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 2eq3_1_A DATA FIRST_RESID 697 DATA SEQUENCE GSSGSSGTGE KPYECNQCGK AFSVRSSLTT HQAIHTGKKP SGPSSG 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 697 G HA2 0.000 nan 3.960 nan 0.000 0.244 697 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 697 G C 0.000 174.897 174.900 -0.005 0.000 0.946 697 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 698 S N 0.796 116.492 115.700 -0.006 0.000 2.422 698 S HA 0.133 4.600 4.470 -0.006 0.000 0.308 698 S C -0.705 173.891 174.600 -0.008 0.000 1.097 698 S CA -0.411 57.785 58.200 -0.006 0.000 1.099 698 S CB 0.635 63.831 63.200 -0.007 0.000 0.976 698 S HN -0.068 8.239 8.310 -0.006 0.000 0.471 699 S N 5.228 120.924 115.700 -0.007 0.000 2.596 699 S HA 0.259 4.724 4.470 -0.009 0.000 0.318 699 S C -0.707 173.888 174.600 -0.008 0.000 1.097 699 S CA 0.259 58.454 58.200 -0.008 0.000 1.080 699 S CB 0.066 63.263 63.200 -0.006 0.000 0.991 699 S HN 0.461 8.768 8.310 -0.006 0.000 0.471 700 G N 4.328 113.122 108.800 -0.011 0.000 2.405 700 G HA2 -0.055 3.899 3.960 -0.010 0.000 0.303 700 G HA3 -0.055 3.900 3.960 -0.009 0.000 0.303 700 G C -1.409 173.482 174.900 -0.014 0.000 1.644 700 G CA 0.337 45.431 45.100 -0.011 0.000 0.899 700 G HN 0.016 8.298 8.290 -0.013 0.000 0.667 701 S N 4.687 120.378 115.700 -0.016 0.000 3.548 701 S HA 0.170 4.627 4.470 -0.022 0.000 0.195 701 S C 0.128 174.719 174.600 -0.016 0.000 1.432 701 S CA -0.315 57.873 58.200 -0.020 0.000 1.087 701 S CB 0.023 63.209 63.200 -0.024 0.000 1.337 701 S HN 0.179 8.481 8.310 -0.013 0.000 0.505 702 S N 3.252 118.944 115.700 -0.013 0.000 2.143 702 S HA 0.181 4.645 4.470 -0.010 0.000 0.188 702 S C 0.227 174.821 174.600 -0.011 0.000 1.431 702 S CA 0.139 58.333 58.200 -0.011 0.000 1.253 702 S CB 0.202 63.397 63.200 -0.008 0.000 1.137 702 S HN -0.039 8.201 8.310 -0.013 0.062 0.457 703 G N 3.172 111.965 108.800 -0.012 0.000 1.672 703 G HA2 -0.157 3.797 3.960 -0.010 0.000 0.110 703 G HA3 -0.157 3.797 3.960 -0.011 0.000 0.110 703 G C -0.780 174.111 174.900 -0.014 0.000 1.946 703 G CA -0.284 44.809 45.100 -0.012 0.000 1.302 703 G HN 0.035 8.316 8.290 -0.014 0.000 0.416 704 T N 6.226 120.771 114.554 -0.015 0.000 2.761 704 T HA 0.028 4.368 4.350 -0.017 0.000 0.296 704 T C -0.395 174.292 174.700 -0.022 0.000 0.934 704 T CA 1.120 63.210 62.100 -0.017 0.000 1.091 704 T CB -0.193 68.666 68.868 -0.015 0.000 0.896 704 T HN 0.027 8.259 8.240 -0.013 0.000 0.515 705 G N 5.059 113.843 108.800 -0.027 0.000 3.021 705 G HA2 -0.010 3.928 3.960 -0.037 0.000 0.243 705 G HA3 -0.010 3.927 3.960 -0.039 0.000 0.243 705 G C -1.586 173.287 