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 1dee_1_G DATA FIRST_RESID 1806 DATA SEQUENCE DQQSAFYEIL NMPNLNEAQR NGFIQSLKDD PSQSTNVLGE AKKLNESQAP DATA SEQUENCE K 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 1806 D HA 0.000 nan 4.640 nan 0.000 0.175 1806 D C 0.000 176.340 176.300 0.067 0.000 2.045 1806 D CA 0.000 54.026 54.000 0.043 0.000 0.868 1806 D CB 0.000 40.819 40.800 0.031 0.000 0.688 1807 Q N 1.232 121.073 119.800 0.069 0.000 1.975 1807 Q HA -0.194 4.146 4.340 -0.000 0.000 0.205 1807 Q C 2.100 178.190 176.000 0.150 0.000 0.990 1807 Q CA 2.206 58.067 55.803 0.095 0.000 0.845 1807 Q CB -0.168 28.614 28.738 0.073 0.000 0.913 1807 Q HN 0.508 nan 8.270 nan 0.000 0.420 1808 Q N -0.500 119.378 119.800 0.130 0.000 2.297 1808 Q HA -0.120 4.220 4.340 -0.000 0.000 0.208 1808 Q C 2.000 178.186 176.000 0.311 0.000 0.981 1808 Q CA 1.455 57.375 55.803 0.194 0.000 0.876 1808 Q CB -0.043 28.761 28.738 0.108 0.000 0.921 1808 Q HN 0.227 nan 8.270 nan 0.000 0.446 1809 S N -1.036 114.779 115.700 0.193 0.000 2.395 1809 S HA 0.000 4.470 4.470 -0.000 0.000 0.225 1809 S C 1.801 176.524 174.600 0.205 0.000 1.027 1809 S CA 0.783 59.086 58.200 0.172 0.000 0.965 1809 S CB -0.153 63.096 63.200 0.082 0.000 0.812 1809 S HN 0.546 nan 8.310 nan 0.000 0.482 1810 A N 0.846 123.766 122.820 0.167 0.000 1.877 1810 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 1810 A C 1.929 179.597 177.584 0.139 0.000 1.186 1810 A CA 1.571 53.677 52.037 0.114 0.000 0.620 1810 A CB -1.221 17.827 19.000 0.081 0.000 0.822 1810 A HN 0.655 nan 8.150 nan 0.000 0.443 1811 F N -0.621 119.360 119.950 0.051 0.000 2.115 1811 F HA -0.306 4.221 4.527 -0.000 0.000 0.300 1811 F C 2.079 177.808 175.800 -0.118 0.000 1.092 1811 F CA 2.208 60.185 58.000 -0.038 0.000 1.245 1811 F CB -0.265 38.692 39.000 -0.073 0.000 0.995 1811 F HN 0.335 nan 8.300 nan 0.000 0.481 1812 Y N 0.020 120.470 120.300 0.249 0.000 2.243 1812 Y HA -0.106 4.444 4.550 0.000 0.000 0.293 1812 Y C 2.550 178.458 175.900 0.013 0.000 1.124 1812 Y CA 1.323 59.507 58.100 0.141 0.000 1.159 1812 Y CB -0.719 37.839 38.460 0.162 0.000 1.008 1812 Y HN 0.015 nan 8.280 nan 0.000 0.527 1813 E N 0.493 120.781 120.200 0.148 0.000 2.058 1813 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 1813 E C 2.139 178.724 176.600 -0.025 0.000 0.997 1813 E CA 1.469 57.900 56.400 0.051 0.000 0.801 1813 E CB -0.273 29.445 29.700 0.030 0.000 0.746 1813 E HN 0.482 nan 8.360 nan 0.000 0.450 1814 I N 0.777 121.300 120.570 -0.078 0.000 2.353 1814 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 1814 I C 2.673 178.697 176.117 -0.156 0.000 1.119 1814 I CA 0.538 61.762 61.300 -0.127 0.000 1.417 1814 I CB -0.326 37.584 38.000 -0.150 0.000 1.078 1814 I HN 0.110 nan 8.210 nan 0.000 0.421 1815 L N 0.970 122.039 121.223 -0.256 0.000 2.127 1815 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 1815 L C 1.866 178.664 176.870 -0.120 0.000 1.089 1815 L CA 1.571 56.241 54.840 -0.284 