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_C DATA FIRST_RESID 798 DATA SEQUENCE IPAWASGNLL TQAIRQQYYK PIDVDRMYGT IDSPKLEELF N 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 0.000 176.022 176.117 -0.158 0.000 1.063 798 I CA 0.000 61.228 61.300 -0.120 0.000 1.566 798 I CB 0.000 37.955 38.000 -0.075 0.000 1.214 799 P HA 0.223 nan 4.420 nan 0.000 0.268 799 P C 0.542 177.649 177.300 -0.322 0.000 1.204 799 P CA 0.383 63.334 63.100 -0.248 0.000 0.768 799 P CB 0.820 32.301 31.700 -0.366 0.000 0.842 800 A N 4.137 126.884 122.820 -0.122 0.000 1.917 800 A HA -0.180 4.140 4.320 0.000 0.000 0.219 800 A C 1.906 179.459 177.584 -0.052 0.000 1.182 800 A CA 1.754 53.756 52.037 -0.059 0.000 0.633 800 A CB -1.523 17.496 19.000 0.033 0.000 0.819 800 A HN 0.896 nan 8.150 nan 0.000 0.448 801 W N -0.864 120.441 121.300 0.008 0.000 2.350 801 W HA 0.032 4.692 4.660 0.000 0.000 0.289 801 W C 1.615 178.140 176.519 0.010 0.000 1.215 801 W CA 1.187 58.538 57.345 0.011 0.000 1.236 801 W CB -0.823 28.645 29.460 0.012 0.000 1.130 801 W HN 0.409 nan 8.180 nan 0.000 0.541 802 A N 1.244 123.549 122.820 -0.859 0.000 2.238 802 A HA 0.094 4.414 4.320 0.000 0.000 0.210 802 A C 1.327 178.687 177.584 -0.374 0.000 1.179 802 A CA 0.536 52.058 52.037 -0.859 0.000 0.827 802 A CB -0.857 17.311 19.000 -1.386 0.000 0.856 802 A HN 0.227 nan 8.150 nan 0.000 0.488 803 S N -0.539 115.009 115.700 -0.253 0.000 2.564 803 S HA 0.403 4.873 4.470 0.000 0.000 0.278 803 S C 1.473 176.025 174.600 -0.080 0.000 1.333 803 S CA -0.044 58.071 58.200 -0.142 0.000 1.048 803 S CB 1.022 64.161 63.200 -0.101 0.000 0.900 803 S HN 0.744 nan 8.310 nan 0.000 0.505 804 G N 3.282 112.044 108.800 -0.063 0.000 2.808 804 G HA2 -0.405 3.556 3.960 0.000 0.000 0.225 804 G HA3 -0.405 3.556 3.960 0.000 0.000 0.225 804 G C 1.325 176.217 174.900 -0.013 0.000 1.210 804 G CA 1.482 46.561 45.100 -0.035 0.000 0.777 804 G HN 0.783 nan 8.290 nan 0.000 0.640 805 N N 0.337 119.032 118.700 -0.008 0.000 2.120 805 N HA -0.021 4.719 4.740 0.000 0.000 0.188 805 N C 2.252 177.776 175.510 0.023 0.000 1.024 805 N CA 0.779 53.833 53.050 0.007 0.000 0.852 805 N CB -0.413 38.077 38.487 0.005 0.000 1.003 805 N HN 0.253 nan 8.380 nan 0.000 0.424 806 L N 0.455 121.694 121.223 0.025 0.000 2.056 806 L HA -0.090 4.250 4.340 0.000 0.000 0.207 806 L C 2.298 179.216 176.870 0.080 0.000 1.078 806 L CA 0.838 55.711 54.840 0.055 0.000 0.749 806 L CB -0.815 41.283 42.059 0.064 0.000 0.901 806 L HN 0.167 nan 8.230 nan 0.000 0.433 807 L N 0.364 121.627 121.223 0.065 0.000 2.012 807 L HA -0.223 4.117 4.340 0.000 0.000 0.210 807 L C 2.760 179.677 176.870 0.080 0.000 1.073 807 L CA 2.547 57.442 54.840 0.092 0.000 0.748 807 L CB -0.789 41.298 42.059 0.045 0.000 0.891 807 L HN 0.445 nan 8.230 nan 0.000 0.431 808 T N -3.984 110.600 114.554 0.051 0.000 2.788 