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_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 0.000 176.005 176.117 -0.187 0.000 1.063 798 I CA 0.000 61.207 61.300 -0.155 0.000 1.566 798 I CB 0.000 37.906 38.000 -0.156 0.000 1.214 799 P HA 0.380 nan 4.420 nan 0.000 0.269 799 P C 0.876 177.989 177.300 -0.312 0.000 1.217 799 P CA -0.345 62.606 63.100 -0.249 0.000 0.783 799 P CB 0.769 32.283 31.700 -0.309 0.000 0.898 800 A N 1.887 124.634 122.820 -0.121 0.000 1.902 800 A HA -0.143 4.179 4.320 0.004 0.000 0.217 800 A C 1.890 179.445 177.584 -0.048 0.000 1.181 800 A CA 1.537 53.541 52.037 -0.056 0.000 0.623 800 A CB -1.393 17.628 19.000 0.035 0.000 0.818 800 A HN 0.889 nan 8.150 nan 0.000 0.443 801 W N -0.920 120.384 121.300 0.008 0.000 2.421 801 W HA 0.144 4.805 4.660 0.002 0.000 0.270 801 W C 1.275 177.799 176.519 0.009 0.000 1.233 801 W CA 0.889 58.240 57.345 0.010 0.000 1.226 801 W CB -0.572 28.895 29.460 0.011 0.000 1.121 801 W HN 0.404 nan 8.180 nan 0.000 0.579 802 A N 1.053 123.427 122.820 -0.744 0.000 2.379 802 A HA 0.322 4.644 4.320 0.004 0.000 0.236 802 A C 0.551 177.934 177.584 -0.335 0.000 1.272 802 A CA 0.531 52.101 52.037 -0.779 0.000 0.886 802 A CB -0.658 17.515 19.000 -1.377 0.000 0.962 802 A HN 0.214 nan 8.150 nan 0.000 0.504 803 S N -2.813 112.771 115.700 -0.194 0.000 2.556 803 S HA 0.698 5.170 4.470 0.004 0.000 0.271 803 S C 0.448 175.018 174.600 -0.049 0.000 1.135 803 S CA 0.267 58.399 58.200 -0.113 0.000 0.858 803 S CB 1.067 64.192 63.200 -0.124 0.000 1.114 803 S HN 2.008 nan 8.310 nan 0.000 0.468 804 G N 3.117 111.897 108.800 -0.032 0.000 2.550 804 G HA2 -0.394 3.568 3.960 0.004 0.000 0.277 804 G HA3 -0.394 3.568 3.960 0.004 0.000 0.277 804 G C 0.718 175.621 174.900 0.006 0.000 1.190 804 G CA 0.590 45.683 45.100 -0.013 0.000 0.971 804 G HN 1.043 nan 8.290 nan 0.000 0.559 805 N N -0.404 118.304 118.700 0.013 0.000 2.216 805 N HA -0.060 4.683 4.740 0.004 0.000 0.183 805 N C 2.428 177.963 175.510 0.042 0.000 1.017 805 N CA 1.307 54.372 53.050 0.024 0.000 0.861 805 N CB -0.197 38.303 38.487 0.021 0.000 0.986 805 N HN 0.385 nan 8.380 nan 0.000 0.428 806 L N 1.199 122.451 121.223 0.049 0.000 2.083 806 L HA -0.132 4.211 4.340 0.004 0.000 0.209 806 L C 2.401 179.336 176.870 0.108 0.000 1.083 806 L CA 0.947 55.836 54.840 0.080 0.000 0.752 806 L CB -1.604 40.513 42.059 0.096 0.000 0.899 806 L HN 0.306 nan 8.230 nan 0.000 0.433 807 L N -0.249 121.030 121.223 0.092 0.000 2.005 807 L HA -0.142 4.201 4.340 0.004 0.000 0.207 807 L C 2.478 179.401 176.870 0.089 0.000 1.072 807 L CA 1.968 56.875 54.840 0.112 0.000 0.744 807 L CB -0.979 41.117 42.059 0.062 0.000 0.895 807 L HN 0.208 nan 8.230 nan 0.000 0.433 808 T N -0.573 114.016 114.554 0.059 0.000 2.624 808 T HA -0.348 4.005 4.350 0.004 0.000 0.268 808 T C 1.745 176.485 174.700 0.067 0.000 1.041 808 T CA 2.028 64.159 62.100 0.051 0.000 1.159 808 T CB -0.372 68.516 68.868 0.035 0.000 0.863 808 T