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 3dvk_1_B DATA FIRST_RESID 1815 DATA SEQUENCE GHMGKIYAAM MIMDYYKQSK VKK 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 1815 G HA2 0.000 nan 3.960 nan 0.000 0.244 1815 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 1815 G C 0.000 174.969 174.900 0.114 0.000 0.946 1815 G CA 0.000 45.139 45.100 0.065 0.000 0.502 1816 H N -1.282 117.763 119.070 -0.042 0.000 3.141 1816 H HA -0.168 4.379 4.556 -0.015 0.000 0.260 1816 H C 1.882 177.131 175.328 -0.131 0.000 1.132 1816 H CA 1.474 57.483 56.048 -0.066 0.000 1.171 1816 H CB -0.880 28.851 29.762 -0.052 0.000 1.274 1816 H HN 0.344 nan 8.280 nan 0.000 0.329 1817 M N -1.002 118.519 119.600 -0.133 0.000 2.509 1817 M HA 0.177 4.648 4.480 -0.015 0.000 0.250 1817 M C 2.565 178.557 176.300 -0.514 0.000 1.132 1817 M CA 1.145 56.176 55.300 -0.448 0.000 1.080 1817 M CB -0.471 31.706 32.600 -0.706 0.000 1.408 1817 M HN 0.458 nan 8.290 nan 0.000 0.484 1818 G N 1.656 110.357 108.800 -0.165 0.000 2.529 1818 G HA2 -0.253 3.698 3.960 -0.015 0.000 0.219 1818 G HA3 -0.253 3.698 3.960 -0.015 0.000 0.219 1818 G C 1.772 176.663 174.900 -0.014 0.000 1.177 1818 G CA 0.873 45.971 45.100 -0.004 0.000 0.773 1818 G HN 0.423 nan 8.290 nan 0.000 0.573 1819 K N -0.150 120.220 120.400 -0.051 0.000 2.097 1819 K HA 0.088 4.399 4.320 -0.015 0.000 0.205 1819 K C 2.500 179.077 176.600 -0.037 0.000 1.050 1819 K CA 0.749 57.019 56.287 -0.029 0.000 0.938 1819 K CB -0.201 32.285 32.500 -0.023 0.000 0.718 1819 K HN 0.344 nan 8.250 nan 0.000 0.442 1820 I N 0.383 120.889 120.570 -0.106 0.000 2.163 1820 I HA -0.319 3.842 4.170 -0.015 0.000 0.243 1820 I C 2.095 178.198 176.117 -0.024 0.000 1.085 1820 I CA 1.428 62.661 61.300 -0.112 0.000 1.347 1820 I CB -0.362 37.503 38.000 -0.226 0.000 1.044 1820 I HN 0.079 nan 8.210 nan 0.000 0.408 1821 Y N 0.753 121.060 120.300 0.013 0.000 2.145 1821 Y HA -0.226 4.314 4.550 -0.016 0.000 0.286 1821 Y C 2.649 178.554 175.900 0.009 0.000 1.145 1821 Y CA 0.848 58.955 58.100 0.012 0.000 1.148 1821 Y CB -1.372 37.092 38.460 0.007 0.000 0.981 1821 Y HN 0.134 nan 8.280 nan 0.000 0.507 1822 A N 0.009 122.920 122.820 0.152 0.000 1.908 1822 A HA -0.124 4.188 4.320 -0.015 0.000 0.218 1822 A C 2.498 180.114 177.584 0.053 0.000 1.181 1822 A CA 2.051 54.132 52.037 0.073 0.000 0.627 1822 A CB -1.182 17.838 19.000 0.034 0.000 0.818 1822 A HN 0.394 nan 8.150 nan 0.000 0.445 1823 A N -1.613 121.236 122.820 0.048 0.000 1.930 1823 A HA -0.005 4.306 4.320 -0.015 0.000 0.217 1823 A C 2.107 179.730 177.584 0.065 0.000 1.175 1823 A CA 2.005 54.066 52.037 0.040 0.000 0.627 1823 A CB -0.424 18.590 19.000 0.023 0.000 0.815 1823 A HN 0.434 nan 8.150 nan 0.000 0.443 1824 M N -0.947 118.704 119.600 0.085 0.000 2.067 1824 M HA -0.096 4.376 4.480 -0.015 0.000 0.260 1824 M C 2.196 178.560 176.300 0.107 0.000 1.069 1824 M CA 1.783 57.143 55.300 0.100 0.000 1.117 1824 M CB -0.605 32.073 32.600 0.131 0.000 1.334 1824 M HN 0.533 nan 8.290 nan 0.000 0.407 1825 M N -0.628 119.038 119.600 0.110 0.000 2.073 1825 M HA -0.222 4.250 4.480 -0.015 0.000 0.258 1825 M C 2.200 178.585 176.300 0.141 0.000 1.070 1825 M CA 2.026 57.393 55.300 0.112 0.000 1.103 1825 M CB -1.060 31.587 32.600 0.079 0.000 1.321 1825 M HN 0.330 nan 8.290 nan 0.000 0.405 1826 I N 0.566 121.193 120.570 0.094 0.000 2.361 1826 I HA -0.274 