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_a DATA FIRST_RESID 2 DATA SEQUENCE ETAAAKXERQ HMDS 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.602 176.600 0.003 0.000 1.382 2 E CA 0.000 56.401 56.400 0.001 0.000 0.976 2 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 3 T N 0.740 115.296 114.554 0.004 0.000 2.813 3 T HA 0.490 4.840 4.350 -0.001 0.000 0.297 3 T C 1.368 176.074 174.700 0.010 0.000 1.036 3 T CA 0.104 62.208 62.100 0.007 0.000 1.044 3 T CB 1.540 70.412 68.868 0.007 0.000 0.993 3 T HN 0.531 nan 8.240 nan 0.000 0.535 4 A N 1.443 124.270 122.820 0.012 0.000 1.933 4 A HA 0.169 4.488 4.320 -0.001 0.000 0.218 4 A C 2.655 180.252 177.584 0.022 0.000 1.175 4 A CA 1.784 53.831 52.037 0.017 0.000 0.628 4 A CB -1.526 17.483 19.000 0.015 0.000 0.814 4 A HN 1.251 nan 8.150 nan 0.000 0.444 5 A N -0.214 122.617 122.820 0.018 0.000 1.902 5 A HA 0.176 4.495 4.320 -0.001 0.000 0.217 5 A C 2.484 180.081 177.584 0.022 0.000 1.181 5 A CA 2.037 54.086 52.037 0.020 0.000 0.623 5 A CB -0.927 18.082 19.000 0.014 0.000 0.818 5 A HN 1.029 nan 8.150 nan 0.000 0.443 6 A N -0.347 122.482 122.820 0.015 0.000 1.930 6 A HA 0.010 4.330 4.320 -0.001 0.000 0.217 6 A C 1.575 179.165 177.584 0.010 0.000 1.175 6 A CA 1.425 53.468 52.037 0.011 0.000 0.627 6 A CB -0.353 18.650 19.000 0.006 0.000 0.815 6 A HN 0.564 nan 8.150 nan 0.000 0.443 10 R N 1.815 122.306 120.500 -0.015 0.000 2.075 10 R HA -0.052 4.287 4.340 -0.001 0.000 0.232 10 R C 1.930 178.172 176.300 -0.097 0.000 1.126 10 R CA 1.873 57.948 56.100 -0.042 0.000 0.963 10 R CB 0.142 30.419 30.300 -0.038 0.000 0.858 10 R HN 0.127 nan 8.270 nan 0.000 0.435 11 Q N -1.572 118.123 119.800 -0.174 0.000 2.269 11 Q HA -0.059 4.281 4.340 -0.001 0.000 0.201 11 Q C 0.883 176.536 176.000 -0.579 0.000 0.946 11 Q CA 0.785 56.336 55.803 -0.421 0.000 0.877 11 Q CB 0.487 28.868 28.738 -0.595 0.000 0.963 11 Q HN 0.565 nan 8.270 nan 0.000 0.472 12 H N -2.160 116.910 119.070 -0.000 0.000 3.643 12 H HA 0.241 4.797 4.556 -0.000 0.000 0.256 12 H C 0.026 175.354 175.328 -0.000 0.000 1.107 12 H CA -0.007 56.041 56.048 -0.000 0.000 1.175 12 H CB 0.952 30.714 29.762 -0.000 0.000 1.519 12 H HN 0.081 nan 8.280 nan 0.000 0.565 13 M N 1.612 121.264 119.600 0.085 0.000 2.113 13 M HA 0.208 4.688 4.480 -0.001 0.000 0.352 13 M C -0.532 175.785 176.300 0.028 0.000 1.170 13 M CA -0.169 55.164 55.300 0.055 0.000 1.053 13 M CB 1.289 33.915 32.600 0.042 0.000 1.601 13 M HN -0.015 nan 8.290 nan 0.000 0.459 14 D N 2.073 122.489 120.400 0.026 0.000 2.517 14 D HA 0.304 4.943 4.640 -0.001 0.000 0.263 14 D C -0.537 175.771 176.300 0.014 0.000 1.233 14 D CA 0.060 54.069 54.000 0.015 0.000 0.849 14 D CB 0.846 41.653 40.800 0.012 0.000 1.261 14 D HN 0.382 nan 8.370 nan 0.000 0.516 15 S N 0.000 115.708 115.700 0.013 0.000 2.498 15 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 15 S CA 0.000 58.206 58.200 0.011 0.000 1.107 15 S CB 0.000 63.206 63.200 0.010 0.000 0.593 15 S HN 0.000 nan 8.310 nan 0.000 0.517