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 3gme_1_D 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 0.000 174.909 174.900 0.015 0.000 0.946 1039 G CA 0.000 45.103 45.100 0.005 0.000 0.502 1040 A N -0.862 121.959 122.820 0.002 0.000 2.599 1040 A HA 0.986 5.306 4.320 0.000 0.000 0.290 1040 A C -0.950 176.612 177.584 -0.036 0.000 1.101 1040 A CA 0.456 52.504 52.037 0.018 0.000 0.674 1040 A CB 0.866 19.926 19.000 0.101 0.000 1.277 1040 A HN 1.957 nan 8.150 nan 0.000 0.419 1041 A N -0.638 122.177 122.820 -0.009 0.000 2.386 1041 A HA 1.064 5.384 4.320 0.000 0.000 0.308 1041 A C 0.433 177.997 177.584 -0.034 0.000 1.128 1041 A CA 0.117 52.131 52.037 -0.038 0.000 0.789 1041 A CB 1.256 20.253 19.000 -0.006 0.000 1.325 1041 A HN 2.923 nan 8.150 nan 0.000 0.437 1042 G N -0.993 107.773 108.800 -0.056 0.000 2.343 1042 G HA2 0.423 4.383 3.960 0.000 0.000 0.562 1042 G HA3 0.423 4.383 3.960 0.000 0.000 0.562 1042 G C 0.664 175.527 174.900 -0.062 0.000 1.269 1042 G CA 0.120 45.215 45.100 -0.008 0.000 1.011 1042 G HN 1.734 nan 8.290 nan 0.000 0.498 1043 G N -0.724 108.078 108.800 0.004 0.000 2.448 1043 G HA2 0.060 4.020 3.960 0.000 0.000 0.218 1043 G HA3 0.060 4.020 3.960 0.000 0.000 0.218 1043 G C 1.377 176.248 174.900 -0.048 0.000 1.135 1043 G CA 1.933 47.022 45.100 -0.020 0.000 0.784 1043 G HN 1.316 nan 8.290 nan 0.000 0.543 1044 H N -0.661 118.378 119.070 -0.052 0.000 2.462 1044 H HA 0.020 4.576 4.556 0.000 0.000 0.292 1044 H C 1.732 177.031 175.328 -0.049 0.000 1.049 1044 H CA 1.516 57.528 56.048 -0.060 0.000 1.334 1044 H CB -0.464 29.271 29.762 -0.046 0.000 1.404 1044 H HN 0.203 nan 8.280 nan 0.000 0.544 1045 T N 0.403 114.559 114.554 -0.664 0.000 3.144 1045 T HA 0.415 4.765 4.350 0.000 0.000 0.249 1045 T C 0.633 175.211 174.700 -0.204 0.000 1.089 1045 T CA 0.193 62.021 62.100 -0.453 0.000 0.989 1045 T CB -0.948 67.609 68.868 -0.519 0.000 0.992 1045 T HN 0.562 nan 8.240 nan 0.000 0.540 1046 A N 0.617 123.349 122.820 -0.146 0.000 2.511 1046 A HA 0.377 4.697 4.320 0.000 0.000 0.242 1046 A C 1.568 179.118 177.584 -0.057 0.000 1.069 1046 A CA 0.087 52.086 52.037 -0.064 0.000 0.763 1046 A CB 0.166 19.154 19.000 -0.021 0.000 1.001 1046 A HN 0.476 nan 8.150 nan 0.000 0.498 1047 T N 1.802 116.327 114.554 -0.048 0.000 2.770 1047 T HA 0.003 4.353 4.350 0.000 0.000 0.263 1047 T C 0.377 174.894 174.700 -0.305 0.000 1.039 1047 T CA 1.770 63.770 62.100 -0.166 0.000 1.142 1047 T CB -0.303 68.475 68.868 -0.150 0.000 0.868 1047 T HN 0.804 nan 8.240 nan 0.000 0.435 1048 H N 0.087 119.178 119.070 0.035 0.000 2.524 1048 H HA 0.612 5.168 4.556 0.000 0.000 0.353 1048 H C -0.424 174.974 175.328 0.117 0.000 1.136 1048 H CA -0.755 55.326 56.048 0.055 0.000 1.193 1048 H CB 1.145 30.925 29.762 0.029 0.000 1.558 1048 H HN 0.205 