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 2siv_1_B DATA FIRST_RESID 628 DATA SEQUENCE WQEWERKVDF LEENITALLE EAQIQQEKNM YELQ 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 628 W HA 0.000 nan 4.660 nan 0.000 0.303 628 W C 0.000 176.652 176.519 0.222 0.000 1.175 628 W CA 0.000 57.412 57.345 0.111 0.000 1.226 628 W CB 0.000 29.449 29.460 -0.018 0.000 1.126 629 Q N 1.011 121.012 119.800 0.335 0.000 2.020 629 Q HA -0.137 4.209 4.340 0.010 0.000 0.198 629 Q C 1.793 177.912 176.000 0.198 0.000 0.974 629 Q CA 1.931 57.876 55.803 0.238 0.000 0.829 629 Q CB -0.215 28.615 28.738 0.153 0.000 0.894 629 Q HN 0.254 nan 8.270 nan 0.000 0.433 630 E N -0.260 120.032 120.200 0.153 0.000 2.152 630 E HA -0.137 4.219 4.350 0.010 0.000 0.192 630 E C 1.578 178.242 176.600 0.108 0.000 0.983 630 E CA 0.791 57.247 56.400 0.093 0.000 0.818 630 E CB -0.372 29.359 29.700 0.051 0.000 0.758 630 E HN 0.343 nan 8.360 nan 0.000 0.467 631 W N 1.752 123.031 121.300 -0.034 0.000 2.311 631 W HA -0.244 4.422 4.660 0.011 0.000 0.326 631 W C 2.133 178.661 176.519 0.015 0.000 1.239 631 W CA 2.543 59.842 57.345 -0.077 0.000 1.258 631 W CB -0.590 28.729 29.460 -0.234 0.000 1.165 631 W HN 0.163 nan 8.180 nan 0.000 0.466 632 E N -0.023 120.356 120.200 0.298 0.000 2.049 632 E HA -0.326 4.030 4.350 0.010 0.000 0.198 632 E C 2.353 178.894 176.600 -0.099 0.000 1.007 632 E CA 1.886 58.306 56.400 0.034 0.000 0.809 632 E CB -0.389 29.509 29.700 0.329 0.000 0.749 632 E HN 0.260 nan 8.360 nan 0.000 0.450 633 R N 0.133 120.635 120.500 0.002 0.000 2.117 633 R HA -0.185 4.161 4.340 0.010 0.000 0.243 633 R C 2.338 178.612 176.300 -0.043 0.000 1.143 633 R CA 1.879 57.975 56.100 -0.007 0.000 0.968 633 R CB -0.002 30.304 30.300 0.010 0.000 0.863 633 R HN 0.070 nan 8.270 nan 0.000 0.444 634 K N -0.403 119.926 120.400 -0.119 0.000 2.044 634 K HA -0.075 4.251 4.320 0.010 0.000 0.204 634 K C 1.986 178.498 176.600 -0.147 0.000 1.049 634 K CA 1.340 57.556 56.287 -0.117 0.000 0.945 634 K CB 0.010 32.414 32.500 -0.161 0.000 0.724 634 K HN 0.133 nan 8.250 nan 0.000 0.440 635 V N -0.738 118.949 119.914 -0.378 0.000 2.759 635 V HA -0.160 3.966 4.120 0.010 0.000 0.256 635 V C 1.173 177.150 176.094 -0.194 0.000 1.080 635 V CA 1.811 63.893 62.300 -0.364 0.000 1.101 635 V CB -0.326 31.095 31.823 -0.670 0.000 0.698 635 V HN 0.081 nan 8.190 nan 0.000 0.477 636 D N -0.088 120.231 120.400 -0.136 0.000 2.194 636 D HA -0.026 4.620 4.640 0.010 0.000 0.204 636 D C 1.647 177.941 176.300 -0.010 0.000 0.964 636 D CA 1.348 55.314 54.000 -0.057 0.000 0.846 636 D CB -0.167 40.621 40.800 -0.019 0.000 0.962 636 D HN 0.610 nan 8.370 nan 0.000 0.490 637 F N 0.733 120.623 119.950 -0.099 0.000 2.234 637 F HA 0.055 4.589 4.527 0.011 0.000 0.296 637 F C 1.860 177.617 175.800 -0.072 0.000 1.089 637 F CA 0.772 58.728 58.000 -0.073 0.000 1.343 637 F CB -0.087 38.872 39.000 -0.068 0.000 1.040 637 F HN -0.141 nan 8.300 nan 0.000 0.498 638 L N 0.272 121.461 121.223 -0.057 0.000 2.046 638 L HA -0.183 4.163 4.340 0.010 0.000 0.208 638 L C 2.487 179.239 176.870 -0.197 0.000 1.077 638 L CA 1.765 56.525 54.840 -0.135 0.000 0.747 638 L CB -0.833 41.201 42.059 -0.041 0.000 0.896 638 L HN 0.198 nan 8.230 nan 0.000 0.432 639 E N 0.875 120.983 