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_I 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 1.237 121.638 120.400 0.001 0.000 2.446 740 K HA 0.262 4.581 4.320 -0.000 0.000 0.203 740 K C 0.073 176.671 176.600 -0.002 0.000 1.027 740 K CA 0.332 56.618 56.287 -0.001 0.000 1.166 740 K CB 0.594 33.092 32.500 -0.004 0.000 0.869 740 K HN 0.676 nan 8.250 nan 0.000 0.504 741 E N 0.745 120.946 120.200 0.001 0.000 2.392 741 E HA 0.195 4.545 4.350 -0.000 0.000 0.269 741 E C -0.744 175.859 176.600 0.006 0.000 0.924 741 E CA -0.553 55.848 56.400 0.001 0.000 0.784 741 E CB 1.406 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 0.655 119.360 118.700 0.008 0.000 2.806 742 N HA -0.250 4.489 4.740 -0.000 0.000 0.248 742 N C -0.205 175.318 175.510 0.022 0.000 1.081 742 N CA 0.500 53.559 53.050 0.014 0.000 0.680 742 N CB -0.686 37.809 38.487 0.013 0.000 0.941 742 N HN 0.416 nan 8.380 nan 0.000 0.554 743 A N 0.327 123.161 122.820 0.024 0.000 2.026 743 A HA 0.183 4.503 4.320 -0.000 0.000 0.201 743 A C 1.764 179.393 177.584 0.075 0.000 1.318 743 A CA 0.329 52.389 52.037 0.038 0.000 0.857 743 A CB -0.096 18.913 19.000 0.015 0.000 0.939 743 A HN 0.409 nan 8.150 nan 0.000 0.476 744 L N -0.158 121.103 121.223 0.062 0.000 2.129 744 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 744 L C 2.247 179.199 176.870 0.138 0.000 1.087 744 L CA 1.495 56.404 54.840 0.116 0.000 0.757 744 L CB -0.147 41.955 42.059 0.073 0.000 0.896 744 L HN 0.504 nan 8.230 nan 0.000 0.434 745 L N -0.337 120.935 121.223 0.081 0.000 1.961 745 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 745 L C 2.874 179.782 176.870 0.064 0.000 1.072 745 L CA 1.699 56.573 54.840 0.058 0.000 0.749 745 L CB -0.377 41.704 42.059 0.037 0.000 0.889 745 L HN 0.318 nan 8.230 nan 0.000 0.432 746 R N -1.207 119.335 120.500 0.069 0.000 2.112 746 R HA -0.309 4.031 4.340 -0.000 0.000 0.242 746 R C 2.393 178.750 176.300 0.096 0.000 1.137 746 R CA 2.513 58.654 56.100 0.067 0.000 0.944 746 R CB -0.779 29.561 30.300 0.067 0.000 0.857 746 R HN 0.421 nan 8.270 nan 0.000 0.435 747 Y N 1.264 121.564 120.300 -0.000 0.000 2.114 747 Y HA -0.241 4.309 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 1.923 60.023 58.100 -0.000 0.000 1.148 747 Y CB -0.456 38.004 38.460 -0.000 0.000 0.972 747 Y HN 0.088 nan 8.280 nan 0.000 0.504 748 L N -0.318 120.870 121.223 -0.059 0.000 2.362 748 L HA -0.161 4.179 4.340 -0.000 0.000 0.219 748 L C 1.851 178.651 176.870 -0.116 0.000 1.134 748 L CA 0.623 55.373 54.840 -0.149 0.000 0.807 748 L CB -0.397 41.642 42.059 -0.034 0.000 0.927 748 L HN 0.266 nan 8.230 nan 0.000 0.447 749 L N -0.716 120.469 121.223 -0.063 0.000 2.627 749 L HA 0.037 4.376 4.340 -0.000 0.000 0.232 749 L C 0.408 177.244 176.870 -0.057 0.000 1.150 749 L CA 0.367 55.180 54.840 -0.045 0.000 0.917 749 L CB -0.018 42.033 42.059 -0.014 0.000 1.104 749 L HN 0.166 nan 8.230 nan 0.000 0.445 750 D N 1.030 121.369 120.400 -0.100 0.000 2.891 750 D HA 0.130 4.769 4.640 -0.000 0.000 0.332 750 D C 0.410 176.634 176.300 -0.126 0.000 1.369 750 D CA 0.218 54.164 54.000 -0.089 0.000 0.827 750 D CB 0.535 41.303 40.800 -0.054 0.000 1.141 750 D HN 0.383 nan 8.370 nan 0.000 0.464 751 K N -1.333 118.990 120.400 -0.128 0.000 2.908 751 K HA 0.013 4.333 4.320 -0.000 0.000 0.111 751 K C 0.011 176.551 176.600 -0.099 0.000 1.121 751 K CA -0.349 55.865 56.287 -0.121 0.000 1.042 751 K CB -0.546 31.845 32.500 -0.180 0.000 0.983 751 K HN -0.264 nan 8.250 nan 0.000 0.347 752 D N 1.733 122.085 120.400 -0.081 0.000 2.390 752 D HA -0.106 4.534 4.640 -0.000 0.000 0.235 752 D C 0.510 176.784 176.300 -0.044 0.000 1.040 752 D CA 0.779 54.742 54.000 -0.060 0.000 0.923 752 D CB 0.374 41.145 40.800 -0.048 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 4.527 4.640 -0.000 0.000 0.213 753 D C 0.694 176.977 176.300 -0.028 0.000 0.983 753 D CA 2.098 56.079 54.000 -0.031 0.000 0.889 753 D CB 0.143 40.926 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 4.350 4.350 -0.000 0.000 0.228 754 T CA 0.000 62.085 62.100 -0.024 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