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_K 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 1.245 121.646 120.400 0.001 0.000 2.446 740 K HA 0.264 4.584 4.320 -0.001 0.000 0.203 740 K C 0.070 176.669 176.600 -0.002 0.000 1.027 740 K CA 0.328 56.615 56.287 -0.001 0.000 1.166 740 K CB 0.601 33.099 32.500 -0.004 0.000 0.869 740 K HN 0.677 nan 8.250 nan 0.000 0.504 741 E N 0.741 120.942 120.200 0.001 0.000 2.392 741 E HA 0.195 4.545 4.350 -0.001 0.000 0.269 741 E C -0.753 175.851 176.600 0.006 0.000 0.924 741 E CA -0.551 55.850 56.400 0.001 0.000 0.784 741 E CB 1.409 31.110 29.700 0.001 0.000 1.292 741 E HN 0.207 nan 8.360 nan 0.000 0.447 742 N N 0.633 119.339 118.700 0.009 0.000 2.806 742 N HA -0.251 4.489 4.740 -0.001 0.000 0.248 742 N C -0.190 175.333 175.510 0.023 0.000 1.081 742 N CA 0.497 53.556 53.050 0.015 0.000 0.680 742 N CB -0.683 37.811 38.487 0.013 0.000 0.941 742 N HN 0.418 nan 8.380 nan 0.000 0.554 743 A N 0.342 123.176 122.820 0.024 0.000 2.013 743 A HA 0.180 4.500 4.320 -0.001 0.000 0.204 743 A C 1.772 179.403 177.584 0.078 0.000 1.262 743 A CA 0.361 52.421 52.037 0.039 0.000 0.800 743 A CB -0.124 18.886 19.000 0.016 0.000 0.909 743 A HN 0.408 nan 8.150 nan 0.000 0.472 744 L N -0.138 121.124 121.223 0.066 0.000 2.129 744 L HA -0.171 4.168 4.340 -0.001 0.000 0.212 744 L C 2.251 179.206 176.870 0.141 0.000 1.087 744 L CA 1.533 56.446 54.840 0.122 0.000 0.757 744 L CB -0.145 41.961 42.059 0.077 0.000 0.896 744 L HN 0.507 nan 8.230 nan 0.000 0.434 745 L N -0.358 120.914 121.223 0.082 0.000 1.961 745 L HA -0.275 4.064 4.340 -0.001 0.000 0.210 745 L C 2.869 179.777 176.870 0.064 0.000 1.072 745 L CA 1.694 56.569 54.840 0.058 0.000 0.749 745 L CB -0.374 41.707 42.059 0.037 0.000 0.889 745 L HN 0.318 nan 8.230 nan 0.000 0.432 746 R N -1.211 119.331 120.500 0.070 0.000 2.112 746 R HA -0.305 4.034 4.340 -0.001 0.000 0.242 746 R C 2.392 178.751 176.300 0.097 0.000 1.137 746 R CA 2.479 58.619 56.100 0.068 0.000 0.944 746 R CB -0.758 29.582 30.300 0.068 0.000 0.857 746 R HN 0.422 nan 8.270 nan 0.000 0.435 747 Y N 1.297 121.597 120.300 -0.000 0.000 2.081 747 Y HA -0.242 4.308 4.550 -0.000 0.000 0.280 747 Y C 1.894 177.794 175.900 -0.000 0.000 1.163 747 Y CA 1.928 60.028 58.100 -0.000 0.000 1.135 747 Y CB -0.488 37.971 38.460 -0.000 0.000 0.970 747 Y HN 0.082 nan 8.280 nan 0.000 0.498 748 L N -0.251 120.927 121.223 -0.076 0.000 2.362 748 L HA -0.164 4.175 4.340 -0.001 0.000 0.219 748 L C 1.834 178.630 176.870 -0.122 0.000 1.134 748 L CA 0.638 55.379 54.840 -0.165 0.000 0.807 748 L CB -0.415 41.618 42.059 -0.044 0.000 0.927 748 L HN 0.273 nan 8.230 nan 0.000 0.447 749 L N -0.775 120.407 121.223 -0.068 0.000 2.611 749 L HA 0.050 4.389 4.340 -0.001 0.000 0.229 749 L C 0.444 177.280 176.870 -0.058 0.000 1.137 749 L CA 0.331 55.142 54.840 -0.048 0.000 0.901 749 L CB 0.011 42.061 42.059 -0.015 0.000 1.098 749 L HN 0.157 nan 8.230 nan 0.000 0.456 750 D N 1.061 121.400 120.400 -0.101 0.000 2.891 750 D HA 0.129 4.768 4.640 -0.001 0.000 0.312 750 D C 0.428 176.654 176.300 -0.124 0.000 1.354 750 D CA 0.224 54.171 54.000 -0.087 0.000 0.838 750 D CB 0.539 41.310 40.800 -0.049 0.000 1.117 750 D HN 0.383 nan 8.370 nan 0.000 0.473 751 K N -1.339 118.984 120.400 -0.128 0.000 2.908 751 K HA 0.016 4.335 4.320 -0.001 0.000 0.111 751 K C 0.019 176.559 176.600 -0.100 0.000 1.121 751 K CA -0.348 55.866 56.287 -0.121 0.000 1.042 751 K CB -0.530 31.863 32.500 -0.179 0.000 0.983 751 K HN -0.268 nan 8.250 nan 0.000 0.347 752 D N 1.745 122.095 120.400 -0.082 0.000 2.390 752 D HA -0.107 4.532 4.640 -0.001 0.000 0.235 752 D C 0.508 176.781 176.300 -0.044 0.000 1.040 752 D CA 0.780 54.743 54.000 -0.062 0.000 0.923 752 D CB 0.373 41.143 40.800 -0.050 0.000 0.886 752 D HN 0.422 nan 8.370 nan 0.000 0.532 753 D N 0.397 120.771 120.400 -0.043 0.000 2.128 753 D HA -0.113 4.526 4.640 -0.001 0.000 0.213 753 D C 0.696 176.979 176.300 -0.028 0.000 0.983 753 D CA 2.087 56.068 54.000 -0.031 0.000 0.889 753 D CB 0.137 40.920 40.800 -0.028 0.000 1.018 753 D HN 0.276 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 -0.001 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