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 1n2d_1_C DATA FIRST_RESID 806 DATA SEQUENCE QISQAIKYLQ NNIKGFIIRQ RVNDEMKVNC ATLLQAAYRG HSIRANVF 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 806 Q HA 0.000 nan 4.340 nan 0.000 0.214 806 Q C 0.000 175.995 176.000 -0.008 0.000 1.003 806 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 806 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 807 I N -3.170 117.398 120.570 -0.004 0.000 4.154 807 I HA 0.432 4.602 4.170 -0.000 0.000 0.334 807 I C 1.264 177.383 176.117 0.005 0.000 1.371 807 I CA -0.219 61.082 61.300 0.001 0.000 1.110 807 I CB 0.820 38.822 38.000 0.003 0.000 1.085 807 I HN -0.059 nan 8.210 nan 0.000 0.398 808 S N 1.432 117.133 115.700 0.002 0.000 2.382 808 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 808 S C 1.956 176.561 174.600 0.008 0.000 1.027 808 S CA 1.371 59.575 58.200 0.006 0.000 0.991 808 S CB -0.202 62.999 63.200 0.002 0.000 0.823 808 S HN 0.514 nan 8.310 nan 0.000 0.469 809 Q N 1.262 121.058 119.800 -0.007 0.000 2.020 809 Q HA -0.002 4.338 4.340 -0.000 0.000 0.202 809 Q C 2.582 178.583 176.000 0.002 0.000 0.982 809 Q CA 1.588 57.377 55.803 -0.024 0.000 0.838 809 Q CB -0.874 27.825 28.738 -0.064 0.000 0.899 809 Q HN 0.575 nan 8.270 nan 0.000 0.423 810 A N 0.988 123.816 122.820 0.013 0.000 1.902 810 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 810 A C 2.228 179.874 177.584 0.104 0.000 1.181 810 A CA 1.182 53.261 52.037 0.070 0.000 0.623 810 A CB -0.731 18.297 19.000 0.047 0.000 0.818 810 A HN 0.309 nan 8.150 nan 0.000 0.443 811 I N -0.518 120.088 120.570 0.060 0.000 2.163 811 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 811 I C 2.495 178.653 176.117 0.068 0.000 1.085 811 I CA 1.758 63.089 61.300 0.051 0.000 1.347 811 I CB -0.318 37.700 38.000 0.030 0.000 1.044 811 I HN 0.307 nan 8.210 nan 0.000 0.408 812 K N -0.251 120.194 120.400 0.075 0.000 2.057 812 K HA -0.235 4.085 4.320 -0.000 0.000 0.207 812 K C 2.249 178.937 176.600 0.146 0.000 1.049 812 K CA 1.565 57.903 56.287 0.086 0.000 0.931 812 K CB -0.365 32.176 32.500 0.068 0.000 0.714 812 K HN 0.181 nan 8.250 nan 0.000 0.440 813 Y N 1.529 121.829 120.300 0.001 0.000 2.128 813 Y HA -0.220 4.330 4.550 -0.000 0.000 0.284 813 Y C 2.078 177.979 175.900 0.001 0.000 1.154 813 Y CA 1.027 59.128 58.100 0.001 0.000 1.149 813 Y CB -0.472 37.988 38.460 -0.001 0.000 0.976 813 Y HN -0.030 nan 8.280 nan 0.000 0.505 814 L N 0.381 121.662 121.223 0.097 0.000 2.046 814 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 814 L C 2.170 179.031 176.870 -0.015 0.000 1.077 814 L CA 1.885 56.722 54.840 -0.005 0.000 0.747 814 L CB -0.885 41.181 42.059 0.013 0.000 0.896 814 L HN 0.263 nan 8.230 nan 0.000 0.432 815 Q N -0.589 119.222 119.800 0.019 0.000 2.124 815 