174.900 -0.046 0.000 3.652 705 G CA 0.223 45.301 45.100 -0.037 0.000 0.499 705 G HN -0.009 8.267 8.290 -0.025 0.000 0.342 706 E N 2.522 122.696 120.200 -0.043 0.000 2.244 706 E HA 0.240 4.560 4.350 -0.049 0.000 0.266 706 E C -0.336 176.231 176.600 -0.055 0.000 0.914 706 E CA -0.722 55.651 56.400 -0.045 0.000 0.794 706 E CB 1.396 31.079 29.700 -0.028 0.000 1.210 706 E HN -0.228 8.109 8.360 -0.038 0.000 0.414 707 K N -0.427 119.938 120.400 -0.058 0.000 4.326 707 K HA -0.135 4.168 4.320 -0.028 0.000 0.299 707 K C -1.545 174.986 176.600 -0.116 0.000 1.005 707 K CA -0.162 56.093 56.287 -0.052 0.000 0.935 707 K CB -2.201 30.287 32.500 -0.021 0.000 1.551 707 K HN 0.291 8.510 8.250 -0.050 0.000 0.438 708 P HA -0.107 4.157 4.420 -0.260 0.000 0.226 708 P C -1.207 175.824 177.300 -0.448 0.000 1.153 708 P CA 0.854 63.688 63.100 -0.444 0.000 0.777 708 P CB 0.474 31.739 31.700 -0.725 0.000 0.794 709 Y N -0.785 119.554 120.300 0.065 0.000 2.464 709 Y HA 0.205 4.807 4.550 0.086 0.000 0.326 709 Y C -2.168 173.825 175.900 0.154 0.000 0.969 709 Y CA -2.962 55.199 58.100 0.102 0.000 1.270 709 Y CB -0.044 38.478 38.460 0.103 0.000 1.103 709 Y HN -0.171 7.947 8.280 -0.188 0.049 0.491 710 E N 0.425 120.773 120.200 0.246 0.000 2.383 710 E HA 0.272 4.751 4.350 0.215 0.000 0.275 710 E C -1.956 174.749 176.600 0.175 0.000 0.918 710 E CA -1.879 54.626 56.400 0.174 0.000 0.764 710 E CB 2.311 32.039 29.700 0.046 0.000 1.252 710 E HN -0.167 8.318 8.360 0.207 0.000 0.449 711 C N 1.511 120.897 119.300 0.144 0.000 2.463 711 C HA 0.227 4.804 4.460 0.195 0.000 0.380 711 C C 0.322 175.345 174.990 0.055 0.000 1.264 711 C CA -1.171 57.942 59.018 0.159 0.000 2.161 711 C CB 1.121 29.011 27.740 0.250 0.000 2.515 711 C HN 0.486 8.616 8.230 0.036 0.122 0.565 712 N N 4.452 123.168 118.700 0.026 0.000 2.382 712 N HA 0.073 4.811 4.740 -0.004 0.000 0.200 712 N C 0.728 176.208 175.510 -0.051 0.000 1.122 712 N CA 0.957 54.001 53.050 -0.010 0.000 0.870 712 N CB 0.931 39.413 38.487 -0.009 0.000 1.176 712 N HN 0.283 8.680 8.380 0.027 0.000 0.474 713 Q N -0.371 119.340 119.800 -0.147 0.000 2.077 713 Q HA -0.186 4.049 4.340 -0.176 0.000 0.206 713 Q C 1.197 177.136 176.000 -0.103 0.000 0.989 713 Q CA 2.335 57.974 55.803 -0.273 0.000 0.853 713 Q CB 0.203 28.411 28.738 -0.882 0.000 0.907 713 Q HN 0.213 8.391 8.270 -0.152 0.000 0.418 714 C N -5.944 113.374 119.300 0.030 0.000 3.123 714 C HA 0.312 4.837 4.460 0.110 0.000 0.399 714 C C 0.415 175.457 174.990 0.085 0.000 1.320 714 C CA -0.989 58.122 59.018 0.154 0.000 1.949 714 C CB 2.117 30.072 27.740 0.358 0.000 2.692 714 C HN -0.484 7.772 8.230 0.043 