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_W 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 0.000 174.899 174.900 -0.002 0.000 0.946 1039 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 1040 A N -1.261 121.558 122.820 -0.002 0.000 1.761 1040 A HA 0.899 5.219 4.320 0.000 0.000 0.168 1040 A C 0.774 178.358 177.584 -0.000 0.000 1.884 1040 A CA 1.573 53.609 52.037 -0.001 0.000 1.217 1040 A CB -0.237 18.763 19.000 -0.001 0.000 0.934 1040 A HN 2.233 nan 8.150 nan 0.000 0.682 1041 A N -0.649 122.171 122.820 -0.000 0.000 2.342 1041 A HA 0.757 5.077 4.320 0.000 0.000 0.323 1041 A C 0.143 177.726 177.584 -0.002 0.000 1.125 1041 A CA 0.102 52.140 52.037 0.001 0.000 0.785 1041 A CB 0.989 19.990 19.000 0.001 0.000 1.221 1041 A HN 2.216 nan 8.150 nan 0.000 0.463 1042 G N -0.299 108.500 108.800 -0.001 0.000 2.327 1042 G HA2 0.482 4.442 3.960 0.000 0.000 0.291 1042 G HA3 0.482 4.442 3.960 0.000 0.000 0.291 1042 G C 0.072 174.968 174.900 -0.007 0.000 1.290 1042 G CA 0.111 45.207 45.100 -0.006 0.000 0.857 1042 G HN 1.429 nan 8.290 nan 0.000 0.520 1043 G N -1.667 107.122 108.800 -0.017 0.000 3.678 1043 G HA2 0.504 4.464 3.960 0.000 0.000 0.287 1043 G HA3 0.504 4.464 3.960 0.000 0.000 0.287 1043 G C 0.585 175.458 174.900 -0.045 0.000 1.280 1043 G CA 1.724 46.806 45.100 -0.031 0.000 1.118 1043 G HN 1.778 nan 8.290 nan 0.000 0.563 1044 H N -2.566 116.490 119.070 -0.023 0.000 3.058 1044 H HA 0.601 5.157 4.556 0.000 0.000 0.266 1044 H C 1.675 177.007 175.328 0.007 0.000 1.135 1044 H CA 0.938 56.975 56.048 -0.018 0.000 1.174 1044 H CB 0.027 29.779 29.762 -0.016 0.000 1.581 1044 H HN 0.331 nan 8.280 nan 0.000 0.553 1045 T N 0.061 114.621 114.554 0.010 0.000 3.223 1045 T HA 0.592 4.942 4.350 0.000 0.000 0.259 1045 T C 1.359 176.079 174.700 0.034 0.000 1.015 1045 T CA 0.430 62.538 62.100 0.014 0.000 0.908 1045 T CB -0.876 67.998 68.868 0.009 0.000 1.054 1045 T HN 0.866 nan 8.240 nan 0.000 0.567 1046 A N 1.352 124.218 122.820 0.077 0.000 3.092 1046 A HA 0.359 4.679 4.320 0.000 0.000 0.278 1046 A C 1.871 179.487 177.584 0.054 0.000 1.956 1046 A CA 0.348 52.482 52.037 0.161 0.000 1.501 1046 A CB -1.167 18.120 19.000 0.478 0.000 0.977 1046 A HN 0.326 nan 8.150 nan 0.000 0.607 1047 T N 0.495 115.035 114.554 -0.022 0.000 2.882 1047 T HA -0.155 4.195 4.350 0.000 0.000 0.268 1047 T C 0.265 174.686 174.700 -0.466 0.000 1.104 1047 T CA 2.102 64.094 62.100 -0.181 0.000 1.118 1047 T CB -0.471 68.359 68.868 -0.063 0.000 0.831 1047 T HN 0.849 nan 8.240 nan 0.000 0.529 1048 H N -1.097 117.988 119.070 0.025 0.000 3.139 1048 H HA 0.421 4.977 4.556 0.000 0.000 0.325 1048 H C -0.821 174.523 175.328 0.027 0.000 1.146 1048 H CA -0.994 55.029 56.048 -0.041 0.000 1.351 1048 H CB 0.994 30.736 29.762 -0.033 0.000 2.005 1048 H HN 0.463 nan 8.280 nan 