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 815 Q C 1.913 177.922 176.000 0.014 0.000 0.977 815 Q CA 1.632 57.445 55.803 0.017 0.000 0.850 815 Q CB -0.249 28.506 28.738 0.028 0.000 0.901 815 Q HN 0.595 nan 8.270 nan 0.000 0.429 816 N N 0.532 119.240 118.700 0.014 0.000 2.142 816 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 816 N C 1.314 176.810 175.510 -0.023 0.000 1.023 816 N CA 0.929 53.982 53.050 0.005 0.000 0.852 816 N CB -0.348 38.148 38.487 0.016 0.000 0.998 816 N HN 0.300 nan 8.380 nan 0.000 0.424 817 N N 1.064 119.721 118.700 -0.071 0.000 2.270 817 N HA 0.020 4.760 4.740 -0.000 0.000 0.181 817 N C 1.862 177.379 175.510 0.012 0.000 1.016 817 N CA 0.410 53.418 53.050 -0.070 0.000 0.870 817 N CB 0.066 38.461 38.487 -0.153 0.000 0.979 817 N HN 0.272 nan 8.380 nan 0.000 0.431 818 I N 1.520 122.095 120.570 0.008 0.000 2.252 818 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 818 I C 2.118 178.307 176.117 0.119 0.000 1.102 818 I CA 1.097 62.432 61.300 0.057 0.000 1.385 818 I CB -0.020 37.988 38.000 0.014 0.000 1.064 818 I HN 0.036 nan 8.210 nan 0.000 0.414 819 K N 0.602 121.042 120.400 0.067 0.000 2.057 819 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 819 K C 2.145 178.780 176.600 0.058 0.000 1.049 819 K CA 1.460 57.781 56.287 0.057 0.000 0.931 819 K CB -0.474 32.045 32.500 0.033 0.000 0.714 819 K HN 0.423 nan 8.250 nan 0.000 0.440 820 G N 0.792 109.626 108.800 0.057 0.000 2.418 820 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 820 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 820 G C 1.348 176.287 174.900 0.064 0.000 1.158 820 G CA 0.447 45.573 45.100 0.043 0.000 0.771 820 G HN 0.256 nan 8.290 nan 0.000 0.545 821 F N 1.391 121.324 119.950 -0.029 0.000 2.126 821 F HA -0.031 4.496 4.527 -0.000 0.000 0.299 821 F C 2.455 178.244 175.800 -0.018 0.000 1.096 821 F CA 1.271 59.256 58.000 -0.025 0.000 1.255 821 F CB -0.124 38.860 39.000 -0.027 0.000 0.997 821 F HN 0.101 nan 8.300 nan 0.000 0.479 822 I N -0.070 120.541 120.570 0.068 0.000 2.179 822 I HA -0.327 3.843 4.170 -0.000 0.000 0.242 822 I C 2.286 178.340 176.117 -0.104 0.000 1.088 822 I CA 0.810 62.096 61.300 -0.024 0.000 1.357 822 I CB -0.489 37.551 38.000 0.066 0.000 1.051 822 I HN 0.140 nan 8.210 nan 0.000 0.409 823 I N 0.780 121.312 120.570 -0.064 0.000 2.179 823 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 823 I C 2.647 178.701 176.117 -0.105 0.000 1.088 823 I CA 1.640 62.901 61.300 -0.065 0.000 1.357 823 I CB -1.283 36.696 38.000 -0.035 0.000 1.051 823 I HN 0.266 nan 8.210 nan 0.000 0.409 824 R N 0.240 120.656 120.500 -0.140 0.000 2.096 824 R HA -0.210 4.130 4.340 -0.000 0.000 0.235 824 R C 2.213 178.381 176.300 -0.220 0.000 1.127 824 R CA 1.319 57.323 56.100 -0.160 0.000 0.968 824 R CB -0.362 29.845 30.300 -0.155 0.000 0.861 824 