0.000 0.757 1815 L CB -0.304 41.501 42.059 -0.422 0.000 0.899 1815 L HN 0.406 nan 8.230 nan 0.000 0.434 1816 N N -0.892 117.773 118.700 -0.058 0.000 2.280 1816 N HA 0.083 4.823 4.740 -0.000 0.000 0.192 1816 N C 0.265 175.765 175.510 -0.016 0.000 1.109 1816 N CA -0.029 53.013 53.050 -0.014 0.000 0.855 1816 N CB 0.343 38.847 38.487 0.028 0.000 0.974 1816 N HN 0.312 nan 8.380 nan 0.000 0.482 1817 M N 2.669 122.250 119.600 -0.030 0.000 2.390 1817 M HA 0.020 4.500 4.480 -0.000 0.000 0.353 1817 M C -1.256 175.036 176.300 -0.013 0.000 1.623 1817 M CA -0.576 54.710 55.300 -0.023 0.000 1.065 1817 M CB 0.639 33.218 32.600 -0.035 0.000 2.025 1817 M HN -0.099 nan 8.290 nan 0.000 0.461 1818 P HA -0.014 nan 4.420 nan 0.000 0.245 1818 P C -0.091 177.210 177.300 0.001 0.000 1.212 1818 P CA 0.990 64.089 63.100 -0.002 0.000 0.774 1818 P CB 0.286 31.986 31.700 -0.001 0.000 0.999 1819 N N -0.726 117.976 118.700 0.003 0.000 2.210 1819 N HA 0.152 4.892 4.740 -0.000 0.000 0.203 1819 N C 0.592 176.113 175.510 0.020 0.000 1.175 1819 N CA 0.060 53.115 53.050 0.009 0.000 0.894 1819 N CB 0.482 38.974 38.487 0.008 0.000 1.041 1819 N HN 0.211 nan 8.380 nan 0.000 0.506 1820 L N 1.930 123.169 121.223 0.027 0.000 2.350 1820 L HA 0.249 4.589 4.340 -0.000 0.000 0.275 1820 L C 0.542 177.428 176.870 0.027 0.000 1.099 1820 L CA -0.744 54.126 54.840 0.050 0.000 0.808 1820 L CB 0.786 42.899 42.059 0.090 0.000 1.149 1820 L HN 0.167 nan 8.230 nan 0.000 0.442 1821 N N 0.173 118.885 118.700 0.020 0.000 2.476 1821 N HA 0.095 4.835 4.740 -0.000 0.000 0.275 1821 N C 0.488 175.995 175.510 -0.005 0.000 1.190 1821 N CA -0.646 52.406 53.050 0.003 0.000 0.977 1821 N CB 0.959 39.444 38.487 -0.003 0.000 1.200 1821 N HN 0.545 nan 8.380 nan 0.000 0.515 1822 E N 0.345 120.537 120.200 -0.014 0.000 2.136 1822 E HA -0.341 4.008 4.350 -0.000 0.000 0.202 1822 E C 1.825 178.406 176.600 -0.031 0.000 1.019 1822 E CA 2.138 58.525 56.400 -0.022 0.000 0.819 1822 E CB -0.373 29.314 29.700 -0.021 0.000 0.739 1822 E HN 0.715 nan 8.360 nan 0.000 0.458 1823 A N 0.979 123.778 122.820 -0.035 0.000 1.883 1823 A HA -0.302 4.018 4.320 -0.000 0.000 0.217 1823 A C 2.095 179.630 177.584 -0.082 0.000 1.186 1823 A CA 1.839 53.845 52.037 -0.053 0.000 0.624 1823 A CB -0.520 18.450 19.000 -0.050 0.000 0.822 1823 A HN 0.218 nan 8.150 nan 0.000 0.444 1824 Q N -1.155 118.601 119.800 -0.073 0.000 2.046 1824 Q HA -0.152 4.188 4.340 -0.000 0.000 0.200 1824 Q C 2.421 178.391 176.000 -0.049 0.000 0.975 1824 Q CA 1.291 57.023 55.803 -0.119 0.000 0.836 1824 Q CB -0.284 28.443 28.738 -0.019 0.000 0.896 1824 Q HN 0.630 nan 8.270 nan 0.000 0.428 1825 R N 1.139 121.658 120.500 0.033 0.000 2.096 1825 R HA -0.193 4.147 4.340 -0.000 0.000 0.240 1825 R C 1.370 177.667 176.300 -0.005 0.000 1.139 1825 R CA 1.844 57.973 56.100 0.049 0.000 0.952 1825 R CB -0.360 29.933 30.300 -0.012 0.000 0.854 1825 R HN 0.285 nan 8.270 nan 0.000 0.436 1826 N N 0.013 118.688 118.700 -0.043 0.000 