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 3gj8_1_B DATA FIRST_RESID 848 DATA SEQUENCE GSWDCEVCLV QNKADSTKCI ACESAKP 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 848 G HA2 0.000 nan 3.960 nan 0.000 0.244 848 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 848 G C 0.000 175.002 174.900 0.170 0.000 0.946 848 G CA 0.000 45.158 45.100 0.096 0.000 0.502 849 S N 0.967 116.747 115.700 0.134 0.000 2.585 849 S HA 0.751 5.221 4.470 0.000 0.000 0.273 849 S C 0.135 174.861 174.600 0.211 0.000 1.339 849 S CA -0.502 57.777 58.200 0.131 0.000 1.028 849 S CB 1.073 64.280 63.200 0.012 0.000 0.906 849 S HN 1.015 nan 8.310 nan 0.000 0.528 850 W N 0.554 121.854 121.300 -0.000 0.000 3.032 850 W HA 0.525 5.185 4.660 -0.000 0.000 0.335 850 W C -1.802 174.717 176.519 -0.000 0.000 1.154 850 W CA -1.091 56.254 57.345 -0.000 0.000 1.204 850 W CB 0.455 29.915 29.460 -0.000 0.000 1.416 850 W HN 0.393 nan 8.180 nan 0.000 0.521 851 D N 2.050 122.520 120.400 0.116 0.000 2.249 851 D HA 0.153 4.794 4.640 0.000 0.000 0.246 851 D C 0.139 176.500 176.300 0.101 0.000 1.114 851 D CA -0.051 53.938 54.000 -0.018 0.000 0.854 851 D CB 1.761 42.572 40.800 0.017 0.000 1.132 851 D HN 0.464 nan 8.370 nan 0.000 0.461 852 C N 3.290 122.551 119.300 -0.066 0.000 2.633 852 C HA -0.006 4.454 4.460 0.000 0.000 0.415 852 C C 1.695 176.752 174.990 0.112 0.000 1.393 852 C CA -0.194 58.889 59.018 0.107 0.000 1.700 852 C CB -0.458 27.271 27.740 -0.019 0.000 2.541 852 C HN 0.492 nan 8.230 nan 0.000 0.603 853 E N 3.127 123.422 120.200 0.159 0.000 2.427 853 E HA -0.048 4.302 4.350 0.000 0.000 0.196 853 E C 1.861 178.500 176.600 0.066 0.000 1.028 853 E CA 0.702 57.159 56.400 0.095 0.000 0.864 853 E CB 0.084 29.838 29.700 0.090 0.000 0.813 853 E HN 0.769 nan 8.360 nan 0.000 0.514 854 V N 0.337 120.294 119.914 0.072 0.000 2.426 854 V HA -0.130 3.990 4.120 0.000 0.000 0.242 854 V C 2.307 178.418 176.094 0.029 0.000 1.036 854 V CA 1.688 64.017 62.300 0.048 0.000 1.044 854 V CB -0.029 31.827 31.823 0.055 0.000 0.688 854 V HN 0.486 nan 8.190 nan 0.000 0.462 855 C N -1.924 117.389 119.300 0.020 0.000 3.491 855 C HA 0.543 5.003 4.460 0.000 0.000 0.298 855 C C 1.290 176.271 174.990 -0.015 0.000 1.424 855 C CA -0.310 58.708 59.018 0.000 0.000 1.772 855 C CB -0.321 27.416 27.740 -0.006 0.000 2.447 855 C HN 0.493 nan 8.230 nan 0.000 0.670 856 L N -0.745 120.468 121.223 -0.016 0.000 4.950 856 L HA -0.138 4.202 4.340 0.000 0.000 0.413 856 L C 0.280 177.110 176.870 -0.067 0.000 1.020 856 L CA 0.102 54.925 