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 3h8d_1_H DATA FIRST_RESID 675 DATA SEQUENCE GTSSAFSSYF NNKVGIPQEH VDHDDFDANQ LLNKINE 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 675 G HA2 0.000 nan 3.960 nan 0.000 0.244 675 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 675 G C 0.000 174.883 174.900 -0.029 0.000 0.946 675 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 676 T N -0.234 114.302 114.554 -0.030 0.000 2.898 676 T HA 0.554 4.903 4.350 -0.001 0.000 0.301 676 T C 1.284 176.011 174.700 0.046 0.000 1.049 676 T CA 0.346 62.426 62.100 -0.033 0.000 1.095 676 T CB 1.246 70.108 68.868 -0.009 0.000 0.976 676 T HN 1.801 nan 8.240 nan 0.000 0.539 677 S N 1.693 117.431 115.700 0.063 0.000 2.569 677 S HA 0.084 4.553 4.470 -0.001 0.000 0.274 677 S C 1.682 176.367 174.600 0.140 0.000 1.353 677 S CA -0.181 58.075 58.200 0.093 0.000 1.023 677 S CB 0.414 63.671 63.200 0.095 0.000 0.876 677 S HN 1.194 nan 8.310 nan 0.000 0.540 678 S N 2.070 117.831 115.700 0.101 0.000 2.402 678 S HA -0.069 4.401 4.470 -0.001 0.000 0.229 678 S C 1.983 176.654 174.600 0.118 0.000 1.021 678 S CA 0.703 58.961 58.200 0.096 0.000 0.974 678 S CB -1.181 62.058 63.200 0.064 0.000 0.800 678 S HN 1.166 nan 8.310 nan 0.000 0.484 679 A N 0.917 123.814 122.820 0.128 0.000 1.930 679 A HA 0.131 4.451 4.320 -0.001 0.000 0.217 679 A C 1.932 179.639 177.584 0.205 0.000 1.175 679 A CA 1.205 53.323 52.037 0.136 0.000 0.627 679 A CB -0.973 18.093 19.000 0.110 0.000 0.815 679 A HN 0.572 nan 8.150 nan 0.000 0.443 680 F N 1.754 121.773 119.950 0.115 0.000 2.113 680 F HA -0.170 4.356 4.527 -0.000 0.000 0.297 680 F C 2.838 178.799 175.800 0.268 0.000 1.103 680 F CA 1.984 60.102 58.000 0.196 0.000 1.248 680 F CB -0.294 38.779 39.000 0.122 0.000 0.999 680 F HN 0.326 nan 8.300 nan 0.000 0.475 681 S N -1.066 114.807 115.700 0.288 0.000 2.370 681 S HA -0.230 4.240 4.470 -0.001 0.000 0.226 681 S C 2.243 176.899 174.600 0.094 0.000 1.033 681 S CA 1.562 59.865 58.200 0.172 0.000 1.011 681 S CB -1.112 62.175 63.200 0.145 0.000 0.852 681 S HN 0.387 nan 8.310 nan 0.000 0.457 682 S N 0.886 116.639 115.700 0.088 0.000 2.353 682 S HA -0.106 4.363 4.470 -0.001 0.000 0.222 682 S C 1.557 176.165 174.600 0.012 0.000 1.035 682 S CA 1.452 59.682 58.200 0.050 0.000 1.025 682 S CB -0.797 62.441 63.200 0.063 0.000 0.902 682 S HN 0.759 nan 8.310 nan 0.000 0.440 683 Y N 0.925 121.172 120.300 -0.089 0.000 2.114 683 Y HA -0.238 4.311 4.550 -0.001 0.000 0.282 683 Y C 1.982 177.760 175.900 -0.204 0.000 1.165 683 Y CA 1.999 60.004 58.100 -0.159 0.000 1.148 683 Y CB -0.795 37.535 38.460 -0.218 0.000 0.972 