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 2vus_1_I 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 0.000 174.457 174.700 -0.405 0.000 1.109 671 T CA 0.000 61.825 62.100 -0.458 0.000 1.349 671 T CB 0.000 68.321 68.868 -0.912 0.000 0.612 672 T N -0.624 113.728 114.554 -0.338 0.000 2.843 672 T HA 0.595 4.945 4.350 -0.000 0.000 0.302 672 T C -0.970 173.787 174.700 0.095 0.000 1.232 672 T CA -0.515 61.585 62.100 -0.001 0.000 1.009 672 T CB 1.696 70.628 68.868 0.106 0.000 1.254 672 T HN 1.216 nan 8.240 nan 0.000 0.504 673 C N 3.506 122.975 119.300 0.282 0.000 2.415 673 C HA 0.536 4.996 4.460 -0.000 0.000 0.369 673 C C 2.429 177.362 174.990 -0.095 0.000 1.279 673 C CA 0.473 59.597 59.018 0.176 0.000 1.886 673 C CB -0.361 27.468 27.740 0.148 0.000 2.468 673 C HN 1.070 nan 8.230 nan 0.000 0.553 674 T N 2.652 117.146 114.554 -0.100 0.000 2.833 674 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 674 T C 1.393 175.811 174.700 -0.470 0.000 1.054 674 T CA 2.053 64.040 62.100 -0.189 0.000 1.135 674 T CB -0.308 68.519 68.868 -0.067 0.000 0.869 674 T HN 0.790 nan 8.240 nan 0.000 0.466 675 N N 0.710 119.171 118.700 -0.398 0.000 2.244 675 N HA -0.012 4.728 4.740 -0.000 0.000 0.189 675 N C 2.084 177.204 175.510 -0.650 0.000 1.047 675 N CA 1.546 54.343 53.050 -0.421 0.000 0.870 675 N CB -0.476 37.896 38.487 -0.191 0.000 1.041 675 N HN 0.657 nan 8.380 nan 0.000 0.448 676 C N -1.392 117.662 119.300 -0.410 0.000 2.696 676 C HA 0.455 4.915 4.460 -0.000 0.000 0.264 676 C C 0.731 175.684 174.990 -0.061 0.000 1.288 676 C CA -0.541 58.343 59.018 -0.224 0.000 1.717 676 C CB -2.049 25.642 27.740 -0.082 0.000 1.893 676 C HN 0.538 nan 8.230 nan 0.000 0.577 677 F N 0.274 120.264 119.950 0.066 0.000 2.935 677 F HA -0.226 4.301 4.527 -0.000 0.000 0.317 677 F C 1.058 176.919 175.800 0.102 0.000 0.699 677 F CA 1.029 59.075 58.000 0.078 0.000 1.127 677 F CB -2.583 36.444 39.000 0.046 0.000 1.491 677 F HN 0.456 nan 8.300 nan 0.000 0.337 678 T N 0.078 114.755 114.554 0.205 0.000 2.855 678 T HA 0.173 4.523 4.350 -0.000 0.000 0.314 678 T C 0.941 175.818 174.700 0.295 0.000 1.077 678 T CA 0.657 62.860 62.100 0.172 0.000 1.095 678 T CB 1.058 69.958 68.868 0.054 0.000 0.987 678 T HN 0.470 nan 8.240 nan 0.000 0.546 679 Q N 0.758 120.718 119.800 0.268 0.000 2.140 679 Q HA 0.180 4.520 4.340 -0.000 0.000 0.227 679 Q C -0.504 175.702 176.000 0.343 0.000 0.798 679 Q CA -0.060 55.984 55.803 0.402 0.000 0.987 679 Q CB 1.238 30.119 28.738 0.238 0.000 1.161 679 Q HN 0.567 nan 8.270 nan 0.000 0.480 680 T N 0.675 115.306 114.554 0.128 0.000 2.815 680 T HA 0.466 4.816 4.350 -0.000 0.000 0.289 680 T C -0.730 173.861 174.700 -0.182 0.000 1.000 680 T CA -0.273 61.832 62.100 0.010 0.000 0.958 680 T CB 1.835 70.713 68.868 0.016 0.000 0.944 680 T HN -0.091 nan 8.240 nan 0.000 0.442 681 T N 2.778 117.129 114.554 -0.338 0.000 3.047 681 T HA 0.421 