2.166 1826 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 1826 N C 1.727 177.205 175.510 -0.054 0.000 1.019 1826 N CA 1.432 54.452 53.050 -0.050 0.000 0.856 1826 N CB -0.770 37.690 38.487 -0.046 0.000 0.993 1826 N HN 0.445 nan 8.380 nan 0.000 0.426 1827 G N 0.374 109.107 108.800 -0.111 0.000 2.453 1827 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.215 1827 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.215 1827 G C 1.221 176.045 174.900 -0.126 0.000 1.201 1827 G CA 0.366 45.360 45.100 -0.177 0.000 0.784 1827 G HN 0.165 nan 8.290 nan 0.000 0.545 1828 F N 0.956 120.882 119.950 -0.041 0.000 2.161 1828 F HA 0.019 4.546 4.527 0.000 0.000 0.300 1828 F C 2.638 178.412 175.800 -0.043 0.000 1.089 1828 F CA 0.618 58.594 58.000 -0.039 0.000 1.282 1828 F CB -0.425 38.545 39.000 -0.049 0.000 1.010 1828 F HN 0.065 nan 8.300 nan 0.000 0.485 1829 I N -0.810 119.826 120.570 0.109 0.000 2.315 1829 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 1829 I C 2.562 178.722 176.117 0.071 0.000 1.117 1829 I CA 0.920 62.237 61.300 0.028 0.000 1.404 1829 I CB -0.440 37.491 38.000 -0.116 0.000 1.071 1829 I HN 0.122 nan 8.210 nan 0.000 0.419 1830 Q N 0.494 120.321 119.800 0.045 0.000 2.096 1830 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 1830 Q C 2.440 178.472 176.000 0.054 0.000 0.982 1830 Q CA 1.763 57.590 55.803 0.041 0.000 0.850 1830 Q CB -0.262 28.481 28.738 0.008 0.000 0.901 1830 Q HN 0.413 nan 8.270 nan 0.000 0.422 1831 S N 0.751 116.489 115.700 0.064 0.000 2.382 1831 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 1831 S C 2.020 176.670 174.600 0.083 0.000 1.027 1831 S CA 0.706 58.950 58.200 0.074 0.000 0.991 1831 S CB -0.185 63.077 63.200 0.104 0.000 0.823 1831 S HN 0.341 nan 8.310 nan 0.000 0.469 1832 L N 1.056 122.340 121.223 0.101 0.000 2.191 1832 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 1832 L C 2.494 179.419 176.870 0.092 0.000 1.103 1832 L CA 1.175 56.078 54.840 0.104 0.000 0.769 1832 L CB -0.372 41.770 42.059 0.138 0.000 0.908 1832 L HN 0.277 nan 8.230 nan 0.000 0.438 1833 K N -0.059 120.394 120.400 0.088 0.000 2.128 1833 K HA -0.111 4.209 4.320 -0.000 0.000 0.202 1833 K C 1.557 178.186 176.600 0.048 0.000 1.050 1833 K CA 0.894 57.222 56.287 0.068 0.000 0.966 1833 K CB 0.165 32.707 32.500 0.069 0.000 0.759 1833 K HN 0.077 nan 8.250 nan 0.000 0.454 1834 D N 0.985 121.412 120.400 0.045 0.000 2.123 1834 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 1834 D C 0.171 176.490 176.300 0.032 0.000 0.992 1834 D CA 1.326 55.346 54.000 0.033 0.000 0.833 1834 D CB 0.129 40.947 40.800 0.030 0.000 0.954 1834 D HN 0.194 nan 8.370 nan 0.000 0.455 1835 D N -1.883 118.541 120.400 0.039 0.000 2.411 1835 D HA 0.072 4.712 4.640 -0.000 0.000 0.239 1835 D C -2.098 174.227 176.300 0.042 0.000 1.307 1835 D CA -1.393 52.629 54.000 0.036 0.000 0.930 1835 D CB 1.461 42.280 40.800 0.033 0.000 1.395 1835 D HN -0.090 nan 8.370 nan 0.000 0.536 1836 P HA -0.140 