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_A 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 4.467 4.460 0.011 0.000 0.325 1 C C 0.000 175.000 174.990 0.016 0.000 1.270 1 C CA 0.000 59.028 59.018 0.017 0.000 1.963 1 C CB 0.000 27.753 27.740 0.021 0.000 2.134 2 G N 1.451 110.262 108.800 0.018 0.000 4.132 2 G HA2 0.078 4.031 3.960 -0.012 0.000 0.269 2 G HA3 0.078 4.051 3.960 0.020 0.000 0.269 2 G C -0.343 174.555 174.900 -0.003 0.000 2.594 2 G CA -0.021 45.082 45.100 0.005 0.000 0.600 2 G HN -0.167 8.138 8.290 0.024 0.000 0.341 3 A N 3.309 126.123 122.820 -0.010 0.000 1.930 3 A HA -0.151 4.169 4.320 0.001 0.000 0.215 3 A C 1.380 178.941 177.584 -0.039 0.000 1.176 3 A CA 1.650 53.679 52.037 -0.013 0.000 0.632 3 A CB 0.156 19.152 19.000 -0.006 0.000 0.819 3 A HN 0.333 8.479 8.150 -0.007 0.000 0.445 4 E N -0.112 120.058 120.200 -0.050 0.000 2.051 4 E HA -0.270 4.045 4.350 -0.057 0.000 0.192 4 E C 2.141 178.660 176.600 -0.136 0.000 0.991 4 E CA 2.538 58.896 56.400 -0.070 0.000 0.799 4 E CB -0.498 29.170 29.700 -0.054 0.000 0.748 4 E HN 0.591 8.929 8.360 -0.037 0.000 0.449 5 A N -0.532 122.180 122.820 -0.181 0.000 1.892 5 A HA -0.219 3.831 4.320 -0.450 0.000 0.218 5 A C 2.036 179.211 177.584 -0.681 0.000 1.188 5 A CA 2.708 54.496 52.037 -0.416 0.000 0.631 5 A CB -0.949 17.892 19.000 -0.264 0.000 0.822 5 A HN 0.150 8.231 8.150 -0.114 0.000 0.447 6 A N -1.673 121.010 122.820 -0.228 0.000 1.908 6 A HA -0.281 4.213 4.320 0.289 0.000 0.218 6 A C 1.667 179.237 177.584 -0.024 0.000 1.181 6 A CA 2.795 54.838 52.037 0.010 0.000 0.627 6 A CB -0.567 18.470 19.000 0.061 0.000 0.818 6 A HN 0.057 8.025 8.150 -0.114 0.113 0.445 7 K N -1.156 119.209 120.400 -0.058 0.000 2.063 7 K HA -0.334 3.980 4.320 -0.010 0.000 0.208 7 K C 2.262 178.833 176.600 -0.048 0.000 1.048 7 K CA 2.228 58.492 56.287 -0.039 0.000 0.928 7 K CB -0.445 32.033 32.500 -0.036 0.000 0.713 7 K HN -0.143 7.958 8.250 -0.072 0.106 0.442 8 A N -1.596 121.158 122.820 -0.109 0.000 1.902 8 A HA -0.295 3.996 4.320 -0.049 0.000 0.217 8 A C 2.074 179.649 177.584 -0.014 0.000 1.181 8 A CA 3.002 54.983 52.037 -0.094 0.000 0.623 8 A CB -0.926 17.973 19.000 -0.168 0.000 0.818 8 A HN 0.016 8.074 8.150 -0.152 0.000 0.443 9 H N 0.170 119.240 119.070 -0.000 0.000 2.265 9 H HA -0.463 4.093 4.556 -0.000 0.000 0.295 9 H C 2.578 177.906 175.328 -0.000 0.000 1.084 9 H CA 2.876 58.924 56.048 -0.000 0.000 1.261 9 H CB -0.160 29.602 29.762 -0.000 0.000 1.360 9 H HN 0.148 8.094 8.280 -0.265 0.175 0.487 10 A N -1.729 121.159 122.820 0.113 0.000 1.892 10 A HA -0.416 3.935 4.320 0.053 0.000 0.218 10 A C 1.857 179.464 177.584 0.038 0.000 1.188 10 A CA 2.927 54.999 52.037 0.057 0.000 0.631 10 A CB -0.744 18.280 19.000 0.040 0.000 0.822 10 A HN -0.052 8.176 8.150 0.130 0.000 0.447 11 K N -1.096 119.321 120.400 0.027 0.000 2.063 11 K HA -0.319 4.010 4.320 0.014 0.000 0.208 11 K C 2.004 178.617 176.600 0.022 0.000 1.048 11 K CA 2.479 58.776 56.287 0.017 0.000 0.928 11 K CB -0.313 32.189 32.500 0.004 0.000 0.713 11 K HN -0.437 7.830 8.250 0.028 0.000 0.442 12 A N -1.440 121.400 122.820 0.034 0.000 1.824 12 A HA -0.340 4.056 4.320 0.027 -0.060 0.215 12 A C 1.658 179.261 177.584 0.032 0.000 1.209 12 A CA 2.883 54.942 52.037 0.037 0.000 0.614 12 A CB -0.986 18.049 19.000 0.057 0.000 0.852 12 A HN 0.021 8.197 8.150 0.043 0.000 0.447 13 A N -1.768 121.075 122.820 0.038 0.000 2.038 13 A HA -0.406 3.926 4.320 0.019 0.000 0.224 13 A C 1.486 179.081 177.584 0.018 0.000 1.190 13 A CA 2.548 54.600 52.037 0.025 0.000 0.668 13 A CB -1.077 17.940 19.000 0.030 0.000 0.820 13 A HN -0.240 7.944 8.150 0.056 0.000 0.474 14 E N -1.281 118.930 120.200 0.019 0.000 2.004 14 E HA -0.201 4.156 4.350 0.011 0.000 0.192 14 E C 1.475 178.081 176.600 0.011 0.000 0.987 14 E CA 1.225 57.633 56.400 0.013 0.000 0.822 14 E CB 0.634 30.342 29.700 0.013 0.000 0.779 14 E HN -0.291 7.989 8.360 0.024 0.095 0.458 15 A N -2.057 120.770 122.820 0.011 0.000 1.920 15 A HA 0.123 4.448 4.320 0.008 0.000 0.209 15 A C 1.188 178.778 177.584 0.010 0.000 1.229 15 A CA 0.487 52.530 52.037 0.009 0.000 0.671 15 A CB 0.676 19.681 19.000 0.008 0.000 0.886 15 A HN -0.271 7.887 8.150 0.013 0.000 0.461 16 G N -1.212 107.596 108.800 0.014 0.000 3.107 16 G HA2 -0.075 3.893 3.960 0.013 0.000 0.155 16 G HA3 -0.075 3.897 3.960 0.019 0.000 0.155 16 G C -0.851 174.059 174.900 0.016 0.000 1.875 16 G CA -0.387 44.722 45.100 0.016 0.000 1.004 16 G HN -0.001 8.207 8.290 0.016 0.092 0.480 17 C N 0.000 119.313 119.300 0.022 0.000 0.000 17 C HA 0.000 4.524 4.460 0.019 -0.052 0.000 17 C CA 0.000 59.029 59.018 0.019 0.000 0.000 17 C CB 0.000 27.746 27.740 0.010 0.000 0.000 17 C HN 0.000 8.246 8.230 0.026 0.000 0.000