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 2vuu_1_K DATA FIRST_RESID 671 DATA SEQUENCE TTCTNCFTQT TPLWRRNPEG QPLCNACGLF LKLHGVVRPL SL 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 671 T HA 0.000 nan 4.350 nan 0.000 0.228 671 T C 0.000 174.549 174.700 -0.252 0.000 1.109 671 T CA 0.000 61.862 62.100 -0.396 0.000 1.349 671 T CB 0.000 68.397 68.868 -0.786 0.000 0.612 672 T N -0.825 113.642 114.554 -0.145 0.000 2.864 672 T HA 0.670 5.020 4.350 -0.000 0.000 0.299 672 T C -0.160 174.664 174.700 0.208 0.000 1.166 672 T CA -0.972 61.219 62.100 0.151 0.000 1.007 672 T CB 1.658 70.626 68.868 0.166 0.000 1.219 672 T HN 1.129 nan 8.240 nan 0.000 0.506 673 C N 2.450 121.940 119.300 0.317 0.000 2.482 673 C HA 0.441 4.901 4.460 -0.000 0.000 0.378 673 C C 2.067 177.110 174.990 0.089 0.000 1.284 673 C CA 0.152 59.297 59.018 0.212 0.000 1.826 673 C CB -1.012 26.812 27.740 0.139 0.000 2.473 673 C HN 0.989 nan 8.230 nan 0.000 0.562 674 T N 4.169 118.757 114.554 0.056 0.000 2.977 674 T HA -0.138 4.212 4.350 -0.000 0.000 0.271 674 T C 1.635 176.200 174.700 -0.224 0.000 1.105 674 T CA 1.801 63.921 62.100 0.033 0.000 1.116 674 T CB -0.321 68.572 68.868 0.042 0.000 0.878 674 T HN 0.897 nan 8.240 nan 0.000 0.509 675 N N 0.126 118.611 118.700 -0.358 0.000 2.530 675 N HA -0.060 4.680 4.740 -0.000 0.000 0.216 675 N C 2.140 177.109 175.510 -0.902 0.000 1.031 675 N CA 1.023 53.764 53.050 -0.515 0.000 1.063 675 N CB 0.033 38.374 38.487 -0.244 0.000 1.346 675 N HN 0.498 nan 8.380 nan 0.000 0.515 676 C N -0.646 118.337 119.300 -0.529 0.000 2.539 676 C HA 0.388 4.848 4.460 -0.000 0.000 0.268 676 C C 0.617 175.470 174.990 -0.229 0.000 1.395 676 C CA -0.432 58.361 59.018 -0.375 0.000 1.757 676 C CB -1.793 25.854 27.740 -0.155 0.000 1.851 676 C HN 0.595 nan 8.230 nan 0.000 0.545 677 F N 0.166 120.145 119.950 0.048 0.000 2.884 677 F HA -0.159 4.368 4.527 -0.000 0.000 0.294 677 F C 0.873 176.718 175.800 0.075 0.000 0.723 677 F CA 0.960 58.995 58.000 0.058 0.000 1.294 677 F CB -2.829 36.192 39.000 0.035 0.000 1.551 677 F HN 0.446 nan 8.300 nan 0.000 0.363 678 T N 0.087 114.751 114.554 0.184 0.000 2.802 678 T HA 0.331 4.681 4.350 -0.000 0.000 0.305 678 T C 1.051 175.886 174.700 0.224 0.000 1.053 678 T CA 0.660 62.846 62.100 0.145 0.000 1.058 678 T CB 0.929 69.828 68.868 0.052 0.000 0.988 678 T HN 0.466 nan 8.240 nan 0.000 0.539 679 Q N 0.588 120.504 119.800 0.193 0.000 2.113 679 Q HA 0.184 4.524 4.340 -0.000 0.000 0.225 679 Q C -0.492 175.623 176.000 0.191 0.000 0.786 679 Q CA -0.132 55.852 55.803 0.301 0.000 0.989 679 Q CB 1.185 30.051 28.738 0.213 0.000 1.174 679 Q HN 0.519 nan 8.270 nan 0.000 0.470 680 T N 0.960 115.531 114.554 0.029 0.000 2.791 680 T HA 0.522 4.872 4.350 -0.000 0.000 0.288 680 T C -0.575 173.993 174.700 -0.220 0.000 0.999 680 T CA -0.230 61.828 62.100 -0.070 0.000 0.952 680 T CB 1.863 70.713 68.868 -0.030 0.000 0.938 680 T HN -0.154 nan 8.240 nan 0.000 