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_E 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 0.000 174.907 174.900 0.012 0.000 0.946 1039 G CA 0.000 45.102 45.100 0.003 0.000 0.502 1040 A N -0.302 122.520 122.820 0.003 0.000 2.594 1040 A HA 1.030 5.350 4.320 -0.000 0.000 0.295 1040 A C -0.381 177.177 177.584 -0.042 0.000 1.071 1040 A CA -0.046 52.003 52.037 0.019 0.000 0.685 1040 A CB 1.593 20.652 19.000 0.098 0.000 1.285 1040 A HN 1.948 nan 8.150 nan 0.000 0.405 1041 A N 0.136 122.942 122.820 -0.023 0.000 2.337 1041 A HA 1.027 5.346 4.320 -0.000 0.000 0.331 1041 A C 0.359 177.902 177.584 -0.069 0.000 1.137 1041 A CA 0.028 52.029 52.037 -0.060 0.000 0.807 1041 A CB 1.298 20.288 19.000 -0.017 0.000 1.250 1041 A HN 2.852 nan 8.150 nan 0.000 0.468 1042 G N -0.723 108.004 108.800 -0.121 0.000 2.361 1042 G HA2 0.455 4.415 3.960 -0.000 0.000 0.331 1042 G HA3 0.455 4.415 3.960 -0.000 0.000 0.331 1042 G C 0.544 175.364 174.900 -0.133 0.000 1.324 1042 G CA 0.011 45.072 45.100 -0.064 0.000 0.984 1042 G HN 1.594 nan 8.290 nan 0.000 0.586 1043 G N -0.696 108.108 108.800 0.007 0.000 2.534 1043 G HA2 0.048 4.008 3.960 -0.000 0.000 0.217 1043 G HA3 0.048 4.008 3.960 -0.000 0.000 0.217 1043 G C 1.326 176.234 174.900 0.013 0.000 1.128 1043 G CA 1.850 46.962 45.100 0.020 0.000 0.784 1043 G HN 1.224 nan 8.290 nan 0.000 0.542 1044 H N 0.449 119.517 119.070 -0.002 0.000 2.502 1044 H HA -0.030 4.526 4.556 -0.000 0.000 0.283 1044 H C 1.577 176.893 175.328 -0.020 0.000 1.015 1044 H CA 1.486 57.522 56.048 -0.020 0.000 1.298 1044 H CB -0.739 29.009 29.762 -0.024 0.000 1.411 1044 H HN 0.315 nan 8.280 nan 0.000 0.556 1045 T N -1.411 112.827 114.554 -0.527 0.000 3.273 1045 T HA 0.599 4.949 4.350 -0.000 0.000 0.254 1045 T C 0.681 175.283 174.700 -0.164 0.000 1.002 1045 T CA -0.119 61.782 62.100 -0.331 0.000 0.913 1045 T CB -0.399 68.227 68.868 -0.404 0.000 1.056 1045 T HN 0.527 nan 8.240 nan 0.000 0.576 1046 A N 0.839 123.598 122.820 -0.102 0.000 2.401 1046 A HA 0.496 4.816 4.320 -0.000 0.000 0.259 1046 A C 1.607 179.162 177.584 -0.050 0.000 1.103 1046 A CA -0.133 51.881 52.037 -0.038 0.000 0.789 1046 A CB 0.486 19.502 19.000 0.025 0.000 1.035 1046 A HN 0.349 nan 8.150 nan 0.000 0.491 1047 T N 1.107 115.624 114.554 -0.062 0.000 2.951 1047 T HA 0.013 4.363 4.350 -0.000 0.000 0.268 1047 T C 0.310 174.752 174.700 -0.428 0.000 1.073 1047 T CA 1.549 63.529 62.100 -0.200 0.000 1.134 1047 T CB -0.366 68.406 68.868 -0.160 0.000 0.884 1047 T HN 0.772 nan 8.240 nan 0.000 0.479 1048 H N 0.094 119.185 119.070 0.035 0.000 2.771 1048 H HA 0.478 5.034 4.556 -0.000 0.000 0.361 1048 H C -0.949 174.435 175.328 0.094 0.000 1.108 1048 H CA -0.902 55.177 56.048 0.051 0.000 1.201 1048 H CB 1.174 30.950 29.762 0.023 0.000 1.681 1048 H HN 0.139 nan 8.280 nan 0.000 