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 2vgo_1_C DATA FIRST_RESID 797 DATA SEQUENCE PIPAWASGNL LTQAIRQQYY KPIDVDRMYG TIDSPKLEEL F 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 797 P HA 0.000 nan 4.420 nan 0.000 0.216 797 P C 0.000 177.264 177.300 -0.060 0.000 1.155 797 P CA 0.000 63.075 63.100 -0.041 0.000 0.800 797 P CB 0.000 31.677 31.700 -0.038 0.000 0.726 798 I N -0.874 119.643 120.570 -0.088 0.000 2.575 798 I HA 0.476 4.646 4.170 0.000 0.000 0.285 798 I C -2.130 173.882 176.117 -0.175 0.000 1.085 798 I CA -1.705 59.510 61.300 -0.142 0.000 1.403 798 I CB -0.083 37.811 38.000 -0.177 0.000 1.409 798 I HN 0.034 nan 8.210 nan 0.000 0.557 799 P HA 0.035 nan 4.420 nan 0.000 0.265 799 P C 0.482 177.600 177.300 -0.303 0.000 1.187 799 P CA 0.055 63.017 63.100 -0.229 0.000 0.766 799 P CB 0.928 32.453 31.700 -0.292 0.000 0.820 800 A N 4.404 127.163 122.820 -0.102 0.000 1.948 800 A HA -0.180 4.140 4.320 0.000 0.000 0.220 800 A C 1.875 179.441 177.584 -0.030 0.000 1.177 800 A CA 1.725 53.736 52.037 -0.044 0.000 0.636 800 A CB -1.527 17.497 19.000 0.041 0.000 0.815 800 A HN 0.874 nan 8.150 nan 0.000 0.449 801 W N -1.186 120.119 121.300 0.008 0.000 2.465 801 W HA 0.179 4.839 4.660 0.000 0.000 0.268 801 W C 1.495 178.020 176.519 0.010 0.000 1.242 801 W CA 0.939 58.291 57.345 0.011 0.000 1.248 801 W CB -0.656 28.811 29.460 0.012 0.000 1.118 801 W HN 0.397 nan 8.180 nan 0.000 0.587 802 A N 0.805 123.117 122.820 -0.847 0.000 2.275 802 A HA 0.125 4.445 4.320 0.000 0.000 0.212 802 A C 1.120 178.490 177.584 -0.357 0.000 1.201 802 A CA 0.241 51.785 52.037 -0.821 0.000 0.843 802 A CB -0.559 17.661 19.000 -1.300 0.000 0.873 802 A HN 0.111 nan 8.150 nan 0.000 0.492 803 S N -0.242 115.316 115.700 -0.236 0.000 2.549 803 S HA 0.377 4.847 4.470 0.000 0.000 0.279 803 S C 1.739 176.296 174.600 -0.072 0.000 1.321 803 S CA 0.136 58.257 58.200 -0.131 0.000 1.054 803 S CB 0.781 63.928 63.200 -0.089 0.000 0.899 803 S HN 0.640 nan 8.310 nan 0.000 0.497 804 G N 5.006 113.771 108.800 -0.059 0.000 2.783 804 G HA2 -0.361 3.599 3.960 0.000 0.000 0.225 804 G HA3 -0.361 3.599 3.960 0.000 0.000 0.225 804 G C 1.356 176.250 174.900 -0.010 0.000 1.191 804 G CA 1.422 46.503 45.100 -0.032 0.000 0.774 804 G HN 0.771 nan 8.290 nan 0.000 0.632 805 N N 0.345 119.041 118.700 -0.006 0.000 2.142 805 N HA -0.001 4.740 4.740 0.000 0.000 0.186 805 N C 2.322 177.846 175.510 0.024 0.000 1.023 805 N CA 0.840 53.895 53.050 0.009 0.000 0.852 805 N CB -0.360 38.131 38.487 0.006 0.000 0.998 805 N HN 0.331 nan 8.380 nan 0.000 0.424 806 L N 0.231 121.471 121.223 0.028 0.000 2.072 806 L HA -0.066 4.274 4.340 0.000 0.000 0.205 806 L C 2.264 179.184 176.870 0.083 0.000 1.079 806 L CA 0.622 55.498 54.840 0.059 0.000 0.752 806 L CB -0.569 41.533 42.059 0.072 0.000 0.906 806 L HN 0.132 nan 8.230 nan 0.000 0.436 807 L