HN 0.524 nan 8.240 nan 0.000 0.434 809 Q N 0.781 120.623 119.800 0.070 0.000 2.061 809 Q HA -0.139 4.204 4.340 0.004 0.000 0.204 809 Q C 2.486 178.541 176.000 0.092 0.000 0.984 809 Q CA 1.665 57.514 55.803 0.078 0.000 0.846 809 Q CB -0.374 28.404 28.738 0.067 0.000 0.902 809 Q HN 0.561 nan 8.270 nan 0.000 0.421 810 A N 0.683 123.562 122.820 0.098 0.000 1.933 810 A HA -0.157 4.166 4.320 0.004 0.000 0.218 810 A C 1.963 179.608 177.584 0.100 0.000 1.175 810 A CA 1.279 53.376 52.037 0.100 0.000 0.628 810 A CB -0.525 18.548 19.000 0.120 0.000 0.814 810 A HN 0.476 nan 8.150 nan 0.000 0.444 811 I N -0.246 120.384 120.570 0.100 0.000 2.202 811 I HA -0.180 3.992 4.170 0.004 0.000 0.242 811 I C 2.515 178.692 176.117 0.102 0.000 1.091 811 I CA 1.708 63.061 61.300 0.089 0.000 1.368 811 I CB -1.288 36.752 38.000 0.066 0.000 1.058 811 I HN 0.464 nan 8.210 nan 0.000 0.410 812 R N 0.941 121.510 120.500 0.114 0.000 2.083 812 R HA -0.218 4.125 4.340 0.004 0.000 0.237 812 R C 2.239 178.705 176.300 0.277 0.000 1.137 812 R CA 1.709 57.922 56.100 0.188 0.000 0.951 812 R CB -0.161 30.259 30.300 0.200 0.000 0.851 812 R HN 0.432 nan 8.270 nan 0.000 0.434 813 Q N -0.164 119.757 119.800 0.201 0.000 2.170 813 Q HA -0.219 4.124 4.340 0.004 0.000 0.203 813 Q C 2.177 178.269 176.000 0.154 0.000 0.976 813 Q CA 1.723 57.635 55.803 0.182 0.000 0.858 813 Q CB 0.005 28.812 28.738 0.116 0.000 0.907 813 Q HN 0.503 nan 8.270 nan 0.000 0.433 814 Q N -0.730 119.144 119.800 0.123 0.000 2.123 814 Q HA -0.181 4.161 4.340 0.004 0.000 0.199 814 Q C 1.662 177.705 176.000 0.070 0.000 0.966 814 Q CA 1.060 56.915 55.803 0.087 0.000 0.845 814 Q CB 0.007 28.792 28.738 0.077 0.000 0.907 814 Q HN 0.425 nan 8.270 nan 0.000 0.439 815 Y N -0.730 119.527 120.300 -0.071 0.000 2.163 815 Y HA -0.257 4.295 4.550 0.003 0.000 0.288 815 Y C 1.216 176.964 175.900 -0.253 0.000 1.136 815 Y CA 1.725 59.694 58.100 -0.218 0.000 1.147 815 Y CB -0.105 38.122 38.460 -0.388 0.000 0.987 815 Y HN 0.136 nan 8.280 nan 0.000 0.509 816 Y N -0.202 120.162 120.300 0.107 0.000 2.490 816 Y HA 0.146 4.699 4.550 0.006 0.000 0.285 816 Y C 0.626 176.512 175.900 -0.024 0.000 1.117 816 Y CA 0.581 58.693 58.100 0.020 0.000 1.262 816 Y CB 0.256 38.783 38.460 0.112 0.000 1.043 816 Y HN -0.147 nan 8.280 nan 0.000 0.553 817 K N 1.687 122.155 120.400 0.113 0.000 2.682 817 K HA 0.237 4.560 4.320 0.004 0.000 0.189 817 K C -2.827 173.781 176.600 0.013 0.000 1.062 817 K CA -1.757 54.563 56.287 0.055 0.000 0.997 817 K CB 0.792 33.331 32.500 0.066 0.000 1.405 817 K HN -0.062 nan 8.250 nan 0.000 0.588 818 P HA 0.091 nan 4.420 nan 0.000 0.271 818 P C -0.245 177.047 177.300 -0.014 0.000 1.216 818 P CA -0.435 62.645 63.100 -0.033 0.000 0.776 818 P CB 0.845 32.500 31.700 -0.074 0.000 0.881 819 I N 1.951 122.521 120.570 0.001 0.000 2.797 819 I HA 0.117 4.290 4.170 0.004 0.000 0.310 819 I C 0.701 176.811 176.117 -0.012 0.000 0.990 819 I CA -0.452 60.844 61.300 -0.006 