0.000 0.623 715 G N 2.591 111.425 108.800 0.057 0.000 3.026 715 G HA2 -0.297 3.804 3.960 -0.017 0.000 0.252 715 G HA3 -0.297 3.658 3.960 -0.007 0.000 0.252 715 G C -1.639 173.220 174.900 -0.069 0.000 1.070 715 G CA -0.156 44.940 45.100 -0.007 0.000 1.183 715 G HN -0.233 8.106 8.290 0.081 0.000 0.571 716 K N 1.555 121.868 120.400 -0.146 0.000 2.687 716 K HA 0.185 4.311 4.320 -0.323 0.000 0.249 716 K C -1.370 174.867 176.600 -0.605 0.000 0.994 716 K CA -0.767 55.288 56.287 -0.387 0.000 0.913 716 K CB 2.930 35.120 32.500 -0.516 0.000 1.202 716 K HN -0.594 7.498 8.250 -0.086 0.106 0.460 717 A N 5.023 127.546 122.820 -0.496 0.000 2.313 717 A HA 0.022 4.212 4.320 -0.217 0.000 0.261 717 A C -1.476 175.684 177.584 -0.707 0.000 1.090 717 A CA 0.303 52.105 52.037 -0.392 0.000 0.807 717 A CB 0.446 19.338 19.000 -0.180 0.000 1.055 717 A HN 0.262 8.190 8.150 -0.369 0.000 0.492 718 F N -1.489 118.475 119.950 0.023 0.000 2.824 718 F HA 0.336 4.868 4.527 0.009 0.000 0.330 718 F C -0.218 175.626 175.800 0.074 0.000 1.175 718 F CA -0.514 57.508 58.000 0.036 0.000 0.974 718 F CB 3.127 42.152 39.000 0.041 0.000 1.430 718 F HN -0.345 8.013 8.300 0.095 0.000 0.507 719 S N -1.357 114.534 115.700 0.319 0.000 2.811 719 S HA 0.010 4.596 4.470 0.194 0.000 0.237 719 S C -1.126 173.619 174.600 0.242 0.000 1.038 719 S CA 0.640 58.970 58.200 0.216 0.000 0.881 719 S CB 0.734 64.018 63.200 0.140 0.000 0.815 719 S HN 0.110 8.643 8.310 0.372 0.000 0.582 720 V N 1.887 121.884 119.914 0.138 0.000 2.532 720 V HA 0.146 4.310 4.120 0.073 0.000 0.295 720 V C 0.563 176.543 176.094 -0.190 0.000 1.041 720 V CA -2.110 60.198 62.300 0.014 0.000 0.926 720 V CB 2.244 34.052 31.823 -0.024 0.000 0.992 720 V HN -0.385 7.880 8.190 0.124 0.000 0.457 721 R N 7.257 127.406 120.500 -0.584 0.000 2.139 721 R HA -0.331 3.436 4.340 -0.956 0.000 0.243 721 R C 0.934 176.989 176.300 -0.409 0.000 1.145 721 R CA 3.246 58.827 56.100 -0.866 0.000 0.976 721 R CB -0.796 28.816 30.300 -1.146 0.000 0.866 721 R HN 0.569 8.496 8.270 -0.570 0.000 0.449 722 S N -0.242 115.288 115.700 -0.283 0.000 2.399 722 S HA -0.257 4.102 4.470 -0.185 0.000 0.231 722 S C 1.939 176.406 174.600 -0.223 0.000 1.022 722 S CA 2.992 61.073 58.200 -0.199 0.000 0.983 722 S CB -0.463 62.657 63.200 -0.134 0.000 0.803 722 S HN 0.090 8.216 8.310 -0.262 0.026 0.480 723 S N 2.875 118.414 115.700 -0.269 0.000 2.368 723 S HA -0.243 4.050 4.470 -0.296 0.000 0.224 723 S C 1.646 175.805 174.600 -0.734 0.000 1.029 723 S CA 2.801 60.755 58.200 -0.411 0.000 0.988 723 S CB 0.156 63.154 63.200 -0.336 0.000 0.838 723 S HN -0.211 7.823 8.310 -0.229 0.138 0.462 724 