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 3oqy_1_b 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 0.000 176.600 176.600 0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 1 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 2 E N 3.418 123.618 120.200 -0.001 0.000 2.493 2 E HA 0.002 4.352 4.350 0.001 0.000 0.255 2 E C -0.418 176.183 176.600 0.002 0.000 0.999 2 E CA 0.255 56.655 56.400 -0.001 0.000 0.934 2 E CB 0.638 30.337 29.700 -0.003 0.000 0.940 2 E HN 0.326 nan 8.360 nan 0.000 0.473 3 T N 1.453 116.009 114.554 0.003 0.000 2.813 3 T HA 0.303 4.653 4.350 0.001 0.000 0.297 3 T C 1.243 175.948 174.700 0.008 0.000 1.036 3 T CA -0.208 61.895 62.100 0.005 0.000 1.044 3 T CB 1.576 70.448 68.868 0.006 0.000 0.993 3 T HN 0.493 nan 8.240 nan 0.000 0.535 4 A N 1.492 124.319 122.820 0.010 0.000 1.902 4 A HA 0.153 4.473 4.320 0.001 0.000 0.217 4 A C 2.661 180.258 177.584 0.021 0.000 1.181 4 A CA 1.851 53.897 52.037 0.016 0.000 0.623 4 A CB -1.542 17.467 19.000 0.015 0.000 0.818 4 A HN 1.260 nan 8.150 nan 0.000 0.443 5 A N -0.208 122.622 122.820 0.017 0.000 1.902 5 A HA 0.170 4.490 4.320 0.001 0.000 0.217 5 A C 2.491 180.087 177.584 0.021 0.000 1.181 5 A CA 2.057 54.106 52.037 0.020 0.000 0.623 5 A CB -0.961 18.048 19.000 0.015 0.000 0.818 5 A HN 1.059 nan 8.150 nan 0.000 0.443 6 A N -0.401 122.427 122.820 0.013 0.000 1.930 6 A HA 0.000 4.321 4.320 0.001 0.000 0.217 6 A C 1.567 179.155 177.584 0.006 0.000 1.175 6 A CA 1.460 53.502 52.037 0.009 0.000 0.627 6 A CB -0.346 18.656 19.000 0.004 0.000 0.815 6 A HN 0.568 nan 8.150 nan 0.000 0.443 10 R N 1.813 122.299 120.500 -0.023 0.000 2.075 10 R HA -0.054 4.286 4.340 0.001 0.000 0.232 10 R C 1.944 178.182 176.300 -0.103 0.000 1.126 10 R CA 1.879 57.950 56.100 -0.048 0.000 0.963 10 R CB 0.127 30.401 30.300 -0.043 0.000 0.858 10 R HN 0.130 nan 8.270 nan 0.000 0.435 11 Q N -1.436 118.250 119.800 -0.189 0.000 2.245 11 Q HA -0.080 4.260 4.340 0.001 0.000 0.201 11 Q C 0.909 176.578 176.000 -0.552 0.000 0.955 11 Q CA 0.867 56.415 55.803 -0.425 0.000 0.870 11 Q CB 0.410 28.763 28.738 -0.641 0.000 0.945 11 Q HN 0.579 nan 8.270 nan 0.000 0.461 12 H N -2.179 116.891 119.070 -0.000 0.000 3.360 12 H HA 0.256 4.812 4.556 -0.000 0.000 0.262 12 H C -0.005 175.323 175.328 -0.000 0.000 1.149 12 H CA 0.024 56.072 56.048 -0.000 0.000 1.181 12 H CB 0.966 30.728 29.762 -0.000 0.000 1.564 12 H HN 0.080 nan 8.280 nan 0.000 0.565 13 M N 1.465 121.114 119.600 0.082 0.000 2.205 13 M HA 0.235 4.716 4.480 0.001 0.000 0.344 13 M C -0.694 175.623 176.300 0.028 0.000 1.085 13 M CA -0.310 55.023 55.300 0.054 0.000 1.001 13 M CB 1.732 34.357 32.600 0.043 0.000 1.626 13 M HN -0.024 nan 8.290 nan 0.000 0.442 14 D N 2.039 122.454 120.400 0.026 0.000 2.364 14 D HA 0.337 4.978 4.640 0.001 0.000 0.251 14 D C -0.705 175.604 176.300 0.014 0.000 1.282 14 D CA 0.067 54.076 54.000 0.016 0.000 0.927 14 D CB 0.978 41.786 40.800 0.013 0.000 1.267 14 D HN 0.388 nan 8.370 nan 0.000 0.531 15 S N 0.000 115.707 115.700 0.012 0.000 0.000 15 S HA 0.000 4.470 4.470 0.001 0.000 0.000 15 S CA 0.000 58.206 58.200 0.010 0.000 0.000 15 S CB 0.000 63.205 63.200 0.009 0.000 0.000 15 S HN 0.000 nan 8.310 nan 0.000 0.000