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 2vrx_1_D DATA FIRST_RESID 798 DATA SEQUENCE IPAWASGNLL TQAIRQQYYK PIDVDRMYGT IDSPKLEELF NKS 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 798 I HA 0.000 nan 4.170 nan 0.000 0.288 798 I C 0.000 175.995 176.117 -0.203 0.000 1.063 798 I CA 0.000 61.199 61.300 -0.168 0.000 1.566 798 I CB 0.000 37.898 38.000 -0.170 0.000 1.214 799 P HA 0.229 nan 4.420 nan 0.000 0.268 799 P C 0.905 178.000 177.300 -0.341 0.000 1.208 799 P CA -0.206 62.748 63.100 -0.243 0.000 0.777 799 P CB 0.861 32.426 31.700 -0.225 0.000 0.875 800 A N 2.410 125.151 122.820 -0.132 0.000 1.908 800 A HA -0.159 4.163 4.320 0.004 0.000 0.218 800 A C 1.895 179.442 177.584 -0.062 0.000 1.181 800 A CA 1.653 53.649 52.037 -0.068 0.000 0.627 800 A CB -1.423 17.595 19.000 0.030 0.000 0.818 800 A HN 0.892 nan 8.150 nan 0.000 0.445 801 W N -0.957 120.347 121.300 0.007 0.000 2.421 801 W HA 0.125 4.786 4.660 0.002 0.000 0.270 801 W C 1.322 177.846 176.519 0.009 0.000 1.233 801 W CA 0.893 58.243 57.345 0.010 0.000 1.226 801 W CB -0.651 28.816 29.460 0.011 0.000 1.121 801 W HN 0.411 nan 8.180 nan 0.000 0.579 802 A N 1.075 123.427 122.820 -0.782 0.000 2.379 802 A HA 0.329 4.651 4.320 0.004 0.000 0.236 802 A C 0.546 177.919 177.584 -0.353 0.000 1.272 802 A CA 0.553 52.085 52.037 -0.843 0.000 0.886 802 A CB -0.681 17.444 19.000 -1.459 0.000 0.962 802 A HN 0.227 nan 8.150 nan 0.000 0.504 803 S N -3.271 112.309 115.700 -0.199 0.000 2.570 803 S HA 0.711 5.183 4.470 0.004 0.000 0.270 803 S C 0.474 175.044 174.600 -0.050 0.000 1.149 803 S CA 0.130 58.262 58.200 -0.114 0.000 0.837 803 S CB 0.949 64.073 63.200 -0.126 0.000 1.124 803 S HN 1.974 nan 8.310 nan 0.000 0.465 804 G N 2.769 111.549 108.800 -0.033 0.000 2.583 804 G HA2 -0.395 3.567 3.960 0.004 0.000 0.292 804 G HA3 -0.395 3.567 3.960 0.004 0.000 0.292 804 G C 0.709 175.612 174.900 0.005 0.000 1.203 804 G CA 0.607 45.699 45.100 -0.014 0.000 0.987 804 G HN 1.007 nan 8.290 nan 0.000 0.554 805 N N -0.244 118.463 118.700 0.012 0.000 2.270 805 N HA -0.031 4.711 4.740 0.004 0.000 0.181 805 N C 2.396 177.931 175.510 0.041 0.000 1.016 805 N CA 1.221 54.286 53.050 0.024 0.000 0.870 805 N CB -0.186 38.313 38.487 0.021 0.000 0.979 805 N HN 0.384 nan 8.380 nan 0.000 0.431 806 L N 1.163 122.415 121.223 0.048 0.000 2.056 806 L HA -0.129 4.213 4.340 0.004 0.000 0.207 806 L C 2.456 179.393 176.870 0.111 0.000 1.078 806 L CA 0.928 55.817 54.840 0.081 0.000 0.749 806 L CB -1.461 40.654 42.059 0.094 0.000 0.901 806 L HN 0.263 nan 8.230 nan 0.000 0.433 807 L N -0.244 121.036 121.223 0.095 0.000 2.005 807 L HA -0.166 4.177 4.340 0.004 0.000 0.207 807 L C 2.472 179.399 176.870 0.094 0.000 1.072 807 L CA 2.076 56.987 54.840 0.117 0.000 0.744 807 L CB -0.991 41.104 42.059 0.060 0.000 0.895 807 L HN 0.224 nan 8.230 nan 0.000 0.433 808 T N -0.636 113.955 114.554 0.061 0.000 2.635 808 T HA -0.292 4.061 4.350 0.004 0.000 0.267 808 T C 1.827 176.568 174.700 0.068 0.000 1.040 