nan 8.280 nan 0.000 0.515 1049 H N 1.219 120.350 119.070 0.102 0.000 2.954 1049 H HA 0.696 5.252 4.556 0.000 0.000 0.361 1049 H C -1.888 173.469 175.328 0.048 0.000 1.122 1049 H CA -0.868 55.214 56.048 0.058 0.000 1.217 1049 H CB 1.523 31.303 29.762 0.030 0.000 1.776 1049 H HN 0.814 nan 8.280 nan 0.000 0.533 1050 A N 3.110 125.582 122.820 -0.580 0.000 2.488 1050 A HA 0.520 4.840 4.320 0.000 0.000 0.295 1050 A C -1.183 176.111 177.584 -0.482 0.000 1.045 1050 A CA -0.223 51.524 52.037 -0.483 0.000 0.703 1050 A CB 1.548 20.439 19.000 -0.182 0.000 1.271 1050 A HN 0.719 nan 8.150 nan 0.000 0.400 1051 S N 0.527 116.012 115.700 -0.358 0.000 2.570 1051 S HA 0.948 5.418 4.470 0.000 0.000 0.286 1051 S C -0.492 174.065 174.600 -0.071 0.000 1.099 1051 S CA -0.165 57.944 58.200 -0.152 0.000 0.913 1051 S CB 1.943 65.115 63.200 -0.048 0.000 1.085 1051 S HN 2.341 nan 8.310 nan 0.000 0.480 1052 A N 1.006 123.807 122.820 -0.031 0.000 2.455 1052 A HA 0.893 5.213 4.320 0.000 0.000 0.300 1052 A C -0.075 177.507 177.584 -0.003 0.000 1.040 1052 A CA -0.538 51.488 52.037 -0.018 0.000 0.697 1052 A CB 1.119 20.106 19.000 -0.021 0.000 1.265 1052 A HN 1.744 nan 8.150 nan 0.000 0.407 1053 A N 2.383 125.203 122.820 0.001 0.000 2.386 1053 A HA 0.659 4.979 4.320 0.000 0.000 0.248 1053 A C -2.150 175.436 177.584 0.003 0.000 1.082 1053 A CA -1.106 50.934 52.037 0.005 0.000 0.789 1053 A CB -0.839 18.165 19.000 0.006 0.000 1.025 1053 A HN 0.615 nan 8.150 nan 0.000 0.490 1054 P HA 0.271 nan 4.420 nan 0.000 0.255 1054 P C -0.514 176.787 177.300 0.001 0.000 1.173 1054 P CA 1.016 64.118 63.100 0.003 0.000 0.780 1054 P CB 0.156 31.859 31.700 0.004 0.000 0.758 1055 A N 3.551 126.371 122.820 -0.000 0.000 2.454 1055 A HA 0.622 4.942 4.320 0.000 0.000 0.302 1055 A C -0.408 177.175 177.584 -0.001 0.000 1.079 1055 A CA -0.887 51.149 52.037 -0.001 0.000 0.731 1055 A CB 1.494 20.493 19.000 -0.003 0.000 1.299 1055 A HN 0.441 nan 8.150 nan 0.000 0.413 1056 R N 1.651 122.150 120.500 -0.001 0.000 2.234 1056 R HA 0.454 4.794 4.340 0.000 0.000 0.324 1056 R C -2.169 174.129 176.300 -0.002 0.000 1.054 1056 R CA -1.194 54.905 56.100 -0.001 0.000 0.912 1056 R CB 0.114 30.414 30.300 -0.001 0.000 1.030 1056 R HN 0.569 nan 8.270 nan 0.000 0.455 1057 P HA 0.052 nan 4.420 nan 0.000 0.269 1057 P C -0.749 176.549 177.300 -0.003 0.000 1.215 1057 P CA -0.028 63.070 63.100 -0.003 0.000 0.780 1057 P CB 0.546 32.245 31.700 -0.003 0.000 0.898 1058 Q N 1.917 121.714 119.800 -0.004 0.000 2.364 1058 Q HA 0.333 4.673 4.340 0.000 0.000 0.267 1058 Q C -1.621 174.378 176.000 -0.003 0.000 0.999 1058 Q CA -1.059 54.742 55.803 -0.003 0.000 0.886 1058 Q CB -1.894 26.841 28.738 -0.004 0.000 1.243 1058 Q HN 0.461 nan 8.270 nan 0.000 0.415 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