nan 4.420 nan 0.000 0.218 1836 P C 1.304 178.627 177.300 0.038 0.000 1.148 1836 P CA 0.691 63.818 63.100 0.045 0.000 0.822 1836 P CB 0.360 32.084 31.700 0.039 0.000 0.784 1837 S N 0.394 116.112 115.700 0.031 0.000 2.402 1837 S HA -0.164 4.306 4.470 -0.000 0.000 0.233 1837 S C 1.736 176.352 174.600 0.027 0.000 1.030 1837 S CA 1.132 59.348 58.200 0.026 0.000 1.003 1837 S CB -0.736 62.477 63.200 0.021 0.000 0.813 1837 S HN 0.290 nan 8.310 nan 0.000 0.477 1838 Q N 0.903 120.723 119.800 0.032 0.000 2.322 1838 Q HA 0.288 4.628 4.340 -0.000 0.000 0.203 1838 Q C 1.670 177.691 176.000 0.035 0.000 0.923 1838 Q CA -0.023 55.800 55.803 0.033 0.000 0.949 1838 Q CB -0.212 28.550 28.738 0.040 0.000 1.039 1838 Q HN 0.439 nan 8.270 nan 0.000 0.496 1839 S N 0.413 116.135 115.700 0.037 0.000 2.365 1839 S HA -0.186 4.284 4.470 -0.000 0.000 0.225 1839 S C 2.001 176.611 174.600 0.017 0.000 1.039 1839 S CA 1.968 60.191 58.200 0.038 0.000 1.033 1839 S CB -0.204 63.024 63.200 0.048 0.000 0.887 1839 S HN 0.533 nan 8.310 nan 0.000 0.447 1840 T N 1.588 116.149 114.554 0.013 0.000 2.746 1840 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 1840 T C 1.531 176.223 174.700 -0.012 0.000 1.039 1840 T CA 1.864 63.964 62.100 -0.000 0.000 1.142 1840 T CB -0.553 68.317 68.868 0.003 0.000 0.866 1840 T HN 0.441 nan 8.240 nan 0.000 0.444 1841 N N 0.604 119.303 118.700 -0.001 0.000 2.058 1841 N HA -0.049 4.691 4.740 -0.000 0.000 0.191 1841 N C 1.943 177.445 175.510 -0.014 0.000 1.037 1841 N CA 1.334 54.384 53.050 -0.001 0.000 0.848 1841 N CB -0.691 37.806 38.487 0.017 0.000 1.021 1841 N HN 0.194 nan 8.380 nan 0.000 0.422 1842 V N 1.019 120.935 119.914 0.003 0.000 2.282 1842 V HA -0.205 3.915 4.120 -0.000 0.000 0.249 1842 V C 2.240 178.229 176.094 -0.175 0.000 1.057 1842 V CA 1.375 63.675 62.300 -0.001 0.000 1.032 1842 V CB -0.669 31.196 31.823 0.070 0.000 0.645 1842 V HN 0.275 nan 8.190 nan 0.000 0.447 1843 L N 1.216 122.360 121.223 -0.132 0.000 2.042 1843 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 1843 L C 2.322 179.069 176.870 -0.206 0.000 1.076 1843 L CA 2.451 57.183 54.840 -0.180 0.000 0.749 1843 L CB -1.415 40.593 42.059 -0.085 0.000 0.893 1843 L HN 0.275 nan 8.230 nan 0.000 0.432 1844 G N -1.025 107.696 108.800 -0.132 0.000 2.514 1844 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 1844 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 1844 G C 1.423 176.236 174.900 -0.146 0.000 1.198 1844 G CA 0.710 45.747 45.100 -0.105 0.000 0.780 1844 G HN 0.426 nan 8.290 nan 0.000 0.565 1845 E N 0.862 120.970 120.200 -0.153 0.000 2.160 1845 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 1845 E C 2.868 179.240 176.600 -0.380 0.000 0.991 1845 E CA 0.991 57.311 56.400 -0.133 0.000 0.810 1845 E CB -0.476 29.254 29.700 0.051 0.000 0.742 1845 E HN 0.381 nan 8.360 nan 0.000 0.466 1846 A N 2.202 124.520 122.820 -0.838 0.000 1.855 1846 A HA -0.227 4.093 4.320 -0.000 0.000 0.215 1846 A C 2.108 179.443 