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 3dve_1_B DATA FIRST_RESID 1853 DATA SEQUENCE HMGKVYAALM IFDFYKQNKT SRD 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1853 H C 0.000 175.335 175.328 0.012 0.000 0.993 1853 H CA 0.000 56.051 56.048 0.005 0.000 1.023 1853 H CB 0.000 29.762 29.762 0.001 0.000 1.292 1854 M N 2.884 122.491 119.600 0.011 0.000 2.558 1854 M HA 0.347 4.825 4.480 -0.002 0.000 0.255 1854 M C 2.392 178.724 176.300 0.053 0.000 1.113 1854 M CA 1.748 57.062 55.300 0.024 0.000 1.097 1854 M CB -0.456 32.153 32.600 0.015 0.000 1.426 1854 M HN 0.553 nan 8.290 nan 0.000 0.488 1855 G N 1.570 110.394 108.800 0.039 0.000 2.529 1855 G HA2 -0.343 3.615 3.960 -0.002 0.000 0.219 1855 G HA3 -0.343 3.615 3.960 -0.002 0.000 0.219 1855 G C 1.494 176.477 174.900 0.138 0.000 1.177 1855 G CA 1.539 46.683 45.100 0.074 0.000 0.773 1855 G HN 0.692 nan 8.290 nan 0.000 0.573 1856 K N 0.237 120.686 120.400 0.082 0.000 2.074 1856 K HA -0.064 4.255 4.320 -0.002 0.000 0.209 1856 K C 2.293 178.933 176.600 0.067 0.000 1.048 1856 K CA 1.697 58.025 56.287 0.068 0.000 0.926 1856 K CB -0.788 31.735 32.500 0.037 0.000 0.713 1856 K HN 0.238 nan 8.250 nan 0.000 0.444 1857 V N 1.202 121.155 119.914 0.065 0.000 2.343 1857 V HA -0.272 3.847 4.120 -0.002 0.000 0.247 1857 V C 2.422 178.556 176.094 0.068 0.000 1.051 1857 V CA 1.956 64.282 62.300 0.044 0.000 1.036 1857 V CB -0.885 30.959 31.823 0.034 0.000 0.654 1857 V HN 0.359 nan 8.190 nan 0.000 0.451 1858 Y N 1.650 121.952 120.300 0.002 0.000 2.114 1858 Y HA -0.308 4.240 4.550 -0.004 0.000 0.282 1858 Y C 2.358 178.276 175.900 0.029 0.000 1.165 1858 Y CA 1.975 60.084 58.100 0.015 0.000 1.148 1858 Y CB -0.614 37.853 38.460 0.013 0.000 0.972 1858 Y HN 0.142 nan 8.280 nan 0.000 0.504 1859 A N 0.699 123.523 122.820 0.006 0.000 1.873 1859 A HA -0.056 4.263 4.320 -0.002 0.000 0.215 1859 A C 2.461 180.003 177.584 -0.070 0.000 1.186 1859 A CA 1.850 53.839 52.037 -0.079 0.000 0.616 1859 A CB -1.611 17.421 19.000 0.053 0.000 0.823 1859 A HN 0.674 nan 8.150 nan 0.000 0.442 1860 A N -0.195 122.615 122.820 -0.016 0.000 1.948 1860 A HA -0.129 4.189 4.320 -0.002 0.000 0.220 1860 A C 2.126 179.731 177.584 0.034 0.000 1.177 1860 A CA 1.686 53.727 52.037 0.007 0.000 0.636 1860 A CB -0.636 18.362 19.000 -0.002 0.000 0.815 1860 A HN 0.494 nan 8.150 nan 0.000 0.449 1861 L N -1.233 119.978 121.223 -0.019 0.000 2.217 1861 L HA -0.126 4.213 4.340 -0.002 0.000 0.211 1861 L C 2.655 179.578 176.870 0.089 0.000 1.107 1861 L CA 0.459 55.324 54.840 0.042 0.000 0.783 1861 L CB -0.419 41.618 42.059 -0.035 0.000 0.919 1861 L HN 0.338 nan 8.230 nan 0.000 0.442 1862 M N -0.461 119.089 119.600 -0.084 0.000 2.099 1862 M HA -0.148 4.331 4.480 -0.002 0.000 0.262 1862 M C 2.355 178.696 176.300 0.069 0.000 1.067 1862 M CA 1.809 57.059 55.300 -0.082 0.000 1.124 1862 M CB -0.788 31.663 32.600 -0.249 0.000 1.353 1862 M HN 0.133 nan 8.290 nan 0.000 0.410 1863 I N -0.097 120.519 120.570 0.076 0.000 2.179 1863 I HA -0.282 3.886 4.170 -0.002 0.000 0.242 1863 I C 2.327 178.601 176.117 0.261 0.000 1.088 1863 I CA 1.179 62.573 61.300 0.155 0.000 1.357 1863 I CB -0.751 37.309 38.000 0.100 0.000 1.051 1863 I HN 0.128 nan 8.210 nan 0.000 0.409 1864 F N 1.659 121.660 119.950 0.085 0.000 2.120 1864 F HA -0.319 4.209 4.527 0.002 0.000 0.300 1864 F C 2.138 178.040 175.800 