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_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 0.000 176.003 176.117 -0.189 0.000 1.063 798 I CA 0.000 61.204 61.300 -0.161 0.000 1.566 798 I CB 0.000 37.899 38.000 -0.168 0.000 1.214 799 P HA 0.317 nan 4.420 nan 0.000 0.270 799 P C 0.809 177.918 177.300 -0.318 0.000 1.223 799 P CA -0.363 62.592 63.100 -0.243 0.000 0.785 799 P CB 0.867 32.410 31.700 -0.261 0.000 0.923 800 A N 2.168 124.916 122.820 -0.120 0.000 1.908 800 A HA -0.157 4.165 4.320 0.004 0.000 0.218 800 A C 1.855 179.410 177.584 -0.048 0.000 1.181 800 A CA 1.634 53.636 52.037 -0.057 0.000 0.627 800 A CB -1.429 17.592 19.000 0.034 0.000 0.818 800 A HN 0.893 nan 8.150 nan 0.000 0.445 801 W N -1.162 120.142 121.300 0.008 0.000 2.468 801 W HA 0.189 4.850 4.660 0.002 0.000 0.262 801 W C 1.135 177.659 176.519 0.009 0.000 1.241 801 W CA 0.842 58.193 57.345 0.010 0.000 1.232 801 W CB -0.499 28.968 29.460 0.011 0.000 1.124 801 W HN 0.419 nan 8.180 nan 0.000 0.597 802 A N 0.730 123.160 122.820 -0.650 0.000 2.500 802 A HA 0.299 4.621 4.320 0.004 0.000 0.267 802 A C 1.455 178.851 177.584 -0.314 0.000 1.290 802 A CA 0.519 52.147 52.037 -0.682 0.000 0.928 802 A CB -0.352 17.833 19.000 -1.359 0.000 1.066 802 A HN 0.282 nan 8.150 nan 0.000 0.516 803 S N -1.636 113.954 115.700 -0.183 0.000 3.248 803 S HA 0.528 5.001 4.470 0.004 0.000 0.173 803 S C 1.510 176.078 174.600 -0.053 0.000 0.749 803 S CA 0.597 58.727 58.200 -0.116 0.000 0.898 803 S CB -0.755 62.375 63.200 -0.117 0.000 1.027 803 S HN 0.530 nan 8.310 nan 0.000 0.781 804 G N 1.588 110.367 108.800 -0.034 0.000 3.224 804 G HA2 0.108 4.070 3.960 0.004 0.000 0.161 804 G HA3 0.108 4.070 3.960 0.004 0.000 0.161 804 G C 0.857 175.760 174.900 0.006 0.000 1.872 804 G CA 0.328 45.420 45.100 -0.014 0.000 1.012 804 G HN 0.573 nan 8.290 nan 0.000 0.504 805 N N -0.368 118.340 118.700 0.013 0.000 2.166 805 N HA -0.101 4.642 4.740 0.004 0.000 0.186 805 N C 2.286 177.821 175.510 0.042 0.000 1.019 805 N CA 0.645 53.710 53.050 0.025 0.000 0.856 805 N CB -0.107 38.394 38.487 0.022 0.000 0.993 805 N HN 0.140 nan 8.380 nan 0.000 0.426 806 L N 1.149 122.402 121.223 0.050 0.000 2.042 806 L HA -0.166 4.176 4.340 0.004 0.000 0.210 806 L C 2.526 179.462 176.870 0.109 0.000 1.076 806 L CA 0.968 55.856 54.840 0.081 0.000 0.749 806 L CB -1.460 40.656 42.059 0.095 0.000 0.893 806 L HN 0.297 nan 8.230 nan 0.000 0.432 807 L N -0.191 121.089 121.223 0.096 0.000 2.005 807 L HA -0.164 4.178 4.340 0.004 0.000 0.207 807 L C 2.491 179.416 176.870 0.091 0.000 1.072 807 L CA 2.050 56.960 54.840 0.117 0.000 0.744 807 L CB -0.950 41.149 42.059 0.068 0.000 0.895 807 L HN 0.196 nan 8.230 nan 0.000 0.433 808 T N -0.271 114.319 114.554 0.060 0.000 2.624 808 T HA -0.242 4.110 4.350 0.004 0.000 0.268 808 T C 1.823 176.562 174.700 0.065 0.000 1.041 808 T CA 1.798 63.928 62.100 0.050 0.000 1.159 808 T CB -0.332 68.556 68.868 0.033 0.000 