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_M 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 -0.149 120.255 120.400 0.006 0.000 8.476 740 K HA -0.288 4.032 4.320 0.000 0.000 0.488 740 K C 0.780 177.385 176.600 0.008 0.000 0.381 740 K CA 2.505 58.796 56.287 0.007 0.000 1.931 740 K CB -1.260 31.243 32.500 0.005 0.000 0.770 740 K HN 0.774 nan 8.250 nan 0.000 0.953 741 E N 1.196 121.400 120.200 0.007 0.000 3.876 741 E HA 0.104 4.454 4.350 0.000 0.000 0.398 741 E C -0.717 175.890 176.600 0.012 0.000 1.531 741 E CA 0.899 57.303 56.400 0.008 0.000 2.239 741 E CB -0.021 29.683 29.700 0.006 0.000 1.198 741 E HN 0.366 nan 8.360 nan 0.000 0.720 742 N N -1.515 117.192 118.700 0.013 0.000 2.482 742 N HA -0.193 4.547 4.740 0.000 0.000 0.288 742 N C -0.716 174.810 175.510 0.026 0.000 1.319 742 N CA 0.218 53.279 53.050 0.019 0.000 0.671 742 N CB -0.863 37.635 38.487 0.017 0.000 0.911 742 N HN 0.467 nan 8.380 nan 0.000 0.531 743 A N 1.550 124.389 122.820 0.031 0.000 2.066 743 A HA 0.222 4.542 4.320 0.000 0.000 0.198 743 A C 1.641 179.269 177.584 0.074 0.000 1.405 743 A CA -0.093 51.971 52.037 0.045 0.000 0.973 743 A CB 0.129 19.144 19.000 0.026 0.000 1.026 743 A HN 0.446 nan 8.150 nan 0.000 0.474 744 L N 0.051 121.307 121.223 0.054 0.000 2.083 744 L HA -0.113 4.227 4.340 0.000 0.000 0.209 744 L C 2.358 179.303 176.870 0.126 0.000 1.083 744 L CA 1.195 56.082 54.840 0.077 0.000 0.752 744 L CB -0.217 41.864 42.059 0.036 0.000 0.899 744 L HN 0.433 nan 8.230 nan 0.000 0.433 745 L N -0.735 120.535 121.223 0.079 0.000 1.994 745 L HA -0.282 4.058 4.340 0.000 0.000 0.208 745 L C 2.768 179.678 176.870 0.066 0.000 1.071 745 L CA 1.427 56.305 54.840 0.063 0.000 0.745 745 L CB -0.425 41.657 42.059 0.038 0.000 0.892 745 L HN 0.204 nan 8.230 nan 0.000 0.431 746 R N -1.262 119.279 120.500 0.068 0.000 2.091 746 R HA -0.258 4.082 4.340 0.000 0.000 0.238 746 R C 2.334 178.671 176.300 0.063 0.000 1.136 746 R CA 1.921 58.053 56.100 0.054 0.000 0.959 746 R CB -0.503 29.829 30.300 0.053 0.000 0.856 746 R HN 0.273 nan 8.270 nan 0.000 0.437 747 Y N 0.919 121.219 120.300 -0.000 0.000 2.114 747 Y HA -0.250 4.300 4.550 -0.000 0.000 0.282 747 Y C 1.771 177.671 175.900 -0.000 0.000 1.165 747 Y CA 1.748 59.847 58.100 -0.000 0.000 1.148 747 Y CB -0.294 38.166 38.460 -0.000 0.000 0.972 747 Y HN 0.031 nan 8.280 nan 0.000 0.504 748 L N -0.796 120.444 121.223 0.027 0.000 2.093 748 L HA -0.233 4.107 4.340 0.000 0.000 0.208 748 L C 2.463 179.282 176.870 -0.085 0.000 1.085 748 L CA 1.139 55.955 54.840 -0.041 0.000 0.755 748 L CB -0.556 41.540 42.059 0.061 0.000 0.904 748 L HN 0.307 nan 8.230 nan 0.000 0.435 749 L N -0.572 120.620 121.223 -0.052 0.000 1.994 749 L HA -0.242 4.098 4.340 0.000 0.000 0.208 749 L C 2.079 178.902 176.870 -0.078 0.000 1.071 749 L CA 1.428 56.239 54.840 -0.049 0.000 0.745 749 L CB -0.446 41.598 42.059 -0.025 0.000 0.892 749 L HN 0.237 nan 8.230 nan 0.000 0.431 750 D N -0.227 120.110 120.400 -0.104 0.000 2.107 750 D HA -0.072 4.568 4.640 0.000 0.000 0.204 750 D C 0.466 176.673 176.300 -0.154 0.000 0.978 750 D CA 0.505 54.437 54.000 -0.112 0.000 0.852 750 D CB -0.269 40.475 40.800 -0.093 0.000 1.008 750 D HN 0.147 nan 8.370 nan 0.000 0.458 751 K N 1.706 121.947 120.400 -0.265 0.000 2.490 751 K HA -0.160 4.160 4.320 0.000 0.000 0.264 751 K C -0.333 176.167 176.600 -0.167 0.000 1.027 751 K CA 0.215 56.326 56.287 -0.293 0.000 1.139 751 K CB 0.058 32.213 32.500 -0.575 0.000 0.792 751 K HN -0.120 nan 8.250 nan 0.000 0.479 752 D N 2.584 122.916 120.400 -0.112 0.000 2.390 752 D HA 0.026 4.666 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 -0.200 53.758 54.000 -0.070 0.000 0.880 752 D CB 0.429 41.200 40.800 -0.048 0.000 1.182 752 D HN 0.511 nan 8.370 nan 0.000 0.451 753 D N 1.818 122.190 120.400 -0.046 0.000 2.351 753 D HA 0.209 4.849 4.640 0.000 0.000 0.251 753 D C 0.780 177.068 176.300 -0.020 0.000 1.137 753 D CA 0.364 54.345 54.000 -0.032 0.000 0.879 753 D CB 1.482 42.266 40.800 -0.027 0.000 1.181 753 D HN 0.482 nan 8.370 nan 0.000 0.448 754 T N 0.605 115.152 114.554 -0.012 0.000 5.363 754 T HA -0.118 4.232 4.350 0.000 0.000 0.282 754 T C 0.666 175.367 174.700 0.001 0.000 1.934 754 T CA 0.132 62.229 62.100 -0.005 0.000 1.062 754 T CB -0.446 68.418 68.868 -0.006 0.000 0.487 754 T HN 0.374 nan 8.240 nan 0.000 0.262 755 K N 0.724 121.124 120.400 -0.000 0.000 10.031 755 K HA -0.174 4.146 4.320 0.000 0.000 0.514 755 K C 0.202 176.814 176.600 0.020 0.000 0.374 755 K CA 2.664 58.959 56.287 0.014 0.000 1.951 755 K CB -2.243 30.272 32.500 0.024 0.000 0.736 755 K HN 0.833 nan 8.250 nan 0.000 1.121 756 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