 8.240 nan 0.000 0.262 755 K N 0.724 121.124 120.400 -0.001 0.000 10.031 755 K HA -0.175 4.145 4.320 0.000 0.000 0.514 755 K C 0.204 176.815 176.600 0.019 0.000 0.374 755 K CA 2.663 58.958 56.287 0.013 0.000 1.951 755 K CB -2.248 30.265 32.500 0.023 0.000 0.736 755 K HN 0.831 nan 8.250 nan 0.000 1.121 756 D N 0.000 120.409 120.400 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