################################### # 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_tAIP-III_D2A_assignments _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode tAIP-III_D2A_assignments _Assigned_chem_shift_list.Entry_ID 21042 _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 1H-1H TOCSY' 1 $sample_1 isotropic 21042 1 2 '2D 1H-1H COSY' 1 $sample_1 isotropic 21042 1 3 '2D 1H-1H ROESY' 1 $sample_1 isotropic 21042 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 ACE H1 H 1 1.869 0.005 . 1 . . . . c1 A HA# . 21042 1 2 . 1 1 1 1 ACE H2 H 1 1.869 0.005 . 1 . . . . c1 A HA# . 21042 1 3 . 1 1 1 1 ACE H3 H 1 1.869 0.005 . 1 . . . . c1 A HA# . 21042 1 4 . 1 1 2 2 CYS H H 1 8.081 0.004 . 1 . . . . 2 C HN . 21042 1 5 . 1 1 2 2 CYS HA H 1 4.321 0.004 . 1 . . . . 2 C HA . 21042 1 6 . 1 1 2 2 CYS HB2 H 1 3.195 0.005 . 1 . . . . 2 C HB1 . 21042 1 7 . 1 1 2 2 CYS HB3 H 1 2.788 0.004 . 1 . . . . 2 C HB2 . 21042 1 8 . 1 1 3 3 ALA H H 1 8.116 0.003 . 1 . . . . 3 A HN . 21042 1 9 . 1 1 3 3 ALA HA H 1 4.110 0.002 . 1 . . . . 3 A HA . 21042 1 10 . 1 1 3 3 ALA HB1 H 1 1.137 0.006 . 1 . . . . 3 A HB# . 21042 1 11 . 1 1 3 3 ALA HB2 H 1 1.137 0.006 . 1 . . . . 3 A HB# . 21042 1 12 . 1 1 3 3 ALA HB3 H 1 1.137 0.006 . 1 . . . . 3 A HB# . 21042 1 13 . 1 1 4 4 PHE H H 1 8.053 0.004 . 1 . . . . 4 F HN . 21042 1 14 . 1 1 4 4 PHE HA H 1 4.334 0.002 . 1 . . . . 4 F HA . 21042 1 15 . 1 1 4 4 PHE HB2 H 1 3.121 0.006 . 1 . . . . 4 F HB1 . 21042 1 16 . 1 1 4 4 PHE HB3 H 1 3.058 0.006 . 1 . . . . 4 F HB2 . 21042 1 17 . 1 1 4 4 PHE HD1 H 1 7.177 0.005 . 3 . . . . 4 F HD# . 21042 1 18 . 1 1 4 4 PHE HD2 H 1 7.177 0.005 . 3 . . . . 4 F HD# . 21042 1 19 . 1 1 4 4 PHE HE1 H 1 7.274 0.004 . 3 . . . . 4 F HE# . 21042 1 20 . 1 1 4 4 PHE HE2 H 1 7.274 0.004 . 3 . . . . 4 F HE# . 21042 1 21 . 1 1 5 5 LEU H H 1 7.859 0.005 . 1 . . . . 5 L HN . 21042 1 22 . 1 1 5 5 LEU HA H 1 4.130 0.002 . 1 . . . . 5 L HA . 21042 1 23 . 1 1 5 5 LEU HB2 H 1 1.670 0.004 . 1 . . . . 5 L HB1 . 21042 1 24 . 1 1 5 5 LEU HB3 H 1 1.502 0.004 . 1 . . . . 5 L HB2 . 21042 1 25 . 1 1 5 5 LEU HD11 H 1 0.779 0.007 . 2 . . . . 5 L HD1# . 21042 1 26 . 1 1 5 5 LEU HD12 H 1 0.779 0.007 . 2 . . . . 5 L HD1# . 21042 1 27 . 1 1 5 5 LEU HD13 H 1 0.779 0.007 . 2 . . . . 5 L HD1# . 21042 1 28 . 1 1 5 5 LEU HD21 H 1 0.697 0.004 . 2 . . . . 5 L HD2# . 21042 1 29 . 1 1 5 5 LEU HD22 H 1 0.697 0.004 . 2 . . . . 5 L HD2# . 21042 1 30 . 1 1 5 5 LEU HD23 H 1 0.697 0.004 . 2 . . . . 5 L HD2# . 21042 1 31 . 1 1 5 5 LEU HG H 1 1.210 0.006 . 1 . . . . 5 L HG . 21042 1 32 . 1 1 6 6 LEU H H 1 8.210 0.004 . 1 . . . . 6 L HN . 21042 1 33 . 1 1 6 6 LEU HA H 1 4.519 0.001 . 1 . . . . 6 L HA . 21042 1 34 . 1 1 6 6 LEU HB2 H 1 1.720 0.007 . 1 . . . . 6 L HB1 . 21042 1 35 . 1 1 6 6 LEU HB3 H 1 1.656 0.011 . 1 . . . . 6 L HB2 . 21042 1 36 . 1 1 6 6 LEU HD11 H 1 0.879 0.005 . 2 . . . . 6 L HD1# . 21042 1 37 . 1 1 6 6 LEU HD12 H 1 0.879 0.005 . 2 . . . . 6 L HD1# . 21042 1 38 . 1 1 6 6 LEU HD13 H 1 0.879 0.005 . 2 . . . . 6 L HD1# . 21042 1 39 . 1 1 6 6 LEU HD21 H 1 0.777 0.003 . 2 . . . . 6 L HD2# . 21042 1 40 . 1 1 6 6 LEU HD22 H 1 0.777 0.003 . 2 . . . . 6 L HD2# . 21042 1 41 . 1 1 6 6 LEU HD23 H 1 0.777 0.003 . 2 . . . . 6 L HD2# . 21042 1 42 . 1 1 6 6 LEU HG H 1 1.562 0.013 . 1 . . . . 6 L HG . 21042 1 stop_ save_