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 3h1c_1_U DATA FIRST_RESID 1039 DATA SEQUENCE GAAGGHTATH HASAAPARPQ P 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 1039 G HA2 0.000 nan 3.960 nan 0.000 0.244 1039 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1039 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1039 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 1040 A N 0.104 122.917 122.820 -0.011 0.000 2.340 1040 A HA 1.019 5.339 4.320 -0.000 0.000 0.331 1040 A C 0.218 177.784 177.584 -0.030 0.000 1.140 1040 A CA -0.040 51.998 52.037 0.001 0.000 0.801 1040 A CB 1.732 20.751 19.000 0.032 0.000 1.234 1040 A HN 1.860 nan 8.150 nan 0.000 0.469 1041 A N 0.458 123.281 122.820 0.005 0.000 2.356 1041 A HA 0.997 5.317 4.320 -0.000 0.000 0.323 1041 A C 0.283 177.887 177.584 0.033 0.000 1.119 1041 A CA 0.019 52.053 52.037 -0.005 0.000 0.790 1041 A CB 1.322 20.328 19.000 0.009 0.000 1.273 1041 A HN 2.754 nan 8.150 nan 0.000 0.452 1042 G N -0.646 108.161 108.800 0.011 0.000 2.359 1042 G HA2 0.460 4.419 3.960 -0.000 0.000 0.303 1042 G HA3 0.460 4.419 3.960 -0.000 0.000 0.303 1042 G C 0.567 175.495 174.900 0.047 0.000 1.293 1042 G CA 0.061 45.207 45.100 0.077 0.000 0.964 1042 G HN 1.581 nan 8.290 nan 0.000 0.531 1043 G N -0.760 108.107 108.800 0.111 0.000 2.448 1043 G HA2 0.063 4.023 3.960 -0.000 0.000 0.218 1043 G HA3 0.063 4.023 3.960 -0.000 0.000 0.218 1043 G C 1.337 176.291 174.900 0.089 0.000 1.135 1043 G CA 1.919 47.073 45.100 0.090 0.000 0.784 1043 G HN 1.245 nan 8.290 nan 0.000 0.543 1044 H N 0.613 119.681 119.070 -0.003 0.000 2.535 1044 H HA -0.010 4.546 4.556 -0.000 0.000 0.273 1044 H C 1.614 176.928 175.328 -0.023 0.000 0.983 1044 H CA 1.472 57.505 56.048 -0.025 0.000 1.238 1044 H CB -0.788 28.956 29.762 -0.031 0.000 1.412 1044 H HN 0.297 nan 8.280 nan 0.000 0.562 1045 T N -1.411 112.814 114.554 -0.550 0.000 3.235 1045 T HA 0.541 4.891 4.350 -0.000 0.000 0.251 1045 T C 0.827 175.423 174.700 -0.173 0.000 1.060 1045 T CA -0.011 61.841 62.100 -0.415 0.000 0.949 1045 T CB -0.411 68.208 68.868 -0.416 0.000 1.020 1045 T HN 0.532 nan 8.240 nan 0.000 0.564 1046 A N 1.905 124.667 122.820 -0.096 0.000 2.440 1046 A HA 0.488 4.808 4.320 -0.000 0.000 0.251 1046 A C 1.742 179.302 177.584 -0.039 0.000 1.089 1046 A CA -0.063 51.960 52.037 -0.025 0.000 0.779 1046 A CB 0.300 19.326 19.000 0.043 0.000 1.022 1046 A HN 0.504 nan 8.150 nan 0.000 0.492 1047 T N 0.372 114.899 114.554 -0.046 0.000 2.857 1047 T HA -0.011 4.339 4.350 -0.000 0.000 0.266 1047 T C 0.541 175.057 174.700 -0.307 0.000 1.048 1047 T CA 1.525 63.528 62.100 -0.161 0.000 1.139 1047 T CB -0.405 68.372 68.868 -0.152 0.000 0.874 1047 T HN 0.719 nan 8.240 nan 0.000 0.455 1048 H N 0.528 119.620 119.070 0.035 0.000 2.529 1048 H HA 0.556 5.112 4.556 -0.000 0.000 0.348 1048 H C -0.756 174.629 175.328 0.095 0.000 1.079 1048 H CA -0.832 55.247 56.048 0.051 0.000 1.198 1048 H CB 1.116 30.892 