0.444 681 T N 3.252 117.573 114.554 -0.388 0.000 3.047 681 T HA 0.412 4.762 4.350 -0.000 0.000 0.340 681 T C -1.766 172.669 174.700 -0.441 0.000 1.421 681 T CA -0.986 60.832 62.100 -0.470 0.000 1.090 681 T CB 1.766 70.189 68.868 -0.743 0.000 1.292 681 T HN 0.293 nan 8.240 nan 0.000 0.480 682 P HA 0.201 nan 4.420 nan 0.000 0.223 682 P C -0.131 177.043 177.300 -0.209 0.000 1.151 682 P CA 0.349 63.331 63.100 -0.197 0.000 0.787 682 P CB 0.440 32.065 31.700 -0.124 0.000 0.788 683 L N -1.229 119.820 121.223 -0.290 0.000 2.588 683 L HA 0.429 4.769 4.340 -0.000 0.000 0.263 683 L C -1.692 175.037 176.870 -0.236 0.000 0.935 683 L CA -0.995 53.724 54.840 -0.202 0.000 0.891 683 L CB 1.235 43.246 42.059 -0.080 0.000 1.318 683 L HN -0.191 nan 8.230 nan 0.000 0.409 684 W N 4.661 125.966 121.300 0.009 0.000 2.251 684 W HA 0.646 5.306 4.660 -0.000 0.000 0.329 684 W C 0.261 176.785 176.519 0.008 0.000 1.234 684 W CA -0.334 57.016 57.345 0.009 0.000 1.228 684 W CB 0.945 30.411 29.460 0.010 0.000 1.135 684 W HN 0.281 nan 8.180 nan 0.000 0.576 685 R N 2.729 123.404 120.500 0.291 0.000 2.472 685 R HA 0.203 4.543 4.340 -0.000 0.000 0.294 685 R C -0.154 176.232 176.300 0.143 0.000 1.243 685 R CA -0.939 55.259 56.100 0.163 0.000 1.023 685 R CB 1.003 31.364 30.300 0.103 0.000 1.157 685 R HN 0.539 nan 8.270 nan 0.000 0.530 686 R N 1.533 122.100 120.500 0.112 0.000 2.698 686 R HA 0.022 4.362 4.340 -0.000 0.000 0.266 686 R C -0.197 176.136 176.300 0.055 0.000 1.026 686 R CA -0.201 55.939 56.100 0.068 0.000 1.102 686 R CB 0.497 30.821 30.300 0.039 0.000 0.978 686 R HN 0.378 nan 8.270 nan 0.000 0.436 687 N N 2.351 121.077 118.700 0.043 0.000 2.530 687 N HA 0.052 4.792 4.740 -0.000 0.000 0.277 687 N C -1.730 173.795 175.510 0.026 0.000 1.168 687 N CA -1.659 51.413 53.050 0.036 0.000 0.979 687 N CB 1.169 39.675 38.487 0.032 0.000 1.141 687 N HN 0.342 nan 8.380 nan 0.000 0.459 688 P HA -0.177 nan 4.420 nan 0.000 0.222 688 P C 0.480 177.789 177.300 0.014 0.000 1.139 688 P CA 1.256 64.366 63.100 0.017 0.000 0.790 688 P CB 0.277 31.987 31.700 0.016 0.000 0.757 689 E N -1.840 118.369 120.200 0.015 0.000 2.068 689 E HA 0.139 4.489 4.350 -0.000 0.000 0.201 689 E C 1.562 178.167 176.600 0.008 0.000 0.947 689 E CA 1.050 57.457 56.400 0.011 0.000 0.909 689 E CB -0.190 29.517 29.700 0.012 0.000 1.015 689 E HN 0.123 nan 8.360 nan 0.000 0.484 690 G N 0.329 109.133 108.800 0.007 0.000 3.163 690 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.152 690 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.152 690 G C -0.324 174.573 174.900 -0.004 0.000 1.379 690 G CA 0.029 45.129 45.100 0.001 0.000 0.789 690 G HN 0.387 nan 8.290 nan 0.000 0.960 691 Q N 1.375 121.177 119.800 0.003 0.000 2.417 691 Q HA 0.547 4.887 4.340 -0.000 0.000 0.241 691 Q C -2.616 173.389 176.000 0.008 0.000 1.008 691 Q CA -1.516 54.287 55.803 0.001 0.000 0.901 691 Q CB 1.191 29.937 28.738 0.014 0.000 1.259 691 Q HN 0.187 