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_P 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 0.000 174.425 174.700 -0.458 0.000 1.109 671 T CA 0.000 61.821 62.100 -0.465 0.000 1.349 671 T CB 0.000 68.407 68.868 -0.768 0.000 0.612 672 T N 1.528 116.011 114.554 -0.118 0.000 2.908 672 T HA 0.581 4.931 4.350 -0.000 0.000 0.290 672 T C 0.122 175.065 174.700 0.404 0.000 1.034 672 T CA -0.664 61.565 62.100 0.216 0.000 1.010 672 T CB 1.601 70.588 68.868 0.200 0.000 1.068 672 T HN 1.120 nan 8.240 nan 0.000 0.481 673 C N 2.451 122.065 119.300 0.523 0.000 2.627 673 C HA 0.243 4.703 4.460 -0.000 0.000 0.404 673 C C 2.405 177.512 174.990 0.195 0.000 1.340 673 C CA 0.287 59.505 59.018 0.332 0.000 1.758 673 C CB -0.611 27.193 27.740 0.106 0.000 2.501 673 C HN 1.091 nan 8.230 nan 0.000 0.588 674 T N 3.249 117.889 114.554 0.143 0.000 2.929 674 T HA -0.143 4.207 4.350 -0.000 0.000 0.271 674 T C 1.641 176.251 174.700 -0.150 0.000 1.085 674 T CA 2.280 64.449 62.100 0.115 0.000 1.125 674 T CB -0.459 68.468 68.868 0.098 0.000 0.874 674 T HN 0.912 nan 8.240 nan 0.000 0.494 675 N N -0.809 117.715 118.700 -0.293 0.000 2.413 675 N HA -0.050 4.690 4.740 -0.000 0.000 0.193 675 N C 2.387 177.397 175.510 -0.833 0.000 1.043 675 N CA 1.279 54.054 53.050 -0.459 0.000 0.910 675 N CB -0.131 38.213 38.487 -0.240 0.000 1.111 675 N HN 0.589 nan 8.380 nan 0.000 0.452 676 C N -0.927 118.040 119.300 -0.554 0.000 2.533 676 C HA 0.367 4.827 4.460 -0.000 0.000 0.272 676 C C 0.597 175.391 174.990 -0.327 0.000 1.371 676 C CA -0.364 58.396 59.018 -0.430 0.000 1.758 676 C CB -1.504 26.114 27.740 -0.205 0.000 1.972 676 C HN 0.563 nan 8.230 nan 0.000 0.522 677 F N 0.507 120.482 119.950 0.042 0.000 2.844 677 F HA -0.114 4.413 4.527 -0.000 0.000 0.288 677 F C 0.710 176.559 175.800 0.083 0.000 0.732 677 F CA 0.872 58.911 58.000 0.066 0.000 1.378 677 F CB -2.789 36.235 39.000 0.040 0.000 1.597 677 F HN 0.480 nan 8.300 nan 0.000 0.376 678 T N -0.133 114.536 114.554 0.190 0.000 2.828 678 T HA 0.458 4.808 4.350 -0.000 0.000 0.290 678 T C 0.996 175.870 174.700 0.290 0.000 1.019 678 T CA 0.365 62.559 62.100 0.157 0.000 1.031 678 T CB 1.167 70.052 68.868 0.028 0.000 1.001 678 T HN 0.424 nan 8.240 nan 0.000 0.531 679 Q N 0.648 120.609 119.800 0.270 0.000 2.127 679 Q HA 0.203 4.543 4.340 -0.000 0.000 0.222 679 Q C -0.508 175.721 176.000 0.381 0.000 0.794 679 Q CA -0.135 55.908 55.803 0.399 0.000 1.010 679 Q CB 1.249 30.122 28.738 0.225 0.000 1.170 679 Q HN 0.497 nan 8.270 nan 0.000 0.479 680 T N 1.420 116.096 114.554 0.203 0.000 2.815 680 T HA 0.533 4.883 4.350 -0.000 0.000 0.289 680 T C -0.550 174.123 174.700 -0.045 0.000 1.000 680 T CA -0.186 61.981 62.100 0.113 0.000 0.958 680 T CB 1.586 70.490 68.868 0.061 0.000 0.944 680 T HN -0.120 nan 8.240 nan 0.000 0.442 681 T N 3.841 118.332 114.554 -0.104 0.000 3.012 681 T HA 0.355 4.705 4.350 -0.000 0.000 0.330 681 T