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 1i7w_1_D DATA FIRST_RESID 632 DATA SEQUENCE DVAPXXXXXX XXXXXXXXXX XXXXXIDENL KAADSDPTAP PYDSLLVFDY DATA SEQUENCE EGXGXEAASL XSLXXXXXXX XXXYDYLNEW GNRFKKLADM Y 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 632 D HA 0.000 nan 4.640 nan 0.000 0.175 632 D C 0.000 176.300 176.300 -0.000 0.000 2.045 632 D CA 0.000 54.032 54.000 0.053 0.000 0.868 632 D CB 0.000 40.879 40.800 0.131 0.000 0.688 633 V N 0.988 120.898 119.914 -0.007 0.000 2.443 633 V HA 0.671 4.791 4.120 -0.000 0.000 0.293 633 V C 0.440 176.437 176.094 -0.162 0.000 1.021 633 V CA -0.718 61.534 62.300 -0.080 0.000 0.848 633 V CB 1.372 33.174 31.823 -0.035 0.000 0.998 633 V HN 0.776 nan 8.190 nan 0.000 0.424 634 A N 6.484 129.069 122.820 -0.392 0.000 2.386 634 A HA 0.691 5.011 4.320 -0.000 0.000 0.248 634 A C -1.613 175.848 177.584 -0.205 0.000 1.082 634 A CA -0.702 50.976 52.037 -0.598 0.000 0.789 634 A CB -0.442 18.093 19.000 -0.774 0.000 1.025 634 A HN 0.751 nan 8.150 nan 0.000 0.490 658 D N 2.264 122.664 120.400 0.000 0.000 2.084 658 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 658 D C 1.598 177.898 176.300 0.000 0.000 0.985 658 D CA 1.648 55.648 54.000 -0.000 0.000 0.826 658 D CB -0.016 40.783 40.800 -0.000 0.000 0.978 658 D HN 0.469 nan 8.370 nan 0.000 0.456 659 E N 0.788 120.988 120.200 0.000 0.000 2.051 659 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 659 E C 2.011 178.612 176.600 0.001 0.000 0.991 659 E CA 0.497 56.898 56.400 0.001 0.000 0.799 659 E CB -0.137 29.563 29.700 0.001 0.000 0.748 659 E HN 0.199 nan 8.360 nan 0.000 0.449 660 N N 1.000 119.700 118.700 0.001 0.000 2.223 660 N HA -0.159 4.581 4.740 -0.000 0.000 0.185 660 N C 1.909 177.419 175.510 0.001 0.000 1.016 660 N CA 0.654 53.705 53.050 0.002 0.000 0.863 660 N CB 0.031 38.519 38.487 0.002 0.000 0.983 660 N HN 0.084 nan 8.380 nan 0.000 0.429 661 L N 1.841 123.064 121.223 0.000 0.000 2.141 661 L HA -0.031 4.309 4.340 -0.000 0.000 0.209 661 L C 2.103 178.972 176.870 -0.001 0.000 1.094 661 L CA 1.462 56.302 54.840 -0.000 0.000 0.763 661 L CB -0.310 41.749 42.059 -0.001 0.000 0.908 661 L HN 0.027 nan 8.230 nan 0.000 0.437 662 K N -0.874 119.526 120.400 -0.000 0.000 2.148 662 K HA -0.034 4.286 4.320 -0.000 0.000 0.204 662 K C 1.966 178.566 176.600 0.001 0.000 1.050 662 K CA 1.070 57.357 56.287 -0.000 0.000 0.942 662 K CB -0.244 32.256 32.500 0.000 0.000 0.724 662 K HN 0.392 nan 8.250 nan 0.000 0.446 663 A N 1.341 124.162 122.820 0.002 0.000 2.066 663 A HA 0.022 4.342 4.320 -0.000 0.000 0.218 663 A C 2.262 179.848 177.584 0.003 0.000 1.157 663 A CA 1.429 53.468 52.037 0.003 0.000 0.670 663 A CB -0.324 18.678 19.000 0.004 0.000 0.804 663 