683 Y HN 0.311 nan 8.280 nan 0.000 0.504 684 F N 1.264 120.803 119.950 -0.685 0.000 2.113 684 F HA -0.187 4.340 4.527 -0.000 0.000 0.297 684 F C 2.311 177.858 175.800 -0.422 0.000 1.103 684 F CA 2.052 59.622 58.000 -0.717 0.000 1.248 684 F CB -0.574 38.145 39.000 -0.470 0.000 0.999 684 F HN 0.099 nan 8.300 nan 0.000 0.475 685 N N 0.325 119.004 118.700 -0.035 0.000 2.223 685 N HA -0.205 4.535 4.740 -0.001 0.000 0.185 685 N C 1.363 176.781 175.510 -0.154 0.000 1.016 685 N CA 1.393 54.419 53.050 -0.040 0.000 0.863 685 N CB -0.477 38.024 38.487 0.023 0.000 0.983 685 N HN 0.369 nan 8.380 nan 0.000 0.429 686 N N 0.420 118.996 118.700 -0.206 0.000 2.290 686 N HA 0.028 4.768 4.740 -0.001 0.000 0.179 686 N C 1.293 176.643 175.510 -0.266 0.000 1.016 686 N CA 0.771 53.706 53.050 -0.190 0.000 0.871 686 N CB 0.338 38.745 38.487 -0.133 0.000 0.987 686 N HN 0.026 nan 8.380 nan 0.000 0.431 687 K N -0.765 119.363 120.400 -0.454 0.000 2.354 687 K HA 0.217 4.537 4.320 -0.001 0.000 0.194 687 K C 0.714 177.007 176.600 -0.512 0.000 1.045 687 K CA 0.333 56.338 56.287 -0.470 0.000 1.026 687 K CB 1.235 33.374 32.500 -0.601 0.000 0.866 687 K HN 0.071 nan 8.250 nan 0.000 0.530 688 V N -1.103 118.403 119.914 -0.681 0.000 3.449 688 V HA 0.362 4.481 4.120 -0.001 0.000 0.208 688 V C 0.896 176.691 176.094 -0.498 0.000 1.269 688 V CA 0.557 62.417 62.300 -0.735 0.000 1.301 688 V CB 0.820 31.794 31.823 -1.415 0.000 1.306 688 V HN 0.349 nan 8.190 nan 0.000 0.531 689 G N -0.110 108.406 108.800 -0.473 0.000 2.367 689 G HA2 0.339 4.299 3.960 -0.001 0.000 0.272 689 G HA3 0.339 4.299 3.960 -0.001 0.000 0.272 689 G C -1.912 173.047 174.900 0.099 0.000 1.271 689 G CA -0.706 44.315 45.100 -0.130 0.000 0.893 689 G HN 0.162 nan 8.290 nan 0.000 0.485 690 I N 3.073 123.723 120.570 0.133 0.000 2.312 690 I HA 0.309 4.478 4.170 -0.001 0.000 0.291 690 I C -1.741 174.499 176.117 0.205 0.000 1.031 690 I CA -1.646 59.749 61.300 0.158 0.000 1.293 690 I CB 1.535 39.580 38.000 0.075 0.000 1.403 690 I HN 0.182 nan 8.210 nan 0.000 0.484 691 P HA 0.088 nan 4.420 nan 0.000 0.268 691 P C -0.912 176.400 177.300 0.020 0.000 1.205 691 P CA -0.111 62.999 63.100 0.018 0.000 0.771 691 P CB 0.833 32.406 31.700 -0.213 0.000 0.858 692 Q N 0.874 120.687 119.800 0.021 0.000 2.495 692 Q HA 0.424 4.764 4.340 -0.001 0.000 0.283 692 Q C -0.491 175.514 176.000 0.009 0.000 1.097 692 Q CA -0.859 54.955 55.803 0.018 0.000 0.836 692 Q CB 1.290 30.048 28.738 0.033 0.000 1.426 692 Q HN 0.412 nan 8.270 nan 0.000 0.459 693 E N 0.352 120.555 120.200 0.005 0.000 2.277 693 E HA 0.187 4.537 4.350 -0.001 0.000 0.274 693 E C -1.317 175.301 