C -1.831 172.746 174.700 -0.206 0.000 1.321 681 T CA -0.917 60.984 62.100 -0.333 0.000 1.067 681 T CB 2.109 70.409 68.868 -0.945 0.000 1.235 681 T HN 0.242 nan 8.240 nan 0.000 0.479 682 P HA 0.193 nan 4.420 nan 0.000 0.229 682 P C -0.127 177.138 177.300 -0.058 0.000 1.160 682 P CA 0.378 63.436 63.100 -0.070 0.000 0.777 682 P CB 0.425 32.090 31.700 -0.058 0.000 0.814 683 L N -1.418 119.712 121.223 -0.155 0.000 2.588 683 L HA 0.460 4.800 4.340 -0.000 0.000 0.263 683 L C -1.674 175.075 176.870 -0.202 0.000 0.935 683 L CA -1.137 53.657 54.840 -0.076 0.000 0.891 683 L CB 1.128 43.167 42.059 -0.033 0.000 1.318 683 L HN -0.232 nan 8.230 nan 0.000 0.409 684 W N 4.412 125.719 121.300 0.011 0.000 2.332 684 W HA 0.807 5.467 4.660 -0.000 0.000 0.351 684 W C 0.052 176.578 176.519 0.011 0.000 1.195 684 W CA -0.127 57.226 57.345 0.012 0.000 1.334 684 W CB 1.077 30.545 29.460 0.013 0.000 1.206 684 W HN 0.348 nan 8.180 nan 0.000 0.637 685 R N 0.942 121.598 120.500 0.259 0.000 2.626 685 R HA 0.394 4.734 4.340 -0.000 0.000 0.274 685 R C -0.675 175.717 176.300 0.153 0.000 1.031 685 R CA -1.217 54.972 56.100 0.149 0.000 0.898 685 R CB 2.197 32.539 30.300 0.070 0.000 1.222 685 R HN 0.363 nan 8.270 nan 0.000 0.455 686 R N 1.227 121.791 120.500 0.108 0.000 2.459 686 R HA 0.180 4.520 4.340 -0.000 0.000 0.281 686 R C 0.007 176.348 176.300 0.067 0.000 1.050 686 R CA -0.657 55.495 56.100 0.087 0.000 1.055 686 R CB 0.752 31.089 30.300 0.062 0.000 1.045 686 R HN 0.451 nan 8.270 nan 0.000 0.495 687 N N 1.602 120.339 118.700 0.063 0.000 2.493 687 N HA 0.135 4.875 4.740 -0.000 0.000 0.275 687 N C -1.876 173.657 175.510 0.038 0.000 1.186 687 N CA -1.667 51.413 53.050 0.049 0.000 0.978 687 N CB 0.927 39.444 38.487 0.050 0.000 1.184 687 N HN 0.151 nan 8.380 nan 0.000 0.487 688 P HA -0.116 nan 4.420 nan 0.000 0.220 688 P C 0.082 177.397 177.300 0.025 0.000 1.144 688 P CA 1.151 64.266 63.100 0.025 0.000 0.800 688 P CB 0.223 31.937 31.700 0.022 0.000 0.772 689 E N -1.729 118.487 120.200 0.028 0.000 2.476 689 E HA 0.099 4.449 4.350 -0.000 0.000 0.191 689 E C 1.591 178.208 176.600 0.028 0.000 1.064 689 E CA 0.587 57.003 56.400 0.026 0.000 0.866 689 E CB -0.431 29.286 29.700 0.028 0.000 0.952 689 E HN 0.191 nan 8.360 nan 0.000 0.492 690 G N 1.478 110.297 108.800 0.032 0.000 2.234 690 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.260 690 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.260 690 G C 0.432 175.356 174.900 0.041 0.000 0.987 690 G CA 0.403 45.522 45.100 0.033 0.000 0.625 690 G HN 0.369 nan 8.290 nan 0.000 0.532 691 Q N 1.110 120.937 119.800 0.046 0.000 2.432 691 Q HA 0.339 4.679 4.340 -0.000 0.000 0.264 691 Q C -2.362 173.689 176.000 0.084 0.000 1.035 691 Q CA -1.086 54.752 55.803 0.058 0.000 0.908 691 Q CB 0.313 29.086 28.738 0.058 0.000 1.280 691 Q HN 0.271 nan 8.270 nan 0.000 0.455 692 P HA 0.180 nan 4.420 nan 0.000 0.275 692 P C -0.967 176.465 177.300 0.220 0.000 1.228 692 P CA 0.167 63.384 63.100 0.194 0.000 0.786 692 P CB 0.604 32.416 31.700 0.186 0.000 0.927 693 L N 2.022 123.405 121.223 0.267 0.000 2.505 693 L HA 0.346 4.686 4.340 -0.000 0.000 0.266 693 L C 0.297 177.183 176.870 0.027 0.000 0.954 693 L CA -1.019 53.898 54.840 0.128 0.000 0.852 693 L CB 1.718 43.817 42.059 0.066 0.000 1.282 693 L HN 0.547 nan 8.230 nan 0.000 0.403 694 C N -0.036 119.155 119.300 -0.181 0.000 2.705 694 C HA 0.163 4.623 4.460 -0.000 0.000 0.365 694 C C 1.852 176.663 174.990 -0.298 0.000 1.353 694 C CA -0.302 58.401 59.018 -0.525 0.000 2.339 694 C CB 0.251 27.695 27.740 -0.494 0.000 2.576 694 C HN 1.002 nan 8.230 nan 0.000 0.716 695 N N 0.869 119.368 118.700 -0.334 0.000 2.094 695 N HA -0.113 4.627 4.740 -0.000 0.000 0.191 695 N C 1.868 177.321 175.510 -0.095 0.000 1.023 695 N CA 2.352 55.298 53.050 -0.173 0.000 0.857 695 N CB -0.424 37.967 38.487 -0.161 0.000 1.013 695 N HN 0.876 nan 8.380 nan 0.000 0.426 696 A N 0.011 122.769 122.820 -0.104 0.000 1.835 696 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 696 A C 2.715 180.309 177.584 0.017 0.000 1.199 696 A CA 1.676 53.694 52.037 -0.032 0.000 0.615 696 A CB -1.304 17.660 19.000 -0.060 0.000 0.838 696 A HN 0.549 nan 8.150 nan 0.000 0.444 697 C N -0.906 118.368 119.300 -0.043 0.000 2.398 697 C HA -0.048 4.412 4.460 -0.000 0.000 0.276 697 C C 3.001 178.021 174.990 0.051 0.000 1.222 697 C CA 0.765 59.770 59.018 -0.021 0.000 1.746 697 C CB -1.762 25.931 27.740 -0.080 0.000 2.039 697 C HN 0.738 nan 8.230 nan 0.000 0.470 698 G N -0.163 108.649 108.800 0.019 0.000 2.402 698 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 698 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 698 G C 1.492 176.420 174.900 0.048 0.000 1.162 698 G CA 0.794 45.915 45.100 0.034 0.000 0.777 698 G HN 0.430 nan 8.290 nan 0.000 0.539 699 L N -0.301 120.948 121.223 0.043 0.000 2.017 699 L HA 0.144 4.484 4.340 -0.000 0.000 0.208 699 L C 2.452 179.356 176.870 0.057 0.000 1.073 699 L CA 1.499 56.357 54.840 0.029 0.000 0.745 699 L CB -0.823 41.248 42.059 0.020 0.000 0.894 699 L HN 0.224 nan 8.230 nan 0.000 0.432 700 F N -0.488 119.469 119.950 0.011 0.000 2.095 700 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 700 F C 2.249 178.104 175.800 0.091 0.000 1.104 700 F CA 1.999 60.062 58.000 0.105 0.000 1.232 700 F CB -0.466 38.589 39.000 0.092 0.000 0.987 700 F HN 0.214 nan 8.300 nan 0.000 0.475 701 L N 0.995 122.412 121.223 0.323 0.000 2.046 701 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 701 L C 2.324 179.216 176.870 0.037 0.000 1.077 701 L CA 2.228 57.187 54.840 0.198 0.000 0.747 701 L CB -1.335 40.811 42.059 0.144 0.000 0.896 701 L HN 0.254 nan 8.230 nan 0.000 0.432 702 K N -0.524 119.872 120.400 -0.007 0.000 2.032 702 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 702 K C 2.056 178.564 176.600 -0.153 0.000 1.048 