A HN 0.300 nan 8.150 nan 0.000 0.453 664 A N 0.062 122.883 122.820 0.002 0.000 1.874 664 A HA -0.072 4.248 4.320 -0.000 0.000 0.214 664 A C 1.645 179.228 177.584 -0.002 0.000 1.189 664 A CA 1.434 53.471 52.037 0.001 0.000 0.615 664 A CB -0.380 18.619 19.000 -0.001 0.000 0.830 664 A HN 0.394 nan 8.150 nan 0.000 0.443 665 D N 0.266 120.664 120.400 -0.003 0.000 2.350 665 D HA -0.007 4.633 4.640 -0.000 0.000 0.216 665 D C 0.329 176.626 176.300 -0.004 0.000 0.968 665 D CA 0.904 54.901 54.000 -0.006 0.000 0.894 665 D CB -0.002 40.794 40.800 -0.005 0.000 0.909 665 D HN 0.277 nan 8.370 nan 0.000 0.520 666 S N 0.683 116.383 115.700 -0.001 0.000 2.383 666 S HA 0.055 4.525 4.470 -0.000 0.000 0.227 666 S C -0.395 174.209 174.600 0.005 0.000 1.261 666 S CA -0.655 57.546 58.200 0.002 0.000 1.262 666 S CB 0.872 64.073 63.200 0.002 0.000 0.992 666 S HN 0.098 nan 8.310 nan 0.000 0.491 667 D N 2.727 123.130 120.400 0.006 0.000 2.349 667 D HA 0.238 4.878 4.640 -0.000 0.000 0.232 667 D C -1.441 174.870 176.300 0.019 0.000 1.071 667 D CA -1.823 52.185 54.000 0.013 0.000 0.832 667 D CB 1.975 42.784 40.800 0.014 0.000 1.086 667 D HN 0.089 nan 8.370 nan 0.000 0.504 668 P HA -0.119 nan 4.420 nan 0.000 0.218 668 P C 1.058 178.403 177.300 0.076 0.000 1.149 668 P CA 0.986 64.111 63.100 0.041 0.000 0.817 668 P CB -0.085 31.638 31.700 0.038 0.000 0.785 669 T N -2.960 111.646 114.554 0.088 0.000 3.284 669 T HA 0.387 4.737 4.350 -0.000 0.000 0.252 669 T C 0.875 175.694 174.700 0.199 0.000 1.144 669 T CA -0.193 62.004 62.100 0.161 0.000 1.021 669 T CB -0.629 68.308 68.868 0.114 0.000 0.984 669 T HN 0.147 nan 8.240 nan 0.000 0.545 670 A N 2.127 124.987 122.820 0.065 0.000 2.304 670 A HA 0.712 5.032 4.320 -0.000 0.000 0.301 670 A C -2.376 175.056 177.584 -0.254 0.000 1.132 670 A CA -1.999 50.008 52.037 -0.050 0.000 0.819 670 A CB 0.324 19.298 19.000 -0.043 0.000 1.094 670 A HN 0.248 nan 8.150 nan 0.000 0.492 671 P HA 0.213 nan 4.420 nan 0.000 0.270 671 P C -2.202 174.908 177.300 -0.317 0.000 1.227 671 P CA -0.473 62.212 63.100 -0.691 0.000 0.788 671 P CB -0.159 31.210 31.700 -0.551 0.000 0.926 672 P HA 0.190 nan 4.420 nan 0.000 0.277 672 P C -1.251 175.901 177.300 -0.246 0.000 1.240 672 P CA -0.009 62.929 63.100 -0.270 0.000 0.798 672 P CB 0.468 32.101 31.700 -0.113 0.000 0.979 673 Y N -0.413 119.888 120.300 0.001 0.000 2.453 673 Y HA 0.264 4.814 4.550 -0.000 0.000 0.326 673 Y C 1.030 176.931 175.900 0.002 0.000 1.186 673 Y CA -0.594 57.507 58.100 0.001 0.000 1.200 673 Y CB 0.347 38.807 38.460 -0.000 0.000 1.247 673 Y HN 0.281 nan 8.280 nan 0.000 0.482 674 D N 0.340 120.849 120.400 0.182 0.000 2.357 674 D HA 0.342 4.982 4.640 -0.000 0.000 0.242 674 D C -0.341 176.013 