L N 1.240 122.052 121.223 -0.686 0.000 2.127 724 L HA -0.274 3.466 4.340 -1.000 0.000 0.211 724 L C 1.376 178.101 176.870 -0.242 0.000 1.089 724 L CA 2.894 57.411 54.840 -0.538 0.000 0.757 724 L CB -0.386 41.598 42.059 -0.124 0.000 0.899 724 L HN -0.739 7.208 8.230 -0.472 0.000 0.434 725 T N -0.798 113.630 114.554 -0.210 0.000 2.821 725 T HA -0.158 4.349 4.350 -0.071 -0.199 0.267 725 T C 1.608 176.246 174.700 -0.103 0.000 1.046 725 T CA 3.660 65.688 62.100 -0.119 0.000 1.139 725 T CB -0.811 67.988 68.868 -0.115 0.000 0.871 725 T HN -0.407 7.567 8.240 -0.255 0.113 0.454 726 T N 2.270 116.737 114.554 -0.145 0.000 2.915 726 T HA -0.235 4.067 4.350 -0.080 0.000 0.269 726 T C 1.080 175.743 174.700 -0.061 0.000 1.071 726 T CA 3.884 65.923 62.100 -0.101 0.000 1.132 726 T CB -0.311 68.493 68.868 -0.107 0.000 0.878 726 T HN -0.700 7.322 8.240 -0.207 0.094 0.479 727 H N 0.973 119.938 119.070 -0.176 0.000 2.497 727 H HA 0.060 4.587 4.556 -0.048 0.000 0.282 727 H C 1.687 177.013 175.328 -0.003 0.000 1.003 727 H CA 2.010 58.020 56.048 -0.063 0.000 1.307 727 H CB 0.511 30.295 29.762 0.037 0.000 1.437 727 H HN -0.677 7.391 8.280 -0.117 0.142 0.544 728 Q N -1.051 118.771 119.800 0.035 0.000 2.226 728 Q HA -0.399 4.050 4.340 0.181 0.000 0.204 728 Q C 0.841 176.826 176.000 -0.024 0.000 0.975 728 Q CA 2.478 58.317 55.803 0.061 0.000 0.866 728 Q CB -0.081 28.690 28.738 0.055 0.000 0.915 728 Q HN -0.371 7.811 8.270 0.029 0.105 0.440 729 A N -1.519 121.251 122.820 -0.082 0.000 1.849 729 A HA -0.263 4.026 4.320 -0.051 0.000 0.217 729 A C 1.504 179.014 177.584 -0.123 0.000 1.202 729 A CA 2.815 54.800 52.037 -0.086 0.000 0.629 729 A CB -0.548 18.400 19.000 -0.087 0.000 0.834 729 A HN -0.476 7.587 8.150 -0.083 0.037 0.447 730 I N -8.108 112.318 120.570 -0.240 0.000 2.530 730 I HA -0.327 3.737 4.170 -0.177 0.000 0.257 730 I C 0.769 176.732 176.117 -0.256 0.000 1.179 730 I CA 1.950 63.077 61.300 -0.288 0.000 1.440 730 I CB -0.398 37.338 38.000 -0.441 0.000 1.087 730 I HN -0.713 7.325 8.210 -0.286 0.000 0.440 731 H N 0.934 119.922 119.070 -0.137 0.000 2.680 731 H HA 0.171 4.694 4.556 -0.054 0.000 0.224 731 H C -0.704 174.602 175.328 -0.036 0.000 1.866 731 H CA -1.647 54.360 56.048 -0.069 0.000 1.302 731 H CB -2.240 27.497 29.762 -0.041 0.000 1.709 731 H HN -0.592 7.397 8.280 -0.226 0.156 0.537 732 T N 2.455 117.050 114.554 0.068 0.000 2.905 732 T HA -0.240 4.126 4.350 0.026 0.000 0.299 732 T C 0.891 175.617 174.700 0.045 0.000 1.024 732 T CA 1.990 64.112 62.100 0.038 0.000 1.151 732 T CB 0.355 69.234 68.868 0.018 0.000 0.987 732 T HN -0.594 7.612 8.240 0.040 0.058 0.535 733 