4.771 4.350 -0.000 0.000 0.340 681 T C -1.986 172.469 174.700 -0.409 0.000 1.421 681 T CA -1.086 60.735 62.100 -0.466 0.000 1.090 681 T CB 1.359 69.738 68.868 -0.816 0.000 1.292 681 T HN 0.197 nan 8.240 nan 0.000 0.480 682 P HA 0.147 nan 4.420 nan 0.000 0.216 682 P C -0.322 176.865 177.300 -0.188 0.000 1.150 682 P CA 0.496 63.493 63.100 -0.172 0.000 0.837 682 P CB 0.184 31.814 31.700 -0.117 0.000 0.786 683 L N -2.417 118.642 121.223 -0.273 0.000 2.482 683 L HA 0.488 4.828 4.340 -0.000 0.000 0.263 683 L C -1.804 174.894 176.870 -0.288 0.000 0.957 683 L CA -1.312 53.412 54.840 -0.194 0.000 0.836 683 L CB 1.188 43.202 42.059 -0.076 0.000 1.324 683 L HN -0.154 nan 8.230 nan 0.000 0.406 684 W N 4.414 125.716 121.300 0.005 0.000 2.381 684 W HA 0.778 5.438 4.660 -0.000 0.000 0.329 684 W C 0.246 176.767 176.519 0.003 0.000 1.157 684 W CA -0.204 57.143 57.345 0.003 0.000 1.240 684 W CB 1.299 30.761 29.460 0.003 0.000 1.199 684 W HN 0.385 nan 8.180 nan 0.000 0.579 685 R N 0.848 121.503 120.500 0.258 0.000 2.905 685 R HA 0.701 5.041 4.340 -0.000 0.000 0.260 685 R C -0.800 175.585 176.300 0.142 0.000 1.086 685 R CA -1.300 54.888 56.100 0.147 0.000 0.978 685 R CB 2.100 32.451 30.300 0.085 0.000 1.215 685 R HN 0.388 nan 8.270 nan 0.000 0.480 686 R N 0.259 120.811 120.500 0.087 0.000 2.750 686 R HA 0.304 4.644 4.340 -0.000 0.000 0.281 686 R C -0.733 175.595 176.300 0.046 0.000 0.972 686 R CA -0.977 55.161 56.100 0.064 0.000 0.912 686 R CB 1.615 31.943 30.300 0.046 0.000 1.187 686 R HN 0.487 nan 8.270 nan 0.000 0.464 687 N N 2.011 120.734 118.700 0.038 0.000 2.482 687 N HA 0.062 4.802 4.740 -0.000 0.000 0.260 687 N C -1.791 173.732 175.510 0.022 0.000 1.236 687 N CA -1.318 51.749 53.050 0.029 0.000 0.938 687 N CB 1.134 39.635 38.487 0.023 0.000 1.128 687 N HN 0.224 nan 8.380 nan 0.000 0.448 688 P HA -0.114 nan 4.420 nan 0.000 0.229 688 P C -0.025 177.282 177.300 0.011 0.000 1.147 688 P CA 1.309 64.417 63.100 0.013 0.000 0.766 688 P CB 0.252 31.959 31.700 0.011 0.000 0.775 689 E N -2.761 117.446 120.200 0.012 0.000 2.206 689 E HA 0.239 4.589 4.350 -0.000 0.000 0.195 689 E C 1.587 178.192 176.600 0.009 0.000 0.935 689 E CA 0.774 57.179 56.400 0.010 0.000 0.875 689 E CB 0.059 29.765 29.700 0.009 0.000 0.841 689 E HN 0.201 nan 8.360 nan 0.000 0.477 690 G N 1.376 110.182 108.800 0.011 0.000 2.902 690 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.215 690 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.215 690 G C -0.147 174.757 174.900 0.007 0.000 0.976 690 G CA -0.290 44.815 45.100 0.009 0.000 0.794 690 G HN 0.189 nan 8.290 nan 0.000 0.557 691 Q N 0.930 120.735 119.800 0.009 0.000 2.332 691 Q HA 0.507 4.847 4.340 -0.000 0.000 0.263 691 Q C -2.783 173.229 176.000 0.020 0.000 0.979 691 Q CA -1.771 54.036 55.803 0.006 0.000 0.885 691 Q CB 1.019 29.761 28.738 0.006 0.000 1.218 691 Q HN 0.121 nan 8.270 nan 0.000 