808 T HA -0.215 4.135 4.350 0.000 0.000 0.268 808 T C 1.863 176.600 174.700 0.061 0.000 1.044 808 T CA 1.303 63.429 62.100 0.044 0.000 1.139 808 T CB -0.429 68.455 68.868 0.027 0.000 0.867 808 T HN 0.372 nan 8.240 nan 0.000 0.454 809 Q N 1.037 120.876 119.800 0.066 0.000 2.123 809 Q HA 0.264 4.604 4.340 0.000 0.000 0.199 809 Q C 2.780 178.837 176.000 0.094 0.000 0.966 809 Q CA 1.585 57.434 55.803 0.076 0.000 0.845 809 Q CB -0.930 27.847 28.738 0.064 0.000 0.907 809 Q HN 0.736 nan 8.270 nan 0.000 0.439 810 A N 0.937 123.816 122.820 0.100 0.000 1.930 810 A HA -0.134 4.186 4.320 0.000 0.000 0.217 810 A C 2.003 179.654 177.584 0.111 0.000 1.175 810 A CA 0.996 53.098 52.037 0.109 0.000 0.627 810 A CB -0.388 18.693 19.000 0.135 0.000 0.815 810 A HN 0.233 nan 8.150 nan 0.000 0.443 811 I N -0.244 120.390 120.570 0.107 0.000 2.252 811 I HA -0.181 3.989 4.170 0.000 0.000 0.245 811 I C 2.488 178.673 176.117 0.113 0.000 1.102 811 I CA 1.670 63.028 61.300 0.097 0.000 1.385 811 I CB -1.246 36.794 38.000 0.067 0.000 1.064 811 I HN 0.455 nan 8.210 nan 0.000 0.414 812 R N 0.746 121.319 120.500 0.122 0.000 2.083 812 R HA -0.226 4.114 4.340 0.000 0.000 0.237 812 R C 2.339 178.817 176.300 0.296 0.000 1.137 812 R CA 1.774 57.992 56.100 0.196 0.000 0.951 812 R CB -0.258 30.159 30.300 0.195 0.000 0.851 812 R HN 0.377 nan 8.270 nan 0.000 0.434 813 Q N -0.011 119.918 119.800 0.215 0.000 2.124 813 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 813 Q C 2.131 178.231 176.000 0.167 0.000 0.977 813 Q CA 1.840 57.760 55.803 0.196 0.000 0.850 813 Q CB 0.059 28.871 28.738 0.123 0.000 0.901 813 Q HN 0.478 nan 8.270 nan 0.000 0.429 814 Q N -0.859 119.022 119.800 0.136 0.000 2.119 814 Q HA -0.218 4.122 4.340 0.000 0.000 0.201 814 Q C 1.715 177.770 176.000 0.092 0.000 0.972 814 Q CA 1.363 57.226 55.803 0.100 0.000 0.847 814 Q CB -0.126 28.668 28.738 0.094 0.000 0.903 814 Q HN 0.491 nan 8.270 nan 0.000 0.433 815 Y N -0.562 119.714 120.300 -0.041 0.000 2.200 815 Y HA -0.222 4.328 4.550 0.000 0.000 0.290 815 Y C 1.145 176.912 175.900 -0.223 0.000 1.137 815 Y CA 1.720 59.716 58.100 -0.174 0.000 1.163 815 Y CB -0.124 38.151 38.460 -0.308 0.000 0.988 815 Y HN 0.170 nan 8.280 nan 0.000 0.518 816 Y N -0.473 119.868 120.300 0.067 0.000 2.490 816 Y HA 0.111 4.661 4.550 0.000 0.000 0.285 816 Y C 0.556 176.429 175.900 -0.044 0.000 1.117 816 Y CA 0.500 58.589 58.100 -0.018 0.000 1.262 816 Y CB 0.320 38.827 38.460 0.077 0.000 1.043 816 Y HN -0.152 nan 8.280 nan 0.000 0.553 817 K N 0.455 120.923 120.400 0.113 0.000 2.877 817 K HA 0.267 4.587 4.320 0.000 0.000 0.176 817 K C -2.884 173.724 176.600 0.014 0.000 1.075 817 K CA -1.660 54.658 56.287 0.053 0.000 0.939 817 K CB 0.787 33.325 32.500 0.063 0.000 1.237 817 K HN -0.080 nan 8.250 nan 0.000 0.607 818 P HA 0.166 nan 4.420 nan 0.000 0.274 818 