N 0.133 121.397 121.223 0.068 0.000 2.012 807 L HA -0.192 4.148 4.340 0.000 0.000 0.210 807 L C 2.487 179.405 176.870 0.080 0.000 1.073 807 L CA 2.078 56.974 54.840 0.093 0.000 0.748 807 L CB -0.804 41.280 42.059 0.042 0.000 0.891 807 L HN 0.144 nan 8.230 nan 0.000 0.431 808 T N -0.541 114.044 114.554 0.051 0.000 2.665 808 T HA -0.230 4.121 4.350 0.000 0.000 0.268 808 T C 1.821 176.559 174.700 0.063 0.000 1.035 808 T CA 1.779 63.906 62.100 0.045 0.000 1.151 808 T CB -0.250 68.635 68.868 0.029 0.000 0.862 808 T HN 0.468 nan 8.240 nan 0.000 0.438 809 Q N 0.597 120.437 119.800 0.067 0.000 2.084 809 Q HA -0.025 4.315 4.340 0.000 0.000 0.202 809 Q C 2.790 178.846 176.000 0.093 0.000 0.978 809 Q CA 1.528 57.376 55.803 0.075 0.000 0.844 809 Q CB -0.436 28.341 28.738 0.064 0.000 0.898 809 Q HN 0.588 nan 8.270 nan 0.000 0.426 810 A N 1.201 124.081 122.820 0.100 0.000 1.898 810 A HA -0.143 4.177 4.320 0.000 0.000 0.216 810 A C 2.066 179.717 177.584 0.112 0.000 1.181 810 A CA 0.938 53.041 52.037 0.109 0.000 0.620 810 A CB -0.402 18.678 19.000 0.134 0.000 0.819 810 A HN 0.209 nan 8.150 nan 0.000 0.442 811 I N -0.185 120.450 120.570 0.109 0.000 2.226 811 I HA -0.210 3.960 4.170 0.000 0.000 0.245 811 I C 2.531 178.718 176.117 0.117 0.000 1.100 811 I CA 1.763 63.123 61.300 0.099 0.000 1.374 811 I CB -1.206 36.835 38.000 0.069 0.000 1.057 811 I HN 0.451 nan 8.210 nan 0.000 0.413 812 R N 0.749 121.325 120.500 0.126 0.000 2.083 812 R HA -0.202 4.139 4.340 0.000 0.000 0.237 812 R C 2.272 178.749 176.300 0.295 0.000 1.137 812 R CA 1.556 57.781 56.100 0.207 0.000 0.951 812 R CB -0.085 30.336 30.300 0.202 0.000 0.851 812 R HN 0.452 nan 8.270 nan 0.000 0.434 813 Q N -0.136 119.787 119.800 0.205 0.000 2.084 813 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 813 Q C 2.159 178.255 176.000 0.161 0.000 0.978 813 Q CA 1.706 57.619 55.803 0.183 0.000 0.844 813 Q CB -0.046 28.762 28.738 0.117 0.000 0.898 813 Q HN 0.493 nan 8.270 nan 0.000 0.426 814 Q N -0.325 119.556 119.800 0.135 0.000 2.124 814 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 814 Q C 1.785 177.841 176.000 0.093 0.000 0.977 814 Q CA 1.260 57.123 55.803 0.101 0.000 0.850 814 Q CB -0.068 28.728 28.738 0.097 0.000 0.901 814 Q HN 0.392 nan 8.270 nan 0.000 0.429 815 Y N -0.618 119.661 120.300 -0.036 0.000 2.163 815 Y HA -0.235 4.315 4.550 0.000 0.000 0.288 815 Y C 1.247 177.015 175.900 -0.220 0.000 1.136 815 Y CA 1.776 59.774 58.100 -0.170 0.000 1.147 815 Y CB -0.166 38.115 38.460 -0.300 0.000 0.987 815 Y HN 0.175 nan 8.280 nan 0.000 0.509 816 Y N -0.221 120.127 120.300 0.080 0.000 2.490 816 Y HA 0.115 4.665 4.550 0.000 0.000 0.285 816 Y C 0.585 176.465 175.900 -0.034 0.000 1.117 816 Y CA 0.622 58.719 58.100 -0.004 0.000 1.262 816 Y CB 0.252 38.761 38.460 0.082 0.000 1.043 816 Y HN -0.129 nan 8.280 nan 0.000 0.553 817 K N 