0.405 692 P HA 0.050 nan 4.420 nan 0.000 0.267 692 P C -1.010 176.372 177.300 0.137 0.000 1.209 692 P CA 0.453 63.586 63.100 0.055 0.000 0.763 692 P CB 0.432 32.081 31.700 -0.085 0.000 0.816 693 L N 3.003 124.362 121.223 0.226 0.000 2.371 693 L HA 0.551 4.891 4.340 -0.000 0.000 0.262 693 L C 0.449 177.477 176.870 0.263 0.000 1.006 693 L CA -1.158 53.796 54.840 0.191 0.000 0.818 693 L CB 1.915 44.030 42.059 0.094 0.000 1.354 693 L HN 0.444 nan 8.230 nan 0.000 0.415 694 C N -0.748 118.610 119.300 0.097 0.000 2.520 694 C HA 0.276 4.736 4.460 -0.000 0.000 0.376 694 C C 1.797 176.713 174.990 -0.124 0.000 1.268 694 C CA -0.476 58.438 59.018 -0.172 0.000 2.414 694 C CB 0.654 28.239 27.740 -0.258 0.000 2.521 694 C HN 1.002 nan 8.230 nan 0.000 0.618 695 N N 1.631 120.202 118.700 -0.213 0.000 2.069 695 N HA -0.201 4.539 4.740 -0.000 0.000 0.196 695 N C 1.811 177.292 175.510 -0.048 0.000 1.024 695 N CA 2.975 55.956 53.050 -0.116 0.000 0.869 695 N CB -0.412 37.986 38.487 -0.149 0.000 1.035 695 N HN 0.920 nan 8.380 nan 0.000 0.434 696 A N -0.140 122.645 122.820 -0.057 0.000 1.845 696 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 696 A C 2.804 180.422 177.584 0.056 0.000 1.195 696 A CA 1.626 53.663 52.037 0.001 0.000 0.616 696 A CB -1.281 17.700 19.000 -0.031 0.000 0.832 696 A HN 0.594 nan 8.150 nan 0.000 0.443 697 C N -0.939 118.369 119.300 0.013 0.000 2.413 697 C HA -0.049 4.411 4.460 -0.000 0.000 0.276 697 C C 3.016 178.070 174.990 0.107 0.000 1.236 697 C CA 0.818 59.862 59.018 0.044 0.000 1.735 697 C CB -1.704 26.027 27.740 -0.014 0.000 2.031 697 C HN 0.727 nan 8.230 nan 0.000 0.474 698 G N -0.165 108.676 108.800 0.068 0.000 2.418 698 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 698 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 698 G C 1.512 176.454 174.900 0.071 0.000 1.158 698 G CA 0.921 46.062 45.100 0.068 0.000 0.771 698 G HN 0.467 nan 8.290 nan 0.000 0.545 699 L N -0.459 120.806 121.223 0.071 0.000 2.056 699 L HA 0.192 4.532 4.340 -0.000 0.000 0.207 699 L C 2.432 179.354 176.870 0.087 0.000 1.078 699 L CA 1.448 56.321 54.840 0.055 0.000 0.749 699 L CB -0.641 41.446 42.059 0.046 0.000 0.901 699 L HN 0.230 nan 8.230 nan 0.000 0.433 700 F N -0.506 119.463 119.950 0.031 0.000 2.046 700 F HA -0.286 4.241 4.527 -0.000 0.000 0.297 700 F C 2.266 178.127 175.800 0.102 0.000 1.123 700 F CA 2.101 60.163 58.000 0.104 0.000 1.199 700 F CB -0.472 38.578 39.000 0.084 0.000 0.972 700 F HN 0.189 nan 8.300 nan 0.000 0.474 701 L N 1.340 122.696 121.223 0.221 0.000 1.990 701 L HA -0.258 4.082 4.340 -0.000 0.000 0.213 701 L C 2.421 179.263 176.870 -0.046 0.000 1.072 701 L CA 2.444 57.340 54.840 0.094 0.000 0.755 701 L CB -1.245 40.887 42.059 0.123 0.000 0.889 701 L HN 0.292 nan 8.230 nan 0.000 0.432 702 K N -0.967 119.411 120.400 -0.038 0.000 2.160 702 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 