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 2vgp_1_C DATA FIRST_RESID 798 DATA SEQUENCE IPAWASGNLL TQAIRQQYYK PIDVDRMYGT IDSPKLEELF 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 0.000 176.018 176.117 -0.165 0.000 1.063 798 I CA 0.000 61.225 61.300 -0.126 0.000 1.566 798 I CB 0.000 37.953 38.000 -0.079 0.000 1.214 799 P HA 0.242 nan 4.420 nan 0.000 0.268 799 P C 0.732 177.817 177.300 -0.358 0.000 1.204 799 P CA 0.435 63.378 63.100 -0.261 0.000 0.768 799 P CB 1.074 32.571 31.700 -0.338 0.000 0.842 800 A N 4.433 127.171 122.820 -0.137 0.000 1.917 800 A HA -0.170 4.150 4.320 0.000 0.000 0.219 800 A C 1.948 179.493 177.584 -0.064 0.000 1.182 800 A CA 1.611 53.607 52.037 -0.069 0.000 0.633 800 A CB -1.449 17.570 19.000 0.032 0.000 0.819 800 A HN 0.880 nan 8.150 nan 0.000 0.448 801 W N -1.077 120.227 121.300 0.008 0.000 2.421 801 W HA 0.113 4.773 4.660 0.000 0.000 0.270 801 W C 1.539 178.063 176.519 0.009 0.000 1.233 801 W CA 1.027 58.378 57.345 0.010 0.000 1.226 801 W CB -0.748 28.719 29.460 0.011 0.000 1.121 801 W HN 0.404 nan 8.180 nan 0.000 0.579 802 A N 0.765 123.090 122.820 -0.825 0.000 2.238 802 A HA 0.105 4.425 4.320 0.000 0.000 0.210 802 A C 1.221 178.600 177.584 -0.341 0.000 1.179 802 A CA 0.322 51.907 52.037 -0.755 0.000 0.827 802 A CB -0.602 17.652 19.000 -1.244 0.000 0.856 802 A HN 0.115 nan 8.150 nan 0.000 0.488 803 S N -0.127 115.428 115.700 -0.242 0.000 2.549 803 S HA 0.335 4.805 4.470 0.000 0.000 0.286 803 S C 1.726 176.280 174.600 -0.076 0.000 1.314 803 S CA 0.186 58.306 58.200 -0.134 0.000 1.062 803 S CB 0.749 63.894 63.200 -0.093 0.000 0.865 803 S HN 0.629 nan 8.310 nan 0.000 0.498 804 G N 4.836 113.599 108.800 -0.061 0.000 2.703 804 G HA2 -0.341 3.619 3.960 0.000 0.000 0.222 804 G HA3 -0.341 3.619 3.960 0.000 0.000 0.222 804 G C 1.339 176.232 174.900 -0.013 0.000 1.183 804 G CA 1.307 46.386 45.100 -0.034 0.000 0.775 804 G HN 0.776 nan 8.290 nan 0.000 0.615 805 N N 0.334 119.029 118.700 -0.008 0.000 2.244 805 N HA 0.006 4.747 4.740 0.000 0.000 0.183 805 N C 2.275 177.798 175.510 0.022 0.000 1.016 805 N CA 0.680 53.734 53.050 0.006 0.000 0.866 805 N CB -0.284 38.206 38.487 0.005 0.000 0.980 805 N HN 0.321 nan 8.380 nan 0.000 0.430 806 L N 0.102 121.340 121.223 0.024 0.000 2.109 806 L HA -0.039 4.301 4.340 0.000 0.000 0.207 806 L C 2.224 179.139 176.870 0.076 0.000 1.086 806 L CA 0.584 55.456 54.840 0.054 0.000 0.760 806 L CB -0.585 41.513 42.059 0.066 0.000 0.910 806 L HN 0.131 nan 8.230 nan 0.000 0.437 807 L N 0.251 121.511 121.223 0.061 0.000 2.012 807 L HA -0.189 4.151 4.340 0.000 0.000 0.210 807 L C 2.491 179.404 176.870 0.071 0.000 1.073 807 L CA 2.125 57.015 54.840 0.084 0.000 0.748 807 L CB -0.838 41.245 42.059 0.039 0.000 0.891 807 L HN 0.150 nan 8.230 nan 