176.600 0.029 0.000 1.022 693 E CA -0.283 56.119 56.400 0.004 0.000 0.853 693 E CB 0.681 30.365 29.700 -0.027 0.000 1.086 693 E HN 0.452 nan 8.360 nan 0.000 0.397 694 H N 2.708 121.749 119.070 -0.048 0.000 2.552 694 H HA 0.412 4.967 4.556 -0.001 0.000 0.311 694 H C -1.168 174.110 175.328 -0.083 0.000 1.071 694 H CA -0.714 55.302 56.048 -0.054 0.000 1.307 694 H CB 0.766 30.505 29.762 -0.039 0.000 1.416 694 H HN 0.232 nan 8.280 nan 0.000 0.464 695 V N 5.848 125.372 119.914 -0.651 0.000 2.406 695 V HA 0.198 4.318 4.120 -0.001 0.000 0.272 695 V C -0.543 175.047 176.094 -0.840 0.000 1.043 695 V CA -0.369 61.543 62.300 -0.647 0.000 0.915 695 V CB 1.061 32.538 31.823 -0.576 0.000 0.988 695 V HN 0.932 nan 8.190 nan 0.000 0.466 696 D N 5.404 125.498 120.400 -0.510 0.000 2.441 696 D HA 0.259 4.899 4.640 -0.001 0.000 0.231 696 D C 0.919 177.137 176.300 -0.138 0.000 1.073 696 D CA -0.319 53.528 54.000 -0.254 0.000 0.850 696 D CB 0.852 41.637 40.800 -0.026 0.000 1.062 696 D HN 0.736 nan 8.370 nan 0.000 0.524 697 H N 2.234 121.295 119.070 -0.015 0.000 2.421 697 H HA -0.095 4.461 4.556 -0.001 0.000 0.298 697 H C 0.675 176.066 175.328 0.105 0.000 1.087 697 H CA 0.988 57.066 56.048 0.050 0.000 1.330 697 H CB 0.574 30.344 29.762 0.014 0.000 1.388 697 H HN 0.532 nan 8.280 nan 0.000 0.526 698 D N 0.520 121.027 120.400 0.177 0.000 2.194 698 D HA -0.089 4.551 4.640 -0.001 0.000 0.204 698 D C 1.558 177.914 176.300 0.094 0.000 0.964 698 D CA 0.563 54.636 54.000 0.121 0.000 0.846 698 D CB -0.026 40.828 40.800 0.090 0.000 0.962 698 D HN 0.325 nan 8.370 nan 0.000 0.490 699 D N 0.206 120.661 120.400 0.092 0.000 2.097 699 D HA -0.126 4.513 4.640 -0.001 0.000 0.197 699 D C 1.787 178.139 176.300 0.086 0.000 0.984 699 D CA 0.466 54.511 54.000 0.074 0.000 0.826 699 D CB -0.496 40.348 40.800 0.074 0.000 0.973 699 D HN 0.167 nan 8.370 nan 0.000 0.460 700 F N 1.730 121.679 119.950 -0.002 0.000 2.113 700 F HA -0.166 4.361 4.527 -0.000 0.000 0.297 700 F C 1.746 177.557 175.800 0.019 0.000 1.103 700 F CA 1.377 59.379 58.000 0.003 0.000 1.248 700 F CB 0.049 39.046 39.000 -0.006 0.000 0.999 700 F HN -0.193 nan 8.300 nan 0.000 0.475 701 D N 0.404 120.905 120.400 0.169 0.000 2.178 701 D HA -0.106 4.533 4.640 -0.001 0.000 0.202 701 D C 2.311 178.591 176.300 -0.033 0.000 0.974 701 D CA 1.251 55.290 54.000 0.066 0.000 0.841 701 D CB -0.638 40.245 40.800 0.138 0.000 0.953 701 D HN 0.392 nan 8.370 nan 0.000 0.478 702 A N 1.155 123.964 122.820 -0.018 0.000 1.898 702 A HA -0.166 4.154 4.320 -0.001 0.000 0.216 702 A C 2.024 179.563 177.584 -0.075 0.000 1.181 702 A CA 1.092 53.111 52.037 -0.031 0.000 0.620 