P C -0.047 177.236 177.300 -0.028 0.000 1.237 818 P CA -0.621 62.460 63.100 -0.031 0.000 0.793 818 P CB 0.577 32.234 31.700 -0.072 0.000 0.977 819 I N -2.234 118.320 120.570 -0.026 0.000 2.934 819 I HA 0.440 4.610 4.170 0.000 0.000 0.315 819 I C 0.245 176.320 176.117 -0.069 0.000 0.997 819 I CA -0.713 60.555 61.300 -0.054 0.000 1.184 819 I CB 0.635 38.590 38.000 -0.075 0.000 1.400 819 I HN 0.056 nan 8.210 nan 0.000 0.549 820 D N 2.979 123.324 120.400 -0.093 0.000 2.416 820 D HA 0.073 4.713 4.640 0.000 0.000 0.240 820 D C 1.199 177.413 176.300 -0.144 0.000 1.250 820 D CA -0.144 53.800 54.000 -0.093 0.000 0.967 820 D CB 1.051 41.801 40.800 -0.083 0.000 1.059 820 D HN 0.575 nan 8.370 nan 0.000 0.512 821 V N 1.427 121.282 119.914 -0.097 0.000 2.515 821 V HA -0.158 3.963 4.120 0.000 0.000 0.250 821 V C 1.460 177.522 176.094 -0.053 0.000 1.058 821 V CA 1.235 63.486 62.300 -0.083 0.000 1.064 821 V CB -0.208 31.685 31.823 0.117 0.000 0.675 821 V HN 0.269 nan 8.190 nan 0.000 0.461 822 D N 0.830 121.211 120.400 -0.031 0.000 2.117 822 D HA -0.183 4.457 4.640 0.000 0.000 0.197 822 D C 2.262 178.538 176.300 -0.041 0.000 0.987 822 D CA 2.088 56.080 54.000 -0.014 0.000 0.829 822 D CB -0.097 40.696 40.800 -0.011 0.000 0.961 822 D HN 0.549 nan 8.370 nan 0.000 0.460 823 R N -0.045 120.408 120.500 -0.079 0.000 2.062 823 R HA -0.019 4.322 4.340 0.000 0.000 0.229 823 R C 2.130 178.348 176.300 -0.137 0.000 1.128 823 R CA 0.892 56.938 56.100 -0.089 0.000 0.960 823 R CB 0.016 30.263 30.300 -0.088 0.000 0.855 823 R HN -0.039 nan 8.270 nan 0.000 0.432 824 M N -0.895 118.545 119.600 -0.268 0.000 2.288 824 M HA -0.012 4.468 4.480 0.000 0.000 0.266 824 M C 1.188 177.248 176.300 -0.399 0.000 1.072 824 M CA 1.585 56.620 55.300 -0.441 0.000 1.132 824 M CB -0.369 31.770 32.600 -0.769 0.000 1.386 824 M HN 0.247 nan 8.290 nan 0.000 0.432 825 Y N -1.794 118.497 120.300 -0.015 0.000 2.638 825 Y HA 0.307 4.857 4.550 0.000 0.000 0.275 825 Y C 2.386 178.280 175.900 -0.011 0.000 1.122 825 Y CA 0.098 58.189 58.100 -0.014 0.000 1.266 825 Y CB -0.534 37.917 38.460 -0.014 0.000 1.317 825 Y HN 0.215 nan 8.280 nan 0.000 0.501 826 G N 0.303 109.170 108.800 0.111 0.000 2.471 826 G HA2 -0.211 3.750 3.960 0.000 0.000 0.219 826 G HA3 -0.211 3.750 3.960 0.000 0.000 0.219 826 G C 1.621 176.543 174.900 0.036 0.000 1.125 826 G CA 1.656 46.794 45.100 0.065 0.000 0.775 826 G HN 0.424 nan 8.290 nan 0.000 0.548 827 T N -1.073 113.493 114.554 0.020 0.000 3.054 827 T HA 0.255 4.605 4.350 0.000 0.000 0.259 827 T C 1.117 175.827 174.700 0.017 0.000 1.092 827 T CA -0.224 61.881 62.100 0.009 0.000 1.121 827 T CB 0.035 68.898 68.868 -0.009 0.000 0.912 827 T HN -0.034 nan 8.240 nan 0.000 0.489 828 I N 3.116 123.707 120.570 0.034 0.000 2.634 828 I HA 0.261 4.432 4.170 0.000 0.000 0.284 828 I C 0.616 176.749 176.117 