54.840 -0.029 0.000 1.239 856 L CB -2.250 39.798 42.059 -0.018 0.000 2.004 856 L HN 0.349 nan 8.230 nan 0.000 0.658 857 V N 1.003 120.859 119.914 -0.097 0.000 2.715 857 V HA 0.066 4.186 4.120 0.000 0.000 0.299 857 V C 0.841 176.796 176.094 -0.232 0.000 1.054 857 V CA 0.342 62.557 62.300 -0.141 0.000 1.077 857 V CB 1.500 33.238 31.823 -0.141 0.000 0.972 857 V HN 0.241 nan 8.190 nan 0.000 0.484 858 Q N 4.779 124.449 119.800 -0.216 0.000 2.288 858 Q HA 0.237 4.577 4.340 0.000 0.000 0.258 858 Q C -0.519 175.247 176.000 -0.391 0.000 0.957 858 Q CA -0.222 55.411 55.803 -0.283 0.000 0.919 858 Q CB 0.590 29.227 28.738 -0.169 0.000 1.185 858 Q HN 0.779 nan 8.270 nan 0.000 0.408 859 N N 3.122 121.414 118.700 -0.681 0.000 2.335 859 N HA 0.292 5.032 4.740 0.000 0.000 0.304 859 N C -1.025 174.234 175.510 -0.418 0.000 1.135 859 N CA -0.636 52.001 53.050 -0.688 0.000 0.817 859 N CB 1.594 39.346 38.487 -1.224 0.000 1.294 859 N HN 0.471 nan 8.380 nan 0.000 0.497 860 K N 0.498 120.812 120.400 -0.144 0.000 2.230 860 K HA 0.194 4.514 4.320 0.000 0.000 0.253 860 K C 1.035 177.750 176.600 0.192 0.000 1.008 860 K CA -0.305 55.990 56.287 0.015 0.000 0.910 860 K CB 0.448 32.966 32.500 0.030 0.000 0.994 860 K HN 0.596 nan 8.250 nan 0.000 0.495 861 A N 1.457 124.387 122.820 0.183 0.000 1.969 861 A HA -0.168 4.152 4.320 0.000 0.000 0.218 861 A C 1.378 179.068 177.584 0.178 0.000 1.169 861 A CA 1.547 53.715 52.037 0.218 0.000 0.635 861 A CB -0.342 18.734 19.000 0.125 0.000 0.810 861 A HN 0.755 nan 8.150 nan 0.000 0.445 862 D N 0.841 121.320 120.400 0.132 0.000 2.144 862 D HA -0.071 4.569 4.640 0.000 0.000 0.199 862 D C 1.253 177.631 176.300 0.129 0.000 0.984 862 D CA 1.279 55.338 54.000 0.099 0.000 0.834 862 D CB -0.498 40.343 40.800 0.069 0.000 0.955 862 D HN 0.532 nan 8.370 nan 0.000 0.465 863 S N 0.085 115.907 115.700 0.205 0.000 2.549 863 S HA 0.171 4.641 4.470 0.000 0.000 0.283 863 S C 1.232 176.006 174.600 0.289 0.000 1.320 863 S CA -0.149 58.200 58.200 0.248 0.000 1.058 863 S CB 1.393 64.756 63.200 0.271 0.000 0.882 863 S HN 0.254 nan 8.310 nan 0.000 0.498 864 T N -1.176 113.478 114.554 0.167 0.000 3.037 864 T HA 0.216 4.566 4.350 0.000 0.000 0.251 864 T C 0.339 175.086 174.700 0.078 0.000 1.079 864 T CA -0.110 62.018 62.100 0.047 0.000 1.067 864 T CB -0.409 68.463 68.868 0.005 0.000 0.948 864 T HN 0.872 nan 8.240 nan 0.000 0.496 865 K N -0.227 120.309 120.400 0.226 0.000 2.482 865 K HA 0.620 4.940 4.320 0.000 0.000 0.257 865 K C -0.965 175.854 176.600 0.366 0.000 0.969 865 K