nan 8.270 nan 0.000 0.489 692 P HA 0.398 nan 4.420 nan 0.000 0.287 692 P C -1.116 176.246 177.300 0.103 0.000 1.270 692 P CA -0.517 62.601 63.100 0.029 0.000 0.844 692 P CB 1.329 32.972 31.700 -0.094 0.000 1.068 693 L N 0.649 121.987 121.223 0.192 0.000 2.424 693 L HA 0.450 4.790 4.340 -0.000 0.000 0.258 693 L C 0.542 177.575 176.870 0.272 0.000 0.995 693 L CA -1.077 53.875 54.840 0.186 0.000 0.821 693 L CB 1.957 44.077 42.059 0.102 0.000 1.383 693 L HN 0.496 nan 8.230 nan 0.000 0.410 694 C N -1.341 118.060 119.300 0.169 0.000 2.639 694 C HA 0.163 4.623 4.460 -0.000 0.000 0.360 694 C C 1.817 176.803 174.990 -0.007 0.000 1.351 694 C CA -0.494 58.536 59.018 0.020 0.000 2.408 694 C CB -0.017 27.692 27.740 -0.051 0.000 2.517 694 C HN 0.989 nan 8.230 nan 0.000 0.696 695 N N 0.992 119.637 118.700 -0.092 0.000 2.094 695 N HA -0.131 4.609 4.740 -0.000 0.000 0.191 695 N C 1.815 177.323 175.510 -0.003 0.000 1.023 695 N CA 2.307 55.327 53.050 -0.050 0.000 0.857 695 N CB -0.438 37.994 38.487 -0.092 0.000 1.013 695 N HN 0.854 nan 8.380 nan 0.000 0.426 696 A N 0.106 122.918 122.820 -0.012 0.000 1.835 696 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 696 A C 2.763 180.390 177.584 0.072 0.000 1.199 696 A CA 1.706 53.758 52.037 0.026 0.000 0.615 696 A CB -1.341 17.652 19.000 -0.012 0.000 0.838 696 A HN 0.555 nan 8.150 nan 0.000 0.444 697 C N -0.952 118.366 119.300 0.030 0.000 2.398 697 C HA -0.049 4.411 4.460 -0.000 0.000 0.276 697 C C 3.009 178.063 174.990 0.107 0.000 1.222 697 C CA 0.817 59.862 59.018 0.045 0.000 1.746 697 C CB -1.752 25.982 27.740 -0.010 0.000 2.039 697 C HN 0.741 nan 8.230 nan 0.000 0.470 698 G N -0.214 108.636 108.800 0.082 0.000 2.408 698 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.217 698 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.217 698 G C 1.497 176.445 174.900 0.079 0.000 1.150 698 G CA 0.865 46.013 45.100 0.080 0.000 0.776 698 G HN 0.454 nan 8.290 nan 0.000 0.542 699 L N -0.388 120.885 121.223 0.082 0.000 2.027 699 L HA 0.207 4.547 4.340 -0.000 0.000 0.206 699 L C 2.433 179.353 176.870 0.083 0.000 1.074 699 L CA 1.460 56.336 54.840 0.059 0.000 0.745 699 L CB -0.819 41.272 42.059 0.054 0.000 0.898 699 L HN 0.212 nan 8.230 nan 0.000 0.433 700 F N -0.352 119.616 119.950 0.031 0.000 2.065 700 F HA -0.305 4.222 4.527 -0.000 0.000 0.298 700 F C 2.308 178.157 175.800 0.082 0.000 1.112 700 F CA 2.187 60.247 58.000 0.100 0.000 1.212 700 F CB -0.485 38.568 39.000 0.089 0.000 0.975 700 F HN 0.220 nan 8.300 nan 0.000 0.476 701 L N 1.080 122.466 121.223 0.272 0.000 2.042 701 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 701 L C 2.352 179.226 176.870 0.007 0.000 1.076 701 L CA 2.231 57.161 54.840 0.149 0.000 0.749 701 L CB -1.197 40.942 42.059 0.133 0.000 0.893 701 L HN 0.270 nan 8.230 nan 0.000 0.432 702 K N -0.566 119.823 120.400 -0.018 0.000 2.026 702 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 702 