702 A CB -0.393 18.603 19.000 -0.007 0.000 0.819 702 A HN 0.121 nan 8.150 nan 0.000 0.442 703 N N -0.249 118.378 118.700 -0.122 0.000 2.166 703 N HA -0.141 4.598 4.740 -0.001 0.000 0.186 703 N C 1.848 177.232 175.510 -0.210 0.000 1.019 703 N CA 1.298 54.250 53.050 -0.163 0.000 0.856 703 N CB -0.271 38.103 38.487 -0.188 0.000 0.993 703 N HN 0.487 nan 8.380 nan 0.000 0.426 704 Q N 0.856 120.474 119.800 -0.303 0.000 2.050 704 Q HA -0.092 4.247 4.340 -0.001 0.000 0.202 704 Q C 2.234 178.158 176.000 -0.127 0.000 0.980 704 Q CA 0.642 56.292 55.803 -0.255 0.000 0.840 704 Q CB -0.673 27.890 28.738 -0.291 0.000 0.898 704 Q HN 0.271 nan 8.270 nan 0.000 0.424 705 L N 0.776 121.944 121.223 -0.092 0.000 2.043 705 L HA -0.167 4.173 4.340 -0.001 0.000 0.212 705 L C 2.159 178.999 176.870 -0.051 0.000 1.075 705 L CA 1.531 56.339 54.840 -0.053 0.000 0.752 705 L CB -0.711 41.328 42.059 -0.034 0.000 0.891 705 L HN 0.149 nan 8.230 nan 0.000 0.432 706 L N -0.464 120.723 121.223 -0.061 0.000 2.201 706 L HA -0.189 4.151 4.340 -0.001 0.000 0.212 706 L C 2.163 179.003 176.870 -0.051 0.000 1.105 706 L CA 0.816 55.626 54.840 -0.050 0.000 0.775 706 L CB -0.688 41.342 42.059 -0.049 0.000 0.913 706 L HN 0.369 nan 8.230 nan 0.000 0.440 707 N N 0.250 118.910 118.700 -0.066 0.000 2.223 707 N HA -0.169 4.570 4.740 -0.001 0.000 0.185 707 N C 1.675 177.160 175.510 -0.041 0.000 1.016 707 N CA 1.209 54.225 53.050 -0.058 0.000 0.863 707 N CB -0.060 38.382 38.487 -0.075 0.000 0.983 707 N HN 0.396 nan 8.380 nan 0.000 0.429 708 K N 0.201 120.578 120.400 -0.039 0.000 2.099 708 K HA 0.188 4.508 4.320 -0.001 0.000 0.203 708 K C 2.040 178.627 176.600 -0.022 0.000 1.047 708 K CA 0.373 56.644 56.287 -0.027 0.000 0.963 708 K CB 0.046 32.532 32.500 -0.024 0.000 0.759 708 K HN 0.057 nan 8.250 nan 0.000 0.451 709 I N 2.077 122.633 120.570 -0.023 0.000 2.163 709 I HA -0.295 3.875 4.170 -0.001 0.000 0.243 709 I C 1.097 177.204 176.117 -0.018 0.000 1.085 709 I CA 1.176 62.465 61.300 -0.019 0.000 1.347 709 I CB -0.232 37.756 38.000 -0.019 0.000 1.044 709 I HN 0.172 nan 8.210 nan 0.000 0.408 710 N N 0.562 119.249 118.700 -0.021 0.000 2.322 710 N HA 0.025 4.764 4.740 -0.001 0.000 0.194 710 N C 0.520 176.020 175.510 -0.017 0.000 1.126 710 N CA 0.094 53.133 53.050 -0.019 0.000 0.845 710 N CB -0.093 38.381 38.487 -0.021 0.000 0.976 710 N HN 0.477 nan 8.380 nan 0.000 0.475 711 E N 0.000 120.190 120.200 -0.017 0.000 2.725 711 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 711 E CA 0.000 56.391 56.400 -0.014 0.000 0.976 711 E CB 0.000 29.691 29.700 -0.014 0.000 0.812 711 E HN 0.000 nan 8.360 nan 0.000 0.440