R HN 0.511 nan 8.270 nan 0.000 0.440 825 Q N 0.999 120.591 119.800 -0.346 0.000 2.079 825 Q HA -0.179 4.161 4.340 -0.000 0.000 0.200 825 Q C 2.233 178.125 176.000 -0.180 0.000 0.974 825 Q CA 1.331 56.931 55.803 -0.338 0.000 0.840 825 Q CB 0.014 28.455 28.738 -0.494 0.000 0.898 825 Q HN 0.197 nan 8.270 nan 0.000 0.430 826 R N -0.288 120.126 120.500 -0.143 0.000 2.083 826 R HA -0.136 4.204 4.340 -0.000 0.000 0.237 826 R C 2.162 178.420 176.300 -0.070 0.000 1.137 826 R CA 1.632 57.681 56.100 -0.084 0.000 0.951 826 R CB -0.239 30.024 30.300 -0.062 0.000 0.851 826 R HN 0.223 nan 8.270 nan 0.000 0.434 827 V N 1.893 121.763 119.914 -0.075 0.000 2.343 827 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 827 V C 2.342 178.402 176.094 -0.057 0.000 1.051 827 V CA 2.118 64.383 62.300 -0.057 0.000 1.036 827 V CB -0.829 30.961 31.823 -0.055 0.000 0.654 827 V HN 0.539 nan 8.190 nan 0.000 0.451 828 N N 0.002 118.657 118.700 -0.075 0.000 2.120 828 N HA -0.217 4.523 4.740 -0.000 0.000 0.188 828 N C 1.530 177.008 175.510 -0.054 0.000 1.024 828 N CA 1.788 54.798 53.050 -0.067 0.000 0.852 828 N CB -0.071 38.363 38.487 -0.088 0.000 1.003 828 N HN 0.456 nan 8.380 nan 0.000 0.424 829 D N 0.850 121.214 120.400 -0.059 0.000 2.144 829 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 829 D C 1.672 177.953 176.300 -0.032 0.000 0.978 829 D CA 0.895 54.869 54.000 -0.043 0.000 0.833 829 D CB -0.212 40.561 40.800 -0.044 0.000 0.961 829 D HN 0.463 nan 8.370 nan 0.000 0.470 830 E N -0.062 120.118 120.200 -0.033 0.000 2.110 830 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 830 E C 2.175 178.762 176.600 -0.021 0.000 0.988 830 E CA 0.667 57.053 56.400 -0.024 0.000 0.804 830 E CB -0.056 29.630 29.700 -0.024 0.000 0.745 830 E HN 0.270 nan 8.360 nan 0.000 0.458 831 M N 0.444 120.029 119.600 -0.025 0.000 2.175 831 M HA -0.163 4.317 4.480 -0.000 0.000 0.264 831 M C 2.065 178.354 176.300 -0.019 0.000 1.063 831 M CA 1.385 56.673 55.300 -0.021 0.000 1.119 831 M CB -0.014 32.571 32.600 -0.024 0.000 1.377 831 M HN -0.055 nan 8.290 nan 0.000 0.415 832 K N -0.323 120.064 120.400 -0.022 0.000 2.025 832 K HA -0.097 4.222 4.320 -0.000 0.000 0.207 832 K C 1.877 178.468 176.600 -0.015 0.000 1.049 832 K CA 1.220 57.495 56.287 -0.019 0.000 0.933 832 K CB -0.268 32.219 32.500 -0.022 0.000 0.714 832 K HN 0.141 nan 8.250 nan 0.000 0.438 833 V N 2.440 122.346 119.914 -0.015 0.000 2.295 833 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 833 V C 1.794 177.884 176.094 -0.006 0.000 1.049 833 V CA 1.757 64.051 62.300 -0.010 0.000 1.024 833 V CB -0.557 31.260 31.823 -0.010 0.000 0.648 833 V HN 0.343 nan 8.190 nan 0.000 0.447 834 N N -0.467 118.229 118.700 -0.007 0.000 2.120 834 N HA -0.190 4.550 4.740 -0.000 0.000 0.188 834 N C 1.909 177.418 175.510 -0.002 0.000 