808 T CA 1.913 64.044 62.100 0.051 0.000 1.156 808 T CB -0.406 68.482 68.868 0.034 0.000 0.863 808 T HN 0.450 nan 8.240 nan 0.000 0.430 809 Q N 0.515 120.357 119.800 0.070 0.000 2.062 809 Q HA -0.189 4.153 4.340 0.004 0.000 0.209 809 Q C 2.785 178.841 176.000 0.093 0.000 0.996 809 Q CA 1.774 57.623 55.803 0.077 0.000 0.859 809 Q CB -0.425 28.354 28.738 0.069 0.000 0.920 809 Q HN 0.620 nan 8.270 nan 0.000 0.415 810 A N 0.725 123.605 122.820 0.100 0.000 1.902 810 A HA -0.180 4.142 4.320 0.004 0.000 0.217 810 A C 1.957 179.604 177.584 0.104 0.000 1.181 810 A CA 1.167 53.265 52.037 0.103 0.000 0.623 810 A CB -0.499 18.576 19.000 0.125 0.000 0.818 810 A HN 0.279 nan 8.150 nan 0.000 0.443 811 I N -0.051 120.581 120.570 0.104 0.000 2.208 811 I HA -0.213 3.959 4.170 0.004 0.000 0.245 811 I C 2.529 178.710 176.117 0.107 0.000 1.097 811 I CA 1.781 63.136 61.300 0.092 0.000 1.363 811 I CB -1.199 36.841 38.000 0.067 0.000 1.051 811 I HN 0.468 nan 8.210 nan 0.000 0.413 812 R N 0.695 121.268 120.500 0.121 0.000 2.081 812 R HA -0.188 4.154 4.340 0.004 0.000 0.235 812 R C 2.211 178.685 176.300 0.289 0.000 1.131 812 R CA 1.443 57.664 56.100 0.201 0.000 0.960 812 R CB -0.154 30.268 30.300 0.204 0.000 0.856 812 R HN 0.431 nan 8.270 nan 0.000 0.436 813 Q N 0.037 119.958 119.800 0.202 0.000 2.135 813 Q HA -0.238 4.104 4.340 0.004 0.000 0.204 813 Q C 2.154 178.247 176.000 0.155 0.000 0.981 813 Q CA 1.831 57.742 55.803 0.179 0.000 0.856 813 Q CB 0.003 28.808 28.738 0.112 0.000 0.902 813 Q HN 0.488 nan 8.270 nan 0.000 0.425 814 Q N -0.684 119.192 119.800 0.127 0.000 2.119 814 Q HA -0.195 4.147 4.340 0.004 0.000 0.201 814 Q C 1.723 177.769 176.000 0.077 0.000 0.972 814 Q CA 1.123 56.981 55.803 0.091 0.000 0.847 814 Q CB -0.028 28.760 28.738 0.084 0.000 0.903 814 Q HN 0.409 nan 8.270 nan 0.000 0.433 815 Y N -0.653 119.610 120.300 -0.062 0.000 2.163 815 Y HA -0.256 4.295 4.550 0.003 0.000 0.288 815 Y C 1.209 176.949 175.900 -0.267 0.000 1.136 815 Y CA 1.793 59.764 58.100 -0.214 0.000 1.147 815 Y CB -0.142 38.098 38.460 -0.368 0.000 0.987 815 Y HN 0.162 nan 8.280 nan 0.000 0.509 816 Y N -0.312 120.035 120.300 0.079 0.000 2.490 816 Y HA 0.143 4.696 4.550 0.005 0.000 0.285 816 Y C 0.670 176.550 175.900 -0.034 0.000 1.117 816 Y CA 0.587 58.684 58.100 -0.005 0.000 1.262 816 Y CB 0.249 38.762 38.460 0.088 0.000 1.043 816 Y HN -0.156 nan 8.280 nan 0.000 0.553 817 K N 1.777 122.242 120.400 0.108 0.000 2.682 817 K HA 0.235 4.557 4.320 0.004 0.000 0.189 817 K C -2.824 173.781 176.600 0.009 0.000 1.062 817 K CA -1.775 54.543 56.287 0.051 0.000 0.997 817 K CB 0.734 33.271 32.500 0.062 0.000 1.405 817 K HN -0.063 nan 8.250 nan 0.000 0.588 818 P HA 0.063 nan 4.420 nan 0.000 0.271 818 P C 0.086 177.373 177.300 -0.022 0.000 1.216 818 P CA -0.252 62.826 63.100 -0.036 0.000 0.771 818 P CB 0.558 32.213 31.700 -0.075 0.000 0.864 819 I N -1.055 119.507 120.570 -0.013 0.000 2.970 819 I HA 0.365 4.537 4.170 0.004 0.000 0.310 819 I C 0.349 176.444 