702 K CA 2.093 58.343 56.287 -0.060 0.000 0.927 702 K CB -0.259 32.210 32.500 -0.052 0.000 0.712 702 K HN 0.490 nan 8.250 nan 0.000 0.441 703 L N -0.444 120.605 121.223 -0.290 0.000 2.109 703 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 703 L C 2.015 178.479 176.870 -0.677 0.000 1.086 703 L CA 0.825 55.347 54.840 -0.531 0.000 0.760 703 L CB -0.355 41.234 42.059 -0.783 0.000 0.910 703 L HN 0.342 nan 8.230 nan 0.000 0.437 704 H N -1.185 117.718 119.070 -0.279 0.000 2.874 704 H HA 0.244 4.800 4.556 -0.000 0.000 0.264 704 H C 1.708 176.968 175.328 -0.113 0.000 1.007 704 H CA 0.855 56.744 56.048 -0.265 0.000 1.207 704 H CB 1.139 30.576 29.762 -0.543 0.000 1.487 704 H HN 0.360 nan 8.280 nan 0.000 0.505 705 G N 1.340 110.152 108.800 0.020 0.000 2.199 705 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.254 705 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.254 705 G C 0.485 175.444 174.900 0.097 0.000 0.982 705 G CA 0.528 45.657 45.100 0.047 0.000 0.632 705 G HN 0.482 nan 8.290 nan 0.000 0.529 706 V N -1.524 118.498 119.914 0.179 0.000 3.074 706 V HA 0.905 5.025 4.120 -0.000 0.000 0.314 706 V C 0.933 177.193 176.094 0.277 0.000 1.117 706 V CA -0.783 61.636 62.300 0.197 0.000 1.014 706 V CB 1.670 33.608 31.823 0.193 0.000 1.057 706 V HN 1.583 nan 8.190 nan 0.000 0.438 707 V N 0.040 120.037 119.914 0.137 0.000 2.655 707 V HA 0.429 4.549 4.120 -0.000 0.000 0.300 707 V C 0.662 176.699 176.094 -0.094 0.000 1.044 707 V CA -0.476 61.856 62.300 0.052 0.000 1.095 707 V CB 0.273 32.087 31.823 -0.015 0.000 0.952 707 V HN 1.095 nan 8.190 nan 0.000 0.485 708 R N 6.200 126.532 120.500 -0.279 0.000 2.486 708 R HA 0.175 4.515 4.340 -0.000 0.000 0.303 708 R C -2.152 173.832 176.300 -0.526 0.000 0.958 708 R CA -0.908 54.687 56.100 -0.841 0.000 1.077 708 R CB 0.359 30.295 30.300 -0.607 0.000 0.921 708 R HN 0.776 nan 8.270 nan 0.000 0.406 709 P HA 0.107 nan 4.420 nan 0.000 0.281 709 P C -0.865 176.293 177.300 -0.238 0.000 1.252 709 P CA 0.009 62.940 63.100 -0.281 0.000 0.778 709 P CB 0.925 32.501 31.700 -0.206 0.000 0.895 710 L N 1.862 122.985 121.223 -0.166 0.000 2.331 710 L HA 0.544 4.884 4.340 -0.000 0.000 0.268 710 L C 1.299 178.122 176.870 -0.079 0.000 1.015 710 L CA -0.865 53.899 54.840 -0.125 0.000 0.807 710 L CB 1.421 43.409 42.059 -0.117 0.000 1.293 710 L HN 0.407 nan 8.230 nan 0.000 0.451 711 S N 0.122 115.788 115.700 -0.056 0.000 2.713 711 S HA 0.853 5.322 4.470 -0.000 0.000 0.277 711 S C -0.319 174.271 174.600 -0.017 0.000 1.168 711 S CA -0.631 57.548 58.200 -0.034 0.000 0.994 711 S CB 1.529 64.711 63.200 -0.029 0.000 1.054 711 S HN 0.608 nan 8.310 nan 0.000 0.555 712 L N 0.000 121.217 121.223 -0.010 0.000 2.949 712 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 712 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 712 L CB 0.000 42.064 42.059 0.008 0.000 0.961 712 L HN 0.000 nan 8.230 nan 0.000 0.502