1.024 834 N CA 1.783 54.831 53.050 -0.004 0.000 0.852 834 N CB -0.969 37.515 38.487 -0.005 0.000 1.003 834 N HN 0.594 nan 8.380 nan 0.000 0.424 835 C N 1.177 120.474 119.300 -0.006 0.000 2.432 835 C HA 0.051 4.511 4.460 -0.000 0.000 0.277 835 C C 2.813 177.801 174.990 -0.003 0.000 1.249 835 C CA 1.229 60.244 59.018 -0.005 0.000 1.725 835 C CB -1.231 26.503 27.740 -0.010 0.000 2.028 835 C HN 0.469 nan 8.230 nan 0.000 0.477 836 A N -0.173 122.644 122.820 -0.006 0.000 1.883 836 A HA -0.144 4.175 4.320 -0.000 0.000 0.217 836 A C 2.316 179.903 177.584 0.005 0.000 1.186 836 A CA 2.700 54.733 52.037 -0.006 0.000 0.624 836 A CB -1.397 17.597 19.000 -0.009 0.000 0.822 836 A HN 0.648 nan 8.150 nan 0.000 0.444 837 T N 0.568 115.127 114.554 0.008 0.000 2.708 837 T HA -0.086 4.263 4.350 -0.000 0.000 0.266 837 T C 1.802 176.517 174.700 0.025 0.000 1.037 837 T CA 1.537 63.647 62.100 0.017 0.000 1.146 837 T CB -0.398 68.478 68.868 0.012 0.000 0.865 837 T HN 0.382 nan 8.240 nan 0.000 0.435 838 L N 0.261 121.496 121.223 0.019 0.000 2.093 838 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 838 L C 2.433 179.323 176.870 0.033 0.000 1.085 838 L CA 0.615 55.470 54.840 0.024 0.000 0.755 838 L CB -0.542 41.527 42.059 0.016 0.000 0.904 838 L HN 0.207 nan 8.230 nan 0.000 0.435 839 L N -0.158 121.081 121.223 0.026 0.000 2.056 839 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 839 L C 2.513 179.425 176.870 0.069 0.000 1.078 839 L CA 1.707 56.566 54.840 0.032 0.000 0.749 839 L CB -0.502 41.562 42.059 0.008 0.000 0.901 839 L HN 0.211 nan 8.230 nan 0.000 0.433 840 Q N -0.723 119.117 119.800 0.066 0.000 2.084 840 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 840 Q C 2.277 178.370 176.000 0.155 0.000 0.978 840 Q CA 1.696 57.568 55.803 0.114 0.000 0.844 840 Q CB -0.384 28.398 28.738 0.073 0.000 0.898 840 Q HN 0.664 nan 8.270 nan 0.000 0.426 841 A N 0.995 123.873 122.820 0.097 0.000 1.902 841 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 841 A C 2.283 179.924 177.584 0.094 0.000 1.181 841 A CA 1.593 53.679 52.037 0.082 0.000 0.623 841 A CB -0.846 18.188 19.000 0.056 0.000 0.818 841 A HN 0.400 nan 8.150 nan 0.000 0.443 842 A N -1.357 121.523 122.820 0.100 0.000 1.902 842 A HA -0.098 4.221 4.320 -0.000 0.000 0.217 842 A C 2.144 179.810 177.584 0.136 0.000 1.181 842 A CA 1.682 53.786 52.037 0.111 0.000 0.623 842 A CB -0.833 18.203 19.000 0.060 0.000 0.818 842 A HN 0.791 nan 8.150 nan 0.000 0.443 843 Y N 0.644 120.962 120.300 0.029 0.000 2.145 843 Y HA -0.203 4.347 4.550 -0.001 0.000 0.286 843 Y C 2.451 178.395 175.900 0.073 0.000 1.145 843 Y CA 2.063 60.183 58.100 0.033 0.000 1.148 843 Y CB -0.342 38.124 38.460 0.011 0.000 0.981 843 Y HN 0.238 nan 8.280 nan 0.000 0.507 844 R N -0.172 120.265 120.500 -0.105 0.000 2.081 844 