3.887 4.170 -0.015 0.000 0.251 1826 I C 2.363 178.600 176.117 0.199 0.000 1.133 1826 I CA 1.186 62.551 61.300 0.109 0.000 1.413 1826 I CB -0.362 37.651 38.000 0.021 0.000 1.073 1826 I HN 0.363 nan 8.210 nan 0.000 0.424 1827 M N 0.349 120.045 119.600 0.159 0.000 2.086 1827 M HA -0.221 4.250 4.480 -0.015 0.000 0.261 1827 M C 1.911 178.328 176.300 0.196 0.000 1.067 1827 M CA 2.174 57.584 55.300 0.183 0.000 1.116 1827 M CB -0.548 32.128 32.600 0.126 0.000 1.348 1827 M HN 0.362 nan 8.290 nan 0.000 0.407 1828 D N -1.588 118.907 120.400 0.158 0.000 2.178 1828 D HA -0.202 4.429 4.640 -0.015 0.000 0.202 1828 D C 1.838 178.220 176.300 0.136 0.000 0.974 1828 D CA 1.166 55.237 54.000 0.118 0.000 0.841 1828 D CB -0.205 40.651 40.800 0.093 0.000 0.953 1828 D HN 0.492 nan 8.370 nan 0.000 0.478 1829 Y N -0.341 120.002 120.300 0.073 0.000 2.070 1829 Y HA -0.251 4.293 4.550 -0.011 0.000 0.279 1829 Y C 2.096 178.058 175.900 0.103 0.000 1.134 1829 Y CA 2.113 60.257 58.100 0.073 0.000 1.113 1829 Y CB -0.916 37.590 38.460 0.076 0.000 0.981 1829 Y HN 0.048 nan 8.280 nan 0.000 0.487 1830 Y N 1.254 121.683 120.300 0.214 0.000 2.132 1830 Y HA -0.389 4.160 4.550 -0.002 0.000 0.280 1830 Y C 2.431 178.352 175.900 0.035 0.000 1.193 1830 Y CA 3.069 61.235 58.100 0.109 0.000 1.157 1830 Y CB -1.027 37.489 38.460 0.092 0.000 0.966 1830 Y HN 0.132 nan 8.280 nan 0.000 0.511 1831 K N -0.380 119.974 120.400 -0.077 0.000 2.057 1831 K HA -0.106 4.206 4.320 -0.015 0.000 0.206 1831 K C 2.154 178.657 176.600 -0.162 0.000 1.050 1831 K CA 2.075 58.252 56.287 -0.185 0.000 0.935 1831 K CB -1.710 30.753 32.500 -0.063 0.000 0.715 1831 K HN 0.638 nan 8.250 nan 0.000 0.439 1832 Q N 0.150 119.875 119.800 -0.126 0.000 2.369 1832 Q HA 0.063 4.395 4.340 -0.015 0.000 0.206 1832 Q C 2.357 178.238 176.000 -0.197 0.000 0.963 1832 Q CA 1.714 57.421 55.803 -0.161 0.000 0.894 1832 Q CB -0.789 27.838 28.738 -0.186 0.000 0.965 1832 Q HN 0.737 nan 8.270 nan 0.000 0.475 1833 S N 0.000 115.584 115.700 -0.195 0.000 2.338 1833 S HA -0.177 4.284 4.470 -0.015 0.000 0.218 1833 S C 2.081 176.606 174.600 -0.125 0.000 1.032 1833 S CA 1.594 59.709 58.200 -0.141 0.000 0.999 1833 S CB -0.165 63.022 63.200 -0.023 0.000 0.905 1833 S HN 0.714 nan 8.310 nan 0.000 0.439 1834 K N 0.255 120.548 120.400 -0.179 0.000 2.074 1834 K HA -0.094 4.217 4.320 -0.015 0.000 0.209 1834 K C 2.023 178.553 176.600 -0.117 0.000 1.048 1834 K CA 1.630 57.817 56.287 -0.166 0.000 0.926 1834 K CB -0.446 31.897 32.500 -0.261 0.000 0.713 1834 K HN 0.261 nan 8.250 nan 0.000 0.444 1835 V N 1.658 121.501 119.914 -0.119 0.000 2.295 1835 V HA -0.249 3.863 4.120 -0.015 0.000 0.246 1835 V C 1.745 177.795 176.094 -0.074 0.000 1.049 1835 V CA 1.710 63.957 62.300 -0.088 0.000 1.024 1835 V CB -0.323 31.448 31.823 -0.087 0.000 0.648 1835 V HN 0.289 nan 8.190 nan 0.000 0.447 1836 K N 0.403 120.753 120.400 -0.083 0.000 2.589 1836 K HA 0.249 4.561 4.320 -0.015 0.000 0.192 1836 K C 0.424 176.993 176.600 -0.051 0.000 1.029 1836 K CA 0.787 57.032 56.287 -0.069 0.000 1.031 1836 K CB -0.165 32.282 32.500 -0.088 0.000 0.821 1836 K HN 0.590 nan 8.250 nan 0.000 0.502 1837 K N 0.000 120.371 120.400 -0.048 0.000 2.780 1837 K HA 0.000 4.311 4.320 -0.015 0.000 0.191 1837 K CA 0.000 56.268 56.287 -0.031 0.000 0.838 1837 K CB 0.000 nan 32.500 nan 0.000 1.064 1837 K HN 0.000 nan 8.250 nan 0.000 0.543