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_J 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 0.000 174.901 174.900 0.001 0.000 0.946 1039 G CA 0.000 45.104 45.100 0.006 0.000 0.502 1040 A N 0.849 123.676 122.820 0.012 0.000 2.858 1040 A HA 1.049 5.369 4.320 -0.000 0.000 0.232 1040 A C 0.621 178.188 177.584 -0.028 0.000 1.258 1040 A CA 0.010 52.053 52.037 0.009 0.000 0.909 1040 A CB 0.726 19.752 19.000 0.043 0.000 1.491 1040 A HN 2.045 nan 8.150 nan 0.000 0.472 1041 A N -2.010 120.804 122.820 -0.010 0.000 2.256 1041 A HA 0.834 5.154 4.320 -0.000 0.000 0.318 1041 A C 0.444 178.009 177.584 -0.032 0.000 1.103 1041 A CA 0.124 52.136 52.037 -0.042 0.000 0.860 1041 A CB 0.506 19.497 19.000 -0.014 0.000 1.182 1041 A HN 2.705 nan 8.150 nan 0.000 0.501 1042 G N -1.743 107.013 108.800 -0.073 0.000 2.339 1042 G HA2 0.452 4.412 3.960 -0.000 0.000 0.381 1042 G HA3 0.452 4.412 3.960 -0.000 0.000 0.381 1042 G C 0.507 175.361 174.900 -0.077 0.000 1.400 1042 G CA 0.027 45.125 45.100 -0.004 0.000 1.002 1042 G HN 1.579 nan 8.290 nan 0.000 0.633 1043 G N -1.106 107.708 108.800 0.023 0.000 2.509 1043 G HA2 0.101 4.061 3.960 -0.000 0.000 0.218 1043 G HA3 0.101 4.061 3.960 -0.000 0.000 0.218 1043 G C 1.200 176.084 174.900 -0.028 0.000 1.124 1043 G CA 1.910 47.007 45.100 -0.005 0.000 0.776 1043 G HN 1.440 nan 8.290 nan 0.000 0.547 1044 H N -1.396 117.639 119.070 -0.058 0.000 2.529 1044 H HA 0.139 4.695 4.556 0.000 0.000 0.277 1044 H C 1.996 177.287 175.328 -0.061 0.000 0.999 1044 H CA 1.258 57.262 56.048 -0.075 0.000 1.256 1044 H CB -0.272 29.454 29.762 -0.059 0.000 1.402 1044 H HN 0.123 nan 8.280 nan 0.000 0.566 1045 T N 0.291 114.484 114.554 -0.601 0.000 3.055 1045 T HA 0.177 4.527 4.350 -0.000 0.000 0.265 1045 T C 1.240 175.823 174.700 -0.195 0.000 1.111 1045 T CA 0.431 62.274 62.100 -0.428 0.000 1.118 1045 T CB -0.404 68.212 68.868 -0.421 0.000 0.909 1045 T HN 0.640 nan 8.240 nan 0.000 0.501 1046 A N 1.723 124.460 122.820 -0.139 0.000 2.573 1046 A HA 0.145 4.465 4.320 -0.000 0.000 0.250 1046 A C 1.778 179.321 177.584 -0.069 0.000 1.049 1046 A CA 0.578 52.577 52.037 -0.064 0.000 0.767 1046 A CB -0.087 18.905 19.000 -0.012 0.000 0.965 1046 A HN 0.269 nan 8.150 nan 0.000 0.514 1047 T N 2.010 116.508 114.554 -0.093 0.000 2.951 1047 T HA -0.014 4.336 4.350 -0.000 0.000 0.268 1047 T C 0.432 174.893 174.700 -0.400 0.000 1.073 1047 T CA 1.536 63.497 62.100 -0.230 0.000 1.134 1047 T CB -0.334 68.379 68.868 -0.259 0.000 0.884 1047 T HN 0.780 nan 8.240 nan 0.000 0.479 1048 H N 0.580 119.673 119.070 0.038 0.000 2.689 1048 H HA 0.458 5.014 4.556 -0.000 0.000 0.346 1048 H C -0.797 174.596 175.328 0.108 0.000 1.037 1048 H CA -0.844 55.237 56.048 0.055 0.000 1.234 1048 H CB 0.982 30.761 29.762 0.028 0.000 1.572 1048 H HN 0.211 nan 8.280 nan 0.000 0.524 1049 H