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_L DATA FIRST_RESID 739 DATA SEQUENCE AKENALLRYL LDKDDT 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 0.000 177.586 177.584 0.004 0.000 1.274 739 A CA 0.000 52.039 52.037 0.004 0.000 0.836 739 A CB 0.000 19.003 19.000 0.006 0.000 0.831 740 K N 1.236 121.636 120.400 0.001 0.000 2.446 740 K HA 0.261 4.580 4.320 -0.002 0.000 0.203 740 K C 0.073 176.672 176.600 -0.002 0.000 1.027 740 K CA 0.335 56.621 56.287 -0.001 0.000 1.166 740 K CB 0.597 33.094 32.500 -0.004 0.000 0.869 740 K HN 0.676 nan 8.250 nan 0.000 0.504 741 E N 0.745 120.945 120.200 0.001 0.000 2.369 741 E HA 0.193 4.542 4.350 -0.002 0.000 0.270 741 E C -0.740 175.864 176.600 0.006 0.000 0.909 741 E CA -0.548 55.852 56.400 0.001 0.000 0.775 741 E CB 1.412 31.112 29.700 0.001 0.000 1.270 741 E HN 0.205 nan 8.360 nan 0.000 0.445 742 N N 0.659 119.364 118.700 0.008 0.000 2.806 742 N HA -0.251 4.488 4.740 -0.002 0.000 0.248 742 N C -0.187 175.336 175.510 0.022 0.000 1.081 742 N CA 0.499 53.558 53.050 0.014 0.000 0.680 742 N CB -0.684 37.811 38.487 0.013 0.000 0.941 742 N HN 0.416 nan 8.380 nan 0.000 0.554 743 A N 0.302 123.136 122.820 0.024 0.000 2.013 743 A HA 0.181 4.500 4.320 -0.002 0.000 0.204 743 A C 1.773 179.403 177.584 0.076 0.000 1.262 743 A CA 0.335 52.396 52.037 0.039 0.000 0.800 743 A CB -0.095 18.914 19.000 0.015 0.000 0.909 743 A HN 0.411 nan 8.150 nan 0.000 0.472 744 L N -0.179 121.083 121.223 0.064 0.000 2.129 744 L HA -0.155 4.184 4.340 -0.002 0.000 0.212 744 L C 2.240 179.193 176.870 0.138 0.000 1.087 744 L CA 1.451 56.362 54.840 0.118 0.000 0.757 744 L CB -0.139 41.965 42.059 0.075 0.000 0.896 744 L HN 0.504 nan 8.230 nan 0.000 0.434 745 L N -0.357 120.915 121.223 0.081 0.000 1.961 745 L HA -0.273 4.066 4.340 -0.002 0.000 0.210 745 L C 2.867 179.775 176.870 0.064 0.000 1.072 745 L CA 1.653 56.528 54.840 0.058 0.000 0.749 745 L CB -0.375 41.706 42.059 0.037 0.000 0.889 745 L HN 0.312 nan 8.230 nan 0.000 0.432 746 R N -1.198 119.343 120.500 0.068 0.000 2.112 746 R HA -0.309 4.030 4.340 -0.002 0.000 0.242 746 R C 2.388 178.745 176.300 0.096 0.000 1.137 746 R CA 2.516 58.657 56.100 0.067 0.000 0.944 746 R CB -0.772 29.568 30.300 0.067 0.000 0.857 746 R HN 0.422 nan 8.270 nan 0.000 0.435 747 Y N 1.268 121.568 120.300 -0.000 0.000 2.114 747 Y HA -0.239 4.311 4.550 -0.000 0.000 0.282 747 Y C 1.908 177.808 175.900 -0.000 0.000 1.165 747 Y CA 1.922 60.022 58.100 -0.000 0.000 1.148 747 Y CB -0.474 37.986 38.460 -0.000 0.000 0.972 747 Y HN 0.083 nan 8.280 nan 0.000 0.504 748 L N -0.268 120.916 121.223 -0.064 0.000 2.362 748 L HA -0.163 4.176 4.340 -0.002 0.000 0.219 748 L C 1.824 178.622 176.870 -0.119 0.000 1.134 748 L CA 0.630 55.377 54.840 -0.156 0.000 0.807 748 L CB -0.405 41.631 42.059 -0.039 0.000 0.927 748 L HN 0.269 nan 8.230 nan 0.000 0.447 749 L N -0.732 120.452 121.223 -0.065 0.000 2.627 749 L HA 0.047 4.386 4.340 -0.002 0.000 0.232 749 L C 0.402 177.238 176.870 -0.057 0.000 1.150 749 L CA 0.345 55.157 54.840 -0.046 0.000 0.917 749 L CB -0.003 42.047 42.059 -0.014 0.000 1.104 749 L HN 0.161 nan 8.230 nan 0.000 0.445 750 D N 1.052 121.392 120.400 -0.100 0.000 2.891 750 D HA 0.131 4.769 4.640 -0.002 0.000 0.332 750 D C 0.409 176.635 176.300 -0.125 0.000 1.369 750 D CA 0.220 54.167 54.000 -0.087 0.000 0.827 750 D CB 0.542 41.311 40.800 -0.051 0.000 1.141 750 D HN 0.381 nan 8.370 nan 0.000 0.464 751 K N -1.340 118.983 120.400 -0.127 0.000 2.908 751 K HA 0.013 4.332 4.320 -0.002 0.000 0.111 751 K C 0.022 176.562 176.600 -0.099 0.000 1.121 751 K CA -0.349 55.866 56.287 -0.120 0.000 1.042 751 K CB -0.541 31.852 32.500 -0.179 0.000 0.983 751 K HN -0.263 nan 8.250 nan 0.000 0.347 752 D N 1.740 122.091 120.400 -0.081 0.000 2.390 752 D HA -0.108 4.530 4.640 -0.002 0.000 0.235 752 D C 0.517 176.791 176.300 -0.044 0.000 1.040 752 D CA 0.789 54.753 54.000 -0.061 0.000 0.923 752 D CB 0.371 41.142 40.800 -0.049 0.000 0.886 752 D HN 0.423 nan 8.370 nan 0.000 0.532 753 D N 0.402 120.776 120.400 -0.043 0.000 2.128 753 D HA -0.113 4.525 4.640 -0.002 0.000 0.213 753 D C 0.697 176.980 176.300 -0.028 0.000 0.983 753 D CA 2.104 56.085 54.000 -0.031 0.000 0.889 753 D CB 0.140 40.923 40.800 -0.028 0.000 1.018 753 D HN 0.277 nan 8.370 nan 0.000 0.448 754 T N 0.000 114.536 114.554 -0.030 0.000 3.816 754 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 754 T CA 0.000 62.086 62.100 -0.024 0.000 1.349 754 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 754 T HN 0.000 nan 8.240 nan 0.000 0.658