################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 20032 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D DQF-COSY' . . . 20032 1 2 '2D 1H-1H TOCSY' . . . 20032 1 3 '2D 1H-1H NOESY' . . . 20032 1 4 '2D 1H-15N HSQC' . . . 20032 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLN H H 1 8.316 . . 1 . . . . 1 GLN H . 20032 1 2 . 1 1 1 1 GLN HB2 H 1 2.281 . . 2 . . . . 1 GLN HB2 . 20032 1 3 . 1 1 1 1 GLN HB3 H 1 2.281 . . 2 . . . . 1 GLN HB3 . 20032 1 4 . 1 1 1 1 GLN HG2 H 1 1.283 . . 2 . . . . 1 GLN HG2 . 20032 1 5 . 1 1 1 1 GLN HG3 H 1 1.283 . . 2 . . . . 1 GLN HG3 . 20032 1 6 . 1 1 1 1 GLN N N 15 110.4 . . 1 . . . . 1 GLN N . 20032 1 7 . 1 1 2 2 ASN H H 1 8.132 . . 1 . . . . 2 ASN H . 20032 1 8 . 1 1 2 2 ASN HB2 H 1 3.627 . . 2 . . . . 2 ASN HB2 . 20032 1 9 . 1 1 2 2 ASN HB3 H 1 3.838 . . 2 . . . . 2 ASN HB3 . 20032 1 10 . 1 1 3 3 SER H H 1 8.670 . . 1 . . . . 3 SER H . 20032 1 11 . 1 1 3 3 SER HA H 1 4.710 . . 1 . . . . 3 SER HA . 20032 1 12 . 1 1 3 3 SER HB2 H 1 4.163 . . 2 . . . . 3 SER HB2 . 20032 1 13 . 1 1 3 3 SER HB3 H 1 4.163 . . 2 . . . . 3 SER HB3 . 20032 1 14 . 1 1 3 3 SER N N 15 117.0 . . 1 . . . . 3 SER N . 20032 1 15 . 1 1 4 4 PRO HA H 1 4.547 . . 1 . . . . 4 PRO HA . 20032 1 16 . 1 1 4 4 PRO HB2 H 1 1.742 . . 2 . . . . 4 PRO HB2 . 20032 1 17 . 1 1 4 4 PRO HB3 H 1 2.217 . . 2 . . . . 4 PRO HB3 . 20032 1 18 . 1 1 4 4 PRO HD2 H 1 3.524 . . 2 . . . . 4 PRO HD2 . 20032 1 19 . 1 1 4 4 PRO HD3 H 1 3.731 . . 2 . . . . 4 PRO HD3 . 20032 1 20 . 1 1 4 4 PRO HG2 H 1 1.910 . . 2 . . . . 4 PRO HG2 . 20032 1 21 . 1 1 4 4 PRO HG3 H 1 1.975 . . 2 . . . . 4 PRO HG3 . 20032 1 22 . 1 1 5 5 ASN HA H 1 4.463 . . 1 . . . . 5 ASN HA . 20032 1 23 . 1 1 5 5 ASN HB2 H 1 1.295 . . 2 . . . . 5 ASN HB2 . 20032 1 24 . 1 1 5 5 ASN HB3 H 1 2.293 . . 2 . . . . 5 ASN HB3 . 20032 1 25 . 1 1 5 5 ASN N N 15 119.2 . . 1 . . . . 5 ASN N . 20032 1 26 . 1 1 6 6 ILE H H 1 8.446 . . 1 . . . . 6 ILE H . 20032 1 27 . 1 1 6 6 ILE HA H 1 4.037 . . 1 . . . . 6 ILE HA . 20032 1 28 . 1 1 6 6 ILE HB H 1 1.654 . . 1 . . . . 6 ILE HB . 20032 1 29 . 1 1 6 6 ILE HG12 H 1 0.910 . . 2 . . . . 6 ILE HG12 . 20032 1 30 . 1 1 6 6 ILE HG13 H 1 1.256 . . 2 . . . . 6 ILE HG13 . 20032 1 31 . 1 1 6 6 ILE N N 15 126.2 . . 1 . . . . 6 ILE N . 20032 1 32 . 1 1 7 7 PHE HA H 1 4.269 . . 1 . . . . 7 PHE HA . 20032 1 33 . 1 1 7 7 PHE HB2 H 1 2.995 . . 2 . . . . 7 PHE HB2 . 20032 1 34 . 1 1 7 7 PHE HB3 H 1 3.308 . . 