1.544 122.011 120.400 0.112 0.000 2.682 817 K HA 0.238 4.558 4.320 0.000 0.000 0.189 817 K C -2.824 173.783 176.600 0.011 0.000 1.062 817 K CA -1.724 54.595 56.287 0.054 0.000 0.997 817 K CB 0.666 33.205 32.500 0.064 0.000 1.405 817 K HN -0.047 nan 8.250 nan 0.000 0.588 818 P HA 0.102 nan 4.420 nan 0.000 0.275 818 P C -0.058 177.224 177.300 -0.031 0.000 1.228 818 P CA -0.354 62.721 63.100 -0.042 0.000 0.786 818 P CB 0.704 32.352 31.700 -0.087 0.000 0.927 819 I N -1.829 118.725 120.570 -0.027 0.000 2.664 819 I HA 0.424 4.594 4.170 0.000 0.000 0.308 819 I C 0.223 176.302 176.117 -0.062 0.000 0.984 819 I CA -0.813 60.458 61.300 -0.048 0.000 1.213 819 I CB 0.766 38.729 38.000 -0.062 0.000 1.379 819 I HN 0.041 nan 8.210 nan 0.000 0.501 820 D N 3.698 124.047 120.400 -0.085 0.000 2.455 820 D HA 0.068 4.708 4.640 0.000 0.000 0.234 820 D C 1.197 177.420 176.300 -0.129 0.000 1.224 820 D CA -0.148 53.800 54.000 -0.086 0.000 0.999 820 D CB 0.934 41.687 40.800 -0.078 0.000 1.072 820 D HN 0.565 nan 8.370 nan 0.000 0.514 821 V N 1.060 120.924 119.914 -0.083 0.000 2.626 821 V HA -0.120 4.000 4.120 0.000 0.000 0.252 821 V C 1.441 177.515 176.094 -0.033 0.000 1.067 821 V CA 1.087 63.347 62.300 -0.066 0.000 1.081 821 V CB -0.151 31.752 31.823 0.134 0.000 0.686 821 V HN 0.241 nan 8.190 nan 0.000 0.468 822 D N 0.604 120.990 120.400 -0.024 0.000 2.117 822 D HA -0.146 4.494 4.640 0.000 0.000 0.198 822 D C 2.281 178.560 176.300 -0.034 0.000 0.982 822 D CA 1.545 55.539 54.000 -0.009 0.000 0.828 822 D CB -0.203 40.591 40.800 -0.010 0.000 0.967 822 D HN 0.426 nan 8.370 nan 0.000 0.464 823 R N 0.210 120.666 120.500 -0.072 0.000 2.062 823 R HA -0.010 4.330 4.340 0.000 0.000 0.226 823 R C 2.022 178.245 176.300 -0.129 0.000 1.125 823 R CA 0.620 56.671 56.100 -0.082 0.000 0.966 823 R CB -0.024 30.227 30.300 -0.081 0.000 0.861 823 R HN 0.068 nan 8.270 nan 0.000 0.433 824 M N -0.731 118.718 119.600 -0.252 0.000 2.200 824 M HA -0.063 4.417 4.480 0.000 0.000 0.265 824 M C 1.353 177.413 176.300 -0.399 0.000 1.066 824 M CA 1.512 56.555 55.300 -0.430 0.000 1.127 824 M CB -0.582 31.571 32.600 -0.746 0.000 1.379 824 M HN 0.182 nan 8.290 nan 0.000 0.420 825 Y N -1.816 118.476 120.300 -0.013 0.000 2.638 825 Y HA 0.290 4.840 4.550 0.000 0.000 0.275 825 Y C 2.414 178.309 175.900 -0.009 0.000 1.122 825 Y CA 0.114 58.206 58.100 -0.012 0.000 1.266 825 Y CB -0.570 37.883 38.460 -0.012 0.000 1.317 825 Y HN 0.217 nan 8.280 nan 0.000 0.501 826 G N 0.300 109.171 108.800 0.118 0.000 2.443 826 G HA2 -0.230 3.731 3.960 0.000 0.000 0.219 826 G HA3 -0.230 3.731 3.960 0.000 0.000 0.219 826 G C 1.626 176.550 174.900 0.040 0.000 1.131 826 G CA 1.692 46.833 45.100 0.069 0.000 0.775 826 G HN 0.418 nan 8.290 nan 0.000 0.547 827 T N -1.098 113.470 114.554 0.023 0.000 3.081 827 T HA 0.284 4.634 4.350 0.000 0.000 0.255 827 T C 1.011 175.722 