176.117 -0.037 0.000 1.010 819 I CA -0.607 60.676 61.300 -0.029 0.000 1.228 819 I CB 0.446 38.422 38.000 -0.040 0.000 1.433 819 I HN 0.055 nan 8.210 nan 0.000 0.573 820 D N 2.862 123.226 120.400 -0.060 0.000 2.508 820 D HA 0.097 4.739 4.640 0.004 0.000 0.224 820 D C 1.221 177.471 176.300 -0.084 0.000 1.171 820 D CA -0.214 53.750 54.000 -0.060 0.000 1.006 820 D CB 0.536 41.298 40.800 -0.062 0.000 1.073 820 D HN 0.531 nan 8.370 nan 0.000 0.513 821 V N 0.637 120.533 119.914 -0.031 0.000 2.594 821 V HA -0.154 3.968 4.120 0.004 0.000 0.253 821 V C 1.491 177.604 176.094 0.031 0.000 1.069 821 V CA 1.206 63.523 62.300 0.030 0.000 1.082 821 V CB -0.239 31.689 31.823 0.175 0.000 0.680 821 V HN 0.228 nan 8.190 nan 0.000 0.469 822 D N 0.570 120.975 120.400 0.008 0.000 2.178 822 D HA -0.146 4.496 4.640 0.004 0.000 0.202 822 D C 2.264 178.555 176.300 -0.015 0.000 0.974 822 D CA 1.804 55.809 54.000 0.008 0.000 0.841 822 D CB -0.040 40.760 40.800 0.001 0.000 0.953 822 D HN 0.549 nan 8.370 nan 0.000 0.478 823 R N -0.428 120.042 120.500 -0.051 0.000 2.105 823 R HA 0.061 4.403 4.340 0.004 0.000 0.214 823 R C 2.123 178.349 176.300 -0.124 0.000 1.091 823 R CA 0.215 56.273 56.100 -0.069 0.000 1.007 823 R CB -0.052 30.207 30.300 -0.069 0.000 0.912 823 R HN -0.071 nan 8.270 nan 0.000 0.450 824 M N -0.573 118.889 119.600 -0.231 0.000 2.159 824 M HA -0.103 4.379 4.480 0.004 0.000 0.263 824 M C 0.692 176.672 176.300 -0.533 0.000 1.063 824 M CA 1.960 56.982 55.300 -0.463 0.000 1.110 824 M CB 0.076 32.240 32.600 -0.726 0.000 1.374 824 M HN 0.241 nan 8.290 nan 0.000 0.411 825 Y N -3.553 116.738 120.300 -0.015 0.000 2.701 825 Y HA 0.360 4.915 4.550 0.008 0.000 0.275 825 Y C 2.159 178.052 175.900 -0.011 0.000 1.133 825 Y CA 0.011 58.102 58.100 -0.014 0.000 1.241 825 Y CB -0.783 37.669 38.460 -0.014 0.000 1.389 825 Y HN 0.136 nan 8.280 nan 0.000 0.486 826 G N -0.638 108.239 108.800 0.127 0.000 2.448 826 G HA2 -0.212 3.750 3.960 0.004 0.000 0.219 826 G HA3 -0.212 3.750 3.960 0.004 0.000 0.219 826 G C 1.627 176.551 174.900 0.040 0.000 1.127 826 G CA 1.825 46.968 45.100 0.073 0.000 0.766 826 G HN 0.293 nan 8.290 nan 0.000 0.552 827 T N 0.586 115.154 114.554 0.022 0.000 3.067 827 T HA 0.214 4.566 4.350 0.004 0.000 0.257 827 T C 0.977 175.686 174.700 0.014 0.000 1.105 827 T CA -0.443 61.662 62.100 0.008 0.000 1.104 827 T CB -0.207 68.655 68.868 -0.010 0.000 0.925 827 T HN -0.048 nan 8.240 nan 0.000 0.498 828 I N 2.997 123.584 120.570 0.029 0.000 2.648 828 I HA 0.147 4.319 4.170 0.004 0.000 0.284 828 I C 0.408 176.543 176.117 0.030 0.000 1.153 828 I CA -0.693 60.627 61.300 0.033 0.000 1.426 828 I CB 0.093 38.130 38.000 0.063 0.000 1.381 828 I HN 0.126 nan 8.210 nan 0.000 0.571 829 D N 4.392 124.804 120.400 0.020 0.000 2.472 829 D HA 0.090 4.732 4.640 0.004 0.000 0.237 829 D C -0.032 176.277 176.300 0.015 0.000 1.141 829 D CA 0.500 54.509 54.000 0.015 0.000 0.875 829 D CB 0.681 41.486 40.800 0.010 0.000 1.192 829 D HN 0.400 nan 8.370 nan 0.000 