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 3a9k_1_C DATA FIRST_RESID 688 DATA SEQUENCE GAPWNCDSCT FLNHPALNRC EQCEMPRYT 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 688 G HA2 0.000 nan 3.960 nan 0.000 0.244 688 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 688 G C 0.000 174.911 174.900 0.018 0.000 0.946 688 G CA 0.000 45.117 45.100 0.029 0.000 0.502 689 A N 0.410 123.253 122.820 0.038 0.000 2.304 689 A HA 0.826 5.151 4.320 0.009 0.000 0.301 689 A C -2.434 175.187 177.584 0.062 0.000 1.132 689 A CA -1.130 50.922 52.037 0.026 0.000 0.819 689 A CB 0.268 19.288 19.000 0.033 0.000 1.094 689 A HN 0.357 nan 8.150 nan 0.000 0.492 690 P HA 0.108 nan 4.420 nan 0.000 0.266 690 P C -0.684 176.640 177.300 0.041 0.000 1.195 690 P CA 0.336 63.409 63.100 -0.045 0.000 0.768 690 P CB 0.288 31.899 31.700 -0.148 0.000 0.838 691 W N 1.493 122.726 121.300 -0.113 0.000 2.785 691 W HA 0.475 5.141 4.660 0.010 0.000 0.333 691 W C -1.281 175.173 176.519 -0.107 0.000 1.062 691 W CA -0.964 56.316 57.345 -0.108 0.000 1.233 691 W CB 0.296 29.678 29.460 -0.131 0.000 1.413 691 W HN 0.234 nan 8.180 nan 0.000 0.489 692 N N 1.846 120.583 118.700 0.062 0.000 2.472 692 N HA 0.213 4.959 4.740 0.009 0.000 0.277 692 N C -0.205 175.380 175.510 0.125 0.000 1.081 692 N CA -0.086 52.938 53.050 -0.044 0.000 0.973 692 N CB 1.224 39.696 38.487 -0.025 0.000 1.105 692 N HN 0.540 nan 8.380 nan 0.000 0.470 693 C N 2.515 121.825 119.300 0.016 0.000 2.634 693 C HA 0.038 4.503 4.460 0.009 0.000 0.418 693 C C 1.382 176.457 174.990 0.141 0.000 1.373 693 C CA -0.359 58.769 59.018 0.184 0.000 1.756 693 C CB -0.521 27.280 27.740 0.101 0.000 2.589 693 C HN 0.734 nan 8.230 nan 0.000 0.602 694 D N 2.281 122.774 120.400 0.155 0.000 2.221 694 D HA -0.094 4.552 4.640 0.009 0.000 0.204 694 D C 2.174 178.518 176.300 0.073 0.000 0.982 694 D CA 1.823 55.880 54.000 0.095 0.000 0.857 694 D CB 0.053 40.901 40.800 0.080 0.000 0.934 694 D HN 0.717 nan 8.370 nan 0.000 0.475 695 S N -0.698 115.050 115.700 0.079 0.000 2.371 695 S HA -0.067 4.408 4.470 0.009 0.000 0.219 695 S C 2.077 176.708 174.600 0.050 0.000 1.040 695 S CA 1.051 59.285 58.200 0.058 0.000 0.958 695 S CB -0.113 63.121 63.200 0.056 0.000 0.860 695 S HN 0.506 nan 8.310 nan 0.000 0.487 696 C N 0.812 120.147 119.300 0.059 0.000 3.038 696 C HA 0.514 4.979 4.460 0.009 0.000 0.279 696 C C 1.595 176.624 174.990 0.066 0.000 1.276 696 C CA 0.827 59.878 59.018 0.054 0.000 1.697 696 C CB -0.530 27.238 27.740 0.047 0.000 2.032 696 C HN 0.868 nan 8.230 nan 0.000 0.636 697 T N -2.716 111.873 114.554 0.058 0.000 7.013 697 T HA -0.296 4.060 4.350 0.009 0.000 0.288 697 T C -0.163 