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 3gcm_1_D 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 3.959 3.960 -0.001 0.000 0.244 1039 G C 0.000 174.910 174.900 0.017 0.000 0.946 1039 G CA 0.000 45.104 45.100 0.007 0.000 0.502 1040 A N -0.043 122.786 122.820 0.015 0.000 2.401 1040 A HA 0.982 5.301 4.320 -0.001 0.000 0.310 1040 A C -0.068 177.513 177.584 -0.006 0.000 1.075 1040 A CA 0.263 52.324 52.037 0.041 0.000 0.746 1040 A CB 1.606 20.685 19.000 0.132 0.000 1.277 1040 A HN 1.534 nan 8.150 nan 0.000 0.425 1041 A N 0.156 122.991 122.820 0.025 0.000 2.282 1041 A HA 1.018 5.337 4.320 -0.001 0.000 0.324 1041 A C 0.556 178.157 177.584 0.027 0.000 1.119 1041 A CA -0.037 51.998 52.037 -0.003 0.000 0.880 1041 A CB 0.929 19.936 19.000 0.011 0.000 1.294 1041 A HN 2.882 nan 8.150 nan 0.000 0.493 1042 G N -1.841 106.962 108.800 0.005 0.000 2.462 1042 G HA2 0.393 4.352 3.960 -0.001 0.000 0.685 1042 G HA3 0.393 4.352 3.960 -0.001 0.000 0.685 1042 G C 0.684 175.588 174.900 0.007 0.000 1.295 1042 G CA 0.100 45.235 45.100 0.058 0.000 0.941 1042 G HN 1.757 nan 8.290 nan 0.000 0.554 1043 G N -0.642 108.197 108.800 0.064 0.000 2.448 1043 G HA2 0.016 3.975 3.960 -0.001 0.000 0.218 1043 G HA3 0.016 3.975 3.960 -0.001 0.000 0.218 1043 G C 1.391 176.301 174.900 0.017 0.000 1.135 1043 G CA 1.864 46.988 45.100 0.039 0.000 0.784 1043 G HN 1.455 nan 8.290 nan 0.000 0.543 1044 H N 0.228 119.282 119.070 -0.025 0.000 2.546 1044 H HA 0.030 4.586 4.556 -0.001 0.000 0.277 1044 H C 1.186 176.488 175.328 -0.042 0.000 1.004 1044 H CA 1.464 57.486 56.048 -0.043 0.000 1.231 1044 H CB -0.533 29.208 29.762 -0.036 0.000 1.382 1044 H HN 0.220 nan 8.280 nan 0.000 0.580 1045 T N 0.534 114.748 114.554 -0.566 0.000 3.107 1045 T HA 0.359 4.708 4.350 -0.001 0.000 0.249 1045 T C 1.062 175.638 174.700 -0.208 0.000 1.096 1045 T CA 0.266 62.093 62.100 -0.454 0.000 1.012 1045 T CB -0.161 68.436 68.868 -0.451 0.000 0.977 1045 T HN 0.595 nan 8.240 nan 0.000 0.527 1046 A N 1.699 124.439 122.820 -0.134 0.000 2.572 1046 A HA 0.082 4.401 4.320 -0.001 0.000 0.256 1046 A C 1.750 179.280 177.584 -0.090 0.000 1.041 1046 A CA 0.600 52.602 52.037 -0.059 0.000 0.790 1046 A CB -0.186 18.824 19.000 0.017 0.000 0.947 1046 A HN 0.267 nan 8.150 nan 0.000 0.518 1047 T N 2.070 116.552 114.554 -0.121 0.000 2.985 1047 T HA 0.049 4.398 4.350 -0.001 0.000 0.266 1047 T C 0.465 174.853 174.700 -0.520 0.000 1.076 1047 T CA 1.623 63.556 62.100 -0.278 0.000 1.135 1047 T CB -0.300 68.408 68.868 -0.267 0.000 0.890 1047 T HN 0.832 nan 8.240 nan 0.000 0.480 1048 H N -0.402 118.688 119.070 0.033 0.000 2.895 1048 H HA 0.576 5.131 4.556 -0.001 0.000 0.373 1048 H C -0.857 174.539 175.328 0.113 0.000 1.174 1048 H CA -0.971 55.111 56.048 0.055 0.000 1.144 1048 H CB 1.436 31.215 29.762 0.027 0.000 1.793 1048 H HN 0.105 