177.584 -0.415 0.000 1.191 1846 A CA 2.166 53.520 52.037 -1.138 0.000 0.613 1846 A CB -0.422 17.947 19.000 -1.051 0.000 0.829 1846 A HN 0.317 nan 8.150 nan 0.000 0.442 1847 K N -0.107 120.131 120.400 -0.270 0.000 2.155 1847 K HA -0.072 4.248 4.320 -0.000 0.000 0.203 1847 K C 1.963 178.511 176.600 -0.087 0.000 1.052 1847 K CA 1.434 57.638 56.287 -0.139 0.000 0.948 1847 K CB -0.269 32.169 32.500 -0.104 0.000 0.728 1847 K HN 0.411 nan 8.250 nan 0.000 0.448 1848 K N 1.435 121.783 120.400 -0.087 0.000 2.097 1848 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 1848 K C 2.073 178.668 176.600 -0.010 0.000 1.049 1848 K CA 0.837 57.101 56.287 -0.038 0.000 0.933 1848 K CB -0.017 32.466 32.500 -0.028 0.000 0.717 1848 K HN 0.261 nan 8.250 nan 0.000 0.442 1849 L N 0.917 122.140 121.223 -0.000 0.000 2.095 1849 L HA -0.142 4.198 4.340 -0.000 0.000 0.204 1849 L C 2.173 179.065 176.870 0.037 0.000 1.080 1849 L CA 1.467 56.343 54.840 0.060 0.000 0.759 1849 L CB -0.427 41.738 42.059 0.178 0.000 0.914 1849 L HN 0.343 nan 8.230 nan 0.000 0.439 1850 N N 0.145 118.848 118.700 0.006 0.000 2.149 1850 N HA -0.289 4.451 4.740 -0.000 0.000 0.188 1850 N C 1.661 177.170 175.510 -0.001 0.000 1.019 1850 N CA 1.795 54.846 53.050 0.002 0.000 0.857 1850 N CB 0.106 38.578 38.487 -0.025 0.000 0.997 1850 N HN 0.497 nan 8.380 nan 0.000 0.426 1851 E N -0.447 119.748 120.200 -0.008 0.000 2.208 1851 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 1851 E C 1.633 178.234 176.600 0.002 0.000 0.988 1851 E CA 1.404 57.801 56.400 -0.005 0.000 0.828 1851 E CB -0.533 29.160 29.700 -0.010 0.000 0.763 1851 E HN 0.383 nan 8.360 nan 0.000 0.478 1852 S N 0.168 115.872 115.700 0.007 0.000 2.481 1852 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 1852 S C 1.451 176.058 174.600 0.011 0.000 0.996 1852 S CA 0.641 58.847 58.200 0.011 0.000 0.942 1852 S CB -0.254 62.955 63.200 0.016 0.000 0.768 1852 S HN 0.316 nan 8.310 nan 0.000 0.520 1853 Q N 0.990 120.798 119.800 0.013 0.000 2.201 1853 Q HA 0.525 4.865 4.340 -0.000 0.000 0.236 1853 Q C -0.130 175.875 176.000 0.008 0.000 0.857 1853 Q CA -0.360 55.451 55.803 0.012 0.000 1.025 1853 Q CB 0.718 29.466 28.738 0.018 0.000 1.124 1853 Q HN 0.577 nan 8.270 nan 0.000 0.473 1854 A N 2.417 125.241 122.820 0.005 0.000 2.340 1854 A HA 0.552 4.872 4.320 -0.000 0.000 0.268 1854 A C -1.662 175.923 177.584 0.002 0.000 1.100 1854 A CA -0.955 51.084 52.037 0.003 0.000 0.803 1854 A CB 0.122 19.122 19.000 0.001 0.000 1.043 1854 A HN 0.128 nan 8.150 nan 0.000 0.488 1855 P HA 0.713 nan 4.420 nan 0.000 0.302 1855 P C -0.790 176.510 177.300 0.001 0.000 1.307 1855 P CA -0.338 62.763 63.100 0.002 0.000 0.754 1855 P CB 0.816 32.517 31.700 0.002 0.000 1.298 1856 K N 0.000 120.401 120.400 0.001 0.000 2.780 1856 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1856 K CA 0.000 56.287 56.287 0.001 0.000 0.838 1856 K CB 0.000 32.500 32.500 0.001 0.000 1.064 1856 K HN 0.000 nan 8.250 nan 0.000 0.543