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 3gj4_1_D DATA FIRST_RESID 792 DATA SEQUENCE SWECPVCCVS NKAEDSRCVS CTSEK 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 792 S HA 0.000 nan 4.470 nan 0.000 0.327 792 S C 0.000 174.738 174.600 0.230 0.000 1.055 792 S CA 0.000 58.272 58.200 0.120 0.000 1.107 792 S CB 0.000 63.218 63.200 0.031 0.000 0.593 793 W N 3.424 124.724 121.300 -0.000 0.000 3.425 793 W HA 0.560 5.220 4.660 -0.000 0.000 0.318 793 W C -1.213 175.306 176.519 -0.000 0.000 1.201 793 W CA -0.603 56.742 57.345 -0.000 0.000 1.212 793 W CB 0.429 29.889 29.460 -0.000 0.000 1.355 793 W HN 0.902 nan 8.180 nan 0.000 0.515 794 E N 2.502 122.767 120.200 0.108 0.000 2.229 794 E HA 0.326 4.676 4.350 -0.001 0.000 0.283 794 E C -0.286 176.379 176.600 0.108 0.000 1.030 794 E CA -0.352 56.035 56.400 -0.020 0.000 0.836 794 E CB 1.254 30.963 29.700 0.015 0.000 1.068 794 E HN 0.568 nan 8.360 nan 0.000 0.401 795 C N 7.533 126.793 119.300 -0.067 0.000 2.638 795 C HA 0.141 4.601 4.460 -0.001 0.000 0.410 795 C C -1.347 173.725 174.990 0.137 0.000 1.404 795 C CA -1.428 57.670 59.018 0.133 0.000 1.651 795 C CB -0.053 27.686 27.740 -0.003 0.000 2.495 795 C HN 0.758 nan 8.230 nan 0.000 0.606 796 P HA -0.045 nan 4.420 nan 0.000 0.225 796 P C 1.315 178.660 177.300 0.075 0.000 1.156 796 P CA 0.927 64.093 63.100 0.110 0.000 0.787 796 P CB 0.080 31.843 31.700 0.104 0.000 0.802 797 V N -0.356 119.608 119.914 0.083 0.000 2.426 797 V HA -0.103 4.017 4.120 -0.001 0.000 0.242 797 V C 2.294 178.409 176.094 0.035 0.000 1.036 797 V CA 2.022 64.355 62.300 0.055 0.000 1.044 797 V CB -0.718 31.142 31.823 0.060 0.000 0.688 797 V HN 0.287 nan 8.190 nan 0.000 0.462 798 C N -3.041 116.276 119.300 0.028 0.000 3.336 798 C HA 0.366 4.826 4.460 -0.001 0.000 0.291 798 C C 1.546 176.530 174.990 -0.010 0.000 1.363 798 C CA -0.280 58.741 59.018 0.005 0.000 1.737 798 C CB -0.915 26.824 27.740 -0.002 0.000 2.274 798 C HN 0.625 nan 8.230 nan 0.000 0.663 799 C N 0.341 119.635 119.300 -0.010 0.000 4.593 799 C HA -0.131 4.329 4.460 -0.001 0.000 0.263 799 C C 0.632 175.583 174.990 -0.065 0.000 1.378 799 C CA 0.352 59.355 59.018 -0.025 0.000 1.666 799 C CB -3.425 24.305 27.740 -0.015 0.000 1.603 799 C HN 0.684 nan 8.230 nan 0.000 0.704 800 V N 2.798 122.656 119.914 -0.093 0.000 2.637 800 V HA 0.355 4.475 4.120 -0.001 0.000 0.296 800 V C 1.042 177.000 176.094 -0.228 0.000 1.046 800 V CA 1.055 63.273 62.300 -0.136 0.000 1.066 800 V CB 1.619 33.363 31.823 -0.132 0.000 0.968 800 V HN 0.651 nan 8.190 nan 0.000 0.483 801 S N 5.668 121.245 115.700 -0.205 0.000 2.510 801 S HA 0.317 4.787 4.470 -0.001 0.000 0.279 801 S C -0.232 174.149 174.600 -0.365 0.000 1.284 801 S CA -0.756 57.289 58.200 -0.258 0.000 1.059 801 S CB 0.185 63.291 63.200 -0.157 0.000 0.901 801 S HN 0.745 nan 8.310 nan 0.000 0.491 802 N N 2.143 120.483 118.700 -0.601 0.000 2.284 802 N HA 0.263 5.003 4.740 -0.001 0.000 0.300 802 N C -0.660 174.581 175.510 -0.449 0.000 1.047 802 N CA -0.703 51.932 53.050 -0.692 0.000 0.821 802 N CB 1.894 39.533 38.487 -1.413 0.000 1.337 802 N HN 0.595 nan 8.380 nan 0.000 0.482 803 K N 0.643 120.936 120.400 -0.178 0.000 2.286 803 K HA 0.128 4.448 4.320 -0.001 0.000 0.256 803 K C 1.046 177.729 176.600 0.138 0.000 0.999 803 K CA -0.155 56.120 56.287 -0.020 0.000 0.908 803 K CB 0.514 33.019 32.500 0.008 0.000 0.981 803 K HN 0.605 nan 8.250 nan 0.000 0.500 804 A N 1.824 124.744 122.820 0.166 0.000 2.014 804 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 804 A C 1.470 