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 3dxc_1_B DATA FIRST_RESID 666 DATA SEQUENCE AVTPEERHLS KMQQNGYENP TYKFFEQM 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 666 A HA 0.000 nan 4.320 nan 0.000 0.244 666 A C 0.000 177.587 177.584 0.006 0.000 1.274 666 A CA 0.000 52.040 52.037 0.004 0.000 0.836 666 A CB 0.000 19.003 19.000 0.004 0.000 0.831 667 V N 2.098 122.016 119.914 0.007 0.000 2.432 667 V HA 0.556 4.676 4.120 -0.000 0.000 0.271 667 V C 0.907 177.008 176.094 0.012 0.000 1.046 667 V CA 0.749 63.054 62.300 0.010 0.000 0.945 667 V CB 0.595 32.424 31.823 0.011 0.000 0.992 667 V HN 1.786 nan 8.190 nan 0.000 0.471 668 T N 5.369 119.931 114.554 0.013 0.000 2.748 668 T HA 0.296 4.646 4.350 -0.000 0.000 0.304 668 T C -1.556 173.156 174.700 0.020 0.000 1.041 668 T CA -0.579 61.529 62.100 0.013 0.000 1.033 668 T CB 0.749 69.623 68.868 0.011 0.000 0.995 668 T HN 0.563 nan 8.240 nan 0.000 0.536 669 P HA -0.076 nan 4.420 nan 0.000 0.215 669 P C 1.539 178.864 177.300 0.042 0.000 1.157 669 P CA 1.294 64.406 63.100 0.019 0.000 0.868 669 P CB -0.019 31.680 31.700 -0.002 0.000 0.788 670 E N 0.248 120.467 120.200 0.031 0.000 2.097 670 E HA -0.268 4.082 4.350 -0.000 0.000 0.196 670 E C 1.823 178.487 176.600 0.108 0.000 1.000 670 E CA 1.510 57.946 56.400 0.060 0.000 0.804 670 E CB -0.318 29.402 29.700 0.033 0.000 0.740 670 E HN 0.284 nan 8.360 nan 0.000 0.454 671 E N 0.016 120.254 120.200 0.063 0.000 2.047 671 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 671 E C 2.332 178.956 176.600 0.041 0.000 0.987 671 E CA 0.801 57.228 56.400 0.045 0.000 0.799 671 E CB -0.159 29.557 29.700 0.026 0.000 0.752 671 E HN 0.168 nan 8.360 nan 0.000 0.449 672 R N 0.262 120.790 120.500 0.047 0.000 2.081 672 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 672 R C 2.424 178.750 176.300 0.044 0.000 1.131 672 R CA 1.830 57.952 56.100 0.038 0.000 0.960 672 R CB -0.260 30.063 30.300 0.037 0.000 0.856 672 R HN 0.282 nan 8.270 nan 0.000 0.436 673 H N 0.410 119.476 119.070 -0.006 0.000 2.290 673 H HA -0.113 4.443 4.556 -0.000 0.000 0.298 673 H C 2.013 177.337 175.328 -0.005 0.000 1.087 673 H CA 2.171 58.213 56.048 -0.011 0.000 1.291 673 H CB -0.439 29.311 29.762 -0.020 0.000 1.369 673 H HN 0.155 nan 8.280 nan 0.000 0.492 674 L N -0.128 120.974 121.223 -0.201 0.000 2.043 674 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 674 L C 2.646 179.417 176.870 -0.165 0.000 1.075 674 L CA 1.679 56.390 54.840 -0.215 0.000 0.752 674 L CB -0.450 41.593 42.059 -0.026 0.000 0.891 674 L HN 0.364 nan 8.230 nan 0.000 0.432 675 S N -0.660 114.985 115.700 -0.092 0.000 2.383 675 S HA -0.160 