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_S 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 0.000 174.906 174.900 0.011 0.000 0.946 1039 G CA 0.000 45.101 45.100 0.002 0.000 0.502 1040 A N -0.719 122.102 122.820 0.002 0.000 2.593 1040 A HA 0.992 5.312 4.320 0.000 0.000 0.290 1040 A C -0.918 176.639 177.584 -0.044 0.000 1.126 1040 A CA 0.359 52.405 52.037 0.015 0.000 0.695 1040 A CB 1.144 20.199 19.000 0.092 0.000 1.290 1040 A HN 1.965 nan 8.150 nan 0.000 0.414 1041 A N -0.530 122.270 122.820 -0.033 0.000 2.374 1041 A HA 1.019 5.339 4.320 0.000 0.000 0.317 1041 A C 0.279 177.796 177.584 -0.112 0.000 1.094 1041 A CA 0.040 52.033 52.037 -0.073 0.000 0.765 1041 A CB 1.299 20.287 19.000 -0.020 0.000 1.268 1041 A HN 2.858 nan 8.150 nan 0.000 0.438 1042 G N -0.666 108.041 108.800 -0.154 0.000 2.353 1042 G HA2 0.448 4.408 3.960 0.000 0.000 0.424 1042 G HA3 0.448 4.408 3.960 0.000 0.000 0.424 1042 G C 0.574 175.369 174.900 -0.176 0.000 1.320 1042 G CA 0.013 45.044 45.100 -0.114 0.000 0.995 1042 G HN 1.662 nan 8.290 nan 0.000 0.580 1043 G N -0.696 108.091 108.800 -0.021 0.000 2.534 1043 G HA2 0.066 4.026 3.960 0.000 0.000 0.217 1043 G HA3 0.066 4.026 3.960 0.000 0.000 0.217 1043 G C 1.310 176.220 174.900 0.017 0.000 1.128 1043 G CA 1.816 46.925 45.100 0.015 0.000 0.784 1043 G HN 1.242 nan 8.290 nan 0.000 0.542 1044 H N -0.602 118.474 119.070 0.012 0.000 2.502 1044 H HA 0.050 4.606 4.556 0.000 0.000 0.283 1044 H C 0.641 175.959 175.328 -0.015 0.000 1.015 1044 H CA 1.290 57.331 56.048 -0.012 0.000 1.298 1044 H CB -0.410 29.341 29.762 -0.018 0.000 1.411 1044 H HN 0.110 nan 8.280 nan 0.000 0.556 1045 T N 1.585 115.859 114.554 -0.466 0.000 3.287 1045 T HA 0.470 4.820 4.350 0.000 0.000 0.253 1045 T C 0.522 175.137 174.700 -0.141 0.000 0.975 1045 T CA 0.128 62.062 62.100 -0.277 0.000 0.912 1045 T CB -0.440 68.222 68.868 -0.343 0.000 1.071 1045 T HN 0.529 nan 8.240 nan 0.000 0.578 1046 A N 0.703 123.476 122.820 -0.079 0.000 2.363 1046 A HA 0.449 4.769 4.320 0.000 0.000 0.270 1046 A C 1.648 179.211 177.584 -0.036 0.000 1.121 1046 A CA -0.339 51.686 52.037 -0.020 0.000 0.800 1046 A CB 0.471 19.503 19.000 0.053 0.000 1.052 1046 A HN 0.286 nan 8.150 nan 0.000 0.493 1047 T N 1.176 115.695 114.554 -0.058 0.000 3.023 1047 T HA 0.020 4.370 4.350 0.000 0.000 0.266 1047 T C 0.270 174.718 174.700 -0.420 0.000 1.093 1047 T CA 1.451 63.429 62.100 -0.203 0.000 1.129 1047 T CB -0.374 68.378 68.868 -0.193 0.000 0.899 1047 T HN 0.764 nan 8.240 nan 0.000 0.491 1048 H N 0.335 119.429 119.070 0.039 0.000 2.759 1048 H HA 0.492 5.048 4.556 0.000 0.000 0.354 1048 H C -0.914 174.472 175.328 0.096 0.000 1.074 1048 H CA -0.875 55.205 56.048 0.054 0.000 1.226 1048 H CB 1.117 30.893 29.762 0.024 0.000 1.648 1048 H HN 0.139 nan 8.280 