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_E DATA FIRST_RESID 1040 DATA SEQUENCE AAGGHTATHH ASAAPARPQP 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 1040 A HA 0.000 nan 4.320 nan 0.000 0.244 1040 A C 0.000 177.556 177.584 -0.047 0.000 1.274 1040 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1040 A CB 0.000 19.027 19.000 0.046 0.000 0.831 1041 A N 0.406 123.212 122.820 -0.023 0.000 2.437 1041 A HA 1.156 5.476 4.320 0.000 0.000 0.292 1041 A C 0.583 178.133 177.584 -0.057 0.000 1.173 1041 A CA -0.028 51.972 52.037 -0.062 0.000 0.785 1041 A CB 1.153 20.139 19.000 -0.023 0.000 1.351 1041 A HN 3.034 nan 8.150 nan 0.000 0.431 1042 G N -1.833 106.928 108.800 -0.066 0.000 2.479 1042 G HA2 0.418 4.378 3.960 0.000 0.000 0.686 1042 G HA3 0.418 4.378 3.960 0.000 0.000 0.686 1042 G C 0.675 175.529 174.900 -0.075 0.000 1.295 1042 G CA 0.122 45.218 45.100 -0.008 0.000 0.922 1042 G HN 1.856 nan 8.290 nan 0.000 0.582 1043 G N -0.626 108.174 108.800 0.001 0.000 2.534 1043 G HA2 0.057 4.018 3.960 0.000 0.000 0.217 1043 G HA3 0.057 4.018 3.960 0.000 0.000 0.217 1043 G C 1.330 176.206 174.900 -0.040 0.000 1.128 1043 G CA 1.807 46.895 45.100 -0.020 0.000 0.784 1043 G HN 1.388 nan 8.290 nan 0.000 0.542 1044 H N 0.582 119.620 119.070 -0.053 0.000 2.524 1044 H HA -0.041 4.515 4.556 0.000 0.000 0.282 1044 H C 1.612 176.891 175.328 -0.082 0.000 1.016 1044 H CA 1.544 57.550 56.048 -0.071 0.000 1.270 1044 H CB -0.583 29.148 29.762 -0.051 0.000 1.394 1044 H HN 0.312 nan 8.280 nan 0.000 0.568 1045 T N -1.566 112.628 114.554 -0.600 0.000 3.163 1045 T HA 0.533 4.883 4.350 0.000 0.000 0.252 1045 T C 0.870 175.427 174.700 -0.238 0.000 1.056 1045 T CA -0.004 61.831 62.100 -0.442 0.000 0.947 1045 T CB -0.300 68.282 68.868 -0.476 0.000 1.016 1045 T HN 0.542 nan 8.240 nan 0.000 0.554 1046 A N 1.445 124.147 122.820 -0.195 0.000 2.540 1046 A HA 0.371 4.691 4.320 0.000 0.000 0.239 1046 A C 1.585 179.082 177.584 -0.145 0.000 1.061 1046 A CA 0.015 51.971 52.037 -0.136 0.000 0.758 1046 A CB -0.032 18.910 19.000 -0.096 0.000 0.991 1046 A HN 0.394 nan 8.150 nan 0.000 0.502 1047 T N 2.290 116.746 114.554 -0.164 0.000 2.770 1047 T HA 0.022 4.372 4.350 0.000 0.000 0.263 1047 T C 0.630 175.068 174.700 -0.437 0.000 1.039 1047 T CA 1.418 63.326 62.100 -0.320 0.000 1.142 1047 T CB -0.234 68.403 68.868 -0.385 0.000 0.868 1047 T HN 0.768 nan 8.240 nan 0.000 0.435 1048 H N 0.689 119.797 119.070 0.063 0.000 2.821 1048 H HA 0.525 5.081 4.556 0.000 0.000 0.373 1048 H C -0.620 174.825 175.328 0.194 0.000 1.165 1048 H CA -0.722 55.397 56.048 0.119 0.000 1.154 1048 H CB 1.821 31.618 29.762 0.059 0.000 1.765 1048 H HN 0.405 nan 8.280 nan 0.000 0.549 1049 H N -0.385 118.762 119.070 0.128 0.000 3.079 1049 H HA 0.751 5.307 4.556 