176.300 0.091 0.000 1.153 674 D CA 0.162 54.222 54.000 0.099 0.000 0.918 674 D CB 0.887 41.730 40.800 0.072 0.000 1.181 674 D HN 0.526 nan 8.370 nan 0.000 0.435 675 S N -0.025 115.711 115.700 0.061 0.000 2.595 675 S HA 0.695 5.165 4.470 -0.000 0.000 0.281 675 S C -0.796 173.820 174.600 0.026 0.000 1.117 675 S CA -1.000 57.225 58.200 0.042 0.000 0.873 675 S CB 1.086 64.310 63.200 0.040 0.000 1.108 675 S HN 0.306 nan 8.310 nan 0.000 0.477 676 L N 1.204 122.432 121.223 0.008 0.000 2.352 676 L HA 0.629 4.969 4.340 -0.000 0.000 0.269 676 L C -0.977 175.862 176.870 -0.051 0.000 1.034 676 L CA -1.036 53.803 54.840 -0.001 0.000 0.806 676 L CB 1.394 43.452 42.059 -0.002 0.000 1.244 676 L HN 0.591 nan 8.230 nan 0.000 0.447 677 L N 2.513 123.681 121.223 -0.092 0.000 2.372 677 L HA 0.421 4.761 4.340 -0.000 0.000 0.274 677 L C -0.741 175.874 176.870 -0.425 0.000 0.988 677 L CA -0.671 53.979 54.840 -0.317 0.000 0.833 677 L CB 2.017 43.813 42.059 -0.439 0.000 1.236 677 L HN 0.221 nan 8.230 nan 0.000 0.410 678 V N 3.988 123.690 119.914 -0.353 0.000 2.353 678 V HA 0.284 4.404 4.120 -0.000 0.000 0.264 678 V C -0.061 175.868 176.094 -0.275 0.000 1.049 678 V CA -0.101 62.077 62.300 -0.204 0.000 0.896 678 V CB 0.161 31.930 31.823 -0.091 0.000 1.025 678 V HN 0.351 nan 8.190 nan 0.000 0.475 679 F N 3.702 123.670 119.950 0.030 0.000 2.377 679 F HA 0.546 5.073 4.527 0.000 0.000 0.328 679 F C 0.623 176.457 175.800 0.056 0.000 1.094 679 F CA -0.714 57.313 58.000 0.045 0.000 1.093 679 F CB 1.446 40.473 39.000 0.044 0.000 1.214 679 F HN 0.610 nan 8.300 nan 0.000 0.518 680 D N 1.539 122.096 120.400 0.261 0.000 3.118 680 D HA 0.019 4.659 4.640 -0.000 0.000 0.259 680 D C -1.651 174.757 176.300 0.180 0.000 1.292 680 D CA -0.310 53.795 54.000 0.175 0.000 0.784 680 D CB -0.518 40.337 40.800 0.093 0.000 1.413 680 D HN 0.479 nan 8.370 nan 0.000 0.583 681 Y N 0.927 121.282 120.300 0.092 0.000 2.350 681 Y HA 0.318 4.868 4.550 -0.000 0.000 0.340 681 Y C 1.090 177.013 175.900 0.038 0.000 1.006 681 Y CA -0.136 58.001 58.100 0.061 0.000 1.166 681 Y CB 1.712 40.204 38.460 0.053 0.000 1.168 681 Y HN 0.226 nan 8.280 nan 0.000 0.502 682 E N 4.257 124.198 120.200 -0.431 0.000 2.431 682 E HA 0.314 4.664 4.350 -0.000 0.000 0.200 682 E C 0.692 177.006 176.600 -0.478 0.000 0.995 682 E CA 0.626 56.835 56.400 -0.319 0.000 0.915 682 E CB 0.096 29.688 29.700 -0.182 0.000 0.930 682 E HN 1.081 nan 8.360 nan 0.000 0.496 688 A N 2.108 124.931 122.820 0.005 0.000 3.015 688 A HA 0.538 4.858 4.320 -0.000 0.000 0.293 688 A C 0.715 178.302 177.584 0.005 0.000 1.572 688 A CA 0.293 52.333 52.037 0.005 0.000 1.274 688 A CB -0.334 18.669 19.000 0.005 0.000 1.156 688 A HN 0.548 nan 8.150 nan 0.000 0.562 