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 1j5l_1_A DATA FIRST_RESID 2 DATA SEQUENCE PCEKCTSGCK CPSKDECAKT CSKPCSCCPT 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 2 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 2 P C 0.000 177.300 177.300 -0.000 0.000 1.155 2 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 3 C N 1.721 121.021 119.300 -0.000 0.000 1.780 3 C HA 0.163 4.623 4.460 -0.000 0.000 0.280 3 C C 1.173 176.163 174.990 -0.000 0.000 2.989 3 C CA -2.031 56.987 59.018 -0.000 0.000 1.799 3 C CB 1.119 28.859 27.740 -0.000 0.000 2.096 3 C HN 0.312 8.542 8.230 -0.000 0.000 0.355 4 E N 2.045 122.245 120.200 -0.000 0.000 2.021 4 E HA -0.402 3.948 4.350 -0.000 0.000 0.200 4 E C 1.409 178.009 176.600 -0.000 0.000 1.015 4 E CA 2.979 59.379 56.400 -0.000 0.000 0.824 4 E CB -0.218 29.482 29.700 -0.000 0.000 0.762 4 E HN 0.443 8.803 8.360 -0.000 0.000 0.454 5 K N -2.176 118.224 120.400 -0.000 0.000 3.041 5 K HA 0.074 4.394 4.320 -0.000 0.000 0.243 5 K C -1.296 175.304 176.600 -0.000 0.000 1.167 5 K CA -0.410 55.877 56.287 -0.000 0.000 1.235 5 K CB -1.013 31.487 32.500 -0.000 0.000 1.205 5 K HN -0.156 8.094 8.250 -0.000 0.000 0.448 6 C N -3.445 115.855 119.300 -0.000 0.000 3.911 6 C HA 0.311 4.771 4.460 -0.000 0.000 0.318 6 C C 0.372 175.362 174.990 -0.000 0.000 1.643 6 C CA -0.827 58.191 59.018 -0.000 0.000 1.845 6 C CB 1.746 29.486 27.740 -0.000 0.000 2.981 6 C HN -0.404 7.744 8.230 -0.000 0.082 0.656 7 T N 0.144 114.698 114.554 -0.000 0.000 4.029 7 T HA -0.137 4.213 4.350 -0.000 0.000 0.226 7 T C -0.530 174.170 174.700 -0.000 0.000 0.838 7 T CA 1.911 64.011 62.100 -0.000 0.000 0.907 7 T CB -1.938 66.930 68.868 -0.000 0.000 1.296 7 T HN 0.047 8.287 8.240 -0.000 0.000 0.711 8 S N 1.095 116.795 115.700 -0.000 0.000 7.230 8 S HA 0.010 4.480 4.470 -0.000 0.000 0.054 8 S C -1.325 173.275 174.600 -0.000 0.000 1.493 8 S CA 1.019 59.219 58.200 -0.000 0.000 1.010 8 S CB -0.070 63.130 63.200 -0.000 0.000 1.130 8 S HN 0.043 8.256 8.310 -0.000 0.097 0.543 9 G N 1.516 110.316 108.800 -0.000 0.000 2.719 9 G HA2 0.259 4.219 3.960 -0.000 0.000 0.298 9 G HA3 0.259 4.219 3.960 -0.000 0.000 0.298 9 G C -1.413 173.487 174.900 -0.000 0.000 1.433 9 G CA -0.114 44.986 45.100 -0.000 0.000 1.034 9 G HN -0.277 8.013 8.290 -0.000 0.000 0.517 10 C N 2.378 121.678 119.300 -0.000 0.000 2.563 10 C HA 0.387 4.847 4.460 -0.000 0.000 0.314 10 C C 0.584 175.574 174.990 -0.000 0.000 1.199 10 C CA -2.356 56.662 59.018 -0.000 0.000 1.564 10 C CB 2.305 30.045 27.740 -0.000 0.000 2.173 10 C HN 0.381 8.611 8.230 -0.000 0.000 0.485 11 K N 1.375 121.775 120.400 -0.000 0.000 1.995 11 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 11 K C -0.478 176.122 176.600 -0.000 0.000 1.041 11 K CA 0.962 57.249 56.287 -0.000 0.000 0.942 11 K CB 0.359 32.859 32.500 -0.000 0.000 0.731 11 K HN 0.397 8.647 8.250 -0.000 0.000 0.439 12 C N -1.007 118.293 119.300 -0.000 0.000 1.950 12 C HA -0.104 4.356 4.460 -0.000 0.000 0.192 12 C C -0.503 174.487 174.990 -0.000 0.000 1.100 12 C CA -1.199 57.819 59.018 -0.000 0.000 3.062 12 C CB -1.288 26.452 27.740 -0.000 0.000 1.788 12 C HN 0.174 8.404 8.230 -0.000 0.000 0.240 13 P HA -0.112 4.308 4.420 -0.000 0.000 0.215 13 P C -1.062 176.238 177.300 -0.000 0.000 1.157 13 P CA 1.692 64.792 63.100 -0.000 0.000 0.856 13 P CB 0.549 32.249 31.700 -0.000 0.000 0.786 14 S N -6.141 109.559 115.700 -0.000 0.000 4.074 14 S HA 0.095 4.565 4.470 -0.000 0.000 0.220 14 S C -0.250 174.350 174.600 -0.000 0.000 1.164 14 S CA 0.977 59.177 58.200 -0.000 0.000 1.020 14 S CB 1.646 64.846 63.200 -0.000 0.000 1.299 14 S HN -0.441 7.869 8.310 -0.000 0.000 0.509 15 K N -0.929 119.471 120.400 -0.000 0.000 2.907 15 K HA 0.090 4.469 4.320 -0.000 -0.059 0.175 15 K C -0.921 175.679 176.600 -0.000 0.000 1.860 15 K CA 1.332 57.619 56.287 -0.000 0.000 1.404 15 K CB 1.025 33.525 32.500 -0.000 0.000 2.100 15 K HN -0.356 7.894 8.250 -0.000 0.000 0.616 16 D N 1.166 121.566 120.400 -0.000 0.000 2.170 16 D HA -0.250 4.390 4.640 -0.000 0.000 0.193 16 D C 0.719 177.019 176.300 -0.000 0.000 1.004 16 D CA 2.651 56.651 54.000 -0.000 0.000 0.860 16 D CB 0.040 40.840 40.800 -0.000 0.000 0.931 16 D HN -0.150 8.220 8.370 -0.000 0.000 0.448 17 E N -4.349 115.851 120.200 -0.000 0.000 2.431 17 E HA -0.008 4.342 4.350 -0.000 0.000 0.200 17 E C 0.914 177.514 176.600 -0.000 0.000 0.995 17 E CA 0.834 57.234 56.400 -0.000 0.000 0.915 17 E CB 0.049 29.749 29.700 -0.000 0.000 0.930 17 E HN -0.006 8.343 8.360 -0.000 0.011 0.496 18 C N -0.473 118.827 119.300 -0.000 0.000 3.096 18 C HA 0.034 4.494 4.460 -0.000 0.000 0.284 18 C C 0.883 175.873 174.990 -0.000 0.000 1.379 18 C CA 1.275 60.293 59.018 -0.000 0.000 1.686 18 C CB -0.949 26.791 27.740 -0.000 0.000 2.129 18 C HN -0.055 8.063 8.230 -0.000 0.112 0.586 19 A N 0.816 123.636 122.820 -0.000 0.000 2.054 19 A HA -0.347 4.160 4.320 -0.000 -0.187 0.223 19 A C 1.809 179.393 177.584 -0.000 0.000 1.169 19 A CA 3.015 55.052 52.037 -0.000 0.000 0.655 19 A CB -0.564 18.436 19.000 -0.000 0.000 0.812 19 A HN 0.261 8.338 8.150 -0.000 0.073 0.462 20 K N -4.525 115.875 120.400 -0.000 0.000 2.025 20 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 20 K C 1.560 178.160 176.600 -0.000 0.000 1.049 20 K CA 2.195 58.482 56.287 -0.000 0.000 0.933 20 K CB 0.035 32.535 32.500 -0.000 0.000 0.714 20 K HN -0.680 7.523 8.250 -0.000 0.046 0.438 21 T N -2.239 112.315 114.554 -0.000 0.000 3.044 21 T HA 0.034 4.384 4.350 -0.000 0.000 0.250 21 T C -0.425 174.275 174.700 -0.000 0.000 1.081 21 T CA 1.592 63.692 