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 3dvj_1_B DATA FIRST_RESID 1853 DATA SEQUENCE TVGKVYAALM IFDFYKQNKT S 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 1853 T HA 0.000 nan 4.350 nan 0.000 0.228 1853 T C 0.000 174.709 174.700 0.015 0.000 1.109 1853 T CA 0.000 62.103 62.100 0.005 0.000 1.349 1853 T CB 0.000 68.869 68.868 0.001 0.000 0.612 1854 V N 2.864 122.785 119.914 0.012 0.000 3.026 1854 V HA 0.146 4.249 4.120 -0.028 0.000 0.265 1854 V C 2.856 178.986 176.094 0.061 0.000 1.121 1854 V CA 2.131 64.448 62.300 0.029 0.000 1.142 1854 V CB -1.283 30.551 31.823 0.017 0.000 0.730 1854 V HN 0.827 nan 8.190 nan 0.000 0.503 1855 G N -0.081 108.742 108.800 0.040 0.000 2.470 1855 G HA2 -0.195 3.748 3.960 -0.028 0.000 0.220 1855 G HA3 -0.195 3.748 3.960 -0.028 0.000 0.220 1855 G C 1.610 176.590 174.900 0.133 0.000 1.121 1855 G CA 0.484 45.633 45.100 0.082 0.000 0.766 1855 G HN 0.482 nan 8.290 nan 0.000 0.553 1856 K N 0.093 120.540 120.400 0.079 0.000 1.978 1856 K HA -0.071 4.232 4.320 -0.028 0.000 0.214 1856 K C 2.564 179.204 176.600 0.067 0.000 1.049 1856 K CA 1.368 57.693 56.287 0.062 0.000 0.939 1856 K CB -0.675 31.845 32.500 0.035 0.000 0.721 1856 K HN 0.172 nan 8.250 nan 0.000 0.441 1857 V N 1.155 121.105 119.914 0.061 0.000 2.231 1857 V HA -0.331 3.773 4.120 -0.028 0.000 0.250 1857 V C 2.182 178.314 176.094 0.063 0.000 1.058 1857 V CA 2.205 64.531 62.300 0.044 0.000 1.022 1857 V CB -0.729 31.118 31.823 0.041 0.000 0.640 1857 V HN 0.295 nan 8.190 nan 0.000 0.445 1858 Y N 1.343 121.642 120.300 -0.002 0.000 2.030 1858 Y HA -0.394 4.141 4.550 -0.025 0.000 0.272 1858 Y C 2.347 178.260 175.900 0.022 0.000 1.185 1858 Y CA 2.473 60.578 58.100 0.008 0.000 1.120 1858 Y CB -0.719 37.747 38.460 0.009 0.000 0.955 1858 Y HN 0.166 nan 8.280 nan 0.000 0.495 1859 A N 0.142 123.017 122.820 0.093 0.000 2.014 1859 A HA 0.053 4.356 4.320 -0.028 0.000 0.218 1859 A C 2.380 179.942 177.584 -0.036 0.000 1.163 1859 A CA 1.308 53.343 52.037 -0.002 0.000 0.652 1859 A CB -1.409 17.666 19.000 0.126 0.000 0.808 1859 A HN 0.687 nan 8.150 nan 0.000 0.449 1860 A N 0.291 123.105 122.820 -0.010 0.000 1.903 1860 A HA -0.168 4.135 4.320 -0.028 0.000 0.219 1860 A C 2.069 179.660 177.584 0.011 0.000 1.191 1860 A CA 1.786 53.823 52.037 0.001 0.000 0.638 1860 A CB -0.634 18.360 19.000 -0.010 0.000 0.823 1860 A HN 0.511 nan 8.150 nan 0.000 0.451 1861 L N -1.272 119.908 121.223 -0.072 0.000 2.313 1861 L HA -0.090 4.233 4.340 -0.028 0.000 0.214 1861 L C 2.677 179.565 176.870 0.031 0.000 1.119 1861 L CA 0.296 55.108 54.840 -0.046 0.000 0.809 1861 L CB -0.457 41.501 42.059 -0.169 0.000 0.933 1861 L HN 0.315 nan 8.230 nan 0.000 0.449 1862 M N 0.436 119.965 119.600 -0.119 0.000 2.077 1862 M HA -0.136 4.327 4.480 -0.028 0.000 0.261 1862 M C 2.588 178.950 176.300 0.104 0.000 1.070 1862 M CA 1.902 57.160 55.300 -0.071 0.000 1.125 1862 M CB -0.852 31.651 32.600 -0.161 0.000 1.339 1862 M HN 0.313 nan 8.290 nan 0.000 0.409 1863 I N -1.636 118.988 120.570 0.091 0.000 2.286 1863 I HA -0.217 3.936 4.170 -0.028 0.000 