0.863 808 T HN 0.427 nan 8.240 nan 0.000 0.434 809 Q N 0.774 120.616 119.800 0.070 0.000 2.084 809 Q HA 0.012 4.354 4.340 0.004 0.000 0.202 809 Q C 2.778 178.833 176.000 0.092 0.000 0.978 809 Q CA 1.547 57.396 55.803 0.077 0.000 0.844 809 Q CB -0.685 28.093 28.738 0.066 0.000 0.898 809 Q HN 0.617 nan 8.270 nan 0.000 0.426 810 A N 1.161 124.039 122.820 0.097 0.000 1.902 810 A HA -0.147 4.175 4.320 0.004 0.000 0.217 810 A C 2.082 179.726 177.584 0.100 0.000 1.181 810 A CA 1.054 53.151 52.037 0.099 0.000 0.623 810 A CB -0.397 18.674 19.000 0.120 0.000 0.818 810 A HN 0.213 nan 8.150 nan 0.000 0.443 811 I N -0.144 120.485 120.570 0.099 0.000 2.179 811 I HA -0.196 3.976 4.170 0.004 0.000 0.242 811 I C 2.520 178.696 176.117 0.098 0.000 1.088 811 I CA 1.734 63.086 61.300 0.087 0.000 1.357 811 I CB -1.256 36.783 38.000 0.064 0.000 1.051 811 I HN 0.460 nan 8.210 nan 0.000 0.409 812 R N 0.756 121.322 120.500 0.110 0.000 2.091 812 R HA -0.242 4.101 4.340 0.004 0.000 0.238 812 R C 2.309 178.773 176.300 0.273 0.000 1.136 812 R CA 1.892 58.102 56.100 0.183 0.000 0.959 812 R CB -0.276 30.143 30.300 0.198 0.000 0.856 812 R HN 0.417 nan 8.270 nan 0.000 0.437 813 Q N 0.209 120.126 119.800 0.196 0.000 2.096 813 Q HA -0.242 4.101 4.340 0.004 0.000 0.204 813 Q C 2.106 178.197 176.000 0.152 0.000 0.982 813 Q CA 1.905 57.814 55.803 0.177 0.000 0.850 813 Q CB 0.041 28.846 28.738 0.112 0.000 0.901 813 Q HN 0.477 nan 8.270 nan 0.000 0.422 814 Q N -1.115 118.757 119.800 0.120 0.000 2.119 814 Q HA -0.197 4.146 4.340 0.004 0.000 0.201 814 Q C 1.696 177.736 176.000 0.067 0.000 0.972 814 Q CA 1.407 57.261 55.803 0.084 0.000 0.847 814 Q CB -0.087 28.696 28.738 0.076 0.000 0.903 814 Q HN 0.518 nan 8.270 nan 0.000 0.433 815 Y N -0.744 119.510 120.300 -0.076 0.000 2.163 815 Y HA -0.256 4.296 4.550 0.003 0.000 0.288 815 Y C 1.233 176.973 175.900 -0.267 0.000 1.136 815 Y CA 1.710 59.675 58.100 -0.225 0.000 1.147 815 Y CB -0.111 38.115 38.460 -0.390 0.000 0.987 815 Y HN 0.138 nan 8.280 nan 0.000 0.509 816 Y N -0.124 120.242 120.300 0.110 0.000 2.475 816 Y HA 0.130 4.683 4.550 0.005 0.000 0.289 816 Y C 0.644 176.530 175.900 -0.023 0.000 1.121 816 Y CA 0.609 58.722 58.100 0.022 0.000 1.257 816 Y CB 0.250 38.776 38.460 0.110 0.000 1.026 816 Y HN -0.134 nan 8.280 nan 0.000 0.555 817 K N 1.581 122.047 120.400 0.110 0.000 2.877 817 K HA 0.239 4.561 4.320 0.004 0.000 0.176 817 K C -2.861 173.747 176.600 0.012 0.000 1.075 817 K CA -1.666 54.655 56.287 0.056 0.000 0.939 817 K CB 0.741 33.282 32.500 0.067 0.000 1.237 817 K HN -0.064 nan 8.250 nan 0.000 0.607 818 P HA 0.045 nan 4.420 nan 0.000 0.271 818 P C 0.139 177.430 177.300 -0.016 0.000 1.220 818 P CA -0.191 62.889 63.100 -0.034 0.000 0.768 818 P CB 0.436 32.092 31.700 -0.073 0.000 0.848 819 I N -1.012 119.556 120.570 -0.003 0.000 2.886 819 I HA 0.323 4.495 4.170 0.004 0.000 0.299 819 I C 0.417 176.522 176.117 -0.020 0.000 1.044 819 I CA -0.559 