0.027 0.000 1.124 828 I CA -0.926 60.396 61.300 0.036 0.000 1.417 828 I CB 0.047 38.086 38.000 0.064 0.000 1.396 828 I HN 0.198 nan 8.210 nan 0.000 0.571 829 D N 3.840 124.250 120.400 0.017 0.000 2.419 829 D HA 0.149 4.789 4.640 0.000 0.000 0.236 829 D C -0.455 175.849 176.300 0.007 0.000 1.165 829 D CA 0.617 54.622 54.000 0.009 0.000 0.882 829 D CB 0.766 41.569 40.800 0.004 0.000 1.201 829 D HN 0.502 nan 8.370 nan 0.000 0.443 830 S N 1.259 116.960 115.700 0.001 0.000 2.568 830 S HA 0.595 5.066 4.470 0.000 0.000 0.293 830 S C -2.434 172.157 174.600 -0.015 0.000 1.089 830 S CA -1.180 57.016 58.200 -0.006 0.000 0.945 830 S CB 1.853 65.052 63.200 -0.003 0.000 1.077 830 S HN 0.419 nan 8.310 nan 0.000 0.485 831 P HA 0.219 nan 4.420 nan 0.000 0.271 831 P C -0.914 176.365 177.300 -0.034 0.000 1.218 831 P CA -0.505 62.572 63.100 -0.038 0.000 0.780 831 P CB 0.376 32.038 31.700 -0.063 0.000 0.901 832 K N 2.169 122.554 120.400 -0.026 0.000 2.436 832 K HA 0.078 4.398 4.320 0.000 0.000 0.275 832 K C 1.584 178.171 176.600 -0.022 0.000 0.999 832 K CA -0.095 56.185 56.287 -0.012 0.000 0.980 832 K CB 0.249 32.748 32.500 -0.003 0.000 0.919 832 K HN 0.465 nan 8.250 nan 0.000 0.484 833 L N 1.883 123.113 121.223 0.013 0.000 2.187 833 L HA -0.223 4.117 4.340 0.000 0.000 0.213 833 L C 1.959 178.877 176.870 0.080 0.000 1.100 833 L CA 1.394 56.262 54.840 0.047 0.000 0.765 833 L CB -0.346 41.789 42.059 0.128 0.000 0.904 833 L HN 0.650 nan 8.230 nan 0.000 0.437 834 E N 0.369 120.613 120.200 0.073 0.000 2.077 834 E HA -0.241 4.109 4.350 0.000 0.000 0.193 834 E C 1.999 178.615 176.600 0.027 0.000 0.989 834 E CA 1.270 57.723 56.400 0.088 0.000 0.800 834 E CB -0.140 29.593 29.700 0.055 0.000 0.746 834 E HN 0.536 nan 8.360 nan 0.000 0.452 835 E N 0.810 120.988 120.200 -0.037 0.000 2.118 835 E HA -0.183 4.167 4.350 0.000 0.000 0.195 835 E C 2.142 178.640 176.600 -0.171 0.000 0.992 835 E CA 0.791 57.146 56.400 -0.076 0.000 0.804 835 E CB -0.147 29.509 29.700 -0.074 0.000 0.741 835 E HN 0.285 nan 8.360 nan 0.000 0.458 836 L N -0.472 120.542 121.223 -0.350 0.000 2.131 836 L HA -0.147 4.193 4.340 0.000 0.000 0.210 836 L C 1.479 177.840 176.870 -0.848 0.000 1.092 836 L CA 1.151 55.559 54.840 -0.722 0.000 0.759 836 L CB -0.235 41.131 42.059 -1.154 0.000 0.903 836 L HN 0.130 nan 8.230 nan 0.000 0.435 837 F N -2.180 117.770 119.950 0.000 0.000 1.939 837 F HA 0.426 4.953 4.527 0.000 0.000 0.225 837 F C 0.847 176.647 175.800 0.001 0.000 1.213 837 F CA 0.100 58.100 58.000 0.000 0.000 1.303 837 F CB -0.474 38.526 39.000 0.000 0.000 1.808 837 F HN -0.098 nan 8.300 nan 0.000 0.329 838 N N 0.000 118.861 118.700 0.268 0.000 0.000 838 N HA 0.000 4.740 4.740 0.000 0.000 0.000 838 N CA 0.000 nan 53.050 nan 0.000 0.000 838 N CB 0.000 nan 38.487 nan 0.000 0.000 838 N HN 0.000 nan 8.380 nan 0.000 0.000