120.200 -0.154 0.000 2.038 639 E HA -0.295 4.061 4.350 0.010 0.000 0.195 639 E C 1.952 178.455 176.600 -0.161 0.000 1.000 639 E CA 1.751 58.074 56.400 -0.129 0.000 0.803 639 E CB -0.087 29.557 29.700 -0.094 0.000 0.750 639 E HN 0.258 nan 8.360 nan 0.000 0.448 640 E N 0.538 120.614 120.200 -0.207 0.000 2.077 640 E HA -0.183 4.173 4.350 0.010 0.000 0.193 640 E C 1.854 178.288 176.600 -0.277 0.000 0.989 640 E CA 1.559 57.829 56.400 -0.217 0.000 0.800 640 E CB -0.566 29.003 29.700 -0.219 0.000 0.746 640 E HN 0.482 nan 8.360 nan 0.000 0.452 641 N N -0.532 117.903 118.700 -0.443 0.000 2.013 641 N HA -0.196 4.550 4.740 0.010 0.000 0.195 641 N C 1.960 177.342 175.510 -0.212 0.000 1.051 641 N CA 1.715 54.523 53.050 -0.402 0.000 0.851 641 N CB -0.208 37.965 38.487 -0.524 0.000 1.044 641 N HN 0.123 nan 8.380 nan 0.000 0.422 642 I N 0.680 121.145 120.570 -0.174 0.000 2.185 642 I HA -0.313 3.863 4.170 0.010 0.000 0.246 642 I C 2.249 178.311 176.117 -0.092 0.000 1.088 642 I CA 1.332 62.567 61.300 -0.108 0.000 1.347 642 I CB -0.487 37.461 38.000 -0.087 0.000 1.041 642 I HN 0.273 nan 8.210 nan 0.000 0.415 643 T N 0.330 114.825 114.554 -0.100 0.000 2.833 643 T HA -0.150 4.207 4.350 0.010 0.000 0.269 643 T C 1.955 176.611 174.700 -0.074 0.000 1.054 643 T CA 1.308 63.362 62.100 -0.077 0.000 1.135 643 T CB -0.251 68.572 68.868 -0.075 0.000 0.869 643 T HN 0.515 nan 8.240 nan 0.000 0.466 644 A N 1.175 123.939 122.820 -0.092 0.000 1.855 644 A HA 0.072 4.398 4.320 0.010 0.000 0.215 644 A C 2.258 179.805 177.584 -0.062 0.000 1.191 644 A CA 1.037 53.027 52.037 -0.078 0.000 0.613 644 A CB -0.781 18.161 19.000 -0.097 0.000 0.829 644 A HN 0.456 nan 8.150 nan 0.000 0.442 645 L N -0.529 120.655 121.223 -0.066 0.000 2.042 645 L HA -0.195 4.151 4.340 0.010 0.000 0.210 645 L C 2.589 179.433 176.870 -0.042 0.000 1.076 645 L CA 1.101 55.911 54.840 -0.049 0.000 0.749 645 L CB -0.558 41.471 42.059 -0.049 0.000 0.893 645 L HN 0.368 nan 8.230 nan 0.000 0.432 646 L N -0.585 120.610 121.223 -0.046 0.000 2.046 646 L HA -0.233 4.113 4.340 0.010 0.000 0.208 646 L C 2.536 179.384 176.870 -0.037 0.000 1.077 646 L CA 1.283 56.099 54.840 -0.039 0.000 0.747 646 L CB -0.364 41.671 42.059 -0.040 0.000 0.896 646 L HN 0.275 nan 8.230 nan 0.000 0.432 647 E N 0.009 120.185 120.200 -0.040 0.000 2.031 647 E HA -0.277 4.079 4.350 0.010 0.000 0.193 647 E C 2.061 178.641 176.600 -0.034 0.000 0.994 647 E CA 1.584 57.962 56.400 -0.037 0.000 0.800 647 E CB -0.001 29.676 29.700 -0.038 0.000 0.752 647 E HN 0.544 nan 8.360 nan 0.000 0.447 648 E N 0.419 120.599 120.200 -0.033 0.000 2.204 648 E HA -0.177 4.179 4.350 0.010 0.000 0.195 648 E C 1.922 178.505 176.600 -0.029 0.000 0.990 648 E CA 1.049 57.432 56.400 -0.029 0.000 0.821 648 E CB -0.105 29.579 29.700 -0.027 0.000 0.750 648 E HN 0.209 nan 8.360 nan 0.000 0.477 649 A N 1.080 123.882 122.820 -0.030 0.000 1.930 649 A HA -0.217 4.109 4.320 0.010 0.000 0.217 649 A C 2.225 179.790 177.584 -0.032 0.000 1.175 649 A CA 1.558 53.578 52.037 -0.028 0.000 0.627 649 A CB -0.530 18.453 19.000 -0.027 0.000 0.815 649 A HN 0.327 nan 8.150 nan 0.000 0.443 650 Q N 0.111 119.889 119.800 -0.036 0.000 2.170 650 Q HA -0.123 4.223 4.340 0.010 0.000 0.203 650 Q C 1.718 177.689 176.000 -0.049 