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_O 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 -0.134 120.269 120.400 0.006 0.000 8.476 740 K HA -0.290 4.030 4.320 0.000 0.000 0.488 740 K C 0.782 177.387 176.600 0.008 0.000 0.381 740 K CA 2.509 58.800 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 0.776 nan 8.250 nan 0.000 0.953 741 E N 1.201 121.405 120.200 0.007 0.000 3.876 741 E HA 0.105 4.455 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 0.890 57.295 56.400 0.008 0.000 2.239 741 E CB -0.017 29.686 29.700 0.006 0.000 1.198 741 E HN 0.366 nan 8.360 nan 0.000 0.720 742 N N -1.515 117.193 118.700 0.013 0.000 2.482 742 N HA -0.192 4.548 4.740 0.000 0.000 0.288 742 N C -0.713 174.813 175.510 0.027 0.000 1.319 742 N CA 0.215 53.276 53.050 0.019 0.000 0.671 742 N CB -0.864 37.633 38.487 0.017 0.000 0.911 742 N HN 0.467 nan 8.380 nan 0.000 0.531 743 A N 1.563 124.401 122.820 0.030 0.000 2.066 743 A HA 0.221 4.541 4.320 0.000 0.000 0.198 743 A C 1.645 179.273 177.584 0.074 0.000 1.405 743 A CA -0.086 51.977 52.037 0.044 0.000 0.973 743 A CB 0.132 19.146 19.000 0.025 0.000 1.026 743 A HN 0.452 nan 8.150 nan 0.000 0.474 744 L N 0.033 121.288 121.223 0.054 0.000 2.083 744 L HA -0.102 4.239 4.340 0.000 0.000 0.209 744 L C 2.350 179.297 176.870 0.128 0.000 1.083 744 L CA 1.167 56.054 54.840 0.078 0.000 0.752 744 L CB -0.219 41.862 42.059 0.037 0.000 0.899 744 L HN 0.430 nan 8.230 nan 0.000 0.433 745 L N -0.596 120.674 121.223 0.079 0.000 1.994 745 L HA -0.288 4.052 4.340 0.000 0.000 0.208 745 L C 2.789 179.699 176.870 0.066 0.000 1.071 745 L CA 1.535 56.413 54.840 0.063 0.000 0.745 745 L CB -0.478 41.604 42.059 0.038 0.000 0.892 745 L HN 0.260 nan 8.230 nan 0.000 0.431 746 R N -1.023 119.519 120.500 0.069 0.000 2.091 746 R HA -0.272 4.068 4.340 0.000 0.000 0.238 746 R C 2.449 178.787 176.300 0.064 0.000 1.136 746 R CA 1.914 58.047 56.100 0.055 0.000 0.959 746 R CB -0.528 29.805 30.300 0.054 0.000 0.856 746 R HN 0.285 nan 8.270 nan 0.000 0.437 747 Y N 0.938 121.238 120.300 -0.000 0.000 2.114 747 Y HA -0.242 4.308 4.550 -0.000 0.000 0.282 747 Y C 1.798 177.698 175.900 -0.000 0.000 1.165 747 Y CA 1.879 59.979 58.100 -0.000 0.000 1.148 747 Y CB -0.310 38.150 38.460 -0.000 0.000 0.972 747 Y HN 0.068 nan 8.280 nan 0.000 0.504 748 L N -0.823 120.409 121.223 0.016 0.000 2.093 748 L HA -0.228 4.112 4.340 0.000 0.000 0.208 748 L C 2.458 179.272 176.870 -0.093 0.000 1.085 748 L CA 1.112 55.920 54.840 -0.053 0.000 0.755 748 L CB -0.544 41.549 42.059 0.057 0.000 0.904 748 L HN 0.308 nan 8.230 nan 0.000 0.435 749 L N -0.649 120.541 121.223 -0.056 0.000 1.994 749 L HA -0.242 4.099 4.340 0.000 0.000 0.208 749 L C 2.205 179.027 176.870 -0.080 0.000 1.071 749 L CA 1.367 56.177 54.840 -0.050 0.000 0.745 749 L CB -0.458 41.585 42.059 -0.026 0.000 0.892 749 L HN 0.233 nan 8.230 nan 0.000 0.431 750 D N 0.059 120.397 120.400 -0.103 0.000 2.107 750 D HA -0.076 4.564 4.640 0.000 0.000 0.204 750 D C 0.501 176.707 176.300 -0.157 0.000 0.978 750 D CA 0.496 54.428 54.000 -0.114 0.000 0.852 750 D CB -0.219 40.531 40.800 -0.084 0.000 1.008 750 D HN 0.135 nan 8.370 nan 0.000 0.458 751 K N 1.593 121.831 120.400 -0.270 0.000 2.526 751 K HA -0.165 4.155 4.320 0.000 0.000 0.267 751 K C -0.248 176.250 176.600 -0.170 0.000 1.009 751 K CA 0.206 56.316 56.287 -0.295 0.000 1.120 751 K CB 0.055 32.204 32.500 -0.585 0.000 0.797 751 K HN -0.138 nan 8.250 nan 0.000 0.476 752 D N 2.508 122.840 120.400 -0.113 0.000 2.425 752 D HA 0.024 4.664 4.640 0.000 0.000 0.247 752 D C -0.642 175.620 176.300 -0.062 0.000 1.147 752 D CA -0.192 53.766 54.000 -0.071 0.000 0.879 752 D CB 0.425 41.196 40.800 -0.049 0.000 1.179 752 D HN 0.508 nan 8.370 nan 0.000 0.456 753 D N 1.843 122.214 120.400 -0.048 0.000 2.308 753 D HA 0.207 4.847 4.640 0.000 0.000 0.251 753 D C 0.770 177.058 176.300 -0.020 0.000 1.127 753 D CA 0.353 54.333 54.000 -0.034 0.000 0.876 753 D CB 1.481 42.264 40.800 -0.028 0.000 1.176 753 D HN 0.477 nan 8.370 nan 0.000 0.446 754 T N 0.654 115.200 114.554 -0.013 0.000 5.334 754 T HA -0.116 4.234 4.350 0.000 0.000 0.313 754 T C 0.668 175.368 174.700 0.000 0.000 1.191 754 T CA 0.096 62.193 62.100 -0.006 0.000 0.494 754 T CB -0.432 68.433 68.868 -0.006 0.000 0.540 754 T HN 0.370 nan 8.240 nan 0.000 0.301 755 K N 0.734 121.133 120.400 -0.001 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 2.665 58.960 56.287 0.014 0.000 1.951 755 K CB -2.231 30.283 32.500 0.024 0.000 0.721 755 K HN 0.831 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 0.019 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