174.700 0.018 0.000 1.113 827 T CA -0.281 61.826 62.100 0.011 0.000 1.082 827 T CB -0.012 68.852 68.868 -0.007 0.000 0.939 827 T HN -0.033 nan 8.240 nan 0.000 0.506 828 I N 2.864 123.456 120.570 0.036 0.000 2.575 828 I HA 0.315 4.485 4.170 0.000 0.000 0.285 828 I C 0.576 176.711 176.117 0.029 0.000 1.085 828 I CA -1.073 60.249 61.300 0.038 0.000 1.403 828 I CB 0.285 38.325 38.000 0.066 0.000 1.409 828 I HN 0.169 nan 8.210 nan 0.000 0.557 829 D N 3.626 124.038 120.400 0.018 0.000 2.400 829 D HA 0.189 4.829 4.640 0.000 0.000 0.238 829 D C -0.520 175.786 176.300 0.009 0.000 1.157 829 D CA 0.491 54.498 54.000 0.011 0.000 0.889 829 D CB 0.806 41.610 40.800 0.006 0.000 1.199 829 D HN 0.484 nan 8.370 nan 0.000 0.436 830 S N 1.596 117.298 115.700 0.004 0.000 2.568 830 S HA 0.591 5.062 4.470 0.000 0.000 0.293 830 S C -2.389 172.205 174.600 -0.011 0.000 1.089 830 S CA -1.174 57.024 58.200 -0.003 0.000 0.945 830 S CB 1.797 64.998 63.200 0.001 0.000 1.077 830 S HN 0.428 nan 8.310 nan 0.000 0.485 831 P HA 0.187 nan 4.420 nan 0.000 0.269 831 P C -0.852 176.432 177.300 -0.025 0.000 1.209 831 P CA -0.338 62.743 63.100 -0.032 0.000 0.776 831 P CB 0.397 32.063 31.700 -0.057 0.000 0.876 832 K N 1.602 121.991 120.400 -0.018 0.000 2.436 832 K HA 0.079 4.400 4.320 0.000 0.000 0.275 832 K C 1.583 178.180 176.600 -0.006 0.000 0.999 832 K CA -0.275 56.011 56.287 -0.003 0.000 0.980 832 K CB 0.350 32.852 32.500 0.004 0.000 0.919 832 K HN 0.405 nan 8.250 nan 0.000 0.484 833 L N 2.319 123.560 121.223 0.029 0.000 2.127 833 L HA -0.227 4.113 4.340 0.000 0.000 0.211 833 L C 2.071 179.013 176.870 0.120 0.000 1.089 833 L CA 1.414 56.301 54.840 0.077 0.000 0.757 833 L CB -0.353 41.790 42.059 0.141 0.000 0.899 833 L HN 0.717 nan 8.230 nan 0.000 0.434 834 E N 0.155 120.412 120.200 0.095 0.000 2.118 834 E HA -0.243 4.107 4.350 0.000 0.000 0.195 834 E C 2.037 178.665 176.600 0.047 0.000 0.992 834 E CA 1.240 57.702 56.400 0.104 0.000 0.804 834 E CB -0.039 29.699 29.700 0.064 0.000 0.741 834 E HN 0.571 nan 8.360 nan 0.000 0.458 835 E N 0.554 120.743 120.200 -0.018 0.000 2.110 835 E HA -0.173 4.178 4.350 0.000 0.000 0.193 835 E C 2.142 178.652 176.600 -0.149 0.000 0.988 835 E CA 0.704 57.067 56.400 -0.061 0.000 0.804 835 E CB -0.081 29.582 29.700 -0.061 0.000 0.745 835 E HN 0.272 nan 8.360 nan 0.000 0.458 836 L N -0.214 120.822 121.223 -0.311 0.000 2.201 836 L HA -0.060 4.280 4.340 0.000 0.000 0.212 836 L C 0.665 177.075 176.870 -0.767 0.000 1.105 836 L CA 0.724 55.167 54.840 -0.661 0.000 0.775 836 L CB -0.154 41.246 42.059 -1.098 0.000 0.913 836 L HN -0.000 nan 8.230 nan 0.000 0.440 837 F N 0.000 119.950 119.950 0.000 0.000 0.000 837 F HA 0.000 4.527 4.527 0.000 0.000 0.000 837 F CA 0.000 58.000 58.000 0.000 0.000 0.000 837 F CB 0.000 39.000 39.000 0.000 0.000 0.000 837 F HN 0.000 nan 8.300 nan 0.000 0.000