0.000 0.976 650 Q CA 1.689 57.467 55.803 -0.042 0.000 0.858 650 Q CB -0.301 28.413 28.738 -0.041 0.000 0.907 650 Q HN 0.628 nan 8.270 nan 0.000 0.433 651 I N 0.045 120.590 120.570 -0.042 0.000 2.133 651 I HA -0.197 3.979 4.170 0.010 0.000 0.238 651 I C 2.225 178.317 176.117 -0.040 0.000 1.074 651 I CA 1.400 62.675 61.300 -0.042 0.000 1.342 651 I CB -1.327 36.654 38.000 -0.031 0.000 1.053 651 I HN 0.349 nan 8.210 nan 0.000 0.404 652 Q N 1.073 120.855 119.800 -0.031 0.000 2.364 652 Q HA -0.246 4.100 4.340 0.010 0.000 0.209 652 Q C 1.985 177.967 176.000 -0.029 0.000 0.977 652 Q CA 1.505 57.294 55.803 -0.024 0.000 0.885 652 Q CB -0.135 28.592 28.738 -0.018 0.000 0.941 652 Q HN 0.480 nan 8.270 nan 0.000 0.464 653 Q N -0.241 119.535 119.800 -0.040 0.000 2.089 653 Q HA -0.080 4.266 4.340 0.010 0.000 0.195 653 Q C 1.693 177.653 176.000 -0.066 0.000 0.963 653 Q CA 1.439 57.215 55.803 -0.044 0.000 0.834 653 Q CB -0.186 28.524 28.738 -0.046 0.000 0.906 653 Q HN 0.271 nan 8.270 nan 0.000 0.452 654 E N 0.550 120.692 120.200 -0.097 0.000 2.204 654 E HA -0.156 4.200 4.350 0.010 0.000 0.194 654 E C 1.597 178.110 176.600 -0.145 0.000 0.989 654 E CA 0.859 57.155 56.400 -0.173 0.000 0.824 654 E CB -0.023 29.553 29.700 -0.207 0.000 0.756 654 E HN 0.478 nan 8.360 nan 0.000 0.477 655 K N 0.377 120.737 120.400 -0.067 0.000 2.057 655 K HA -0.102 4.225 4.320 0.010 0.000 0.206 655 K C 1.499 178.107 176.600 0.013 0.000 1.050 655 K CA 1.303 57.582 56.287 -0.014 0.000 0.935 655 K CB 0.034 32.531 32.500 -0.005 0.000 0.715 655 K HN -0.058 nan 8.250 nan 0.000 0.439 656 N N 0.352 119.050 118.700 -0.003 0.000 2.396 656 N HA -0.083 4.663 4.740 0.010 0.000 0.180 656 N C 1.579 177.105 175.510 0.027 0.000 1.028 656 N CA 0.768 53.826 53.050 0.012 0.000 0.893 656 N CB -0.033 38.454 38.487 0.001 0.000 0.967 656 N HN 0.227 nan 8.380 nan 0.000 0.440 657 M N -0.348 119.256 119.600 0.008 0.000 2.081 657 M HA -0.053 4.433 4.480 0.010 0.000 0.261 657 M C 1.155 177.565 176.300 0.183 0.000 1.075 657 M CA 1.281 56.601 55.300 0.034 0.000 1.133 657 M CB -0.861 31.693 32.600 -0.077 0.000 1.330 657 M HN 0.072 nan 8.290 nan 0.000 0.414 658 Y N 0.314 120.613 120.300 -0.003 0.000 2.571 658 Y HA -0.070 4.479 4.550 -0.001 0.000 0.294 658 Y C 2.320 178.219 175.900 -0.002 0.000 1.141 658 Y CA 0.667 58.765 58.100 -0.002 0.000 1.308 658 Y CB -0.850 37.609 38.460 -0.002 0.000 1.002 658 Y HN 0.413 nan 8.280 nan 0.000 0.551 659 E N -0.047 120.243 120.200 0.150 0.000 2.051 659 E HA -0.114 4.243 4.350 0.010 0.000 0.189 659 E C 2.002 178.635 176.600 0.055 0.000 0.979 659 E CA 0.624 57.072 56.400 0.079 0.000 0.803 659 E CB -0.170 29.562 29.700 0.054 0.000 0.761 659 E HN 0.331 nan 8.360 nan 0.000 0.451 660 L N 0.820 122.077 121.223 0.056 0.000 2.263 660 L HA -0.179 4.167 4.340 0.010 0.000 0.216 660 L C 1.660 178.548 176.870 0.031 0.000 1.111 660 L CA 0.866 55.728 54.840 0.038 0.000 0.773 660 L CB -0.399 41.683 42.059 0.038 0.000 0.906 660 L HN 0.164 nan 8.230 nan 0.000 0.439 661 Q N 0.000 119.824 119.800 0.040 0.000 2.315 661 Q HA 0.000 4.346 4.340 0.010 0.000 0.214 661 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 661 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 661 Q HN 0.000 nan 8.270 nan 0.000 0.481