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_F 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 0.000 174.899 174.900 -0.002 0.000 0.946 1039 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 1040 A N -0.362 122.450 122.820 -0.014 0.000 2.520 1040 A HA 0.942 5.262 4.320 0.000 0.000 0.298 1040 A C -0.628 176.948 177.584 -0.013 0.000 1.051 1040 A CA 0.394 52.432 52.037 0.003 0.000 0.690 1040 A CB 1.505 20.503 19.000 -0.002 0.000 1.281 1040 A HN 1.896 nan 8.150 nan 0.000 0.402 1041 A N 0.749 123.592 122.820 0.038 0.000 2.350 1041 A HA 1.006 5.326 4.320 0.000 0.000 0.324 1041 A C 0.363 178.004 177.584 0.094 0.000 1.118 1041 A CA 0.077 52.134 52.037 0.034 0.000 0.783 1041 A CB 1.126 20.144 19.000 0.031 0.000 1.236 1041 A HN 2.841 nan 8.150 nan 0.000 0.457 1042 G N -0.231 108.606 108.800 0.062 0.000 2.347 1042 G HA2 0.443 4.403 3.960 0.000 0.000 0.477 1042 G HA3 0.443 4.403 3.960 0.000 0.000 0.477 1042 G C 0.555 175.502 174.900 0.080 0.000 1.349 1042 G CA -0.025 45.149 45.100 0.124 0.000 1.000 1042 G HN 1.566 nan 8.290 nan 0.000 0.605 1043 G N -0.692 108.172 108.800 0.106 0.000 2.484 1043 G HA2 0.061 4.022 3.960 0.000 0.000 0.218 1043 G HA3 0.061 4.022 3.960 0.000 0.000 0.218 1043 G C 1.388 176.299 174.900 0.018 0.000 1.130 1043 G CA 1.939 47.066 45.100 0.046 0.000 0.784 1043 G HN 1.281 nan 8.290 nan 0.000 0.543 1044 H N 1.033 120.067 119.070 -0.061 0.000 2.462 1044 H HA -0.030 4.526 4.556 0.000 0.000 0.292 1044 H C 0.503 175.791 175.328 -0.068 0.000 1.049 1044 H CA 1.439 57.441 56.048 -0.077 0.000 1.334 1044 H CB -0.832 28.895 29.762 -0.057 0.000 1.404 1044 H HN 0.232 nan 8.280 nan 0.000 0.544 1045 T N -0.432 113.706 114.554 -0.694 0.000 3.375 1045 T HA 0.771 5.121 4.350 0.000 0.000 0.363 1045 T C -0.100 174.456 174.700 -0.239 0.000 1.837 1045 T CA -0.332 61.471 62.100 -0.496 0.000 1.445 1045 T CB 0.348 68.859 68.868 -0.595 0.000 1.089 1045 T HN 0.597 nan 8.240 nan 0.000 0.722 1046 A N 1.177 123.903 122.820 -0.156 0.000 2.355 1046 A HA 0.737 5.057 4.320 0.000 0.000 0.324 1046 A C 1.242 178.765 177.584 -0.101 0.000 1.117 1046 A CA -0.634 51.351 52.037 -0.086 0.000 0.785 1046 A CB 1.599 20.585 19.000 -0.024 0.000 1.254 1046 A HN 0.466 nan 8.150 nan 0.000 0.453 1047 T N 0.121 114.597 114.554 -0.129 0.000 2.951 1047 T HA 0.017 4.368 4.350 0.000 0.000 0.268 1047 T C 0.292 174.667 174.700 -0.542 0.000 1.073 1047 T CA 1.728 63.641 62.100 -0.312 0.000 1.134 1047 T CB -0.380 68.291 68.868 -0.328 0.000 0.884 1047 T HN 0.739 nan 8.240 nan 0.000 0.479 1048 H N 0.084 119.173 119.070 0.032 0.000 2.771 1048 H HA 0.507 5.063 4.556 0.000 0.000 0.361 1048 H C -0.868 174.524 175.328 0.107 0.000 1.108 1048 H CA -0.915 55.163 56.048 0.051 0.000 1.201 1048 H CB 1.175 30.952 29.762 0.025 0.000 1.681 1048 H HN 0.189 nan 8.280 nan 0.000 0.534 1049 H N 2.085 121.219 