60.731 61.300 -0.015 0.000 1.310 819 I CB 0.354 38.342 38.000 -0.020 0.000 1.441 819 I HN 0.064 nan 8.210 nan 0.000 0.578 820 D N 3.391 123.766 120.400 -0.042 0.000 2.455 820 D HA 0.069 4.711 4.640 0.004 0.000 0.234 820 D C 1.213 177.480 176.300 -0.055 0.000 1.224 820 D CA -0.139 53.836 54.000 -0.042 0.000 0.999 820 D CB 0.642 41.412 40.800 -0.049 0.000 1.072 820 D HN 0.547 nan 8.370 nan 0.000 0.514 821 V N 0.860 120.777 119.914 0.005 0.000 2.626 821 V HA -0.148 3.975 4.120 0.004 0.000 0.252 821 V C 1.472 177.605 176.094 0.066 0.000 1.067 821 V CA 1.181 63.533 62.300 0.087 0.000 1.081 821 V CB -0.222 31.725 31.823 0.206 0.000 0.686 821 V HN 0.221 nan 8.190 nan 0.000 0.468 822 D N 1.638 122.054 120.400 0.027 0.000 2.144 822 D HA -0.182 4.461 4.640 0.004 0.000 0.199 822 D C 2.395 178.692 176.300 -0.004 0.000 0.984 822 D CA 2.331 56.342 54.000 0.019 0.000 0.834 822 D CB -0.116 40.688 40.800 0.007 0.000 0.955 822 D HN 0.766 nan 8.370 nan 0.000 0.465 823 R N -0.584 119.892 120.500 -0.040 0.000 2.175 823 R HA 0.180 4.522 4.340 0.004 0.000 0.202 823 R C 1.955 178.185 176.300 -0.117 0.000 1.018 823 R CA 0.173 56.237 56.100 -0.060 0.000 1.029 823 R CB -0.333 29.933 30.300 -0.057 0.000 0.959 823 R HN -0.068 nan 8.270 nan 0.000 0.480 824 M N 0.038 119.509 119.600 -0.215 0.000 2.254 824 M HA 0.114 4.596 4.480 0.004 0.000 0.265 824 M C 0.554 176.515 176.300 -0.565 0.000 1.066 824 M CA 1.704 56.740 55.300 -0.440 0.000 1.123 824 M CB 0.202 32.419 32.600 -0.639 0.000 1.388 824 M HN 0.249 nan 8.290 nan 0.000 0.425 825 Y N -3.446 116.845 120.300 -0.016 0.000 2.652 825 Y HA 0.378 4.932 4.550 0.008 0.000 0.275 825 Y C 2.135 178.027 175.900 -0.012 0.000 1.133 825 Y CA 0.052 58.144 58.100 -0.015 0.000 1.246 825 Y CB -0.626 37.825 38.460 -0.015 0.000 1.334 825 Y HN 0.118 nan 8.280 nan 0.000 0.493 826 G N 0.174 109.046 108.800 0.119 0.000 2.471 826 G HA2 -0.199 3.763 3.960 0.004 0.000 0.219 826 G HA3 -0.199 3.763 3.960 0.004 0.000 0.219 826 G C 1.604 176.526 174.900 0.036 0.000 1.125 826 G CA 1.711 46.852 45.100 0.069 0.000 0.775 826 G HN 0.428 nan 8.290 nan 0.000 0.548 827 T N -1.233 113.332 114.554 0.018 0.000 3.051 827 T HA 0.259 4.612 4.350 0.004 0.000 0.255 827 T C 0.972 175.677 174.700 0.010 0.000 1.085 827 T CA -0.362 61.741 62.100 0.005 0.000 1.109 827 T CB 0.045 68.906 68.868 -0.012 0.000 0.921 827 T HN -0.048 nan 8.240 nan 0.000 0.488 828 I N 3.465 124.047 120.570 0.021 0.000 2.648 828 I HA 0.132 4.304 4.170 0.004 0.000 0.284 828 I C 0.427 176.561 176.117 0.027 0.000 1.153 828 I CA -0.574 60.741 61.300 0.025 0.000 1.426 828 I CB 0.210 38.237 38.000 0.046 0.000 1.381 828 I HN 0.205 nan 8.210 nan 0.000 0.571 829 D N 4.576 124.987 120.400 0.018 0.000 2.449 829 D HA 0.084 4.726 4.640 0.004 0.000 0.236 829 D C -0.294 176.015 176.300 0.015 0.000 1.149 829 D CA 0.507 54.516 54.000 0.014 0.000 0.878 829 D CB 0.663 41.468 40.800 0.008 0.000 1.198 829 D HN 0.437 nan 8.370 