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_P 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 45.105 45.100 0.008 0.000 0.502 1040 A N 0.366 123.203 122.820 0.029 0.000 2.313 1040 A HA 0.847 5.167 4.320 -0.000 0.000 0.261 1040 A C 0.310 177.880 177.584 -0.024 0.000 1.090 1040 A CA 0.878 52.946 52.037 0.051 0.000 0.807 1040 A CB 0.629 19.736 19.000 0.179 0.000 1.055 1040 A HN 1.944 nan 8.150 nan 0.000 0.492 1041 A N -0.339 122.468 122.820 -0.021 0.000 2.414 1041 A HA 0.919 5.239 4.320 -0.000 0.000 0.306 1041 A C 0.161 177.691 177.584 -0.089 0.000 1.054 1041 A CA 0.168 52.157 52.037 -0.079 0.000 0.724 1041 A CB 1.315 20.297 19.000 -0.030 0.000 1.267 1041 A HN 2.751 nan 8.150 nan 0.000 0.418 1042 G N -0.303 108.404 108.800 -0.154 0.000 2.340 1042 G HA2 0.471 4.431 3.960 -0.000 0.000 0.282 1042 G HA3 0.471 4.431 3.960 -0.000 0.000 0.282 1042 G C 0.662 175.483 174.900 -0.132 0.000 1.312 1042 G CA 0.149 45.197 45.100 -0.086 0.000 0.942 1042 G HN 1.653 nan 8.290 nan 0.000 0.495 1043 G N -0.578 108.219 108.800 -0.006 0.000 2.443 1043 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.219 1043 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.219 1043 G C 1.368 176.277 174.900 0.014 0.000 1.131 1043 G CA 2.015 47.127 45.100 0.020 0.000 0.775 1043 G HN 1.220 nan 8.290 nan 0.000 0.547 1044 H N -0.230 118.839 119.070 -0.001 0.000 2.529 1044 H HA 0.046 4.602 4.556 -0.000 0.000 0.277 1044 H C 1.613 176.929 175.328 -0.020 0.000 0.999 1044 H CA 1.391 57.426 56.048 -0.021 0.000 1.256 1044 H CB -0.699 29.047 29.762 -0.026 0.000 1.402 1044 H HN 0.211 nan 8.280 nan 0.000 0.566 1045 T N 0.959 115.213 114.554 -0.500 0.000 3.085 1045 T HA 0.234 4.584 4.350 -0.000 0.000 0.263 1045 T C 1.203 175.823 174.700 -0.134 0.000 1.127 1045 T CA 0.434 62.342 62.100 -0.321 0.000 1.103 1045 T CB -0.356 68.303 68.868 -0.349 0.000 0.921 1045 T HN 0.593 nan 8.240 nan 0.000 0.510 1046 A N 1.703 124.473 122.820 -0.083 0.000 2.580 1046 A HA 0.150 4.470 4.320 -0.000 0.000 0.244 1046 A C 1.781 179.351 177.584 -0.023 0.000 1.045 1046 A CA 0.556 52.584 52.037 -0.015 0.000 0.761 1046 A CB -0.069 18.959 19.000 0.047 0.000 0.962 1046 A HN 0.268 nan 8.150 nan 0.000 0.512 1047 T N 1.940 116.474 114.554 -0.033 0.000 2.995 1047 T HA -0.002 4.348 4.350 -0.000 0.000 0.269 1047 T C 0.400 174.895 174.700 -0.341 0.000 1.091 1047 T CA 1.526 63.534 62.100 -0.153 0.000 1.128 1047 T CB -0.339 68.451 68.868 -0.130 0.000 0.891 1047 T HN 0.780 nan 8.240 nan 0.000 0.492 1048 H N 0.469 119.563 119.070 0.040 0.000 2.667 1048 H HA 0.470 5.026 4.556 -0.000 0.000 0.353 1048 H C -0.830 174.556 175.328 0.097 0.000 1.072 1048 H CA -0.860 55.221 56.048 0.055 0.000 1.214 1048 H CB 1.052 30.830 29.762 0.026 0.000 1.600 1048 H HN 0.169 nan 8.280 nan 0.000 