4.310 4.470 -0.000 0.000 0.227 675 S C 1.863 176.423 174.600 -0.067 0.000 1.026 675 S CA 1.042 59.206 58.200 -0.059 0.000 0.981 675 S CB -0.085 63.098 63.200 -0.027 0.000 0.818 675 S HN 0.337 nan 8.310 nan 0.000 0.472 676 K N 0.959 121.310 120.400 -0.083 0.000 2.020 676 K HA -0.035 4.285 4.320 -0.000 0.000 0.212 676 K C 2.206 178.753 176.600 -0.089 0.000 1.050 676 K CA 1.364 57.610 56.287 -0.068 0.000 0.929 676 K CB -0.226 32.242 32.500 -0.053 0.000 0.714 676 K HN 0.208 nan 8.250 nan 0.000 0.443 677 M N 1.027 120.511 119.600 -0.195 0.000 2.159 677 M HA -0.187 4.293 4.480 -0.000 0.000 0.263 677 M C 2.031 178.282 176.300 -0.080 0.000 1.063 677 M CA 1.721 56.925 55.300 -0.160 0.000 1.110 677 M CB -0.757 31.667 32.600 -0.294 0.000 1.374 677 M HN 0.226 nan 8.290 nan 0.000 0.411 678 Q N -0.729 119.022 119.800 -0.082 0.000 2.083 678 Q HA -0.139 4.201 4.340 -0.000 0.000 0.198 678 Q C 2.099 178.082 176.000 -0.027 0.000 0.969 678 Q CA 1.107 56.883 55.803 -0.044 0.000 0.838 678 Q CB 0.019 28.733 28.738 -0.040 0.000 0.900 678 Q HN 0.611 nan 8.270 nan 0.000 0.436 679 Q N -0.179 119.604 119.800 -0.027 0.000 2.123 679 Q HA -0.029 4.311 4.340 -0.000 0.000 0.196 679 Q C 0.925 176.922 176.000 -0.006 0.000 0.958 679 Q CA 1.103 56.898 55.803 -0.014 0.000 0.841 679 Q CB 0.252 28.983 28.738 -0.013 0.000 0.915 679 Q HN 0.379 nan 8.270 nan 0.000 0.455 680 N N -1.118 117.581 118.700 -0.002 0.000 2.317 680 N HA 0.154 4.894 4.740 -0.000 0.000 0.199 680 N C 0.355 175.877 175.510 0.021 0.000 1.145 680 N CA 0.271 53.327 53.050 0.010 0.000 0.882 680 N CB 1.309 39.809 38.487 0.021 0.000 1.113 680 N HN 0.195 nan 8.380 nan 0.000 0.486 681 G N 1.149 109.963 108.800 0.023 0.000 2.622 681 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.272 681 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.272 681 G C -0.987 173.996 174.900 0.138 0.000 1.308 681 G CA 0.073 45.206 45.100 0.055 0.000 0.919 681 G HN 0.314 nan 8.290 nan 0.000 0.565 682 Y N 1.263 121.561 120.300 -0.004 0.000 2.346 682 Y HA 0.577 5.127 4.550 0.000 0.000 0.332 682 Y C -0.095 175.815 175.900 0.017 0.000 0.985 682 Y CA -0.774 57.333 58.100 0.011 0.000 1.112 682 Y CB 1.377 39.850 38.460 0.022 0.000 1.170 682 Y HN 0.602 nan 8.280 nan 0.000 0.447 683 E N 4.279 124.200 120.200 -0.465 0.000 2.152 683 E HA 0.067 4.417 4.350 -0.000 0.000 0.285 683 E C -0.707 175.507 176.600 -0.643 0.000 1.043 683 E CA -0.574 55.592 56.400 -0.390 0.000 0.839 683 E CB 0.493 30.065 29.700 -0.214 0.000 1.069 683 E HN 0.449 nan 8.360 nan 0.000 0.399 684 N N 5.127 123.650 118.700 -0.294 0.000 2.438 684 N HA 0.003 4.743 4.740 -0.000 0.000 0.267 684 N C -1.684 