N 2.457 121.590 119.070 0.105 0.000 2.609 1049 H HA 0.739 5.295 4.556 -0.000 0.000 0.344 1049 H C -1.714 173.646 175.328 0.053 0.000 1.040 1049 H CA -0.952 55.132 56.048 0.060 0.000 1.216 1049 H CB 1.220 31.002 29.762 0.034 0.000 1.529 1049 H HN 0.794 nan 8.280 nan 0.000 0.519 1050 A N 3.860 126.440 122.820 -0.401 0.000 2.437 1050 A HA 0.473 4.793 4.320 -0.000 0.000 0.293 1050 A C -1.073 176.308 177.584 -0.338 0.000 1.038 1050 A CA -0.394 51.423 52.037 -0.366 0.000 0.708 1050 A CB 1.333 20.250 19.000 -0.138 0.000 1.251 1050 A HN 0.708 nan 8.150 nan 0.000 0.409 1051 S N 0.839 116.349 115.700 -0.316 0.000 2.568 1051 S HA 0.956 5.426 4.470 -0.000 0.000 0.293 1051 S C -0.401 174.154 174.600 -0.074 0.000 1.089 1051 S CA -0.165 57.951 58.200 -0.140 0.000 0.945 1051 S CB 1.983 65.141 63.200 -0.070 0.000 1.077 1051 S HN 2.286 nan 8.310 nan 0.000 0.485 1052 A N 0.876 123.676 122.820 -0.034 0.000 2.486 1052 A HA 0.903 5.223 4.320 -0.000 0.000 0.300 1052 A C -0.162 177.418 177.584 -0.007 0.000 1.048 1052 A CA -0.591 51.434 52.037 -0.021 0.000 0.696 1052 A CB 1.151 20.137 19.000 -0.022 0.000 1.278 1052 A HN 1.724 nan 8.150 nan 0.000 0.405 1053 A N 2.433 125.251 122.820 -0.004 0.000 2.351 1053 A HA 0.700 5.020 4.320 -0.000 0.000 0.257 1053 A C -1.928 175.656 177.584 0.000 0.000 1.087 1053 A CA -1.127 50.911 52.037 0.001 0.000 0.798 1053 A CB -0.612 18.390 19.000 0.002 0.000 1.033 1053 A HN 0.692 nan 8.150 nan 0.000 0.488 1054 P HA 0.443 nan 4.420 nan 0.000 0.266 1054 P C -0.505 176.795 177.300 0.001 0.000 1.215 1054 P CA 0.384 63.485 63.100 0.002 0.000 0.763 1054 P CB 0.806 32.508 31.700 0.003 0.000 0.806 1055 A N 3.029 125.848 122.820 -0.001 0.000 2.602 1055 A HA 0.576 4.896 4.320 -0.000 0.000 0.290 1055 A C -0.431 177.152 177.584 -0.001 0.000 1.114 1055 A CA -1.053 50.983 52.037 -0.001 0.000 0.683 1055 A CB 1.282 20.281 19.000 -0.002 0.000 1.281 1055 A HN 0.560 nan 8.150 nan 0.000 0.416 1056 R N 0.898 121.397 120.500 -0.001 0.000 2.489 1056 R HA 0.399 4.739 4.340 -0.000 0.000 0.287 1056 R C -2.147 174.151 176.300 -0.002 0.000 1.053 1056 R CA -0.715 55.384 56.100 -0.002 0.000 1.036 1056 R CB -0.127 30.172 30.300 -0.001 0.000 0.966 1056 R HN 0.493 nan 8.270 nan 0.000 0.432 1057 P HA -0.044 nan 4.420 nan 0.000 0.268 1057 P C -1.211 176.087 177.300 -0.003 0.000 1.205 1057 P CA -0.024 63.074 63.100 -0.003 0.000 0.771 1057 P CB 0.543 32.241 31.700 -0.003 0.000 0.858 1058 Q N 3.258 123.056 119.800 -0.004 0.000 2.281 1058 Q HA 0.272 4.612 4.340 -0.000 0.000 0.267 1058 Q C -1.645 174.352 176.000 -0.004 0.000 1.053 1058 Q CA -1.401 54.400 55.803 -0.004 0.000 0.905 1058 Q CB -0.478 28.257 28.738 -0.005 0.000 1.195 1058 Q HN 0.346 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 63.098 63.100 -0.003 0.000 0.800 1059 P CB 0.000 31.699 31.700 -0.002 0.000 0.726