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 3oqz_1_a DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKXER QHMDS 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 0.000 176.602 176.600 0.003 0.000 0.988 1 K CA 0.000 56.288 56.287 0.002 0.000 0.838 1 K CB 0.000 32.502 32.500 0.002 0.000 1.064 2 E N 1.776 121.978 120.200 0.003 0.000 7.438 2 E HA -0.118 4.232 4.350 0.000 0.000 0.230 2 E C -0.849 175.754 176.600 0.006 0.000 0.890 2 E CA 0.717 57.119 56.400 0.004 0.000 1.606 2 E CB -0.451 29.251 29.700 0.003 0.000 0.905 2 E HN 0.397 nan 8.360 nan 0.000 0.266 3 T N 1.817 116.375 114.554 0.007 0.000 2.853 3 T HA 0.446 4.796 4.350 0.000 0.000 0.298 3 T C 1.598 176.305 174.700 0.012 0.000 0.978 3 T CA 0.055 62.160 62.100 0.008 0.000 1.152 3 T CB 1.608 70.481 68.868 0.007 0.000 0.914 3 T HN 0.697 nan 8.240 nan 0.000 0.539 4 A N 3.458 126.285 122.820 0.013 0.000 2.067 4 A HA -0.085 4.235 4.320 0.000 0.000 0.224 4 A C 2.580 180.178 177.584 0.023 0.000 1.172 4 A CA 2.218 54.266 52.037 0.018 0.000 0.662 4 A CB -1.347 17.662 19.000 0.015 0.000 0.814 4 A HN 1.329 nan 8.150 nan 0.000 0.468 5 A N -0.685 122.146 122.820 0.018 0.000 1.929 5 A HA 0.290 4.610 4.320 0.000 0.000 0.216 5 A C 2.491 180.090 177.584 0.024 0.000 1.176 5 A CA 1.723 53.772 52.037 0.021 0.000 0.628 5 A CB -0.914 18.094 19.000 0.014 0.000 0.816 5 A HN 1.102 nan 8.150 nan 0.000 0.444 6 A N -0.049 122.782 122.820 0.018 0.000 1.902 6 A HA -0.051 4.269 4.320 0.000 0.000 0.217 6 A C 1.601 179.196 177.584 0.018 0.000 1.181 6 A CA 1.525 53.571 52.037 0.015 0.000 0.623 6 A CB -0.428 18.577 19.000 0.009 0.000 0.818 6 A HN 0.537 nan 8.150 nan 0.000 0.443 10 R N 1.698 122.196 120.500 -0.003 0.000 2.117 10 R HA -0.143 4.197 4.340 0.000 0.000 0.243 10 R C 1.850 178.103 176.300 -0.078 0.000 1.143 10 R CA 2.104 58.187 56.100 -0.030 0.000 0.968 10 R CB 0.087 30.371 30.300 -0.027 0.000 0.863 10 R HN 0.163 nan 8.270 nan 0.000 0.444 11 Q N -1.931 117.791 119.800 -0.131 0.000 2.339 11 Q HA -0.015 4.325 4.340 0.000 0.000 0.205 11 Q C 0.895 176.555 176.000 -0.568 0.000 0.925 11 Q CA 0.727 56.307 55.803 -0.372 0.000 0.898 11 Q CB 0.616 29.053 28.738 -0.501 0.000 1.013 11 Q HN 0.594 nan 8.270 nan 0.000 0.504 12 H N -2.204 116.866 119.070 -0.000 0.000 3.622 12 H HA 0.222 4.778 4.556 -0.000 0.000 0.259 12 H C -0.039 175.289 175.328 -0.000 0.000 1.145 12 H CA -0.090 55.958 56.048 -0.000 0.000 1.178 12 H CB 0.983 30.745 29.762 -0.000 0.000 1.542 12 H HN 0.091 nan 8.280 nan 0.000 0.586 13 M N 1.962 121.614 119.600 0.087 0.000 2.084 13 M HA 0.168 4.648 4.480 0.000 0.000 0.351 13 M C -0.474 175.841 176.300 0.025 0.000 1.240 13 M CA -0.259 55.073 55.300 0.053 0.000 1.083 13 M CB 0.704 33.330 32.600 0.043 0.000 1.593 13 M HN 0.008 nan 8.290 nan 0.000 0.463 14 D N 2.200 122.614 120.400 0.023 0.000 2.412 14 D HA 0.326 4.966 4.640 0.000 0.000 0.276 14 D C -0.372 175.935 176.300 0.013 0.000 1.196 14 D CA 0.077 54.085 54.000 0.013 0.000 0.905 14 D CB 0.849 41.654 40.800 0.009 0.000 1.081 14 D HN 0.372 nan 8.370 nan 0.000 0.502 15 S N 0.000 115.707 115.700 0.012 0.000 0.000 15 S HA 0.000 4.470 4.470 0.000 0.000 0.000 15 S CA 0.000 58.206 58.200 0.010 0.000 0.000 15 S CB 0.000 63.206 63.200 0.009 0.000 0.000 15 S HN 0.000 nan 8.310 nan 0.000 0.000