0.000 0.431 808 T N -0.575 114.005 114.554 0.044 0.000 2.665 808 T HA -0.257 4.093 4.350 0.000 0.000 0.268 808 T C 1.823 176.554 174.700 0.051 0.000 1.035 808 T CA 1.930 64.051 62.100 0.036 0.000 1.151 808 T CB -0.293 68.588 68.868 0.022 0.000 0.862 808 T HN 0.498 nan 8.240 nan 0.000 0.438 809 Q N 0.384 120.220 119.800 0.060 0.000 2.119 809 Q HA 0.044 4.384 4.340 0.000 0.000 0.201 809 Q C 2.809 178.861 176.000 0.087 0.000 0.972 809 Q CA 1.269 57.115 55.803 0.072 0.000 0.847 809 Q CB -0.308 28.469 28.738 0.064 0.000 0.903 809 Q HN 0.584 nan 8.270 nan 0.000 0.433 810 A N 1.211 124.086 122.820 0.092 0.000 1.898 810 A HA -0.157 4.163 4.320 0.000 0.000 0.216 810 A C 2.007 179.649 177.584 0.096 0.000 1.181 810 A CA 0.981 53.078 52.037 0.100 0.000 0.620 810 A CB -0.390 18.686 19.000 0.127 0.000 0.819 810 A HN 0.209 nan 8.150 nan 0.000 0.442 811 I N -0.221 120.402 120.570 0.089 0.000 2.226 811 I HA -0.197 3.973 4.170 0.000 0.000 0.245 811 I C 2.509 178.668 176.117 0.071 0.000 1.100 811 I CA 1.683 63.027 61.300 0.073 0.000 1.374 811 I CB -1.241 36.789 38.000 0.050 0.000 1.057 811 I HN 0.450 nan 8.210 nan 0.000 0.413 812 R N 0.744 121.288 120.500 0.073 0.000 2.080 812 R HA -0.202 4.138 4.340 0.000 0.000 0.236 812 R C 2.281 178.697 176.300 0.192 0.000 1.137 812 R CA 1.613 57.774 56.100 0.103 0.000 0.943 812 R CB -0.135 30.252 30.300 0.144 0.000 0.846 812 R HN 0.425 nan 8.270 nan 0.000 0.431 813 Q N -0.086 119.822 119.800 0.180 0.000 2.124 813 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 813 Q C 2.132 178.219 176.000 0.145 0.000 0.977 813 Q CA 1.737 57.650 55.803 0.183 0.000 0.850 813 Q CB -0.033 28.779 28.738 0.122 0.000 0.901 813 Q HN 0.510 nan 8.270 nan 0.000 0.429 814 Q N -0.416 119.450 119.800 0.110 0.000 2.167 814 Q HA -0.201 4.140 4.340 0.000 0.000 0.202 814 Q C 1.734 177.774 176.000 0.066 0.000 0.970 814 Q CA 1.080 56.931 55.803 0.080 0.000 0.855 814 Q CB -0.027 28.756 28.738 0.077 0.000 0.911 814 Q HN 0.406 nan 8.270 nan 0.000 0.438 815 Y N -0.638 119.613 120.300 -0.082 0.000 2.184 815 Y HA -0.218 4.332 4.550 0.000 0.000 0.290 815 Y C 1.226 177.003 175.900 -0.205 0.000 1.129 815 Y CA 1.710 59.691 58.100 -0.199 0.000 1.144 815 Y CB -0.183 38.061 38.460 -0.360 0.000 0.995 815 Y HN 0.153 nan 8.280 nan 0.000 0.513 816 Y N -0.001 120.343 120.300 0.074 0.000 2.395 816 Y HA 0.064 4.614 4.550 0.000 0.000 0.293 816 Y C 0.694 176.564 175.900 -0.050 0.000 1.123 816 Y CA 0.755 58.847 58.100 -0.014 0.000 1.227 816 Y CB 0.208 38.717 38.460 0.082 0.000 1.012 816 Y HN -0.120 nan 8.280 nan 0.000 0.552 817 K N 1.257 121.723 120.400 0.110 0.000 2.800 817 K HA 0.234 4.554 4.320 0.000 0.000 0.185 817 K C -2.800 173.806 176.600 0.011 0.000 1.082 817 K CA -1.681 54.637 56.287 0.052 0.000 0.978 817 K CB 0.728 