2 . . . . 7 PHE HB3 . 20032 1 35 . 1 1 7 7 PHE HD1 H 1 7.206 . . 3 . . . . 7 PHE HD1 . 20032 1 36 . 1 1 7 7 PHE HD2 H 1 7.206 . . 3 . . . . 7 PHE HD2 . 20032 1 37 . 1 1 7 7 PHE HE1 H 1 7.311 . . 3 . . . . 7 PHE HE1 . 20032 1 38 . 1 1 7 7 PHE HE2 H 1 7.311 . . 3 . . . . 7 PHE HE2 . 20032 1 39 . 1 1 7 7 PHE HZ H 1 7.255 . . 1 . . . . 7 PHE HZ . 20032 1 40 . 1 1 7 7 PHE N N 15 125.5 . . 1 . . . . 7 PHE N . 20032 1 41 . 1 1 8 8 GLY H H 1 7.957 . . 1 . . . . 8 GLY H . 20032 1 42 . 1 1 8 8 GLY HA2 H 1 3.519 . . 2 . . . . 8 GLY HA2 . 20032 1 43 . 1 1 8 8 GLY HA3 H 1 4.100 . . 2 . . . . 8 GLY HA3 . 20032 1 44 . 1 1 8 8 GLY N N 15 106.2 . . 1 . . . . 8 GLY N . 20032 1 45 . 1 1 9 9 GLN H H 1 7.659 . . 1 . . . . 9 GLN H . 20032 1 46 . 1 1 9 9 GLN HA H 1 4.462 . . 1 . . . . 9 GLN HA . 20032 1 47 . 1 1 9 9 GLN HB2 H 1 1.877 . . 2 . . . . 9 GLN HB2 . 20032 1 48 . 1 1 9 9 GLN HB3 H 1 2.006 . . 2 . . . . 9 GLN HB3 . 20032 1 49 . 1 1 9 9 GLN HG2 H 1 2.187 . . 2 . . . . 9 GLN HG2 . 20032 1 50 . 1 1 9 9 GLN HG3 H 1 2.248 . . 2 . . . . 9 GLN HG3 . 20032 1 51 . 1 1 9 9 GLN N N 15 119.6 . . 1 . . . . 9 GLN N . 20032 1 52 . 1 1 10 10 TRP H H 1 8.683 . . 1 . . . . 10 TRP H . 20032 1 53 . 1 1 10 10 TRP HA H 1 4.561 . . 1 . . . . 10 TRP HA . 20032 1 54 . 1 1 10 10 TRP HB2 H 1 3.106 . . 2 . . . . 10 TRP HB2 . 20032 1 55 . 1 1 10 10 TRP HB3 H 1 3.217 . . 2 . . . . 10 TRP HB3 . 20032 1 56 . 1 1 10 10 TRP HD1 H 1 7.260 . . 1 . . . . 10 TRP HD1 . 20032 1 57 . 1 1 10 10 TRP HE1 H 1 10.15 . . 1 . . . . 10 TRP HE1 . 20032 1 58 . 1 1 10 10 TRP HE3 H 1 7.748 . . 1 . . . . 10 TRP HE3 . 20032 1 59 . 1 1 10 10 TRP HH2 H 1 7.165 . . 1 . . . . 10 TRP HH2 . 20032 1 60 . 1 1 10 10 TRP HZ2 H 1 7.458 . . 1 . . . . 10 TRP HZ2 . 20032 1 61 . 1 1 10 10 TRP HZ3 H 1 7.230 . . 1 . . . . 10 TRP HZ3 . 20032 1 62 . 1 1 10 10 TRP N N 15 124.1 . . 1 . . . . 10 TRP N . 20032 1 63 . 1 1 10 10 TRP NE1 N 15 129.2 . . 1 . . . . 10 TRP NE1 . 20032 1 64 . 1 1 11 11 MET H H 1 8.637 . . 1 . . . . 11 MET H . 20032 1 65 . 1 1 11 11 MET HA H 1 4.549 . . 1 . . . . 11 MET HA . 20032 1 66 . 1 1 11 11 MET HB2 H 1 1.995 . . 2 . . . . 11 MET HB2 . 20032 1 67 . 1 1 11 11 MET HB3 H 1 2.194 . . 2 . . . . 11 MET HB3 . 20032 1 68 . 1 1 11 11 MET HG2 H 1 2.423 . . 2 . . . . 11 MET HG2 . 20032 1 69 . 1 1 11 11 MET HG3 H 1 2.573 . . 2 . . . . 11 MET HG3 . 20032 1 70 . 1 1 11 11 MET N N 15 124.3 . . 1 . . . . 11 MET N . 20032 1 stop_ save_