nan 0.000 0.446 830 S N 1.355 117.062 115.700 0.011 0.000 2.532 830 S HA 0.492 4.964 4.470 0.004 0.000 0.301 830 S C -2.190 172.411 174.600 0.002 0.000 1.083 830 S CA -1.151 57.053 58.200 0.007 0.000 1.025 830 S CB 1.879 65.084 63.200 0.008 0.000 1.056 830 S HN 0.340 nan 8.310 nan 0.000 0.494 831 P HA 0.186 nan 4.420 nan 0.000 0.268 831 P C -0.797 176.503 177.300 0.001 0.000 1.205 831 P CA -0.344 62.753 63.100 -0.005 0.000 0.771 831 P CB 0.372 32.061 31.700 -0.018 0.000 0.858 832 K N 1.763 122.167 120.400 0.007 0.000 2.485 832 K HA 0.050 4.373 4.320 0.004 0.000 0.277 832 K C 1.523 178.136 176.600 0.022 0.000 0.990 832 K CA -0.276 56.020 56.287 0.015 0.000 0.994 832 K CB 0.375 32.885 32.500 0.018 0.000 0.906 832 K HN 0.426 nan 8.250 nan 0.000 0.488 833 L N 2.390 123.631 121.223 0.030 0.000 2.191 833 L HA -0.217 4.126 4.340 0.004 0.000 0.212 833 L C 2.321 179.239 176.870 0.080 0.000 1.103 833 L CA 1.499 56.368 54.840 0.049 0.000 0.769 833 L CB -0.474 41.615 42.059 0.049 0.000 0.908 833 L HN 0.748 nan 8.230 nan 0.000 0.438 834 E N 0.092 120.331 120.200 0.064 0.000 2.274 834 E HA -0.207 4.146 4.350 0.004 0.000 0.194 834 E C 1.584 178.234 176.600 0.084 0.000 0.996 834 E CA 0.924 57.368 56.400 0.074 0.000 0.840 834 E CB -0.082 29.646 29.700 0.047 0.000 0.772 834 E HN 0.502 nan 8.360 nan 0.000 0.491 835 E N 0.667 120.902 120.200 0.059 0.000 2.385 835 E HA 0.041 4.393 4.350 0.004 0.000 0.194 835 E C 1.959 178.576 176.600 0.029 0.000 1.013 835 E CA 0.063 56.489 56.400 0.043 0.000 0.866 835 E CB 0.040 29.751 29.700 0.018 0.000 0.832 835 E HN 0.308 nan 8.360 nan 0.000 0.500 836 L N -0.093 121.141 121.223 0.018 0.000 2.129 836 L HA -0.181 4.161 4.340 0.004 0.000 0.212 836 L C 1.306 178.007 176.870 -0.282 0.000 1.087 836 L CA 1.279 56.043 54.840 -0.127 0.000 0.757 836 L CB -0.137 41.829 42.059 -0.156 0.000 0.896 836 L HN 0.172 nan 8.230 nan 0.000 0.434 837 F N -1.308 118.643 119.950 0.001 0.000 2.639 837 F HA 0.143 4.668 4.527 -0.003 0.000 0.302 837 F C 0.931 176.732 175.800 0.002 0.000 1.097 837 F CA -0.540 57.461 58.000 0.001 0.000 1.294 837 F CB -0.057 38.943 39.000 0.001 0.000 1.027 837 F HN 0.054 nan 8.300 nan 0.000 0.550 838 N N -0.032 118.731 118.700 0.106 0.000 2.823 838 N HA 0.249 4.992 4.740 0.004 0.000 0.324 838 N C -0.160 175.366 175.510 0.028 0.000 1.336 838 N CA -0.760 52.330 53.050 0.067 0.000 0.861 838 N CB 0.340 38.861 38.487 0.057 0.000 1.157 838 N HN -0.096 nan 8.380 nan 0.000 0.585 839 K N 0.486 120.899 120.400 0.021 0.000 2.436 839 K HA 0.122 4.444 4.320 0.004 0.000 0.275 839 K C 0.344 176.943 176.600 -0.002 0.000 0.999 839 K CA 0.056 56.349 56.287 0.009 0.000 0.980 839 K CB 0.294 32.800 32.500 0.010 0.000 0.919 839 K HN 0.642 nan 8.250 nan 0.000 0.484 840 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 58.191 58.200 -0.014 0.000 1.107 840 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 840 S HN 0.000 nan 8.310 nan 0.000 0.517