G N 3.842 112.660 108.800 0.032 0.000 4.809 733 G HA2 0.071 4.043 3.960 0.021 0.000 0.225 733 G HA3 0.071 4.047 3.960 0.027 0.000 0.225 733 G C -0.852 174.059 174.900 0.017 0.000 1.929 733 G CA -0.222 44.893 45.100 0.024 0.000 0.616 733 G HN 0.178 8.483 8.290 0.026 0.000 0.286 734 K N -0.217 120.190 120.400 0.013 0.000 2.238 734 K HA 0.554 4.880 4.320 0.010 0.000 0.239 734 K C -0.894 175.710 176.600 0.007 0.000 0.987 734 K CA -1.054 55.238 56.287 0.009 0.000 0.857 734 K CB 2.938 35.441 32.500 0.006 0.000 1.154 734 K HN -0.105 8.152 8.250 0.012 0.000 0.439 735 K N 1.651 122.054 120.400 0.005 0.000 2.992 735 K HA 0.251 4.574 4.320 0.004 0.000 0.178 735 K C -2.368 174.234 176.600 0.003 0.000 1.122 735 K CA -1.565 54.724 56.287 0.004 0.000 0.926 735 K CB 0.226 32.729 32.500 0.005 0.000 1.121 735 K HN 0.139 8.392 8.250 0.005 0.000 0.610 736 P HA 0.119 4.539 4.420 0.001 0.000 0.271 736 P C -0.582 176.718 177.300 0.001 0.000 1.220 736 P CA -0.132 62.969 63.100 0.001 0.000 0.768 736 P CB 0.769 32.469 31.700 0.001 0.000 0.848 737 S N 1.346 117.046 115.700 0.001 0.000 2.624 737 S HA 0.157 4.628 4.470 0.001 0.000 0.263 737 S C 0.375 174.976 174.600 0.001 0.000 1.287 737 S CA 0.277 58.477 58.200 0.001 0.000 0.990 737 S CB 0.961 64.161 63.200 0.001 0.000 0.950 737 S HN 0.192 8.503 8.310 0.001 0.000 0.561 738 G N 1.357 110.157 108.800 0.001 0.000 2.522 738 G HA2 0.196 4.156 3.960 0.000 0.000 0.304 738 G HA3 0.196 4.156 3.960 0.000 0.000 0.304 738 G C -1.544 173.356 174.900 0.000 0.000 1.210 738 G CA -0.807 44.293 45.100 0.000 0.000 0.960 738 G HN 0.282 8.572 8.290 0.001 0.000 0.497 739 P HA -0.015 4.405 4.420 -0.000 0.000 0.223 739 P C -0.124 177.176 177.300 -0.000 0.000 1.151 739 P CA 0.549 63.649 63.100 -0.000 0.000 0.787 739 P CB 0.756 32.456 31.700 -0.000 0.000 0.788 740 S N -0.802 114.899 115.700 0.000 0.000 2.638 740 S HA 0.188 4.658 4.470 0.000 0.000 0.298 740 S C -1.017 173.583 174.600 0.000 0.000 1.111 740 S CA -0.457 57.743 58.200 0.000 0.000 1.027 740 S CB 0.962 64.162 63.200 0.000 0.000 1.064 740 S HN -0.466 7.804 8.310 0.000 0.040 0.525 741 S N 1.267 116.967 115.700 0.000 0.000 2.556 741 S HA 0.284 4.755 4.470 0.001 0.000 0.271 741 S C -0.979 173.621 174.600 0.001 0.000 1.135 741 S CA -0.148 58.052 58.200 0.001 0.000 0.858 741 S CB 1.158 64.359 63.200 0.001 0.000 1.114 741 S HN 0.000 8.311 8.310 0.000 0.000 0.468 742 G N 0.000 108.800 108.800 0.001 0.000 5.446 742 G HA2 0.000 nan 3.960 nan 0.000 0.244 742 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 742 G CA 0.000 45.100 45.100 0.001 0.000 0.502 742 G HN 0.000 8.290 8.290 0.001 0.000 0.925