689 A N 0.767 123.590 122.820 0.005 0.000 2.370 689 A HA 0.408 4.728 4.320 -0.000 0.000 0.238 689 A C 1.063 178.651 177.584 0.005 0.000 1.289 689 A CA 0.483 52.524 52.037 0.005 0.000 0.885 689 A CB -0.004 19.000 19.000 0.006 0.000 0.961 689 A HN 0.535 nan 8.150 nan 0.000 0.499 690 S N -0.258 115.445 115.700 0.005 0.000 2.952 690 S HA 0.333 4.803 4.470 -0.000 0.000 0.251 690 S C 0.396 174.999 174.600 0.005 0.000 1.021 690 S CA -0.454 57.749 58.200 0.005 0.000 1.067 690 S CB -0.110 63.093 63.200 0.005 0.000 1.002 690 S HN 0.464 nan 8.310 nan 0.000 0.574 706 D N 0.564 120.825 120.400 -0.231 0.000 2.280 706 D HA -0.234 4.406 4.640 -0.000 0.000 0.206 706 D C 1.761 177.909 176.300 -0.254 0.000 0.988 706 D CA 2.173 56.068 54.000 -0.175 0.000 0.886 706 D CB -0.110 40.649 40.800 -0.068 0.000 0.914 706 D HN 0.703 nan 8.370 nan 0.000 0.473 707 Y N 0.070 120.212 120.300 -0.264 0.000 2.483 707 Y HA -0.033 4.517 4.550 -0.000 0.000 0.291 707 Y C 2.150 177.638 175.900 -0.686 0.000 1.143 707 Y CA 0.306 58.141 58.100 -0.441 0.000 1.289 707 Y CB -0.945 37.188 38.460 -0.545 0.000 0.983 707 Y HN -0.074 nan 8.280 nan 0.000 0.556 708 L N 0.807 121.480 121.223 -0.916 0.000 2.083 708 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 708 L C 2.028 178.792 176.870 -0.176 0.000 1.083 708 L CA 1.302 55.781 54.840 -0.601 0.000 0.752 708 L CB -0.646 41.157 42.059 -0.426 0.000 0.899 708 L HN 0.351 nan 8.230 nan 0.000 0.433 709 N N 0.615 119.228 118.700 -0.145 0.000 2.430 709 N HA -0.173 4.567 4.740 -0.000 0.000 0.186 709 N C 0.841 176.372 175.510 0.035 0.000 1.032 709 N CA 1.146 54.182 53.050 -0.023 0.000 0.893 709 N CB 0.005 38.474 38.487 -0.031 0.000 0.957 709 N HN 0.549 nan 8.380 nan 0.000 0.442 710 E N -1.668 118.551 120.200 0.032 0.000 2.558 710 E HA 0.056 4.406 4.350 -0.000 0.000 0.205 710 E C 0.351 177.143 176.600 0.321 0.000 1.006 710 E CA -0.306 56.172 56.400 0.130 0.000 0.961 710 E CB 0.130 29.893 29.700 0.105 0.000 1.044 710 E HN 0.260 nan 8.360 nan 0.000 0.465 711 W N 1.316 122.617 121.300 0.002 0.000 3.220 711 W HA 0.385 5.045 4.660 -0.000 0.000 0.328 711 W C 0.984 177.552 176.519 0.082 0.000 1.205 711 W CA 0.638 57.953 57.345 -0.049 0.000 1.773 711 W CB 0.404 29.679 29.460 -0.309 0.000 1.086 711 W HN 0.131 nan 8.180 nan 0.000 0.622 712 G N 1.276 110.256 108.800 0.300 0.000 2.631 712 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.504 712 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.504 712 G C 0.928 175.972 174.900 0.241 0.000 1.306 712 G CA -0.165 45.075 45.100 0.233 0.000 0.897 712 G HN 0.103 nan 8.290 nan 0.000 0.520 713 N N 0.078 118.873 118.700 0.160 0.000 2.104 713 N HA -0.175 4.565 4.740 -0.000 0.000 0.190 713 N C 1.843 177.415 