179.170 177.584 0.194 0.000 1.163 804 A CA 1.161 53.342 52.037 0.239 0.000 0.652 804 A CB -0.234 18.853 19.000 0.144 0.000 0.808 804 A HN 0.797 nan 8.150 nan 0.000 0.449 805 E N 0.439 120.722 120.200 0.139 0.000 2.482 805 E HA -0.037 4.313 4.350 -0.001 0.000 0.196 805 E C -0.623 176.054 176.600 0.128 0.000 1.047 805 E CA 0.016 56.477 56.400 0.102 0.000 0.869 805 E CB 0.046 29.785 29.700 0.065 0.000 0.836 805 E HN 0.479 nan 8.360 nan 0.000 0.520 806 D N 0.597 121.126 120.400 0.215 0.000 2.313 806 D HA 0.024 4.663 4.640 -0.001 0.000 0.239 806 D C 0.785 177.275 176.300 0.318 0.000 1.142 806 D CA 0.038 54.188 54.000 0.250 0.000 0.847 806 D CB 1.653 42.600 40.800 0.244 0.000 1.082 806 D HN -0.026 nan 8.370 nan 0.000 0.480 807 S N 2.270 118.067 115.700 0.163 0.000 2.558 807 S HA 0.125 4.595 4.470 -0.001 0.000 0.217 807 S C 0.777 175.430 174.600 0.088 0.000 0.975 807 S CA -0.114 58.120 58.200 0.055 0.000 0.912 807 S CB 0.605 63.810 63.200 0.008 0.000 0.776 807 S HN 0.318 nan 8.310 nan 0.000 0.526 808 R N -0.481 120.151 120.500 0.220 0.000 2.698 808 R HA 0.421 4.760 4.340 -0.001 0.000 0.275 808 R C -1.320 175.179 176.300 0.331 0.000 1.001 808 R CA -0.784 55.462 56.100 0.243 0.000 0.896 808 R CB 1.236 31.610 30.300 0.124 0.000 1.218 808 R HN 0.222 nan 8.270 nan 0.000 0.462 809 C N 2.506 122.007 119.300 0.335 0.000 2.648 809 C HA -0.008 4.452 4.460 -0.001 0.000 0.406 809 C C 2.296 177.315 174.990 0.048 0.000 1.406 809 C CA -0.047 59.055 59.018 0.139 0.000 1.610 809 C CB -0.420 27.381 27.740 0.100 0.000 2.451 809 C HN 0.767 nan 8.230 nan 0.000 0.608 810 V N 5.356 125.262 119.914 -0.014 0.000 2.660 810 V HA -0.120 4.000 4.120 -0.001 0.000 0.257 810 V C 2.238 178.323 176.094 -0.014 0.000 1.088 810 V CA 2.785 65.078 62.300 -0.012 0.000 1.106 810 V CB -0.209 31.590 31.823 -0.040 0.000 0.686 810 V HN 1.053 nan 8.190 nan 0.000 0.481 811 S N -1.361 114.323 115.700 -0.026 0.000 2.444 811 S HA -0.100 4.370 4.470 -0.001 0.000 0.223 811 S C 1.748 176.348 174.600 -0.001 0.000 1.054 811 S CA 0.881 59.070 58.200 -0.019 0.000 0.947 811 S CB -0.083 63.096 63.200 -0.035 0.000 0.850 811 S HN 0.883 nan 8.310 nan 0.000 0.527 812 C N 1.674 120.980 119.300 0.010 0.000 2.974 812 C HA 0.518 4.978 4.460 -0.001 0.000 0.282 812 C C 1.553 176.567 174.990 0.041 0.000 1.292 812 C CA 0.727 59.759 59.018 0.023 0.000 1.710 812 C CB -0.927 26.828 27.740 0.024 0.000 2.036 812 C HN 0.916 nan 8.230 nan 0.000 0.629 813 T N -1.158 113.427 114.554 0.052 0.000 8.089 813 T HA -0.288 4.062 4.350 -0.001 0.000 0.315 813 T C 0.110 174.859 174.700 0.083 0.000 2.025 813 T CA 1.472 63.610 62.100 0.064 0.000 3.021 813 T CB -3.042 65.851 68.868 0.042 0.000 2.356 813 T HN 1.855 nan 8.240 nan 0.000 1.220 814 S N 0.442 116.202 115.700 0.100 0.000 2.576 814 S HA 0.526 4.995 4.470 -0.001 0.000 0.276 814 S C 0.232 174.928 174.600 0.159 0.000 1.339 814 S CA -0.756 57.508 58.200 0.107 0.000 1.039 814 S CB 1.277 64.538 63.200 0.103 0.000 0.902 814 S HN 0.636 nan 8.310 nan 0.000 0.516 815 E N 1.364 121.611 120.200 0.079 0.000 2.405 815 E HA 0.217 4.566 4.350 -0.001 0.000 0.253 815 E C 0.226 176.757 176.600 -0.115 0.000 1.257 815 E CA -0.717 55.680 56.400 -0.005 0.000 0.960 815 E CB 0.368 30.031 29.700 -0.061 0.000 1.077 815 E HN 0.640 nan 8.360 nan 0.000 0.512 816 K N 0.000 120.111 120.400 -0.481 0.000 0.000 816 K HA 0.000 4.320 4.320 -0.001 0.000 0.000 816 K CA 0.000 55.846 56.287 -0.736 0.000 0.000 816 K CB 0.000 32.237 32.500 -0.438 0.000 0.000 816 K HN 0.000 nan 8.250 nan 0.000 0.000