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 1pbz_1_B DATA FIRST_RESID 1 DATA SEQUENCE CGAEAAKAHA KAAEAGC 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 C HA 0.000 4.440 4.460 -0.034 0.000 0.325 1 C C 0.000 174.973 174.990 -0.029 0.000 1.270 1 C CA 0.000 59.004 59.018 -0.024 0.000 1.963 1 C CB 0.000 27.733 27.740 -0.012 0.000 2.134 2 G N 1.356 110.144 108.800 -0.020 0.000 2.408 2 G HA2 -0.069 3.887 3.960 -0.007 0.000 0.213 2 G HA3 -0.069 3.889 3.960 -0.004 0.000 0.213 2 G C 1.181 176.061 174.900 -0.033 0.000 1.177 2 G CA 0.626 45.716 45.100 -0.016 0.000 0.802 2 G HN 0.096 8.375 8.290 -0.017 0.000 0.533 3 A N 1.108 123.908 122.820 -0.032 0.000 1.929 3 A HA -0.069 4.231 4.320 -0.033 0.000 0.216 3 A C 1.822 179.369 177.584 -0.063 0.000 1.176 3 A CA 2.211 54.225 52.037 -0.038 0.000 0.628 3 A CB -0.057 18.928 19.000 -0.024 0.000 0.816 3 A HN 0.086 8.221 8.150 -0.025 0.000 0.444 4 E N -0.575 119.585 120.200 -0.068 0.000 2.077 4 E HA -0.256 4.049 4.350 -0.074 0.000 0.193 4 E C 1.896 178.401 176.600 -0.159 0.000 0.989 4 E CA 2.706 59.055 56.400 -0.086 0.000 0.800 4 E CB -0.743 28.921 29.700 -0.061 0.000 0.746 4 E HN 0.464 8.793 8.360 -0.052 0.000 0.452 5 A N -1.699 120.995 122.820 -0.211 0.000 1.883 5 A HA -0.283 3.686 4.320 -0.586 0.000 0.217 5 A C 1.535 178.740 177.584 -0.632 0.000 1.186 5 A CA 2.865 54.613 52.037 -0.482 0.000 0.624 5 A CB -0.817 17.988 19.000 -0.326 0.000 0.822 5 A HN -0.242 7.825 8.150 -0.138 0.000 0.444 6 A N -1.545 121.125 122.820 -0.249 0.000 1.883 6 A HA -0.367 3.959 4.320 0.009 0.000 0.217 6 A C 1.694 179.241 177.584 -0.062 0.000 1.186 6 A CA 2.888 54.873 52.037 -0.087 0.000 0.624 6 A CB -0.814 18.174 19.000 -0.020 0.000 0.822 6 A HN -0.296 7.688 8.150 -0.159 0.071 0.444 7 K N -1.149 119.205 120.400 -0.076 0.000 2.044 7 K HA -0.384 3.924 4.320 -0.020 0.000 0.210 7 K C 2.157 178.729 176.600 -0.047 0.000 1.049 7 K CA 3.067 59.325 56.287 -0.048 0.000 0.927 7 K CB 0.000 32.471 32.500 -0.048 0.000 0.713 7 K HN -0.212 7.984 8.250 -0.090 0.000 0.443 8 A N -1.904 120.854 122.820 -0.103 0.000 1.940 8 A HA -0.372 3.935 4.320 -0.021 0.000 0.219 8 A C 1.948 179.573 177.584 0.067 0.000 1.176 8 A CA 2.985 54.987 52.037 -0.058 0.000 0.631 8 A CB -0.598 18.317 19.000 -0.141 0.000 0.814 8 A HN -0.300 7.754 8.150 -0.160 0.000 0.446 9 H N -0.684 118.386 119.070 -0.000 0.000 2.299 9 H HA -0.351 4.205 4.556 -0.000 0.000 0.302 9 H C 2.240 177.568 175.328 -0.000 0.000 1.078 9 H CA 2.320 58.368 56.048 -0.000 0.000 1.323 9 H CB 0.121 29.883 29.762 -0.000 0.000 1.381 9 H HN -0.277 7.800 8.280 -0.089 0.150 0.498 10 A N -0.849 122.040 122.820 0.115 0.000 1.883 10 A HA -0.403 3.948 4.320 0.052 0.000 0.217 10 A C 1.543 179.153 177.584 0.042 0.000 1.186 10 A CA 2.862 54.934 52.037 0.058 0.000 0.624 10 A CB -0.659 18.363 19.000 0.038 0.000 0.822 10 A HN 0.167 8.389 8.150 0.121 0.000 0.444 11 K N -1.083 119.338 120.400 0.036 0.000 2.034 11 K HA -0.358 4.129 4.320 0.019 -0.156 0.214 11 K C 1.935 178.553 176.600 0.031 0.000 1.051 11 K CA 2.404 58.707 56.287 0.026 0.000 0.931 11 K CB -0.567 31.944 32.500 0.017 0.000 0.715 11 K HN -0.349 7.847 8.250 0.040 0.078 0.446 12 A N -1.814 121.034 122.820 0.046 0.000 1.829 12 A HA -0.262 4.077 4.320 0.030 0.000 0.216 12 A C 2.365 179.965 177.584 0.027 0.000 1.207 12 A CA 2.747 54.807 52.037 0.040 0.000 0.622 12 A CB -0.941 18.093 19.000 0.056 0.000 0.846 12 A HN -0.421 7.767 8.150 0.064 0.000 0.447 13 A N -1.714 121.123 122.820 0.029 0.000 2.255 13 A HA -0.318 4.009 4.320 0.012 0.000 0.218 13 A C 1.020 178.613 177.584 0.016 0.000 1.175 13 A CA 2.416 54.464 52.037 0.019 0.000 0.682 13 A CB -0.907 18.105 19.000 0.021 0.000 0.784 13 A HN -0.304 7.871 8.150 0.042 0.000 0.482 14 E N 0.154 120.365 120.200 0.018 0.000 2.022 14 E HA -0.121 4.235 4.350 0.011 0.000 0.190 14 E C 0.598 177.204 176.600 0.010 0.000 0.973 14 E CA 0.501 56.909 56.400 0.013 0.000 0.816 14 E CB 0.877 30.585 29.700 0.013 0.000 0.781 14 E HN -0.235 7.902 8.360 0.022 0.236 0.456 15 A N -0.116 122.710 122.820 0.011 0.000 3.202 15 A HA 0.122 4.446 4.320 0.007 0.000 0.258 15 A C 0.592 178.182 177.584 0.009 0.000 1.572 15 A CA -0.980 51.063 52.037 0.009 0.000 1.241 15 A CB -0.638 18.368 19.000 0.009 0.000 1.127 15 A HN -0.514 7.644 8.150 0.014 0.000 0.648 16 G N 0.147 108.952 108.800 0.008 0.000 2.620 16 G HA2 -0.456 3.553 3.960 0.008 0.000 0.328 16 G HA3 -0.456 3.507 3.960 0.005 0.000 0.328 16 G C -0.267 174.637 174.900 0.007 0.000 0.310 16 G CA 0.749 45.853 45.100 0.007 0.000 1.157 16 G HN -0.189 7.972 8.290 0.010 0.135 0.395 17 C N 0.000 119.307 119.300 0.011 0.000 0.000 17 C HA 0.000 4.472 4.460 0.020 0.000 0.000 17 C CA 0.000 59.026 59.018 0.013 0.000 0.000 17 C CB 0.000 27.746 27.740 0.009 0.000 0.000 17 C HN 0.000 8.077 8.230 0.013 0.161 0.000