nan 0.000 0.529 1049 H N 1.986 121.119 119.070 0.105 0.000 2.600 1049 H HA 0.771 5.327 4.556 0.000 0.000 0.357 1049 H C -1.611 173.749 175.328 0.054 0.000 1.106 1049 H CA -0.819 55.265 56.048 0.061 0.000 1.193 1049 H CB 1.482 31.264 29.762 0.034 0.000 1.594 1049 H HN 0.816 nan 8.280 nan 0.000 0.526 1050 A N 3.593 126.127 122.820 -0.476 0.000 2.488 1050 A HA 0.471 4.791 4.320 0.000 0.000 0.298 1050 A C -1.227 176.134 177.584 -0.372 0.000 1.044 1050 A CA -0.525 51.338 52.037 -0.289 0.000 0.693 1050 A CB 1.918 20.843 19.000 -0.124 0.000 1.272 1050 A HN 0.527 nan 8.150 nan 0.000 0.402 1051 S N 0.344 115.929 115.700 -0.192 0.000 2.526 1051 S HA 0.878 5.348 4.470 0.000 0.000 0.293 1051 S C -0.501 174.073 174.600 -0.043 0.000 1.092 1051 S CA 0.252 58.389 58.200 -0.106 0.000 0.980 1051 S CB 1.486 64.677 63.200 -0.014 0.000 1.048 1051 S HN 2.194 nan 8.310 nan 0.000 0.483 1052 A N 2.189 124.990 122.820 -0.031 0.000 2.515 1052 A HA 0.943 5.263 4.320 0.000 0.000 0.296 1052 A C -0.651 176.929 177.584 -0.007 0.000 1.094 1052 A CA -0.476 51.551 52.037 -0.017 0.000 0.718 1052 A CB 1.421 20.408 19.000 -0.022 0.000 1.307 1052 A HN 1.316 nan 8.150 nan 0.000 0.408 1053 A N 1.538 124.356 122.820 -0.003 0.000 2.337 1053 A HA 0.869 5.189 4.320 0.000 0.000 0.331 1053 A C -2.422 175.161 177.584 -0.001 0.000 1.137 1053 A CA -1.572 50.465 52.037 0.001 0.000 0.807 1053 A CB -0.031 18.971 19.000 0.004 0.000 1.250 1053 A HN 0.714 nan 8.150 nan 0.000 0.468 1054 P HA 0.446 nan 4.420 nan 0.000 0.266 1054 P C -0.509 176.791 177.300 -0.001 0.000 1.215 1054 P CA 0.395 63.495 63.100 -0.001 0.000 0.763 1054 P CB 0.759 32.459 31.700 0.000 0.000 0.806 1055 A N 3.043 125.862 122.820 -0.002 0.000 2.606 1055 A HA 0.561 4.881 4.320 0.000 0.000 0.293 1055 A C -0.468 177.115 177.584 -0.002 0.000 1.082 1055 A CA -1.016 51.020 52.037 -0.001 0.000 0.685 1055 A CB 1.399 20.398 19.000 -0.001 0.000 1.284 1055 A HN 0.535 nan 8.150 nan 0.000 0.408 1056 R N 1.585 122.084 120.500 -0.001 0.000 2.442 1056 R HA 0.406 4.746 4.340 0.000 0.000 0.291 1056 R C -1.874 174.425 176.300 -0.002 0.000 1.069 1056 R CA -0.923 55.176 56.100 -0.002 0.000 1.022 1056 R CB 0.172 30.472 30.300 -0.001 0.000 0.976 1056 R HN 0.637 nan 8.270 nan 0.000 0.443 1057 P HA -0.021 nan 4.420 nan 0.000 0.269 1057 P C -1.221 176.077 177.300 -0.003 0.000 1.215 1057 P CA -0.314 62.784 63.100 -0.003 0.000 0.780 1057 P CB 0.710 32.408 31.700 -0.004 0.000 0.898 1058 Q N 3.065 122.863 119.800 -0.003 0.000 2.281 1058 Q HA 0.190 4.530 4.340 0.000 0.000 0.267 1058 Q C -1.632 174.366 176.000 -0.003 0.000 1.053 1058 Q CA -1.046 54.756 55.803 -0.003 0.000 0.905 1058 Q CB -0.466 28.270 28.738 -0.003 0.000 1.195 1058 Q HN 0.342 nan 8.270 nan 0.000 0.398 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