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_E DATA FIRST_RESID 674 DATA SEQUENCE SGTSSAFSSY FNNKVGIPQE HVDHDDFDAN QLLNKINE 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 674 S HA 0.000 nan 4.470 nan 0.000 0.327 674 S C 0.000 174.591 174.600 -0.015 0.000 1.055 674 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 674 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 675 G N 1.167 109.953 108.800 -0.023 0.000 2.888 675 G HA2 0.043 4.003 3.960 -0.001 0.000 0.441 675 G HA3 0.043 4.003 3.960 -0.001 0.000 0.441 675 G C -0.166 174.709 174.900 -0.043 0.000 1.461 675 G CA -0.150 44.934 45.100 -0.027 0.000 0.897 675 G HN 1.706 nan 8.290 nan 0.000 0.547 676 T N -1.556 112.973 114.554 -0.042 0.000 2.882 676 T HA 0.679 5.028 4.350 -0.001 0.000 0.287 676 T C 1.233 175.959 174.700 0.043 0.000 1.014 676 T CA 0.592 62.662 62.100 -0.050 0.000 1.049 676 T CB 1.297 70.125 68.868 -0.066 0.000 1.001 676 T HN 2.279 nan 8.240 nan 0.000 0.525 677 S N 1.207 116.944 115.700 0.062 0.000 2.580 677 S HA 0.095 4.564 4.470 -0.001 0.000 0.266 677 S C 1.575 176.261 174.600 0.144 0.000 1.354 677 S CA -0.097 58.158 58.200 0.093 0.000 1.008 677 S CB 0.568 63.822 63.200 0.090 0.000 0.898 677 S HN 0.830 nan 8.310 nan 0.000 0.555 678 S N 1.117 116.880 115.700 0.105 0.000 2.383 678 S HA -0.045 4.424 4.470 -0.001 0.000 0.227 678 S C 2.102 176.775 174.600 0.122 0.000 1.026 678 S CA 1.055 59.315 58.200 0.100 0.000 0.981 678 S CB -1.177 62.062 63.200 0.066 0.000 0.818 678 S HN 0.941 nan 8.310 nan 0.000 0.472 679 A N 0.212 123.109 122.820 0.129 0.000 1.933 679 A HA -0.023 4.296 4.320 -0.001 0.000 0.218 679 A C 1.927 179.634 177.584 0.205 0.000 1.175 679 A CA 1.476 53.595 52.037 0.136 0.000 0.628 679 A CB -0.891 18.175 19.000 0.111 0.000 0.814 679 A HN 0.650 nan 8.150 nan 0.000 0.444 680 F N 0.904 120.926 119.950 0.120 0.000 2.128 680 F HA -0.090 4.435 4.527 -0.004 0.000 0.295 680 F C 2.626 178.575 175.800 0.249 0.000 1.100 680 F CA 1.763 59.885 58.000 0.204 0.000 1.260 680 F CB -0.274 38.805 39.000 0.132 0.000 1.009 680 F HN 0.189 nan 8.300 nan 0.000 0.476 681 S N -0.616 115.260 115.700 0.295 0.000 2.387 681 S HA -0.263 4.206 4.470 -0.001 0.000 0.230 681 S C 2.243 176.895 174.600 0.086 0.000 1.035 681 S CA 1.479 59.782 58.200 0.172 0.000 1.014 681 S CB -0.732 62.553 63.200 0.141 0.000 0.836 681 S HN 0.522 nan 8.310 nan 0.000 0.466 682 S N 0.226 115.975 115.700 0.083 0.000 2.345 682 S HA -0.151 4.318 4.470 -0.001 0.000 0.220 682 S C 1.758 176.362 174.600 0.007 0.000 1.031 682 S CA 1.338 59.566 58.200 0.046 0.000 0.996 682 S CB -0.631 62.605 63.200 0.060 0.000 0.882 682 S HN 0.628 nan 8.310 nan 0.000 0.445 683 Y N 1.059 121.304 120.300 -0.091 