K C 1.984 178.489 176.600 -0.158 0.000 1.048 702 K CA 1.971 58.219 56.287 -0.064 0.000 0.929 702 K CB -0.219 32.253 32.500 -0.047 0.000 0.713 702 K HN 0.510 nan 8.250 nan 0.000 0.439 703 L N -0.684 120.367 121.223 -0.286 0.000 2.270 703 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 703 L C 1.834 178.243 176.870 -0.769 0.000 1.104 703 L CA 0.565 55.084 54.840 -0.536 0.000 0.804 703 L CB -0.275 41.352 42.059 -0.721 0.000 0.937 703 L HN 0.272 nan 8.230 nan 0.000 0.450 704 H N -1.026 117.861 119.070 -0.306 0.000 3.046 704 H HA 0.264 4.820 4.556 -0.000 0.000 0.262 704 H C 1.696 176.930 175.328 -0.157 0.000 1.044 704 H CA 0.847 56.712 56.048 -0.305 0.000 1.209 704 H CB 1.400 30.796 29.762 -0.610 0.000 1.507 704 H HN 0.310 nan 8.280 nan 0.000 0.507 705 G N 1.268 110.052 108.800 -0.025 0.000 2.234 705 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.235 705 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.235 705 G C 0.476 175.415 174.900 0.066 0.000 0.997 705 G CA 0.444 45.554 45.100 0.017 0.000 0.623 705 G HN 0.433 nan 8.290 nan 0.000 0.514 706 V N -0.920 119.070 119.914 0.127 0.000 3.046 706 V HA 0.906 5.026 4.120 -0.000 0.000 0.316 706 V C 1.093 177.350 176.094 0.273 0.000 1.104 706 V CA -0.762 61.641 62.300 0.172 0.000 1.006 706 V CB 1.536 33.464 31.823 0.176 0.000 1.058 706 V HN 1.619 nan 8.190 nan 0.000 0.440 707 V N 0.119 120.136 119.914 0.173 0.000 2.655 707 V HA 0.407 4.527 4.120 -0.000 0.000 0.300 707 V C 0.623 176.755 176.094 0.063 0.000 1.044 707 V CA -0.453 61.921 62.300 0.123 0.000 1.095 707 V CB 0.403 32.244 31.823 0.029 0.000 0.952 707 V HN 1.124 nan 8.190 nan 0.000 0.485 708 R N 6.611 127.061 120.500 -0.083 0.000 2.480 708 R HA 0.216 4.556 4.340 -0.000 0.000 0.303 708 R C -2.149 173.898 176.300 -0.423 0.000 0.985 708 R CA -0.984 54.729 56.100 -0.645 0.000 1.051 708 R CB 0.338 30.302 30.300 -0.560 0.000 0.935 708 R HN 0.795 nan 8.270 nan 0.000 0.410 709 P HA 0.071 nan 4.420 nan 0.000 0.276 709 P C -0.924 176.247 177.300 -0.216 0.000 1.230 709 P CA 0.061 63.020 63.100 -0.235 0.000 0.776 709 P CB 0.960 32.557 31.700 -0.172 0.000 0.888 710 L N 1.301 122.440 121.223 -0.139 0.000 2.319 710 L HA 0.383 4.723 4.340 -0.000 0.000 0.267 710 L C 1.204 178.036 176.870 -0.062 0.000 1.011 710 L CA -0.899 53.877 54.840 -0.106 0.000 0.818 710 L CB 1.472 43.474 42.059 -0.094 0.000 1.316 710 L HN 0.329 nan 8.230 nan 0.000 0.432 711 S N 0.558 116.230 115.700 -0.046 0.000 2.658 711 S HA 0.321 4.791 4.470 -0.000 0.000 0.249 711 S C 0.157 174.751 174.600 -0.010 0.000 1.363 711 S CA -0.469 57.716 58.200 -0.026 0.000 0.964 711 S CB -0.010 63.179 63.200 -0.019 0.000 0.973 711 S HN 0.447 nan 8.310 nan 0.000 0.588 712 L N 0.000 121.220 121.223 -0.005 0.000 2.949 712 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 712 L CA 0.000 54.842 54.840 0.003 0.000 0.813 712 L CB 0.000 42.066 42.059 0.011 0.000 0.961 712 L HN 0.000 nan 8.230 nan 0.000 0.502