0.450 830 S N 1.721 117.428 115.700 0.011 0.000 2.537 830 S HA 0.494 4.966 4.470 0.004 0.000 0.301 830 S C -2.253 172.348 174.600 0.003 0.000 1.092 830 S CA -1.205 56.999 58.200 0.007 0.000 1.048 830 S CB 1.723 64.928 63.200 0.008 0.000 1.053 830 S HN 0.323 nan 8.310 nan 0.000 0.501 831 P HA 0.152 nan 4.420 nan 0.000 0.267 831 P C -0.794 176.507 177.300 0.002 0.000 1.205 831 P CA -0.261 62.836 63.100 -0.005 0.000 0.765 831 P CB 0.286 31.975 31.700 -0.018 0.000 0.828 832 K N 2.219 122.624 120.400 0.008 0.000 2.489 832 K HA 0.025 4.347 4.320 0.004 0.000 0.278 832 K C 1.610 178.225 176.600 0.025 0.000 1.000 832 K CA -0.243 56.053 56.287 0.016 0.000 1.012 832 K CB 0.328 32.839 32.500 0.018 0.000 0.903 832 K HN 0.424 nan 8.250 nan 0.000 0.485 833 L N 2.541 123.783 121.223 0.032 0.000 2.127 833 L HA -0.250 4.092 4.340 0.004 0.000 0.211 833 L C 2.410 179.330 176.870 0.083 0.000 1.089 833 L CA 1.650 56.521 54.840 0.051 0.000 0.757 833 L CB -0.514 41.575 42.059 0.051 0.000 0.899 833 L HN 0.762 nan 8.230 nan 0.000 0.434 834 E N 0.986 121.226 120.200 0.067 0.000 2.274 834 E HA -0.240 4.112 4.350 0.004 0.000 0.194 834 E C 1.627 178.281 176.600 0.091 0.000 0.996 834 E CA 1.162 57.609 56.400 0.079 0.000 0.840 834 E CB -0.176 29.553 29.700 0.049 0.000 0.772 834 E HN 0.695 nan 8.360 nan 0.000 0.491 835 E N 1.223 121.462 120.200 0.066 0.000 2.474 835 E HA 0.012 4.364 4.350 0.004 0.000 0.195 835 E C 1.881 178.503 176.600 0.037 0.000 1.039 835 E CA -0.180 56.252 56.400 0.052 0.000 0.881 835 E CB -0.080 29.637 29.700 0.028 0.000 0.970 835 E HN 0.325 nan 8.360 nan 0.000 0.486 836 L N -0.075 121.170 121.223 0.037 0.000 2.083 836 L HA -0.089 4.253 4.340 0.004 0.000 0.209 836 L C 1.300 178.036 176.870 -0.223 0.000 1.083 836 L CA 1.241 56.025 54.840 -0.093 0.000 0.752 836 L CB -0.248 41.739 42.059 -0.120 0.000 0.899 836 L HN 0.173 nan 8.230 nan 0.000 0.433 837 F N -0.641 119.310 119.950 0.001 0.000 2.645 837 F HA 0.108 4.634 4.527 -0.003 0.000 0.300 837 F C 0.718 176.519 175.800 0.001 0.000 1.115 837 F CA -0.443 57.557 58.000 0.001 0.000 1.355 837 F CB -0.296 38.705 39.000 0.001 0.000 1.026 837 F HN 0.091 nan 8.300 nan 0.000 0.536 838 N N -0.522 118.239 118.700 0.101 0.000 2.879 838 N HA 0.287 5.029 4.740 0.004 0.000 0.329 838 N C -0.366 175.159 175.510 0.025 0.000 1.337 838 N CA -0.903 52.186 53.050 0.065 0.000 0.844 838 N CB 0.506 39.027 38.487 0.057 0.000 1.236 838 N HN -0.134 nan 8.380 nan 0.000 0.601 839 K N 0.174 120.586 120.400 0.020 0.000 2.440 839 K HA 0.178 4.500 4.320 0.004 0.000 0.270 839 K C -0.009 176.590 176.600 -0.002 0.000 0.980 839 K CA 0.118 56.410 56.287 0.008 0.000 0.953 839 K CB 0.232 32.738 32.500 0.010 0.000 0.925 839 K HN 0.686 nan 8.250 nan 0.000 0.497 840 S N 0.000 115.695 115.700 -0.008 0.000 2.498 840 S HA 0.000 4.472 4.470 0.004 0.000 0.327 840 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 840 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 840 S HN 0.000 nan 8.310 nan 0.000 0.517