0.000 2.081 683 Y HA -0.199 4.353 4.550 0.003 0.000 0.280 683 Y C 1.947 177.727 175.900 -0.200 0.000 1.163 683 Y CA 2.219 60.223 58.100 -0.159 0.000 1.135 683 Y CB -1.085 37.246 38.460 -0.215 0.000 0.970 683 Y HN 0.372 nan 8.280 nan 0.000 0.498 684 F N 1.439 120.911 119.950 -0.796 0.000 2.102 684 F HA -0.227 4.298 4.527 -0.002 0.000 0.298 684 F C 2.288 177.808 175.800 -0.467 0.000 1.105 684 F CA 2.205 59.715 58.000 -0.817 0.000 1.239 684 F CB -0.573 38.107 39.000 -0.534 0.000 0.991 684 F HN 0.164 nan 8.300 nan 0.000 0.474 685 N N 0.267 118.908 118.700 -0.097 0.000 2.166 685 N HA -0.185 4.555 4.740 -0.001 0.000 0.186 685 N C 1.308 176.711 175.510 -0.179 0.000 1.019 685 N CA 1.252 54.251 53.050 -0.085 0.000 0.856 685 N CB -0.439 38.046 38.487 -0.003 0.000 0.993 685 N HN 0.356 nan 8.380 nan 0.000 0.426 686 N N 0.781 119.357 118.700 -0.207 0.000 2.354 686 N HA -0.022 4.718 4.740 -0.001 0.000 0.179 686 N C 1.290 176.653 175.510 -0.245 0.000 1.021 686 N CA 0.825 53.768 53.050 -0.179 0.000 0.887 686 N CB 0.186 38.603 38.487 -0.116 0.000 0.974 686 N HN 0.232 nan 8.380 nan 0.000 0.437 687 K N -0.335 119.808 120.400 -0.427 0.000 2.399 687 K HA 0.243 4.563 4.320 -0.001 0.000 0.196 687 K C 1.308 177.614 176.600 -0.489 0.000 1.103 687 K CA 0.260 56.282 56.287 -0.441 0.000 0.986 687 K CB 1.150 33.326 32.500 -0.539 0.000 0.952 687 K HN -0.024 nan 8.250 nan 0.000 0.541 688 V N -1.087 118.418 119.914 -0.681 0.000 3.449 688 V HA 0.385 4.504 4.120 -0.001 0.000 0.208 688 V C 0.929 176.717 176.094 -0.511 0.000 1.269 688 V CA 0.620 62.479 62.300 -0.735 0.000 1.301 688 V CB 0.849 31.834 31.823 -1.397 0.000 1.306 688 V HN 0.342 nan 8.190 nan 0.000 0.531 689 G N 0.095 108.591 108.800 -0.505 0.000 2.360 689 G HA2 0.348 4.308 3.960 -0.001 0.000 0.276 689 G HA3 0.348 4.308 3.960 -0.001 0.000 0.276 689 G C -2.033 172.913 174.900 0.078 0.000 1.256 689 G CA -0.619 44.393 45.100 -0.147 0.000 0.890 689 G HN 0.019 nan 8.290 nan 0.000 0.486 690 I N 2.919 123.562 120.570 0.123 0.000 2.297 690 I HA 0.330 4.500 4.170 -0.001 0.000 0.291 690 I C -1.848 174.389 176.117 0.200 0.000 1.033 690 I CA -2.518 58.871 61.300 0.148 0.000 1.253 690 I CB 0.331 38.372 38.000 0.069 0.000 1.396 690 I HN 0.203 nan 8.210 nan 0.000 0.476 691 P HA 0.146 nan 4.420 nan 0.000 0.268 691 P C -0.580 176.731 177.300 0.018 0.000 1.204 691 P CA -0.172 62.946 63.100 0.029 0.000 0.768 691 P CB 1.097 32.670 31.700 -0.211 0.000 0.842 692 Q N 1.039 120.848 119.800 0.016 0.000 2.359 692 Q HA 0.382 4.721 4.340 -0.001 0.000 0.275 692 Q C -0.388 175.612 176.000 -0.000 0.000 1.082 692 Q CA -0.930 54.881 55.803 0.013 0.000 0.849 692 Q CB 1.584 30.339 28.738 0.029 0.000 1.377 692 Q HN 0.408 nan 8.270 nan 