119.070 0.106 0.000 2.934 1049 H HA 0.709 5.265 4.556 0.000 0.000 0.340 1049 H C -1.894 173.464 175.328 0.050 0.000 1.008 1049 H CA -0.771 55.312 56.048 0.059 0.000 1.317 1049 H CB 1.065 30.845 29.762 0.030 0.000 1.670 1049 H HN 0.822 nan 8.280 nan 0.000 0.516 1050 A N 3.743 126.332 122.820 -0.385 0.000 2.455 1050 A HA 0.575 4.895 4.320 0.000 0.000 0.300 1050 A C -1.109 176.290 177.584 -0.309 0.000 1.040 1050 A CA -0.275 51.556 52.037 -0.344 0.000 0.697 1050 A CB 1.617 20.536 19.000 -0.135 0.000 1.265 1050 A HN 0.735 nan 8.150 nan 0.000 0.407 1051 S N 0.336 115.880 115.700 -0.260 0.000 2.564 1051 S HA 0.932 5.402 4.470 0.000 0.000 0.274 1051 S C -0.576 173.981 174.600 -0.073 0.000 1.124 1051 S CA -0.153 57.968 58.200 -0.131 0.000 0.869 1051 S CB 1.815 64.959 63.200 -0.093 0.000 1.105 1051 S HN 2.326 nan 8.310 nan 0.000 0.472 1052 A N 0.974 123.771 122.820 -0.038 0.000 2.449 1052 A HA 0.921 5.241 4.320 0.000 0.000 0.302 1052 A C -0.064 177.514 177.584 -0.011 0.000 1.048 1052 A CA -0.553 51.469 52.037 -0.024 0.000 0.708 1052 A CB 1.217 20.203 19.000 -0.024 0.000 1.274 1052 A HN 1.808 nan 8.150 nan 0.000 0.410 1053 A N 2.792 125.608 122.820 -0.007 0.000 2.371 1053 A HA 0.664 4.984 4.320 0.000 0.000 0.257 1053 A C -1.871 175.712 177.584 -0.002 0.000 1.089 1053 A CA -1.075 50.961 52.037 -0.001 0.000 0.794 1053 A CB -0.630 18.370 19.000 0.001 0.000 1.029 1053 A HN 0.691 nan 8.150 nan 0.000 0.488 1054 P HA 0.410 nan 4.420 nan 0.000 0.262 1054 P C -0.489 176.811 177.300 -0.001 0.000 1.199 1054 P CA 0.431 63.532 63.100 0.000 0.000 0.763 1054 P CB 0.705 32.406 31.700 0.002 0.000 0.790 1055 A N 3.701 126.520 122.820 -0.002 0.000 2.594 1055 A HA 0.554 4.874 4.320 0.000 0.000 0.291 1055 A C -0.479 177.103 177.584 -0.002 0.000 1.105 1055 A CA -1.000 51.036 52.037 -0.002 0.000 0.694 1055 A CB 1.457 20.455 19.000 -0.003 0.000 1.291 1055 A HN 0.444 nan 8.150 nan 0.000 0.410 1056 R N 1.678 122.177 120.500 -0.002 0.000 2.296 1056 R HA 0.358 4.698 4.340 0.000 0.000 0.323 1056 R C -1.855 174.444 176.300 -0.003 0.000 1.067 1056 R CA -1.104 54.995 56.100 -0.002 0.000 0.946 1056 R CB 0.060 30.359 30.300 -0.001 0.000 0.991 1056 R HN 0.608 nan 8.270 nan 0.000 0.448 1057 P HA -0.080 nan 4.420 nan 0.000 0.271 1057 P C -1.052 176.246 177.300 -0.003 0.000 1.233 1057 P CA -0.106 62.992 63.100 -0.004 0.000 0.795 1057 P CB 0.571 32.269 31.700 -0.004 0.000 0.936 1058 Q N 0.746 120.544 119.800 -0.004 0.000 2.368 1058 Q HA 0.351 4.691 4.340 0.000 0.000 0.263 1058 Q C -1.693 174.305 176.000 -0.003 0.000 1.009 1058 Q CA -1.782 54.019 55.803 -0.003 0.000 0.818 1058 Q CB -0.580 28.156 28.738 -0.004 0.000 1.239 1058 Q HN 0.409 nan 8.270 nan 0.000 0.464 1059 P HA 0.000 nan 4.420 nan 0.000 0.216 1059 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1059 P CB 0.000 31.698 31.700 -0.002 0.000 0.726