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 1du1_1_A DATA FIRST_RESID 1 DATA SEQUENCE TSAQKAKAEE RKRRKMSRGL 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 1 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1 T C 0.000 174.700 174.700 -0.000 0.000 1.109 1 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 1 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 2 S N 2.055 117.755 115.700 -0.000 0.000 2.348 2 S HA -0.266 4.204 4.470 -0.000 0.000 0.221 2 S C 1.893 176.493 174.600 -0.000 0.000 1.033 2 S CA 2.873 61.073 58.200 -0.000 0.000 1.010 2 S CB -0.523 62.677 63.200 -0.000 0.000 0.891 2 S HN 0.262 8.572 8.310 -0.000 0.000 0.442 3 A N 0.322 123.142 122.820 -0.000 0.000 1.902 3 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 3 A C 2.683 180.267 177.584 -0.000 0.000 1.181 3 A CA 2.549 54.586 52.037 -0.000 0.000 0.623 3 A CB -0.842 18.158 19.000 -0.000 0.000 0.818 3 A HN -0.014 8.136 8.150 -0.000 0.000 0.443 4 Q N -1.491 118.309 119.800 -0.000 0.000 2.135 4 Q HA -0.348 3.992 4.340 -0.000 0.000 0.204 4 Q C 2.251 178.251 176.000 -0.000 0.000 0.981 4 Q CA 2.898 58.701 55.803 -0.000 0.000 0.856 4 Q CB -0.233 28.505 28.738 -0.000 0.000 0.902 4 Q HN -0.495 7.775 8.270 -0.000 0.000 0.425 5 K N -1.860 118.540 120.400 -0.000 0.000 2.211 5 K HA -0.204 4.116 4.320 -0.000 0.000 0.203 5 K C 1.721 178.321 176.600 -0.000 0.000 1.050 5 K CA 2.126 58.413 56.287 -0.000 0.000 0.945 5 K CB -0.046 32.454 32.500 -0.000 0.000 0.732 5 K HN -0.480 7.662 8.250 -0.000 0.108 0.451 6 A N -0.728 122.092 122.820 -0.000 0.000 1.940 6 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 6 A C 1.364 178.948 177.584 -0.000 0.000 1.176 6 A CA 3.071 55.108 52.037 -0.000 0.000 0.631 6 A CB -0.475 18.525 19.000 -0.000 0.000 0.814 6 A HN -0.218 7.776 8.150 -0.000 0.156 0.446 7 K N -4.262 116.138 120.400 -0.000 0.000 2.155 7 K HA -0.249 4.071 4.320 -0.000 0.000 0.203 7 K C -0.032 176.568 176.600 -0.000 0.000 1.052 7 K CA 2.311 58.597 56.287 -0.000 0.000 0.948 7 K CB 0.123 32.623 32.500 -0.000 0.000 0.728 7 K HN -0.586 7.653 8.250 -0.000 0.011 0.448 8 A N -3.585 119.235 122.820 -0.000 0.000 2.579 8 A HA 0.130 4.450 4.320 -0.000 0.000 0.273 8 A C -0.658 176.926 177.584 -0.000 0.000 1.363 8 A CA 0.303 52.340 52.037 -0.000 0.000 0.953 8 A CB -1.137 17.863 19.000 -0.000 0.000 1.034 8 A HN -0.606 7.414 8.150 -0.000 0.130 0.536 9 E N -1.502 118.698 120.200 -0.000 0.000 2.314 9 E HA -0.063 4.287 4.350 -0.000 0.000 0.216 9 E C 0.286 176.886 176.600 -0.000 0.000 1.048 9 E CA 0.334 56.734 56.400 -0.000 0.000 1.575 9 E CB 1.007 30.707 29.700 -0.000 0.000 3.354 9 E HN -0.340 7.897 8.360 -0.000 0.123 1.075 10 E N 3.308 123.508 120.200 -0.000 0.000 2.379 10 E HA -0.077 4.273 4.350 -0.000 0.000 0.209 10 E C -0.576 176.024 176.600 -0.000 0.000 1.284 10 E CA -0.611 55.789 56.400 -0.000 0.000 1.333 10 E CB -0.769 28.931 29.700 -0.000 0.000 1.307 10 E HN 