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_J 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 1.242 121.643 120.400 0.001 0.000 2.446 740 K HA 0.263 4.578 4.320 -0.008 0.000 0.203 740 K C 0.072 176.671 176.600 -0.002 0.000 1.027 740 K CA 0.329 56.615 56.287 -0.001 0.000 1.166 740 K CB 0.598 33.096 32.500 -0.004 0.000 0.869 740 K HN 0.679 nan 8.250 nan 0.000 0.504 741 E N 0.746 120.946 120.200 0.001 0.000 2.392 741 E HA 0.194 4.539 4.350 -0.008 0.000 0.269 741 E C -0.745 175.859 176.600 0.006 0.000 0.924 741 E CA -0.551 55.850 56.400 0.001 0.000 0.784 741 E CB 1.407 31.107 29.700 0.001 0.000 1.292 741 E HN 0.206 nan 8.360 nan 0.000 0.447 742 N N 0.629 119.334 118.700 0.008 0.000 2.806 742 N HA -0.251 4.484 4.740 -0.008 0.000 0.248 742 N C -0.198 175.326 175.510 0.023 0.000 1.081 742 N CA 0.494 53.553 53.050 0.015 0.000 0.680 742 N CB -0.685 37.810 38.487 0.013 0.000 0.941 742 N HN 0.417 nan 8.380 nan 0.000 0.554 743 A N 0.367 123.202 122.820 0.024 0.000 2.013 743 A HA 0.180 4.495 4.320 -0.008 0.000 0.204 743 A C 1.776 179.407 177.584 0.078 0.000 1.262 743 A CA 0.353 52.414 52.037 0.039 0.000 0.800 743 A CB -0.123 18.886 19.000 0.015 0.000 0.909 743 A HN 0.407 nan 8.150 nan 0.000 0.472 744 L N -0.134 121.129 121.223 0.065 0.000 2.129 744 L HA -0.174 4.162 4.340 -0.008 0.000 0.212 744 L C 2.258 179.213 176.870 0.142 0.000 1.087 744 L CA 1.545 56.458 54.840 0.122 0.000 0.757 744 L CB -0.147 41.958 42.059 0.077 0.000 0.896 744 L HN 0.509 nan 8.230 nan 0.000 0.434 745 L N -0.349 120.924 121.223 0.083 0.000 1.961 745 L HA -0.279 4.056 4.340 -0.008 0.000 0.210 745 L C 2.868 179.777 176.870 0.065 0.000 1.072 745 L CA 1.712 56.587 54.840 0.059 0.000 0.749 745 L CB -0.381 41.700 42.059 0.037 0.000 0.889 745 L HN 0.318 nan 8.230 nan 0.000 0.432 746 R N -1.208 119.334 120.500 0.071 0.000 2.112 746 R HA -0.309 4.026 4.340 -0.008 0.000 0.242 746 R C 2.393 178.752 176.300 0.099 0.000 1.137 746 R CA 2.515 58.656 56.100 0.069 0.000 0.944 746 R CB -0.769 29.572 30.300 0.068 0.000 0.857 746 R HN 0.430 nan 8.270 nan 0.000 0.435 747 Y N 1.247 121.547 120.300 -0.000 0.000 2.114 747 Y HA -0.233 4.317 4.550 -0.000 0.000 0.282 747 Y C 1.884 177.784 175.900 -0.000 0.000 1.165 747 Y CA 1.900 60.000 58.100 -0.000 0.000 1.148 747 Y CB -0.454 38.006 38.460 -0.000 0.000 0.972 747 Y HN 0.084 nan 8.280 nan 0.000 0.504 748 L N -0.245 120.939 121.223 -0.066 0.000 2.362 748 L HA -0.156 4.180 4.340 -0.008 0.000 0.219 748 L C 1.797 178.595 176.870 -0.121 0.000 1.134 748 L CA 0.605 55.349 54.840 -0.160 0.000 0.807 748 L CB -0.393 41.641 42.059 -0.041 0.000 0.927 748 L HN 0.271 nan 8.230 nan 0.000 0.447 749 L N -0.783 120.400 121.223 -0.068 0.000 2.611 749 L HA 0.051 4.387 4.340 -0.008 0.000 0.229 749 L C 0.430 177.265 176.870 -0.058 0.000 1.137 749 L CA 0.334 55.145 54.840 -0.047 0.000 0.901 749 L CB 0.014 42.064 42.059 -0.015 0.000 1.098 749 L HN 0.155 nan 8.230 nan 0.000 0.456 750 D N 1.077 121.416 120.400 -0.102 0.000 2.891 750 D HA 0.130 4.765 4.640 -0.008 0.000 0.332 750 D C 0.420 176.645 176.300 -0.126 0.000 1.369 750 D CA 0.223 54.170 54.000 -0.088 0.000 0.827 750 D CB 0.539 41.309 40.800 -0.049 0.000 1.141 750 D HN 0.382 nan 8.370 nan 0.000 0.464 751 K N -1.332 118.991 120.400 -0.129 0.000 2.908 751 K HA 0.015 4.330 4.320 -0.008 0.000 0.111 751 K C 0.014 176.553 176.600 -0.102 0.000 1.121 751 K CA -0.349 55.865 56.287 -0.123 0.000 1.042 751 K CB -0.539 31.852 32.500 -0.181 0.000 0.983 751 K HN -0.266 nan 8.250 nan 0.000 0.347 752 D N 1.735 122.086 120.400 -0.083 0.000 2.390 752 D HA -0.108 4.528 4.640 -0.008 0.000 0.235 752 D C 0.511 176.784 176.300 -0.045 0.000 1.040 752 D CA 0.783 54.746 54.000 -0.062 0.000 0.923 752 D CB 0.374 41.144 40.800 -0.050 0.000 0.886 752 D HN 0.422 nan 8.370 nan 0.000 0.532 753 D N 0.410 120.784 120.400 -0.044 0.000 2.128 753 D HA -0.114 4.522 4.640 -0.008 0.000 0.213 753 D C 0.701 176.984 176.300 -0.029 0.000 0.983 753 D CA 2.089 56.070 54.000 -0.031 0.000 0.889 753 D CB 0.138 40.921 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 4.345 4.350 -0.008 0.000 0.228 754 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 754 T CB 0.000 68.851 68.868 -0.029 0.000 0.612 754 T HN 0.000 nan 8.240 nan 0.000 0.658