0.527 1049 H N 2.212 121.343 119.070 0.102 0.000 2.538 1049 H HA 0.784 5.340 4.556 -0.000 0.000 0.353 1049 H C -1.575 173.786 175.328 0.055 0.000 1.109 1049 H CA -0.852 55.231 56.048 0.059 0.000 1.192 1049 H CB 1.338 31.119 29.762 0.032 0.000 1.555 1049 H HN 0.806 nan 8.280 nan 0.000 0.518 1050 A N 3.342 125.823 122.820 -0.565 0.000 2.488 1050 A HA 0.521 4.841 4.320 -0.000 0.000 0.298 1050 A C -1.191 176.118 177.584 -0.457 0.000 1.044 1050 A CA -0.323 51.471 52.037 -0.405 0.000 0.693 1050 A CB 1.498 20.403 19.000 -0.159 0.000 1.272 1050 A HN 0.738 nan 8.150 nan 0.000 0.402 1051 S N 0.301 115.830 115.700 -0.285 0.000 2.546 1051 S HA 0.928 5.398 4.470 -0.000 0.000 0.274 1051 S C -0.587 173.974 174.600 -0.065 0.000 1.121 1051 S CA -0.122 57.988 58.200 -0.149 0.000 0.887 1051 S CB 1.765 64.917 63.200 -0.081 0.000 1.094 1051 S HN 2.356 nan 8.310 nan 0.000 0.474 1052 A N 1.155 123.951 122.820 -0.039 0.000 2.486 1052 A HA 0.934 5.254 4.320 -0.000 0.000 0.300 1052 A C -0.188 177.390 177.584 -0.009 0.000 1.048 1052 A CA -0.559 51.466 52.037 -0.021 0.000 0.696 1052 A CB 1.282 20.267 19.000 -0.024 0.000 1.278 1052 A HN 1.784 nan 8.150 nan 0.000 0.405 1053 A N 2.488 125.306 122.820 -0.003 0.000 2.302 1053 A HA 0.776 5.096 4.320 -0.000 0.000 0.285 1053 A C -2.097 175.486 177.584 -0.001 0.000 1.105 1053 A CA -1.388 50.649 52.037 0.001 0.000 0.816 1053 A CB -0.419 18.583 19.000 0.004 0.000 1.067 1053 A HN 0.685 nan 8.150 nan 0.000 0.489 1054 P HA 0.422 nan 4.420 nan 0.000 0.264 1054 P C -0.546 176.754 177.300 -0.000 0.000 1.229 1054 P CA 0.433 63.533 63.100 -0.001 0.000 0.780 1054 P CB 0.590 32.290 31.700 0.001 0.000 0.808 1055 A N 3.350 126.169 122.820 -0.002 0.000 2.566 1055 A HA 0.573 4.892 4.320 -0.000 0.000 0.292 1055 A C -0.290 177.292 177.584 -0.002 0.000 1.112 1055 A CA -1.069 50.967 52.037 -0.001 0.000 0.707 1055 A CB 1.390 20.390 19.000 -0.001 0.000 1.302 1055 A HN 0.501 nan 8.150 nan 0.000 0.409 1056 R N 1.424 121.923 120.500 -0.001 0.000 2.484 1056 R HA 0.315 4.655 4.340 -0.000 0.000 0.293 1056 R C -1.818 174.480 176.300 -0.002 0.000 1.023 1056 R CA -0.805 55.294 56.100 -0.002 0.000 1.037 1056 R CB 0.060 30.359 30.300 -0.001 0.000 0.951 1056 R HN 0.621 nan 8.270 nan 0.000 0.418 1057 P HA -0.029 nan 4.420 nan 0.000 0.269 1057 P C -1.313 175.985 177.300 -0.003 0.000 1.215 1057 P CA -0.145 62.953 63.100 -0.004 0.000 0.780 1057 P CB 0.566 32.264 31.700 -0.004 0.000 0.898 1058 Q N 2.160 121.958 119.800 -0.004 0.000 2.323 1058 Q HA 0.388 4.728 4.340 -0.000 0.000 0.257 1058 Q C -1.714 174.284 176.000 -0.003 0.000 1.022 1058 Q CA -1.461 54.340 55.803 -0.003 0.000 0.919 1058 Q CB -0.330 28.406 28.738 -0.004 0.000 1.220 1058 Q HN 0.340 nan 8.270 nan 0.000 0.427 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