0.000 0.000 0.356 1049 H C -1.923 173.434 175.328 0.048 0.000 1.221 1049 H CA -0.898 55.191 56.048 0.067 0.000 1.185 1049 H CB 1.162 30.949 29.762 0.041 0.000 1.882 1049 H HN 0.795 nan 8.280 nan 0.000 0.543 1050 A N 1.663 124.458 122.820 -0.042 0.000 2.572 1050 A HA 0.722 5.042 4.320 0.000 0.000 0.295 1050 A C -1.028 176.541 177.584 -0.024 0.000 1.072 1050 A CA -0.133 51.843 52.037 -0.101 0.000 0.691 1050 A CB 1.651 20.612 19.000 -0.066 0.000 1.291 1050 A HN 1.415 nan 8.150 nan 0.000 0.404 1051 S N -0.261 115.420 115.700 -0.032 0.000 2.541 1051 S HA 0.915 5.385 4.470 0.000 0.000 0.271 1051 S C -0.634 173.962 174.600 -0.007 0.000 1.133 1051 S CA -0.106 58.094 58.200 -0.000 0.000 0.876 1051 S CB 1.627 64.841 63.200 0.023 0.000 1.105 1051 S HN 2.399 nan 8.310 nan 0.000 0.470 1052 A N 1.061 123.882 122.820 0.001 0.000 2.449 1052 A HA 0.949 5.269 4.320 0.000 0.000 0.302 1052 A C 0.016 177.602 177.584 0.003 0.000 1.048 1052 A CA -0.540 51.496 52.037 -0.001 0.000 0.708 1052 A CB 1.227 20.225 19.000 -0.004 0.000 1.274 1052 A HN 1.829 nan 8.150 nan 0.000 0.410 1053 A N 1.996 124.817 122.820 0.003 0.000 2.332 1053 A HA 0.694 5.014 4.320 0.000 0.000 0.258 1053 A C -2.146 175.440 177.584 0.003 0.000 1.087 1053 A CA -1.131 50.908 52.037 0.004 0.000 0.802 1053 A CB -0.912 18.091 19.000 0.004 0.000 1.042 1053 A HN 0.646 nan 8.150 nan 0.000 0.489 1054 P HA 0.348 nan 4.420 nan 0.000 0.261 1054 P C -0.508 176.793 177.300 0.002 0.000 1.173 1054 P CA 0.873 63.975 63.100 0.003 0.000 0.760 1054 P CB 0.484 32.186 31.700 0.004 0.000 0.783 1055 A N 2.640 125.461 122.820 0.001 0.000 2.594 1055 A HA 0.586 4.906 4.320 0.000 0.000 0.295 1055 A C -0.775 176.809 177.584 -0.000 0.000 1.071 1055 A CA -0.855 51.182 52.037 0.000 0.000 0.685 1055 A CB 1.488 20.487 19.000 -0.001 0.000 1.285 1055 A HN 0.538 nan 8.150 nan 0.000 0.405 1056 R N 2.528 123.028 120.500 -0.000 0.000 2.234 1056 R HA 0.492 4.832 4.340 0.000 0.000 0.324 1056 R C -2.106 174.194 176.300 -0.001 0.000 1.054 1056 R CA -0.992 55.108 56.100 -0.001 0.000 0.912 1056 R CB 0.374 30.674 30.300 -0.000 0.000 1.030 1056 R HN 0.637 nan 8.270 nan 0.000 0.455 1057 P HA 0.131 nan 4.420 nan 0.000 0.275 1057 P C -0.911 176.387 177.300 -0.002 0.000 1.228 1057 P CA -0.184 62.915 63.100 -0.002 0.000 0.786 1057 P CB 0.875 32.574 31.700 -0.002 0.000 0.927 1058 Q N 2.756 122.554 119.800 -0.003 0.000 2.313 1058 Q HA 0.396 4.736 4.340 0.000 0.000 0.266 1058 Q C -1.731 174.267 176.000 -0.003 0.000 0.989 1058 Q CA -0.953 54.849 55.803 -0.003 0.000 0.890 1058 Q CB -1.464 27.272 28.738 -0.003 0.000 1.200 1058 Q HN 0.484 nan 8.270 nan 0.000 0.396 1059 P HA 0.000 nan 4.420 nan 0.000 0.000 1059 P CA 0.000 63.099 63.100 -0.002 0.000 0.000 1059 P CB 0.000 31.699 31.700 -0.002 0.000 0.000