174.537 174.700 -0.000 0.000 2.146 697 T CA 0.970 63.087 62.100 0.027 0.000 3.498 697 T CB -2.945 65.931 68.868 0.013 0.000 1.517 697 T HN 1.140 nan 8.240 nan 0.000 1.113 698 F N 2.144 122.027 119.950 -0.112 0.000 2.623 698 F HA 0.467 4.992 4.527 -0.004 0.000 0.383 698 F C 0.565 176.205 175.800 -0.268 0.000 1.077 698 F CA -0.917 56.983 58.000 -0.166 0.000 1.268 698 F CB 0.440 39.339 39.000 -0.169 0.000 1.053 698 F HN 0.410 nan 8.300 nan 0.000 0.571 699 L N 8.126 128.701 121.223 -1.080 0.000 2.312 699 L HA 0.263 4.608 4.340 0.009 0.000 0.287 699 L C -0.418 175.869 176.870 -0.971 0.000 1.091 699 L CA 0.074 54.416 54.840 -0.830 0.000 0.846 699 L CB -0.564 41.141 42.059 -0.590 0.000 1.219 699 L HN 0.512 nan 8.230 nan 0.000 0.439 700 N N 2.474 120.625 118.700 -0.914 0.000 2.492 700 N HA 0.138 4.884 4.740 0.009 0.000 0.289 700 N C -0.774 174.428 175.510 -0.513 0.000 1.133 700 N CA -0.553 52.028 53.050 -0.783 0.000 0.961 700 N CB 0.938 38.532 38.487 -1.488 0.000 1.186 700 N HN 0.615 nan 8.380 nan 0.000 0.493 701 H N 1.790 120.739 119.070 -0.202 0.000 2.815 701 H HA 0.084 4.645 4.556 0.008 0.000 0.350 701 H C -1.317 174.126 175.328 0.192 0.000 1.080 701 H CA -0.830 55.212 56.048 -0.011 0.000 1.433 701 H CB 1.021 30.805 29.762 0.037 0.000 1.432 701 H HN 0.370 nan 8.280 nan 0.000 0.592 702 P HA -0.120 nan 4.420 nan 0.000 0.225 702 P C 0.581 178.068 177.300 0.312 0.000 1.148 702 P CA 1.418 64.656 63.100 0.230 0.000 0.779 702 P CB 0.063 31.774 31.700 0.018 0.000 0.780 703 A N -0.865 122.267 122.820 0.520 0.000 2.167 703 A HA 0.077 4.403 4.320 0.009 0.000 0.214 703 A C 1.161 178.917 177.584 0.286 0.000 1.151 703 A CA 0.357 52.615 52.037 0.368 0.000 0.735 703 A CB -0.740 18.456 19.000 0.327 0.000 0.802 703 A HN 0.153 nan 8.150 nan 0.000 0.467 704 L N 0.478 121.932 121.223 0.386 0.000 2.307 704 L HA 0.249 4.594 4.340 0.009 0.000 0.282 704 L C 0.853 177.953 176.870 0.383 0.000 1.051 704 L CA -0.633 54.414 54.840 0.345 0.000 0.804 704 L CB 1.382 43.649 42.059 0.347 0.000 1.197 704 L HN 0.451 nan 8.230 nan 0.000 0.431 705 N N 1.329 120.160 118.700 0.219 0.000 2.325 705 N HA 0.038 4.783 4.740 0.009 0.000 0.182 705 N C 0.049 175.612 175.510 0.089 0.000 1.088 705 N CA 0.026 53.114 53.050 0.064 0.000 0.879 705 N CB 0.451 38.958 38.487 0.033 0.000 0.983 705 N HN 0.495 nan 8.380 nan 0.000 0.471 706 R N -0.812 119.851 120.500 0.272 0.000 2.795 706 R HA 0.416 4.762 4.340 0.009 0.000 0.275 706 R C -1.119 175.437 176.300 0.427 0.000 0.981 706 R CA -0.892 55.384 56.100 0.293 0.000 0.917 706 R CB 1.605 31.998 30.300 0.154 0.000 1.202 706 R HN 0.083 nan 8.270 nan 0.000 0.469 707 C N 1.863 121.396 119.300 