0.248 1863 I C 2.382 178.643 176.117 0.240 0.000 1.115 1863 I CA 1.340 62.730 61.300 0.150 0.000 1.392 1863 I CB -1.274 36.773 38.000 0.079 0.000 1.065 1863 I HN 0.088 nan 8.210 nan 0.000 0.418 1864 F N 2.689 122.687 119.950 0.080 0.000 2.025 1864 F HA -0.342 4.172 4.527 -0.022 0.000 0.297 1864 F C 2.313 178.217 175.800 0.173 0.000 1.132 1864 F CA 2.460 60.525 58.000 0.108 0.000 1.191 1864 F CB -0.710 38.317 39.000 0.046 0.000 0.963 1864 F HN 0.291 nan 8.300 nan 0.000 0.481 1865 D N -0.444 120.120 120.400 0.273 0.000 2.149 1865 D HA -0.302 4.321 4.640 -0.028 0.000 0.198 1865 D C 2.090 178.422 176.300 0.053 0.000 0.990 1865 D CA 1.522 55.597 54.000 0.125 0.000 0.839 1865 D CB -0.742 40.170 40.800 0.186 0.000 0.948 1865 D HN 0.380 nan 8.370 nan 0.000 0.460 1866 F N -0.382 119.571 119.950 0.006 0.000 2.365 1866 F HA -0.110 4.405 4.527 -0.021 0.000 0.300 1866 F C 1.875 177.676 175.800 0.001 0.000 1.090 1866 F CA 1.012 59.013 58.000 0.002 0.000 1.408 1866 F CB -0.340 38.673 39.000 0.022 0.000 1.060 1866 F HN 0.064 nan 8.300 nan 0.000 0.534 1867 Y N 0.896 121.175 120.300 -0.035 0.000 2.176 1867 Y HA -0.098 4.442 4.550 -0.017 0.000 0.291 1867 Y C 2.281 178.046 175.900 -0.226 0.000 1.122 1867 Y CA 1.517 59.536 58.100 -0.135 0.000 1.128 1867 Y CB -0.682 37.682 38.460 -0.161 0.000 1.005 1867 Y HN -0.252 nan 8.280 nan 0.000 0.509 1868 K N 0.441 120.524 120.400 -0.528 0.000 2.077 1868 K HA -0.320 3.983 4.320 -0.028 0.000 0.213 1868 K C 2.214 178.554 176.600 -0.433 0.000 1.051 1868 K CA 2.285 58.228 56.287 -0.572 0.000 0.929 1868 K CB -1.233 31.052 32.500 -0.360 0.000 0.715 1868 K HN 0.654 nan 8.250 nan 0.000 0.451 1869 Q N 1.414 121.008 119.800 -0.344 0.000 2.557 1869 Q HA -0.056 4.267 4.340 -0.028 0.000 0.217 1869 Q C 0.969 176.758 176.000 -0.351 0.000 0.978 1869 Q CA 1.190 56.801 55.803 -0.321 0.000 0.950 1869 Q CB -0.504 28.042 28.738 -0.320 0.000 0.991 1869 Q HN 0.340 nan 8.270 nan 0.000 0.533 1870 N N -1.161 117.313 118.700 -0.376 0.000 2.118 1870 N HA 0.119 4.843 4.740 -0.028 0.000 0.226 1870 N C -0.502 174.843 175.510 -0.275 0.000 1.305 1870 N CA -0.163 52.714 53.050 -0.289 0.000 0.890 1870 N CB 0.666 39.020 38.487 -0.222 0.000 1.118 1870 N HN 0.407 nan 8.380 nan 0.000 0.511 1871 K N 1.001 121.156 120.400 -0.409 0.000 2.440 1871 K HA 0.127 4.431 4.320 -0.028 0.000 0.270 1871 K C -0.234 176.256 176.600 -0.185 0.000 0.980 1871 K CA 0.779 56.850 56.287 -0.359 0.000 0.953 1871 K CB 0.427 32.672 32.500 -0.425 0.000 0.925 1871 K HN -0.123 nan 8.250 nan 0.000 0.497 1872 T N 1.864 116.349 114.554 -0.115 0.000 2.906 1872 T HA 0.268 4.601 4.350 -0.028 0.000 0.302 1872 T C 0.220 174.887 174.700 -0.056 0.000 1.002 1872 T CA -0.411 61.643 62.100 -0.075 0.000 0.988 1872 T CB 1.359 70.199 68.868 -0.048 0.000 0.972 1872 T HN 0.782 nan 8.240 nan 0.000 0.447 1873 S N 0.000 115.666 115.700 -0.057 0.000 2.498 1873 S HA 0.000 4.453 4.470 -0.028 0.000 0.327 1873 S CA 0.000 58.177 58.200 -0.039 0.000 1.107 1873 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 1873 S HN 0.000 nan 8.310 nan 0.000 0.517