0.000 0.452 693 E N 0.705 120.900 120.200 -0.009 0.000 2.331 693 E HA 0.108 4.457 4.350 -0.001 0.000 0.272 693 E C -1.072 175.534 176.600 0.009 0.000 1.036 693 E CA -0.070 56.322 56.400 -0.013 0.000 0.864 693 E CB 0.473 30.145 29.700 -0.047 0.000 1.035 693 E HN 0.405 nan 8.360 nan 0.000 0.408 694 H N 2.370 121.404 119.070 -0.060 0.000 2.562 694 H HA 0.404 4.960 4.556 -0.000 0.000 0.314 694 H C -1.103 174.168 175.328 -0.095 0.000 1.079 694 H CA -0.635 55.374 56.048 -0.064 0.000 1.349 694 H CB 0.506 30.239 29.762 -0.048 0.000 1.432 694 H HN 0.173 nan 8.280 nan 0.000 0.479 695 V N 6.106 125.577 119.914 -0.738 0.000 2.350 695 V HA 0.138 4.258 4.120 -0.001 0.000 0.276 695 V C -0.015 175.591 176.094 -0.815 0.000 1.028 695 V CA -0.588 61.307 62.300 -0.675 0.000 0.860 695 V CB 1.086 32.572 31.823 -0.562 0.000 0.990 695 V HN 0.826 nan 8.190 nan 0.000 0.453 696 D N 3.126 123.220 120.400 -0.511 0.000 2.461 696 D HA 0.247 4.886 4.640 -0.001 0.000 0.240 696 D C 0.989 177.208 176.300 -0.136 0.000 1.094 696 D CA -0.401 53.451 54.000 -0.247 0.000 0.868 696 D CB 0.772 41.559 40.800 -0.023 0.000 1.062 696 D HN 0.561 nan 8.370 nan 0.000 0.530 697 H N 1.908 120.972 119.070 -0.011 0.000 2.456 697 H HA -0.078 4.478 4.556 -0.001 0.000 0.296 697 H C 0.674 176.068 175.328 0.109 0.000 1.079 697 H CA 0.890 56.974 56.048 0.061 0.000 1.322 697 H CB 0.595 30.371 29.762 0.023 0.000 1.388 697 H HN 0.516 nan 8.280 nan 0.000 0.538 698 D N 0.469 120.973 120.400 0.173 0.000 2.194 698 D HA -0.087 4.552 4.640 -0.001 0.000 0.204 698 D C 1.501 177.860 176.300 0.098 0.000 0.964 698 D CA 0.566 54.639 54.000 0.121 0.000 0.846 698 D CB 0.044 40.896 40.800 0.087 0.000 0.962 698 D HN 0.328 nan 8.370 nan 0.000 0.490 699 D N 0.124 120.585 120.400 0.101 0.000 2.103 699 D HA -0.108 4.531 4.640 -0.001 0.000 0.199 699 D C 1.774 178.134 176.300 0.100 0.000 0.978 699 D CA 0.401 54.452 54.000 0.085 0.000 0.829 699 D CB -0.460 40.390 40.800 0.084 0.000 0.981 699 D HN 0.142 nan 8.370 nan 0.000 0.464 700 F N 1.848 121.802 119.950 0.007 0.000 2.075 700 F HA -0.172 4.354 4.527 -0.001 0.000 0.297 700 F C 1.775 177.591 175.800 0.026 0.000 1.113 700 F CA 1.441 59.448 58.000 0.012 0.000 1.218 700 F CB -0.038 38.969 39.000 0.013 0.000 0.984 700 F HN -0.193 nan 8.300 nan 0.000 0.472 701 D N 0.356 120.852 120.400 0.161 0.000 2.178 701 D HA -0.116 4.524 4.640 -0.001 0.000 0.202 701 D C 2.317 178.594 176.300 -0.039 0.000 0.974 701 D CA 1.334 55.367 54.000 0.055 0.000 0.841 701 D CB -0.667 40.214 40.800 0.135 0.000 0.953 701 D HN 0.388 nan 8.370 nan 0.000 0.478 702 A N 1.045 123.855 122.820 -0.015 0.000 1.898 702 A HA -0.159 4.160 4.320 -0.001 0.000 0.216 702 A C 2.019 179.562 177.584 -0.069 