0.000 0.517 1049 H N 0.756 119.904 119.070 0.130 0.000 2.960 1049 H HA 0.918 5.474 4.556 0.000 0.000 0.323 1049 H C -1.673 173.688 175.328 0.055 0.000 1.326 1049 H CA -0.736 55.354 56.048 0.070 0.000 1.124 1049 H CB 1.420 31.205 29.762 0.040 0.000 1.853 1049 H HN 0.784 nan 8.280 nan 0.000 0.536 1050 A N 0.706 123.674 122.820 0.246 0.000 2.565 1050 A HA 0.564 4.884 4.320 0.000 0.000 0.298 1050 A C -1.050 176.610 177.584 0.127 0.000 1.062 1050 A CA -0.185 51.944 52.037 0.154 0.000 0.723 1050 A CB 1.431 20.466 19.000 0.059 0.000 1.282 1050 A HN 0.832 nan 8.150 nan 0.000 0.400 1051 S N 0.063 115.826 115.700 0.106 0.000 2.690 1051 S HA 0.913 5.383 4.470 0.000 0.000 0.291 1051 S C -0.036 174.589 174.600 0.041 0.000 1.138 1051 S CA 0.315 58.553 58.200 0.063 0.000 1.013 1051 S CB 1.344 64.576 63.200 0.054 0.000 1.053 1051 S HN 2.320 nan 8.310 nan 0.000 0.539 1052 A N 1.254 124.091 122.820 0.029 0.000 2.574 1052 A HA 0.809 5.129 4.320 0.000 0.000 0.297 1052 A C -0.919 176.674 177.584 0.015 0.000 1.062 1052 A CA -0.433 51.616 52.037 0.020 0.000 0.686 1052 A CB 1.206 20.217 19.000 0.018 0.000 1.285 1052 A HN 1.209 nan 8.150 nan 0.000 0.403 1053 A N 2.456 125.283 122.820 0.012 0.000 2.292 1053 A HA 0.795 5.116 4.320 0.000 0.000 0.319 1053 A C -2.249 175.340 177.584 0.007 0.000 1.206 1053 A CA -1.461 50.582 52.037 0.009 0.000 0.835 1053 A CB -0.165 18.840 19.000 0.008 0.000 1.164 1053 A HN 0.670 nan 8.150 nan 0.000 0.505 1054 P HA 0.468 nan 4.420 nan 0.000 0.269 1054 P C -0.355 176.948 177.300 0.004 0.000 1.252 1054 P CA 0.395 63.498 63.100 0.005 0.000 0.780 1054 P CB 0.758 32.461 31.700 0.004 0.000 0.829 1055 A N 3.152 125.974 122.820 0.004 0.000 2.568 1055 A HA 0.588 4.908 4.320 0.000 0.000 0.291 1055 A C -0.536 177.050 177.584 0.003 0.000 1.159 1055 A CA -1.040 51.000 52.037 0.003 0.000 0.679 1055 A CB 1.061 20.063 19.000 0.004 0.000 1.285 1055 A HN 0.473 nan 8.150 nan 0.000 0.428 1056 R N 1.091 121.593 120.500 0.003 0.000 2.449 1056 R HA 0.355 4.696 4.340 0.000 0.000 0.296 1056 R C -1.903 174.398 176.300 0.002 0.000 1.047 1056 R CA -0.806 55.296 56.100 0.002 0.000 1.018 1056 R CB 0.032 30.333 30.300 0.002 0.000 0.962 1056 R HN 0.595 nan 8.270 nan 0.000 0.428 1057 P HA -0.018 nan 4.420 nan 0.000 0.271 1057 P C -1.244 176.057 177.300 0.001 0.000 1.218 1057 P CA -0.205 62.896 63.100 0.002 0.000 0.780 1057 P CB 0.646 32.347 31.700 0.001 0.000 0.901 1058 Q N 2.191 121.992 119.800 0.001 0.000 2.281 1058 Q HA 0.338 4.678 4.340 0.000 0.000 0.267 1058 Q C -1.856 174.144 176.000 0.000 0.000 1.053 1058 Q CA -1.377 54.426 55.803 0.001 0.000 0.905 1058 Q CB -0.733 28.006 28.738 0.000 0.000 1.195 1058 Q HN 0.319 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 63.100 63.100 -0.000 0.000 0.800 1059 P CB 0.000 31.700 31.700 0.000 0.000 0.726