0.000 1.228 819 I CB 0.510 38.511 38.000 0.000 0.000 1.406 819 I HN 0.270 nan 8.210 nan 0.000 0.534 820 D N 4.406 124.785 120.400 -0.035 0.000 2.455 820 D HA 0.025 4.667 4.640 0.004 0.000 0.234 820 D C 1.147 177.421 176.300 -0.044 0.000 1.224 820 D CA 0.048 54.026 54.000 -0.036 0.000 0.999 820 D CB 0.445 41.217 40.800 -0.047 0.000 1.072 820 D HN 0.367 nan 8.370 nan 0.000 0.514 821 V N 0.995 120.919 119.914 0.016 0.000 2.626 821 V HA -0.140 3.982 4.120 0.004 0.000 0.252 821 V C 1.488 177.627 176.094 0.075 0.000 1.067 821 V CA 1.082 63.443 62.300 0.101 0.000 1.081 821 V CB -0.214 31.720 31.823 0.185 0.000 0.686 821 V HN 0.226 nan 8.190 nan 0.000 0.468 822 D N 0.845 121.263 120.400 0.030 0.000 2.144 822 D HA -0.173 4.469 4.640 0.004 0.000 0.199 822 D C 2.259 178.556 176.300 -0.004 0.000 0.984 822 D CA 1.982 55.994 54.000 0.020 0.000 0.834 822 D CB -0.150 40.654 40.800 0.007 0.000 0.955 822 D HN 0.558 nan 8.370 nan 0.000 0.465 823 R N -0.259 120.218 120.500 -0.038 0.000 2.090 823 R HA 0.038 4.381 4.340 0.004 0.000 0.219 823 R C 2.062 178.290 176.300 -0.120 0.000 1.100 823 R CA 0.391 56.453 56.100 -0.063 0.000 0.991 823 R CB -0.091 30.170 30.300 -0.064 0.000 0.893 823 R HN -0.043 nan 8.270 nan 0.000 0.443 824 M N -0.604 118.866 119.600 -0.217 0.000 2.319 824 M HA -0.020 4.462 4.480 0.004 0.000 0.265 824 M C 0.483 176.420 176.300 -0.604 0.000 1.068 824 M CA 1.760 56.779 55.300 -0.468 0.000 1.118 824 M CB 0.240 32.432 32.600 -0.681 0.000 1.395 824 M HN 0.235 nan 8.290 nan 0.000 0.435 825 Y N -3.676 116.615 120.300 -0.015 0.000 2.550 825 Y HA 0.372 4.927 4.550 0.008 0.000 0.275 825 Y C 2.034 177.927 175.900 -0.012 0.000 1.148 825 Y CA 0.012 58.104 58.100 -0.014 0.000 1.200 825 Y CB -0.401 38.051 38.460 -0.014 0.000 1.299 825 Y HN 0.098 nan 8.280 nan 0.000 0.509 826 G N -0.541 108.331 108.800 0.120 0.000 2.920 826 G HA2 -0.027 3.935 3.960 0.004 0.000 0.208 826 G HA3 -0.027 3.935 3.960 0.004 0.000 0.208 826 G C 1.098 176.020 174.900 0.035 0.000 1.159 826 G CA 1.337 46.479 45.100 0.069 0.000 0.784 826 G HN 0.276 nan 8.290 nan 0.000 0.535 827 T N 0.551 115.117 114.554 0.020 0.000 3.000 827 T HA 0.241 4.593 4.350 0.004 0.000 0.248 827 T C 0.765 175.470 174.700 0.008 0.000 1.034 827 T CA -0.398 61.705 62.100 0.005 0.000 1.060 827 T CB 0.489 69.349 68.868 -0.014 0.000 0.983 827 T HN 0.034 nan 8.240 nan 0.000 0.482 828 I N 2.997 123.578 120.570 0.018 0.000 2.710 828 I HA 0.047 4.220 4.170 0.004 0.000 0.286 828 I C 0.233 176.365 176.117 0.026 0.000 1.181 828 I CA -0.297 61.016 61.300 0.023 0.000 1.430 828 I CB 0.256 38.282 38.000 0.043 0.000 1.367 828 I HN 0.049 nan 8.210 nan 0.000 0.577 829 D N 3.998 124.408 120.400 0.017 0.000 2.472 829 D HA 0.153 4.795 4.640 0.004 0.000 0.237 829 D C -0.132 176.177 176.300 0.015 0.000 1.141 829 D CA 0.380 54.389 54.000 0.014 0.000 0.875 829 D CB 0.515 41.320 40.800 0.008 0.000 1.192 829 D HN 0.550 nan 8.370 nan 0.000 0.450 830 S N 1.124 116.831 