0.000 1.181 702 A CA 1.099 53.119 52.037 -0.028 0.000 0.620 702 A CB -0.379 18.619 19.000 -0.003 0.000 0.819 702 A HN 0.118 nan 8.150 nan 0.000 0.442 703 N N -0.326 118.309 118.700 -0.109 0.000 2.244 703 N HA -0.123 4.616 4.740 -0.001 0.000 0.183 703 N C 1.790 177.180 175.510 -0.200 0.000 1.016 703 N CA 1.108 54.072 53.050 -0.143 0.000 0.866 703 N CB -0.225 38.171 38.487 -0.152 0.000 0.980 703 N HN 0.466 nan 8.380 nan 0.000 0.430 704 Q N 0.803 120.426 119.800 -0.295 0.000 2.079 704 Q HA -0.081 4.258 4.340 -0.001 0.000 0.200 704 Q C 2.196 178.114 176.000 -0.137 0.000 0.974 704 Q CA 0.611 56.252 55.803 -0.269 0.000 0.840 704 Q CB -0.583 27.959 28.738 -0.326 0.000 0.898 704 Q HN 0.291 nan 8.270 nan 0.000 0.430 705 L N 0.527 121.690 121.223 -0.100 0.000 2.017 705 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 705 L C 2.135 178.973 176.870 -0.053 0.000 1.073 705 L CA 1.478 56.283 54.840 -0.059 0.000 0.745 705 L CB -0.661 41.375 42.059 -0.038 0.000 0.894 705 L HN 0.132 nan 8.230 nan 0.000 0.432 706 L N -0.287 120.900 121.223 -0.059 0.000 2.131 706 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 706 L C 2.263 179.103 176.870 -0.050 0.000 1.092 706 L CA 0.827 55.638 54.840 -0.048 0.000 0.759 706 L CB -0.743 41.289 42.059 -0.046 0.000 0.903 706 L HN 0.377 nan 8.230 nan 0.000 0.435 707 N N 0.461 119.120 118.700 -0.067 0.000 2.104 707 N HA -0.194 4.545 4.740 -0.001 0.000 0.190 707 N C 1.732 177.216 175.510 -0.044 0.000 1.024 707 N CA 1.389 54.403 53.050 -0.060 0.000 0.853 707 N CB -0.138 38.300 38.487 -0.081 0.000 1.008 707 N HN 0.373 nan 8.380 nan 0.000 0.424 708 K N 0.387 120.761 120.400 -0.043 0.000 2.031 708 K HA 0.084 4.404 4.320 -0.001 0.000 0.205 708 K C 2.155 178.741 176.600 -0.024 0.000 1.049 708 K CA 0.685 56.954 56.287 -0.031 0.000 0.939 708 K CB -0.094 32.388 32.500 -0.029 0.000 0.717 708 K HN 0.113 nan 8.250 nan 0.000 0.438 709 I N 1.909 122.464 120.570 -0.025 0.000 2.127 709 I HA -0.286 3.883 4.170 -0.001 0.000 0.241 709 I C 1.333 177.439 176.117 -0.018 0.000 1.075 709 I CA 1.170 62.458 61.300 -0.020 0.000 1.334 709 I CB -0.288 37.699 38.000 -0.020 0.000 1.040 709 I HN 0.189 nan 8.210 nan 0.000 0.405 710 N N 0.784 119.471 118.700 -0.021 0.000 2.461 710 N HA -0.018 4.721 4.740 -0.001 0.000 0.188 710 N C 0.620 176.120 175.510 -0.017 0.000 1.134 710 N CA 0.146 53.184 53.050 -0.019 0.000 0.878 710 N CB -0.267 38.207 38.487 -0.021 0.000 0.972 710 N HN 0.439 nan 8.380 nan 0.000 0.456 711 E N 0.000 120.189 120.200 -0.018 0.000 0.000 711 E HA 0.000 4.349 4.350 -0.001 0.000 0.000 711 E CA 0.000 56.391 56.400 -0.015 0.000 0.000 711 E CB 0.000 29.691 29.700 -0.015 0.000 0.000 711 E HN 0.000 nan 8.360 nan 0.000 0.000