62.100 -0.000 0.000 1.040 21 T CB 1.280 70.148 68.868 -0.000 0.000 0.962 21 T HN -0.386 7.771 8.240 -0.000 0.083 0.506 22 C N 1.905 121.205 119.300 -0.000 0.000 2.521 22 C HA 0.290 4.750 4.460 -0.000 0.000 0.291 22 C C -0.373 174.617 174.990 -0.000 0.000 1.074 22 C CA -2.109 56.909 59.018 -0.000 0.000 1.495 22 C CB -1.317 26.423 27.740 -0.000 0.000 1.862 22 C HN 0.669 8.657 8.230 -0.000 0.242 0.418 23 S N 4.882 120.582 115.700 -0.000 0.000 3.227 23 S HA -0.085 4.385 4.470 -0.000 0.000 0.249 23 S C -0.813 173.787 174.600 -0.000 0.000 1.322 23 S CA 0.865 59.065 58.200 -0.000 0.000 1.253 23 S CB -1.531 61.669 63.200 -0.000 0.000 1.076 23 S HN 0.575 8.885 8.310 -0.000 0.000 0.471 24 K N -0.713 119.687 120.400 -0.000 0.000 3.073 24 K HA 0.130 4.450 4.320 -0.000 0.000 0.300 24 K C -2.635 173.965 176.600 -0.000 0.000 1.082 24 K CA -0.677 55.610 56.287 -0.000 0.000 0.803 24 K CB 1.100 33.600 32.500 -0.000 0.000 1.488 24 K HN -0.209 7.931 8.250 -0.000 0.110 0.372 25 P HA 0.182 4.602 4.420 -0.000 0.000 0.218 25 P C -1.683 175.617 177.300 -0.000 0.000 1.793 25 P CA -0.539 62.561 63.100 -0.000 0.000 0.941 25 P CB -1.902 29.799 31.700 -0.000 0.000 1.919 26 C N 1.819 121.119 119.300 -0.000 0.000 2.250 26 C HA -0.235 4.225 4.460 -0.000 0.000 0.405 26 C C 1.235 176.225 174.990 -0.000 0.000 1.516 26 C CA 0.415 59.433 59.018 -0.000 0.000 1.412 26 C CB -0.767 26.973 27.740 -0.000 0.000 2.534 26 C HN -0.226 7.935 8.230 -0.000 0.069 0.621 27 S N 7.923 123.623 115.700 -0.000 0.000 3.806 27 S HA -0.184 4.286 4.470 -0.000 0.000 0.218 27 S C -0.076 174.524 174.600 -0.000 0.000 1.146 27 S CA 1.484 59.684 58.200 -0.000 0.000 1.030 27 S CB -0.897 62.303 63.200 -0.000 0.000 1.617 27 S HN 0.611 8.921 8.310 -0.000 0.000 0.487 28 C N -3.421 115.879 119.300 -0.000 0.000 5.680 28 C HA 0.144 4.604 4.460 -0.000 0.000 0.321 28 C C 0.628 175.618 174.990 -0.000 0.000 1.224 28 C CA -0.441 58.577 59.018 -0.000 0.000 2.161 28 C CB -0.294 27.446 27.740 -0.000 0.000 2.006 28 C HN 0.568 8.761 8.230 -0.000 0.037 0.455 29 C N 3.801 123.101 119.300 -0.000 0.000 2.825 29 C HA 0.361 4.821 4.460 -0.000 0.000 0.279 29 C C -0.428 174.562 174.990 -0.000 0.000 1.910 29 C CA -0.973 58.045 59.018 -0.000 0.000 1.960 29 C CB -1.953 25.787 27.740 -0.000 0.000 1.951 29 C HN -0.164 8.066 8.230 -0.000 0.000 0.587 30 P HA -0.102 4.318 4.420 -0.000 0.000 0.238 30 P C -1.441 175.859 177.300 -0.000 0.000 1.714 30 P CA 0.157 63.257 63.100 -0.000 0.000 0.908 30 P CB -2.381 29.319 31.700 -0.000 0.000 1.893 31 T N 0.000 114.554 114.554 -0.000 0.000 3.816 31 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 31 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 31 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 31 T HN 0.000 8.145 8.240 -0.000 0.095 0.658