702 K C 2.006 178.508 176.600 -0.163 0.000 1.047 702 K CA 1.974 58.216 56.287 -0.075 0.000 0.930 702 K CB -0.180 32.291 32.500 -0.048 0.000 0.720 702 K HN 0.483 nan 8.250 nan 0.000 0.450 703 L N -0.917 120.136 121.223 -0.284 0.000 2.168 703 L HA -0.038 4.302 4.340 -0.000 0.000 0.203 703 L C 1.994 178.469 176.870 -0.658 0.000 1.078 703 L CA 0.546 55.087 54.840 -0.498 0.000 0.780 703 L CB -0.123 41.527 42.059 -0.683 0.000 0.939 703 L HN 0.285 nan 8.230 nan 0.000 0.451 704 H N -1.216 117.638 119.070 -0.360 0.000 2.740 704 H HA 0.250 4.806 4.556 -0.000 0.000 0.265 704 H C 1.634 176.839 175.328 -0.206 0.000 0.978 704 H CA 0.889 56.732 56.048 -0.342 0.000 1.198 704 H CB 1.119 30.517 29.762 -0.606 0.000 1.467 704 H HN 0.386 nan 8.280 nan 0.000 0.511 705 G N 1.261 110.012 108.800 -0.082 0.000 2.217 705 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.246 705 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.246 705 G C 0.501 175.419 174.900 0.030 0.000 0.990 705 G CA 0.479 45.566 45.100 -0.021 0.000 0.627 705 G HN 0.459 nan 8.290 nan 0.000 0.522 706 V N -1.510 118.448 119.914 0.073 0.000 3.046 706 V HA 0.909 5.029 4.120 -0.000 0.000 0.316 706 V C 0.989 177.236 176.094 0.254 0.000 1.104 706 V CA -0.671 61.713 62.300 0.140 0.000 1.006 706 V CB 1.584 33.496 31.823 0.149 0.000 1.058 706 V HN 1.654 nan 8.190 nan 0.000 0.440 707 V N 0.928 120.956 119.914 0.190 0.000 2.715 707 V HA 0.456 4.576 4.120 -0.000 0.000 0.299 707 V C 0.597 176.787 176.094 0.160 0.000 1.054 707 V CA -0.430 61.975 62.300 0.174 0.000 1.077 707 V CB 0.830 32.692 31.823 0.065 0.000 0.972 707 V HN 1.141 nan 8.190 nan 0.000 0.484 708 R N 7.087 127.602 120.500 0.026 0.000 2.446 708 R HA 0.259 4.599 4.340 -0.000 0.000 0.314 708 R C -2.182 173.928 176.300 -0.318 0.000 1.003 708 R CA -1.021 54.764 56.100 -0.526 0.000 1.018 708 R CB 0.365 30.310 30.300 -0.592 0.000 0.945 708 R HN 0.789 nan 8.270 nan 0.000 0.419 709 P HA 0.082 nan 4.420 nan 0.000 0.275 709 P C -0.915 176.288 177.300 -0.163 0.000 1.228 709 P CA 0.036 63.039 63.100 -0.162 0.000 0.786 709 P CB 1.015 32.647 31.700 -0.112 0.000 0.927 710 L N 0.610 121.779 121.223 -0.090 0.000 2.283 710 L HA 0.425 4.765 4.340 -0.000 0.000 0.259 710 L C 1.022 177.871 176.870 -0.035 0.000 1.027 710 L CA -1.028 53.773 54.840 -0.066 0.000 0.828 710 L CB 1.459 43.496 42.059 -0.036 0.000 1.380 710 L HN 0.289 nan 8.230 nan 0.000 0.425 711 S N 0.159 115.843 115.700 -0.025 0.000 2.658 711 S HA 0.442 4.912 4.470 -0.000 0.000 0.249 711 S C 0.020 174.619 174.600 -0.001 0.000 1.363 711 S CA -0.371 57.821 58.200 -0.014 0.000 0.964 711 S CB 0.089 63.282 63.200 -0.011 0.000 0.973 711 S HN 0.471 nan 8.310 nan 0.000 0.588 712 L N 0.000 121.223 121.223 -0.000 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 0.004 0.000 0.813 712 L CB 0.000 42.065 42.059 0.010 0.000 0.961 712 L HN 0.000 nan 8.230 nan 0.000 0.502