115.700 0.012 0.000 2.536 830 S HA 0.726 5.199 4.470 0.004 0.000 0.298 830 S C -2.581 172.021 174.600 0.004 0.000 1.083 830 S CA -1.344 56.861 58.200 0.008 0.000 0.995 830 S CB 1.735 64.940 63.200 0.010 0.000 1.058 830 S HN 0.203 nan 8.310 nan 0.000 0.488 831 P HA 0.224 nan 4.420 nan 0.000 0.271 831 P C -0.840 176.461 177.300 0.003 0.000 1.216 831 P CA -0.395 62.703 63.100 -0.004 0.000 0.776 831 P CB 0.323 32.014 31.700 -0.016 0.000 0.881 832 K N 1.808 122.213 120.400 0.009 0.000 2.489 832 K HA 0.051 4.374 4.320 0.004 0.000 0.278 832 K C 1.536 178.150 176.600 0.024 0.000 1.000 832 K CA -0.279 56.018 56.287 0.016 0.000 1.012 832 K CB 0.294 32.805 32.500 0.018 0.000 0.903 832 K HN 0.404 nan 8.250 nan 0.000 0.485 833 L N 1.978 123.219 121.223 0.031 0.000 2.187 833 L HA -0.207 4.136 4.340 0.004 0.000 0.213 833 L C 2.175 179.092 176.870 0.079 0.000 1.100 833 L CA 1.342 56.212 54.840 0.050 0.000 0.765 833 L CB -0.283 41.806 42.059 0.049 0.000 0.904 833 L HN 0.748 nan 8.230 nan 0.000 0.437 834 E N -0.057 120.181 120.200 0.062 0.000 2.427 834 E HA -0.154 4.199 4.350 0.004 0.000 0.196 834 E C 1.607 178.254 176.600 0.079 0.000 1.028 834 E CA 0.417 56.859 56.400 0.070 0.000 0.864 834 E CB 0.290 30.017 29.700 0.044 0.000 0.813 834 E HN 0.524 nan 8.360 nan 0.000 0.514 835 E N -0.218 120.018 120.200 0.060 0.000 2.415 835 E HA 0.015 4.367 4.350 0.004 0.000 0.197 835 E C 1.897 178.517 176.600 0.034 0.000 1.007 835 E CA -0.138 56.290 56.400 0.045 0.000 0.890 835 E CB 0.294 30.006 29.700 0.021 0.000 0.891 835 E HN 0.253 nan 8.360 nan 0.000 0.496 836 L N -0.023 121.215 121.223 0.025 0.000 2.129 836 L HA -0.168 4.175 4.340 0.004 0.000 0.212 836 L C 1.319 178.038 176.870 -0.252 0.000 1.087 836 L CA 1.261 56.038 54.840 -0.106 0.000 0.757 836 L CB -0.140 41.842 42.059 -0.128 0.000 0.896 836 L HN 0.157 nan 8.230 nan 0.000 0.434 837 F N -1.231 118.720 119.950 0.002 0.000 2.641 837 F HA 0.137 4.663 4.527 -0.002 0.000 0.302 837 F C 0.974 176.775 175.800 0.002 0.000 1.098 837 F CA -0.475 57.526 58.000 0.001 0.000 1.318 837 F CB -0.062 38.939 39.000 0.001 0.000 1.035 837 F HN 0.059 nan 8.300 nan 0.000 0.551 838 N N -0.101 118.661 118.700 0.104 0.000 2.938 838 N HA 0.265 5.007 4.740 0.004 0.000 0.335 838 N C -0.156 175.369 175.510 0.025 0.000 1.358 838 N CA -0.752 52.337 53.050 0.066 0.000 0.812 838 N CB 0.357 38.878 38.487 0.057 0.000 1.233 838 N HN -0.100 nan 8.380 nan 0.000 0.593 839 K N 0.417 120.829 120.400 0.020 0.000 2.414 839 K HA 0.154 4.477 4.320 0.004 0.000 0.272 839 K C 0.322 176.920 176.600 -0.003 0.000 0.993 839 K CA 0.068 56.359 56.287 0.008 0.000 0.964 839 K CB 0.319 32.825 32.500 0.009 0.000 0.925 839 K HN 0.645 nan 8.250 nan 0.000 0.487 840 S N 0.000 115.695 115.700 -0.009 0.000 2.498 840 S HA 0.000 4.473 4.470 0.004 0.000 0.327 840 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 840 S CB 0.000 63.185 63.200 -0.024 0.000 0.593 840 S HN 0.000 nan 8.310 nan 0.000 0.517