33.266 32.500 0.064 0.000 1.364 817 K HN -0.024 nan 8.250 nan 0.000 0.592 818 P HA 0.123 nan 4.420 nan 0.000 0.274 818 P C 0.057 177.339 177.300 -0.030 0.000 1.231 818 P CA -0.516 62.564 63.100 -0.033 0.000 0.790 818 P CB 0.796 32.456 31.700 -0.067 0.000 0.951 819 I N -1.101 119.450 120.570 -0.031 0.000 2.918 819 I HA 0.360 4.530 4.170 0.000 0.000 0.316 819 I C -0.149 175.925 176.117 -0.072 0.000 1.001 819 I CA -0.479 60.786 61.300 -0.058 0.000 1.142 819 I CB 0.990 38.941 38.000 -0.082 0.000 1.356 819 I HN 0.158 nan 8.210 nan 0.000 0.524 820 D N 3.705 124.051 120.400 -0.091 0.000 2.416 820 D HA 0.101 4.741 4.640 0.000 0.000 0.240 820 D C 1.379 177.596 176.300 -0.138 0.000 1.250 820 D CA -0.133 53.813 54.000 -0.090 0.000 0.967 820 D CB 0.488 41.241 40.800 -0.079 0.000 1.059 820 D HN 0.494 nan 8.370 nan 0.000 0.512 821 V N 1.199 121.055 119.914 -0.097 0.000 2.626 821 V HA -0.135 3.985 4.120 0.000 0.000 0.252 821 V C 1.497 177.564 176.094 -0.045 0.000 1.067 821 V CA 1.099 63.346 62.300 -0.087 0.000 1.081 821 V CB -0.165 31.722 31.823 0.108 0.000 0.686 821 V HN 0.262 nan 8.190 nan 0.000 0.468 822 D N 0.755 121.137 120.400 -0.031 0.000 2.117 822 D HA -0.164 4.476 4.640 0.000 0.000 0.197 822 D C 2.313 178.591 176.300 -0.037 0.000 0.987 822 D CA 1.919 55.911 54.000 -0.014 0.000 0.829 822 D CB -0.015 40.777 40.800 -0.013 0.000 0.961 822 D HN 0.474 nan 8.370 nan 0.000 0.460 823 R N -0.583 119.871 120.500 -0.077 0.000 2.140 823 R HA 0.059 4.400 4.340 0.000 0.000 0.213 823 R C 2.132 178.354 176.300 -0.130 0.000 1.059 823 R CA 0.300 56.351 56.100 -0.082 0.000 1.000 823 R CB 0.164 30.419 30.300 -0.074 0.000 0.910 823 R HN -0.015 nan 8.270 nan 0.000 0.455 824 M N -1.064 118.382 119.600 -0.255 0.000 2.200 824 M HA -0.063 4.418 4.480 0.000 0.000 0.265 824 M C 1.133 177.211 176.300 -0.370 0.000 1.066 824 M CA 1.682 56.723 55.300 -0.431 0.000 1.127 824 M CB -0.466 31.663 32.600 -0.784 0.000 1.379 824 M HN 0.198 nan 8.290 nan 0.000 0.420 825 Y N -1.961 118.330 120.300 -0.015 0.000 2.638 825 Y HA 0.291 4.841 4.550 0.000 0.000 0.275 825 Y C 2.379 178.272 175.900 -0.012 0.000 1.122 825 Y CA 0.121 58.212 58.100 -0.014 0.000 1.266 825 Y CB -0.614 37.838 38.460 -0.014 0.000 1.317 825 Y HN 0.225 nan 8.280 nan 0.000 0.501 826 G N 0.272 109.142 108.800 0.118 0.000 2.443 826 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 826 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 826 G C 1.625 176.548 174.900 0.039 0.000 1.131 826 G CA 1.681 46.822 45.100 0.067 0.000 0.775 826 G HN 0.425 nan 8.290 nan 0.000 0.547 827 T N -1.140 113.428 114.554 0.023 0.000 3.081 827 T HA 0.275 4.626 4.350 0.000 0.000 0.255 827 T C 1.037 175.747 174.700 0.018 0.000 1.113 827 T CA -0.267 61.840 62.100 0.011 0.000 1.082 827 T CB -0.002 68.862 