0.334 8.585 8.360 -0.000 0.109 0.441 11 R N -0.633 119.867 120.500 -0.000 0.000 2.090 11 R HA -0.250 4.090 4.340 -0.000 0.000 0.228 11 R C 0.595 176.895 176.300 -0.000 0.000 1.110 11 R CA 1.870 57.970 56.100 -0.000 0.000 0.973 11 R CB 0.482 30.782 30.300 -0.000 0.000 0.869 11 R HN -0.120 8.011 8.270 -0.000 0.139 0.440 12 K N -1.858 118.542 120.400 -0.000 0.000 2.102 12 K HA 0.020 4.340 4.320 -0.000 0.000 0.244 12 K C -0.958 175.642 176.600 -0.000 0.000 1.021 12 K CA -0.466 55.821 56.287 -0.000 0.000 0.913 12 K CB 0.892 33.392 32.500 -0.000 0.000 1.062 12 K HN -0.692 7.558 8.250 -0.000 0.000 0.485 13 R N -5.340 115.160 120.500 -0.000 0.000 3.184 13 R HA -0.387 3.953 4.340 -0.000 0.000 0.242 13 R C 0.029 176.329 176.300 -0.000 0.000 0.907 13 R CA 0.764 56.864 56.100 -0.000 0.000 0.618 13 R CB -1.886 28.414 30.300 -0.000 0.000 1.016 13 R HN 0.517 8.787 8.270 -0.000 0.000 0.469 14 R N 1.717 122.217 120.500 -0.000 0.000 4.432 14 R HA -0.205 4.135 4.340 -0.000 0.000 0.165 14 R C -0.459 175.841 176.300 -0.000 0.000 1.929 14 R CA -0.543 55.557 56.100 -0.000 0.000 1.469 14 R CB -2.147 28.153 30.300 -0.000 0.000 1.368 14 R HN 0.273 8.548 8.270 -0.000 -0.006 0.811 15 K N 0.111 120.511 120.400 -0.000 0.000 5.934 15 K HA -0.366 3.954 4.320 -0.000 0.000 0.500 15 K C -0.359 176.241 176.600 -0.000 0.000 1.231 15 K CA 0.483 56.770 56.287 -0.000 0.000 1.388 15 K CB -0.760 31.740 32.500 -0.000 0.000 1.841 15 K HN 0.584 8.765 8.250 -0.000 0.069 0.357 16 M N 2.046 121.646 119.600 -0.000 0.000 2.099 16 M HA -0.219 4.261 4.480 -0.000 0.000 0.249 16 M C 1.894 178.194 176.300 -0.000 0.000 1.211 16 M CA 0.621 55.921 55.300 -0.000 0.000 1.056 16 M CB 0.332 32.932 32.600 -0.000 0.000 1.300 16 M HN -0.040 8.250 8.290 -0.000 0.000 0.397 17 S N 0.964 116.664 115.700 -0.000 0.000 3.456 17 S HA -0.104 4.366 4.470 -0.000 0.000 0.229 17 S C -1.118 173.482 174.600 -0.000 0.000 1.416 17 S CA 0.543 58.743 58.200 -0.000 0.000 1.197 17 S CB -0.825 62.375 63.200 -0.000 0.000 1.201 17 S HN 0.275 8.585 8.310 -0.000 0.000 0.479 18 R N 2.351 122.851 120.500 -0.000 0.000 2.797 18 R HA 0.161 4.501 4.340 -0.000 0.000 0.274 18 R C -0.081 176.219 176.300 -0.000 0.000 1.652 18 R CA -0.326 55.774 56.100 -0.000 0.000 1.175 18 R CB 1.466 31.766 30.300 -0.000 0.000 1.283 18 R HN -0.338 7.846 8.270 -0.000 0.086 0.513 19 G N 4.655 113.455 108.800 -0.000 0.000 3.084 19 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.254 19 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.254 19 G C -0.276 174.624 174.900 -0.000 0.000 0.834 19 G CA 0.159 45.258 45.100 -0.000 0.000 1.999 19 G HN 0.440 8.730 8.290 -0.000 0.000 0.611 20 L N 0.000 121.223 121.223 -0.000 0.000 0.000 20 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 20 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 20 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 20 L HN 0.000 8.145 8.230 -0.000 0.085 0.000