0.389 0.000 2.648 707 C HA 0.003 4.469 4.460 0.009 0.000 0.419 707 C C 2.000 177.028 174.990 0.064 0.000 1.352 707 C CA 0.209 59.337 59.018 0.183 0.000 1.816 707 C CB -0.326 27.495 27.740 0.135 0.000 2.598 707 C HN 0.995 nan 8.230 nan 0.000 0.598 708 E N 1.651 121.853 120.200 0.002 0.000 2.153 708 E HA -0.191 4.164 4.350 0.009 0.000 0.194 708 E C 1.631 178.107 176.600 -0.207 0.000 0.988 708 E CA 1.487 57.837 56.400 -0.084 0.000 0.811 708 E CB 0.202 29.847 29.700 -0.091 0.000 0.746 708 E HN 0.792 nan 8.360 nan 0.000 0.466 709 Q N -0.756 118.868 119.800 -0.295 0.000 2.107 709 Q HA -0.043 4.302 4.340 0.009 0.000 0.195 709 Q C 2.392 178.313 176.000 -0.131 0.000 0.964 709 Q CA 1.458 57.084 55.803 -0.295 0.000 0.833 709 Q CB 0.016 28.524 28.738 -0.383 0.000 0.910 709 Q HN 0.531 nan 8.270 nan 0.000 0.465 710 C N -0.938 118.325 119.300 -0.063 0.000 3.336 710 C HA 0.414 4.880 4.460 0.009 0.000 0.291 710 C C 0.517 175.516 174.990 0.016 0.000 1.363 710 C CA -0.266 58.741 59.018 -0.017 0.000 1.737 710 C CB -0.090 27.652 27.740 0.003 0.000 2.274 710 C HN 0.598 nan 8.230 nan 0.000 0.663 711 E N -0.107 120.112 120.200 0.031 0.000 3.673 711 E HA -0.178 4.177 4.350 0.009 0.000 0.309 711 E C -0.179 176.470 176.600 0.082 0.000 0.819 711 E CA 0.788 57.221 56.400 0.056 0.000 1.111 711 E CB -1.248 28.471 29.700 0.031 0.000 1.561 711 E HN 0.614 nan 8.360 nan 0.000 0.450 712 M N 0.782 120.441 119.600 0.100 0.000 2.239 712 M HA 0.189 4.674 4.480 0.009 0.000 0.348 712 M C -2.097 174.285 176.300 0.137 0.000 1.239 712 M CA -1.827 53.536 55.300 0.105 0.000 1.114 712 M CB -0.780 31.882 32.600 0.104 0.000 1.641 712 M HN -0.232 nan 8.290 nan 0.000 0.453 713 P HA 0.051 nan 4.420 nan 0.000 0.267 713 P C 0.504 177.759 177.300 -0.076 0.000 1.200 713 P CA -0.023 63.089 63.100 0.019 0.000 0.772 713 P CB 0.322 32.029 31.700 0.011 0.000 0.855 714 R N 1.623 121.900 120.500 -0.373 0.000 2.096 714 R HA -0.103 4.243 4.340 0.009 0.000 0.235 714 R C -0.011 175.907 176.300 -0.637 0.000 1.127 714 R CA 1.419 56.988 56.100 -0.885 0.000 0.968 714 R CB -0.692 28.451 30.300 -1.929 0.000 0.861 714 R HN 0.414 nan 8.270 nan 0.000 0.440 715 Y N 0.872 121.047 120.300 -0.208 0.000 2.509 715 Y HA 0.439 4.996 4.550 0.012 0.000 0.341 715 Y C 0.444 176.305 175.900 -0.065 0.000 1.038 715 Y CA -0.665 57.361 58.100 -0.123 0.000 1.089 715 Y CB 2.313 40.694 38.460 -0.131 0.000 1.241 715 Y HN 0.050 nan 8.280 nan 0.000 0.468 716 T N 0.000 114.644 114.554 0.150 0.000 0.000 716 T HA 0.000 4.355 4.350 0.009 0.000 0.000 716 T CA 0.000 62.148 62.100 0.079 0.000 0.000 716 T CB 0.000 68.900 68.868 0.054 0.000 0.000 716 T HN 0.000 nan 8.240 nan 0.000 0.000