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 844 R C 2.603 178.826 176.300 -0.130 0.000 1.131 844 R CA 1.176 57.164 56.100 -0.186 0.000 0.960 844 R CB -1.024 29.278 30.300 0.004 0.000 0.856 844 R HN 0.546 nan 8.270 nan 0.000 0.436 845 G N 0.269 109.056 108.800 -0.020 0.000 2.459 845 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 845 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 845 G C 0.953 175.843 174.900 -0.017 0.000 1.183 845 G CA 1.117 46.219 45.100 0.003 0.000 0.776 845 G HN 0.333 nan 8.290 nan 0.000 0.552 846 H N -0.016 119.001 119.070 -0.088 0.000 2.352 846 H HA -0.035 4.521 4.556 -0.000 0.000 0.299 846 H C 2.949 178.205 175.328 -0.121 0.000 1.097 846 H CA 1.601 57.603 56.048 -0.076 0.000 1.311 846 H CB -0.196 29.536 29.762 -0.051 0.000 1.377 846 H HN 0.394 nan 8.280 nan 0.000 0.504 847 S N -0.292 115.312 115.700 -0.160 0.000 2.359 847 S HA -0.129 4.340 4.470 -0.000 0.000 0.224 847 S C 2.169 176.695 174.600 -0.123 0.000 1.035 847 S CA 1.222 59.278 58.200 -0.241 0.000 1.018 847 S CB -0.266 62.569 63.200 -0.609 0.000 0.876 847 S HN 0.262 nan 8.310 nan 0.000 0.448 848 I N 1.794 122.297 120.570 -0.111 0.000 2.179 848 I HA -0.128 4.042 4.170 -0.000 0.000 0.242 848 I C 2.671 178.777 176.117 -0.019 0.000 1.088 848 I CA 1.493 62.755 61.300 -0.063 0.000 1.357 848 I CB -1.329 36.642 38.000 -0.049 0.000 1.051 848 I HN 0.389 nan 8.210 nan 0.000 0.409 849 R N 0.593 121.112 120.500 0.031 0.000 2.081 849 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 849 R C 2.354 178.785 176.300 0.217 0.000 1.131 849 R CA 1.565 57.777 56.100 0.188 0.000 0.960 849 R CB -0.452 29.907 30.300 0.097 0.000 0.856 849 R HN 0.364 nan 8.270 nan 0.000 0.436 850 A N 1.568 124.439 122.820 0.085 0.000 1.940 850 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 850 A C 1.739 179.358 177.584 0.059 0.000 1.176 850 A CA 1.495 53.580 52.037 0.080 0.000 0.631 850 A CB -0.375 18.654 19.000 0.048 0.000 0.814 850 A HN 0.289 nan 8.150 nan 0.000 0.446 851 N N -0.296 118.410 118.700 0.010 0.000 2.376 851 N HA -0.040 4.700 4.740 -0.000 0.000 0.177 851 N C 1.637 177.096 175.510 -0.085 0.000 1.024 851 N CA 1.299 54.333 53.050 -0.028 0.000 0.893 851 N CB -0.046 38.418 38.487 -0.039 0.000 0.980 851 N HN 0.296 nan 8.380 nan 0.000 0.439 852 V N 0.676 120.493 119.914 -0.162 0.000 2.488 852 V HA -0.029 4.091 4.120 -0.000 0.000 0.246 852 V C 0.783 176.552 176.094 -0.541 0.000 1.046 852 V CA 1.233 63.282 62.300 -0.418 0.000 1.053 852 V CB -0.294 31.120 31.823 -0.682 0.000 0.679 852 V HN -0.004 nan 8.190 nan 0.000 0.458 853 F N 0.000 119.932 119.950 -0.030 0.000 2.286 853 F HA 0.000 4.527 4.527 0.000 0.000 0.279 853 F CA 0.000 57.985 58.000 -0.026 0.000 1.383 853 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 853 F HN 0.000 nan 8.300 nan 0.000 0.574