175.510 0.103 0.000 1.024 713 N CA 1.808 54.926 53.050 0.113 0.000 0.853 713 N CB -0.362 38.166 38.487 0.068 0.000 1.008 713 N HN 0.541 nan 8.380 nan 0.000 0.424 714 R N 0.118 120.679 120.500 0.103 0.000 2.170 714 R HA -0.048 4.292 4.340 -0.000 0.000 0.242 714 R C 1.001 177.175 176.300 -0.210 0.000 1.145 714 R CA 0.741 56.806 56.100 -0.059 0.000 0.984 714 R CB -0.797 29.444 30.300 -0.099 0.000 0.869 714 R HN 0.394 nan 8.270 nan 0.000 0.455 715 F N 0.163 120.181 119.950 0.113 0.000 2.639 715 F HA 0.251 4.778 4.527 0.000 0.000 0.302 715 F C 1.645 177.502 175.800 0.095 0.000 1.097 715 F CA -0.321 57.764 58.000 0.141 0.000 1.294 715 F CB 0.250 39.420 39.000 0.282 0.000 1.027 715 F HN -0.150 nan 8.300 nan 0.000 0.550 716 K N 0.463 120.971 120.400 0.180 0.000 2.009 716 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 716 K C 2.074 178.724 176.600 0.084 0.000 1.049 716 K CA 1.572 57.929 56.287 0.118 0.000 0.929 716 K CB -0.136 32.411 32.500 0.078 0.000 0.714 716 K HN -0.006 nan 8.250 nan 0.000 0.440 717 K N 1.645 122.076 120.400 0.052 0.000 2.034 717 K HA -0.157 4.163 4.320 -0.000 0.000 0.214 717 K C 1.930 178.566 176.600 0.061 0.000 1.051 717 K CA 1.484 57.793 56.287 0.036 0.000 0.931 717 K CB -0.484 32.019 32.500 0.006 0.000 0.715 717 K HN 0.082 nan 8.250 nan 0.000 0.446 718 L N -0.282 120.991 121.223 0.084 0.000 1.988 718 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 718 L C 2.490 179.435 176.870 0.124 0.000 1.071 718 L CA 1.369 56.280 54.840 0.117 0.000 0.744 718 L CB -0.812 41.319 42.059 0.121 0.000 0.893 718 L HN 0.326 nan 8.230 nan 0.000 0.433 719 A N -0.045 122.840 122.820 0.109 0.000 1.971 719 A HA -0.301 4.019 4.320 -0.000 0.000 0.222 719 A C 1.913 179.531 177.584 0.055 0.000 1.182 719 A CA 2.361 54.432 52.037 0.057 0.000 0.649 719 A CB -0.666 18.374 19.000 0.066 0.000 0.818 719 A HN 0.468 nan 8.150 nan 0.000 0.458 720 D N -0.154 120.281 120.400 0.058 0.000 2.091 720 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 720 D C 2.203 178.516 176.300 0.021 0.000 0.980 720 D CA 1.895 55.916 54.000 0.034 0.000 0.831 720 D CB -0.484 40.332 40.800 0.027 0.000 0.987 720 D HN 0.774 nan 8.370 nan 0.000 0.460 721 M N -1.547 118.073 119.600 0.034 0.000 2.319 721 M HA -0.023 4.457 4.480 -0.000 0.000 0.265 721 M C 0.524 176.748 176.300 -0.126 0.000 1.068 721 M CA 0.964 56.246 55.300 -0.031 0.000 1.118 721 M CB -0.263 32.328 32.600 -0.015 0.000 1.395 721 M HN -0.195 nan 8.290 nan 0.000 0.435 722 Y N 0.000 120.247 120.300 -0.088 0.000 2.660 722 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 722 Y CA 0.000 58.034 58.100 -0.110 0.000 1.940 722 Y CB 0.000 38.326 38.460 -0.224 0.000 1.050 722 Y HN 0.000 nan 8.280 nan 0.000 0.758