68.868 -0.006 0.000 0.939 827 T HN -0.032 nan 8.240 nan 0.000 0.506 828 I N 3.054 123.645 120.570 0.036 0.000 2.529 828 I HA 0.283 4.453 4.170 0.000 0.000 0.284 828 I C 0.570 176.703 176.117 0.027 0.000 1.082 828 I CA -0.981 60.340 61.300 0.036 0.000 1.406 828 I CB 0.262 38.300 38.000 0.064 0.000 1.405 828 I HN 0.203 nan 8.210 nan 0.000 0.548 829 D N 4.075 124.484 120.400 0.016 0.000 2.423 829 D HA 0.142 4.782 4.640 0.000 0.000 0.238 829 D C -0.508 175.795 176.300 0.005 0.000 1.142 829 D CA 0.547 54.552 54.000 0.008 0.000 0.884 829 D CB 0.789 41.592 40.800 0.003 0.000 1.199 829 D HN 0.485 nan 8.370 nan 0.000 0.438 830 S N 1.897 117.598 115.700 0.000 0.000 2.568 830 S HA 0.590 5.060 4.470 0.000 0.000 0.293 830 S C -2.402 172.189 174.600 -0.015 0.000 1.089 830 S CA -1.196 56.999 58.200 -0.008 0.000 0.945 830 S CB 1.791 64.988 63.200 -0.005 0.000 1.077 830 S HN 0.448 nan 8.310 nan 0.000 0.485 831 P HA 0.267 nan 4.420 nan 0.000 0.271 831 P C -0.981 176.300 177.300 -0.032 0.000 1.218 831 P CA -0.464 62.614 63.100 -0.036 0.000 0.780 831 P CB 0.331 31.995 31.700 -0.059 0.000 0.901 832 K N 1.398 121.783 120.400 -0.024 0.000 2.448 832 K HA 0.087 4.407 4.320 0.000 0.000 0.278 832 K C 1.510 178.097 176.600 -0.021 0.000 1.009 832 K CA 0.023 56.302 56.287 -0.013 0.000 0.995 832 K CB -0.186 32.312 32.500 -0.004 0.000 0.917 832 K HN 0.353 nan 8.250 nan 0.000 0.481 833 L N 2.082 123.308 121.223 0.005 0.000 2.127 833 L HA -0.251 4.089 4.340 0.000 0.000 0.211 833 L C 1.581 178.486 176.870 0.058 0.000 1.089 833 L CA 1.449 56.305 54.840 0.028 0.000 0.757 833 L CB -0.388 41.721 42.059 0.082 0.000 0.899 833 L HN 0.712 nan 8.230 nan 0.000 0.434 834 E N 0.400 120.634 120.200 0.058 0.000 2.118 834 E HA -0.236 4.115 4.350 0.000 0.000 0.195 834 E C 1.972 178.594 176.600 0.037 0.000 0.992 834 E CA 1.328 57.772 56.400 0.074 0.000 0.804 834 E CB -0.118 29.611 29.700 0.048 0.000 0.741 834 E HN 0.559 nan 8.360 nan 0.000 0.458 835 E N 0.559 120.748 120.200 -0.019 0.000 2.274 835 E HA -0.105 4.245 4.350 0.000 0.000 0.194 835 E C 1.994 178.518 176.600 -0.127 0.000 0.996 835 E CA 0.391 56.761 56.400 -0.050 0.000 0.840 835 E CB -0.011 29.659 29.700 -0.049 0.000 0.772 835 E HN 0.276 nan 8.360 nan 0.000 0.491 836 L N -0.141 120.930 121.223 -0.253 0.000 2.093 836 L HA -0.060 4.280 4.340 0.000 0.000 0.208 836 L C 0.628 177.075 176.870 -0.705 0.000 1.085 836 L CA 0.880 55.371 54.840 -0.581 0.000 0.755 836 L CB -0.098 41.402 42.059 -0.931 0.000 0.904 836 L HN 0.022 nan 8.230 nan 0.000 0.435 837 F N 0.000 119.950 119.950 -0.000 0.000 2.286 837 F HA 0.000 4.527 4.527 0.000 0.000 0.279 837 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 837 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 837 F HN 0.000 nan 8.300 nan 0.000 0.574