nan 8.280 nan 0.000 0.551 1049 H N 0.961 120.106 119.070 0.125 0.000 3.038 1049 H HA 0.708 5.263 4.556 -0.001 0.000 0.362 1049 H C -1.957 173.401 175.328 0.050 0.000 1.167 1049 H CA -0.633 55.453 56.048 0.063 0.000 1.197 1049 H CB 1.720 31.503 29.762 0.036 0.000 1.840 1049 H HN 0.840 nan 8.280 nan 0.000 0.540 1050 A N 2.777 125.220 122.820 -0.628 0.000 2.574 1050 A HA 0.580 4.899 4.320 -0.001 0.000 0.297 1050 A C -1.259 176.033 177.584 -0.488 0.000 1.062 1050 A CA -0.076 51.697 52.037 -0.440 0.000 0.686 1050 A CB 1.606 20.500 19.000 -0.176 0.000 1.285 1050 A HN 0.826 nan 8.150 nan 0.000 0.403 1051 S N -0.024 115.509 115.700 -0.279 0.000 2.556 1051 S HA 0.933 5.402 4.470 -0.001 0.000 0.271 1051 S C -0.641 173.923 174.600 -0.059 0.000 1.135 1051 S CA -0.134 57.979 58.200 -0.144 0.000 0.858 1051 S CB 1.673 64.829 63.200 -0.073 0.000 1.114 1051 S HN 2.429 nan 8.310 nan 0.000 0.468 1052 A N 1.033 123.832 122.820 -0.035 0.000 2.455 1052 A HA 0.931 5.250 4.320 -0.001 0.000 0.300 1052 A C 0.037 177.617 177.584 -0.006 0.000 1.040 1052 A CA -0.495 51.532 52.037 -0.017 0.000 0.697 1052 A CB 1.169 20.157 19.000 -0.021 0.000 1.265 1052 A HN 1.872 nan 8.150 nan 0.000 0.407 1053 A N 2.276 125.096 122.820 0.000 0.000 2.366 1053 A HA 0.648 4.967 4.320 -0.001 0.000 0.249 1053 A C -2.105 175.479 177.584 0.001 0.000 1.084 1053 A CA -0.956 51.084 52.037 0.004 0.000 0.794 1053 A CB -0.926 18.078 19.000 0.006 0.000 1.034 1053 A HN 0.637 nan 8.150 nan 0.000 0.491 1054 P HA 0.355 nan 4.420 nan 0.000 0.262 1054 P C -0.491 176.809 177.300 -0.000 0.000 1.182 1054 P CA 0.854 63.954 63.100 0.001 0.000 0.761 1054 P CB 0.520 32.221 31.700 0.002 0.000 0.795 1055 A N 2.796 125.615 122.820 -0.002 0.000 2.572 1055 A HA 0.628 4.947 4.320 -0.001 0.000 0.295 1055 A C -0.761 176.822 177.584 -0.002 0.000 1.072 1055 A CA -0.866 51.170 52.037 -0.002 0.000 0.691 1055 A CB 1.472 20.470 19.000 -0.003 0.000 1.291 1055 A HN 0.522 nan 8.150 nan 0.000 0.404 1056 R N 1.634 122.132 120.500 -0.002 0.000 2.265 1056 R HA 0.537 4.876 4.340 -0.001 0.000 0.314 1056 R C -2.205 174.093 176.300 -0.003 0.000 1.053 1056 R CA -1.019 55.080 56.100 -0.002 0.000 0.931 1056 R CB 0.181 30.480 30.300 -0.002 0.000 1.024 1056 R HN 0.575 nan 8.270 nan 0.000 0.457 1057 P HA 0.089 nan 4.420 nan 0.000 0.270 1057 P C -0.712 176.586 177.300 -0.004 0.000 1.223 1057 P CA -0.150 62.948 63.100 -0.004 0.000 0.785 1057 P CB 0.471 32.169 31.700 -0.004 0.000 0.923 1058 Q N 1.528 121.325 119.800 -0.004 0.000 2.428 1058 Q HA 0.223 4.562 4.340 -0.001 0.000 0.276 1058 Q C -1.326 174.672 176.000 -0.003 0.000 1.059 1058 Q CA -0.966 54.835 55.803 -0.004 0.000 0.923 1058 Q CB -2.333 26.402 28.738 -0.005 0.000 1.283 1058 Q HN 0.487 nan 8.270 nan 0.000 0.447 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 31.698 31.700 -0.002 0.000 0.726