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 1d5h_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKAER QHMD 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.600 176.600 -0.001 0.000 0.988 1 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 1 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 2 E N 2.347 122.546 120.200 -0.001 0.000 2.493 2 E HA -0.049 nan 4.350 nan 0.000 0.255 2 E C -0.011 176.590 176.600 0.001 0.000 0.999 2 E CA 0.391 56.791 56.400 -0.001 0.000 0.934 2 E CB 0.583 30.280 29.700 -0.004 0.000 0.940 2 E HN 0.008 8.367 8.360 -0.002 0.000 0.473 3 T N 1.852 116.407 114.554 0.003 0.000 2.754 3 T HA 0.049 nan 4.350 nan 0.000 0.286 3 T C 1.012 175.717 174.700 0.008 0.000 0.997 3 T CA -0.993 61.110 62.100 0.005 0.000 0.982 3 T CB 1.980 70.851 68.868 0.006 0.000 1.027 3 T HN -0.056 8.185 8.240 0.002 0.000 0.529 4 A N -0.438 122.388 122.820 0.011 0.000 1.968 4 A HA -0.073 nan 4.320 nan 0.000 0.217 4 A C 2.198 179.796 177.584 0.023 0.000 1.169 4 A CA 2.518 54.565 52.037 0.017 0.000 0.638 4 A CB -0.615 18.395 19.000 0.017 0.000 0.812 4 A HN 0.469 8.625 8.150 0.010 0.000 0.446 5 A N -1.249 121.582 122.820 0.019 0.000 1.929 5 A HA -0.103 nan 4.320 nan 0.000 0.216 5 A C 1.919 179.516 177.584 0.022 0.000 1.176 5 A CA 2.515 54.565 52.037 0.022 0.000 0.628 5 A CB -0.722 18.287 19.000 0.016 0.000 0.816 5 A HN 0.218 8.376 8.150 0.014 0.000 0.444 6 A N -1.820 121.008 122.820 0.014 0.000 1.930 6 A HA -0.259 nan 4.320 nan 0.000 0.217 6 A C 1.731 179.319 177.584 0.006 0.000 1.175 6 A CA 2.900 54.943 52.037 0.009 0.000 0.627 6 A CB -0.694 18.309 19.000 0.004 0.000 0.815 6 A HN -0.215 7.942 8.150 0.012 0.000 0.443 7 K N -0.952 119.452 120.400 0.006 0.000 2.026 7 K HA -0.309 nan 4.320 nan 0.000 0.208 7 K C 1.819 178.417 176.600 -0.003 0.000 1.048 7 K CA 3.017 59.301 56.287 -0.005 0.000 0.929 7 K CB -0.016 32.483 32.500 -0.001 0.000 0.713 7 K HN -0.320 7.936 8.250 0.009 0.000 0.439 8 A N -1.355 121.491 122.820 0.043 0.000 1.908 8 A HA -0.288 nan 4.320 nan 0.000 0.218 8 A C 2.310 179.959 177.584 0.110 0.000 1.181 8 A CA 3.185 55.298 52.037 0.127 0.000 0.627 8 A CB -0.906 18.173 19.000 0.131 0.000 0.818 8 A HN -0.242 7.933 8.150 0.042 0.000 0.445 9 E N -2.151 118.083 120.200 0.057 0.000 2.110 9 E HA -0.386 nan 4.350 nan 0.000 0.193 9 E C 2.623 179.229 176.600 0.010 0.000 0.988 9 E CA 3.012 59.438 56.400 0.042 0.000 0.804 9 E CB -0.198 29.518 29.700 0.026 0.000 0.745 9 E HN -0.457 7.930 8.360 0.045 0.000 0.458 10 R N -0.013 120.476 120.500 -0.018 0.000 2.092 10 R HA -0.240 nan 4.340 nan 0.000 0.231 10 R C 2.239 178.483 176.300 -0.092 0.000 1.119 10 R CA 2.711 58.786 56.100 -0.041 0.000 0.970 10 R CB -0.051 30.226 30.300 -0.039 0.000 0.864 10 R HN -0.351 7.830 8.270 -0.012 0.082 0.440 11 Q N -4.210 115.482 119.800 -0.181 0.000 2.331 11 Q HA -0.133 nan 4.340 nan 0.000 0.203 11 Q C 1.345 177.046 176.000 -0.499 0.000 0.944 11 Q CA 2.056 57.633 55.803 -0.377 0.000 0.892 11 Q CB 1.121 29.516 28.738 -0.571 0.000 0.983 11 Q HN -0.093 8.090 8.270 -0.146 0.000 0.482 12 H N -5.396 113.674 119.070 -0.000 0.000 3.457 12 H HA 0.184 4.740 4.556 -0.000 0.000 0.255 12 H C -0.654 174.674 175.328 -0.000 0.000 1.082 12 H CA -0.206 55.842 56.048 -0.000 0.000 1.189 12 H CB 2.637 32.399 29.762 -0.000 0.000 1.511 12 H HN -0.349 7.887 8.280 -0.073 0.000 0.527 13 M N 1.591 121.246 119.600 0.091 0.000 2.108 13 M HA 0.062 nan 4.480 nan 0.000 0.354 13 M C -0.599 175.720 176.300 0.031 0.000 1.229 13 M CA -1.021 54.313 55.300 0.056 0.000 1.081 13 M CB -0.743 31.882 32.600 0.042 0.000 1.606 13 M HN -0.395 7.829 8.290 0.066 0.106 0.467 14 D N 0.000 120.418 120.400 0.030 0.000 6.856 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D CA 0.000 54.011 54.000 0.018 0.000 0.868 14 D CB 0.000 40.810 40.800 0.017 0.000 0.688 14 D HN 0.000 8.391 8.370 0.034 0.000 0.683