29.762 0.023 0.000 1.521 1048 H HN 0.296 nan 8.280 nan 0.000 0.514 1049 H N 2.245 121.377 119.070 0.103 0.000 2.529 1049 H HA 0.745 5.301 4.556 -0.000 0.000 0.348 1049 H C -1.629 173.733 175.328 0.057 0.000 1.079 1049 H CA -0.878 55.206 56.048 0.061 0.000 1.198 1049 H CB 1.231 31.014 29.762 0.034 0.000 1.521 1049 H HN 0.799 nan 8.280 nan 0.000 0.514 1050 A N 3.817 126.319 122.820 -0.530 0.000 2.455 1050 A HA 0.486 4.806 4.320 -0.000 0.000 0.300 1050 A C -1.164 176.149 177.584 -0.451 0.000 1.040 1050 A CA -0.571 51.230 52.037 -0.394 0.000 0.697 1050 A CB 1.977 20.884 19.000 -0.156 0.000 1.265 1050 A HN 0.558 nan 8.150 nan 0.000 0.407 1051 S N 0.205 115.728 115.700 -0.294 0.000 2.542 1051 S HA 0.866 5.336 4.470 -0.000 0.000 0.293 1051 S C -0.557 174.001 174.600 -0.070 0.000 1.089 1051 S CA 0.216 58.323 58.200 -0.155 0.000 0.961 1051 S CB 1.531 64.686 63.200 -0.074 0.000 1.062 1051 S HN 2.144 nan 8.310 nan 0.000 0.483 1052 A N 2.066 124.861 122.820 -0.041 0.000 2.475 1052 A HA 0.923 5.243 4.320 -0.000 0.000 0.301 1052 A C -0.559 177.019 177.584 -0.009 0.000 1.059 1052 A CA -0.495 51.528 52.037 -0.023 0.000 0.710 1052 A CB 1.466 20.451 19.000 -0.025 0.000 1.288 1052 A HN 1.291 nan 8.150 nan 0.000 0.408 1053 A N 1.967 124.784 122.820 -0.005 0.000 2.325 1053 A HA 0.847 5.167 4.320 -0.000 0.000 0.333 1053 A C -2.408 175.175 177.584 -0.001 0.000 1.155 1053 A CA -1.576 50.461 52.037 -0.000 0.000 0.814 1053 A CB 0.001 19.003 19.000 0.002 0.000 1.206 1053 A HN 0.685 nan 8.150 nan 0.000 0.482 1054 P HA 0.462 nan 4.420 nan 0.000 0.269 1054 P C -0.505 176.795 177.300 -0.000 0.000 1.252 1054 P CA 0.409 63.508 63.100 -0.000 0.000 0.780 1054 P CB 0.655 32.355 31.700 0.001 0.000 0.829 1055 A N 3.649 126.468 122.820 -0.002 0.000 2.594 1055 A HA 0.593 4.913 4.320 -0.000 0.000 0.291 1055 A C -0.360 177.222 177.584 -0.002 0.000 1.105 1055 A CA -1.003 51.033 52.037 -0.002 0.000 0.694 1055 A CB 1.464 20.463 19.000 -0.002 0.000 1.291 1055 A HN 0.420 nan 8.150 nan 0.000 0.410 1056 R N 0.489 120.988 120.500 -0.002 0.000 2.594 1056 R HA 0.427 4.767 4.340 -0.000 0.000 0.272 1056 R C -2.278 174.020 176.300 -0.003 0.000 1.074 1056 R CA -1.089 55.010 56.100 -0.002 0.000 1.105 1056 R CB 0.002 30.301 30.300 -0.001 0.000 1.008 1056 R HN 0.460 nan 8.270 nan 0.000 0.472 1057 P HA 0.008 nan 4.420 nan 0.000 0.276 1057 P C -0.917 176.381 177.300 -0.003 0.000 1.243 1057 P CA -0.403 62.695 63.100 -0.004 0.000 0.768 1057 P CB 0.734 32.432 31.700 -0.004 0.000 0.856 1058 Q N 4.109 123.908 119.800 -0.003 0.000 2.327 1058 Q HA 0.361 4.701 4.340 -0.000 0.000 0.254 1058 Q C -2.028 173.971 176.000 -0.003 0.000 0.952 1058 Q CA -1.188 54.614 55.803 -0.003 0.000 0.884 1058 Q CB -0.302 28.434 28.738 -0.003 0.000 1.224 1058 Q HN 0.358 nan 8.270 nan 0.000 0.422 1059 P HA 0.000 nan 4.420 nan 0.000 0.216 1059 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1059 P CB 0.000 31.699 31.700 -0.002 0.000 0.726