CA -1.050 55.401 56.287 0.273 0.000 0.842 865 K CB 1.381 33.962 32.500 0.135 0.000 1.359 865 K HN 0.004 nan 8.250 nan 0.000 0.441 866 C N 2.911 122.425 119.300 0.357 0.000 2.590 866 C HA 0.056 4.516 4.460 0.000 0.000 0.411 866 C C 1.991 177.008 174.990 0.046 0.000 1.420 866 C CA -0.428 58.666 59.018 0.126 0.000 1.643 866 C CB -1.413 26.373 27.740 0.077 0.000 2.528 866 C HN 0.984 nan 8.230 nan 0.000 0.606 867 I N 4.948 125.504 120.570 -0.024 0.000 2.454 867 I HA -0.079 4.091 4.170 0.000 0.000 0.254 867 I C 2.009 178.115 176.117 -0.018 0.000 1.156 867 I CA 1.912 63.201 61.300 -0.017 0.000 1.433 867 I CB 0.116 38.089 38.000 -0.046 0.000 1.082 867 I HN 0.888 nan 8.210 nan 0.000 0.432 868 A N -0.194 122.607 122.820 -0.032 0.000 1.884 868 A HA -0.152 4.168 4.320 0.000 0.000 0.212 868 A C 2.233 179.816 177.584 -0.003 0.000 1.265 868 A CA 0.907 52.930 52.037 -0.023 0.000 0.626 868 A CB -0.946 18.031 19.000 -0.038 0.000 0.943 868 A HN 0.656 nan 8.150 nan 0.000 0.466 869 C N -1.989 117.315 119.300 0.007 0.000 2.906 869 C HA 0.565 5.026 4.460 0.000 0.000 0.274 869 C C 0.854 175.866 174.990 0.037 0.000 1.257 869 C CA 0.584 59.614 59.018 0.020 0.000 1.695 869 C CB -0.812 26.941 27.740 0.021 0.000 1.958 869 C HN 0.669 nan 8.230 nan 0.000 0.619 870 E N 0.384 120.614 120.200 0.051 0.000 3.927 870 E HA -0.160 4.190 4.350 0.000 0.000 0.330 870 E C 0.124 176.772 176.600 0.081 0.000 0.751 870 E CA 0.675 57.113 56.400 0.063 0.000 1.254 870 E CB -1.754 27.970 29.700 0.041 0.000 1.643 870 E HN 0.742 nan 8.360 nan 0.000 0.430 871 S N 0.404 116.166 115.700 0.102 0.000 2.576 871 S HA 0.462 4.932 4.470 0.000 0.000 0.276 871 S C 0.421 175.112 174.600 0.151 0.000 1.339 871 S CA 0.011 58.278 58.200 0.111 0.000 1.039 871 S CB 1.252 64.523 63.200 0.118 0.000 0.902 871 S HN 0.428 nan 8.310 nan 0.000 0.516 872 A N 2.531 125.396 122.820 0.075 0.000 2.351 872 A HA 0.336 4.656 4.320 0.000 0.000 0.257 872 A C 0.397 177.923 177.584 -0.096 0.000 1.087 872 A CA -0.427 51.613 52.037 0.005 0.000 0.798 872 A CB 0.212 19.192 19.000 -0.034 0.000 1.033 872 A HN 0.750 nan 8.150 nan 0.000 0.488 873 K N 1.658 121.823 120.400 -0.391 0.000 2.298 873 K HA 0.336 4.656 4.320 0.000 0.000 0.280 873 K C -1.934 174.411 176.600 -0.424 0.000 1.032 873 K CA -1.118 54.658 56.287 -0.851 0.000 0.958 873 K CB 0.099 31.686 32.500 -1.521 0.000 0.978 873 K HN 0.537 nan 8.250 nan 0.000 0.472 874 P HA 0.000 nan 4.420 nan 0.000 0.216 874 P CA 0.000 63.003 63.100 -0.162 0.000 0.800 874 P CB 0.000 31.647 31.700 -0.089 0.000 0.726