0.170 0.000 1.095 1864 F CA 2.013 60.079 58.000 0.109 0.000 1.249 1864 F CB -0.334 38.695 39.000 0.049 0.000 0.995 1864 F HN 0.124 nan 8.300 nan 0.000 0.480 1865 D N -0.528 119.976 120.400 0.173 0.000 2.194 1865 D HA -0.141 4.497 4.640 -0.002 0.000 0.204 1865 D C 2.042 178.350 176.300 0.013 0.000 0.964 1865 D CA 0.869 54.884 54.000 0.025 0.000 0.846 1865 D CB -0.631 40.236 40.800 0.112 0.000 0.962 1865 D HN 0.357 nan 8.370 nan 0.000 0.490 1866 F N 0.871 120.804 119.950 -0.029 0.000 2.161 1866 F HA -0.262 4.263 4.527 -0.003 0.000 0.300 1866 F C 2.231 177.996 175.800 -0.058 0.000 1.089 1866 F CA 1.103 59.081 58.000 -0.037 0.000 1.282 1866 F CB -0.443 38.554 39.000 -0.005 0.000 1.010 1866 F HN -0.036 nan 8.300 nan 0.000 0.485 1867 Y N 1.386 121.640 120.300 -0.078 0.000 2.128 1867 Y HA -0.251 4.298 4.550 -0.002 0.000 0.284 1867 Y C 2.294 178.021 175.900 -0.290 0.000 1.154 1867 Y CA 2.231 60.214 58.100 -0.195 0.000 1.149 1867 Y CB -0.683 37.685 38.460 -0.152 0.000 0.976 1867 Y HN -0.008 nan 8.280 nan 0.000 0.505 1868 K N 0.076 120.142 120.400 -0.556 0.000 2.063 1868 K HA -0.306 4.013 4.320 -0.002 0.000 0.208 1868 K C 2.220 178.508 176.600 -0.520 0.000 1.048 1868 K CA 1.868 57.782 56.287 -0.622 0.000 0.928 1868 K CB -0.402 31.874 32.500 -0.373 0.000 0.713 1868 K HN 0.514 nan 8.250 nan 0.000 0.442 1869 Q N 0.782 120.329 119.800 -0.421 0.000 2.308 1869 Q HA -0.150 4.189 4.340 -0.002 0.000 0.209 1869 Q C 0.901 176.635 176.000 -0.443 0.000 0.985 1869 Q CA 1.180 56.754 55.803 -0.382 0.000 0.881 1869 Q CB 0.110 28.616 28.738 -0.387 0.000 0.917 1869 Q HN 0.287 nan 8.270 nan 0.000 0.443 1870 N N 0.121 118.479 118.700 -0.570 0.000 2.214 1870 N HA 0.069 4.808 4.740 -0.002 0.000 0.214 1870 N C -0.780 174.477 175.510 -0.422 0.000 1.132 1870 N CA 0.013 52.777 53.050 -0.477 0.000 0.856 1870 N CB 0.582 38.771 38.487 -0.497 0.000 1.020 1870 N HN 0.106 nan 8.380 nan 0.000 0.509 1871 K N 0.851 120.953 120.400 -0.496 0.000 2.355 1871 K HA 0.173 4.491 4.320 -0.002 0.000 0.270 1871 K C -0.145 176.328 176.600 -0.212 0.000 1.003 1871 K CA 0.545 56.597 56.287 -0.392 0.000 0.957 1871 K CB 0.759 33.014 32.500 -0.409 0.000 0.939 1871 K HN -0.169 nan 8.250 nan 0.000 0.482 1872 T N 1.744 116.216 114.554 -0.138 0.000 2.840 1872 T HA 0.355 4.703 4.350 -0.002 0.000 0.287 1872 T C 0.144 174.807 174.700 -0.062 0.000 0.991 1872 T CA -0.558 61.489 62.100 -0.089 0.000 0.964 1872 T CB 1.545 70.375 68.868 -0.064 0.000 0.954 1872 T HN 0.754 nan 8.240 nan 0.000 0.438 1873 S N 2.137 117.803 115.700 -0.057 0.000 2.625 1873 S HA 0.671 5.139 4.470 -0.002 0.000 0.258 1873 S C 1.033 175.618 174.600 -0.025 0.000 1.256 1873 S CA -0.379 57.798 58.200 -0.038 0.000 0.983 1873 S CB -0.025 63.153 63.200 -0.038 0.000 1.032 1873 S HN 0.992 nan 8.310 nan 0.000 0.572 1874 R N 0.718 121.207 120.500 -0.018 0.000 2.399 1874 R HA 0.485 4.824 4.340 -0.002 0.000 0.324 1874 R C 0.670 176.964 176.300 -0.010 0.000 1.030 1874 R CA 0.847 56.941 56.100 -0.011 0.000 0.984 1874 R CB -2.143 28.152 30.300 -0.008 0.000 0.961 1874 R HN 1.547 nan 8.270 nan 0.000 0.433 1875 D N 0.000 120.395 120.400 -0.008 0.000 6.856 1875 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 1875 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 1875 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 1875 D HN 0.000 nan 8.370 nan 0.000 0.683