0.534 1049 H N 1.998 121.135 119.070 0.110 0.000 2.609 1049 H HA 0.737 5.293 4.556 -0.000 0.000 0.344 1049 H C -1.691 173.671 175.328 0.057 0.000 1.040 1049 H CA -0.847 55.239 56.048 0.063 0.000 1.216 1049 H CB 1.232 31.016 29.762 0.036 0.000 1.529 1049 H HN 0.808 nan 8.280 nan 0.000 0.519 1050 A N 4.171 126.695 122.820 -0.493 0.000 2.476 1050 A HA 0.417 4.737 4.320 -0.000 0.000 0.280 1050 A C -0.973 176.375 177.584 -0.394 0.000 1.081 1050 A CA -0.434 51.391 52.037 -0.354 0.000 0.753 1050 A CB 0.827 19.745 19.000 -0.137 0.000 1.248 1050 A HN 0.683 nan 8.150 nan 0.000 0.424 1051 S N 1.119 116.610 115.700 -0.348 0.000 2.532 1051 S HA 0.942 5.412 4.470 -0.000 0.000 0.301 1051 S C -0.216 174.340 174.600 -0.073 0.000 1.083 1051 S CA -0.141 57.953 58.200 -0.177 0.000 1.025 1051 S CB 1.980 65.122 63.200 -0.096 0.000 1.056 1051 S HN 2.129 nan 8.310 nan 0.000 0.494 1052 A N 1.058 123.852 122.820 -0.043 0.000 2.475 1052 A HA 0.911 5.231 4.320 -0.000 0.000 0.301 1052 A C -0.162 177.417 177.584 -0.009 0.000 1.059 1052 A CA -0.706 51.317 52.037 -0.022 0.000 0.710 1052 A CB 1.236 20.221 19.000 -0.026 0.000 1.288 1052 A HN 1.587 nan 8.150 nan 0.000 0.408 1053 A N 1.786 124.605 122.820 -0.003 0.000 2.302 1053 A HA 0.742 5.062 4.320 -0.000 0.000 0.285 1053 A C -2.329 175.255 177.584 -0.001 0.000 1.105 1053 A CA -1.364 50.675 52.037 0.002 0.000 0.816 1053 A CB -0.665 18.338 19.000 0.005 0.000 1.067 1053 A HN 0.613 nan 8.150 nan 0.000 0.489 1054 P HA 0.417 nan 4.420 nan 0.000 0.261 1054 P C -0.527 176.772 177.300 -0.000 0.000 1.203 1054 P CA 0.615 63.715 63.100 -0.000 0.000 0.767 1054 P CB 0.567 32.268 31.700 0.001 0.000 0.785 1055 A N 3.394 126.213 122.820 -0.002 0.000 2.556 1055 A HA 0.601 4.921 4.320 -0.000 0.000 0.294 1055 A C -0.354 177.229 177.584 -0.002 0.000 1.091 1055 A CA -0.949 51.087 52.037 -0.002 0.000 0.704 1055 A CB 1.455 20.453 19.000 -0.002 0.000 1.300 1055 A HN 0.409 nan 8.150 nan 0.000 0.406 1056 R N 1.232 121.731 120.500 -0.002 0.000 2.694 1056 R HA 0.384 4.724 4.340 -0.000 0.000 0.268 1056 R C -1.841 174.457 176.300 -0.003 0.000 1.061 1056 R CA -0.955 55.144 56.100 -0.002 0.000 1.133 1056 R CB -0.036 30.263 30.300 -0.002 0.000 1.020 1056 R HN 0.630 nan 8.270 nan 0.000 0.475 1057 P HA -0.052 nan 4.420 nan 0.000 0.270 1057 P C -1.222 176.076 177.300 -0.004 0.000 1.223 1057 P CA -0.143 62.954 63.100 -0.004 0.000 0.785 1057 P CB 0.487 32.184 31.700 -0.004 0.000 0.923 1058 Q N 1.412 121.209 119.800 -0.004 0.000 2.303 1058 Q HA 0.460 4.800 4.340 -0.000 0.000 0.257 1058 Q C -1.627 174.371 176.000 -0.004 0.000 0.941 1058 Q CA -1.747 54.054 55.803 -0.004 0.000 0.931 1058 Q CB -0.201 28.535 28.738 -0.004 0.000 1.215 1058 Q HN 0.372 nan 8.270 nan 0.000 0.437 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 31.699 31.700 -0.002 0.000 0.726