173.821 175.510 -0.008 0.000 1.222 684 N CA -1.744 51.245 53.050 -0.103 0.000 0.930 684 N CB 0.798 39.349 38.487 0.107 0.000 1.083 684 N HN 0.245 nan 8.380 nan 0.000 0.476 685 P HA -0.022 nan 4.420 nan 0.000 0.229 685 P C 0.760 178.122 177.300 0.104 0.000 1.160 685 P CA 0.830 63.946 63.100 0.027 0.000 0.777 685 P CB 0.196 31.895 31.700 -0.002 0.000 0.814 686 T N -0.808 113.836 114.554 0.149 0.000 2.746 686 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 686 T C 1.654 176.562 174.700 0.346 0.000 1.039 686 T CA 1.223 63.457 62.100 0.223 0.000 1.142 686 T CB -1.172 67.856 68.868 0.267 0.000 0.866 686 T HN 0.047 nan 8.240 nan 0.000 0.444 687 Y N 2.316 122.733 120.300 0.195 0.000 2.097 687 Y HA -0.191 4.359 4.550 0.000 0.000 0.282 687 Y C 2.310 178.299 175.900 0.149 0.000 1.152 687 Y CA 1.426 59.633 58.100 0.178 0.000 1.136 687 Y CB -0.272 38.246 38.460 0.097 0.000 0.975 687 Y HN 0.045 nan 8.280 nan 0.000 0.498 688 K N -0.804 119.617 120.400 0.035 0.000 2.063 688 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 688 K C 2.026 178.597 176.600 -0.048 0.000 1.048 688 K CA 1.639 57.884 56.287 -0.070 0.000 0.928 688 K CB -0.689 31.830 32.500 0.032 0.000 0.713 688 K HN 0.341 nan 8.250 nan 0.000 0.442 689 F N 1.324 121.184 119.950 -0.149 0.000 2.043 689 F HA -0.277 4.250 4.527 -0.000 0.000 0.297 689 F C 1.805 177.448 175.800 -0.261 0.000 1.118 689 F CA 1.645 59.502 58.000 -0.239 0.000 1.202 689 F CB -0.551 38.239 39.000 -0.349 0.000 0.965 689 F HN -0.099 nan 8.300 nan 0.000 0.482 690 F N 0.603 120.387 119.950 -0.277 0.000 2.293 690 F HA -0.067 4.460 4.527 -0.000 0.000 0.300 690 F C 2.438 178.043 175.800 -0.326 0.000 1.086 690 F CA 1.446 59.225 58.000 -0.369 0.000 1.375 690 F CB -1.028 37.871 39.000 -0.169 0.000 1.045 690 F HN 0.081 nan 8.300 nan 0.000 0.516 691 E N 0.469 120.549 120.200 -0.201 0.000 2.047 691 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 691 E C 2.026 178.518 176.600 -0.179 0.000 0.987 691 E CA 1.367 57.600 56.400 -0.278 0.000 0.799 691 E CB -0.258 29.141 29.700 -0.501 0.000 0.752 691 E HN 0.394 nan 8.360 nan 0.000 0.449 692 Q N -0.585 119.113 119.800 -0.170 0.000 2.291 692 Q HA -0.066 4.274 4.340 -0.000 0.000 0.206 692 Q C 0.526 176.447 176.000 -0.132 0.000 0.976 692 Q CA 0.732 56.458 55.803 -0.127 0.000 0.875 692 Q CB -0.031 28.647 28.738 -0.101 0.000 0.927 692 Q HN 0.336 nan 8.270 nan 0.000 0.450 693 M N 0.000 119.496 119.600 -0.174 0.000 2.572 693 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 693 M CA 0.000 55.217 55.300 -0.138 0.000 0.988 693 M CB 0.000 32.498 32.600 -0.171 0.000 1.302 693 M HN 0.000 nan 8.290 nan 0.000 0.411