################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50322 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'ABD23ss Ha chemical shifts' _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 $chem_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' . . . 50322 1 2 '2D 1H-1H NOESY' . . . 50322 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50322 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 THR HA H 1 4.20 0.00 . 1 . . . . . 1 THR HA . 50322 1 2 . 1 . 1 2 2 SER HA H 1 4.51 0.00 . 1 . . . . . 2 SER HA . 50322 1 3 . 1 . 1 3 3 ASP HA H 1 4.53 0.00 . 1 . . . . . 3 ASP HA . 50322 1 4 . 1 . 1 4 4 PHE HA H 1 4.42 0.00 . 1 . . . . . 4 PHE HA . 50322 1 5 . 1 . 1 5 5 TYR HA H 1 4.38 0.00 . 1 . . . . . 5 TYR HA . 50322 1 6 . 1 . 1 6 6 PHE HA H 1 4.39 0.00 . 1 . . . . . 6 PHE HA . 50322 1 7 . 1 . 1 7 7 ASN HA H 1 4.52 0.00 . 1 . . . . . 7 ASN HA . 50322 1 8 . 1 . 1 8 8 ALA HA H 1 4.25 0.00 . 1 . . . . . 8 ALA HA . 50322 1 9 . 1 . 1 9 9 CYS HA H 1 4.39 0.00 . 1 . . . . . 9 CYS HA . 50322 1 10 . 1 . 1 10 10 ASN HA H 1 4.52 0.00 . 1 . . . . . 10 ASN HA . 50322 1 11 . 1 . 1 11 11 LYS HA H 1 4.19 0.00 . 1 . . . . . 11 LYS HA . 50322 1 12 . 1 . 1 12 12 ALA HA H 1 4.26 0.00 . 1 . . . . . 12 ALA HA . 50322 1 13 . 1 . 1 13 13 LYS HA H 1 4.42 0.00 . 1 . . . . . 13 LYS HA . 50322 1 14 . 1 . 1 14 14 THR HA H 1 4.50 0.00 . 1 . . . . . 14 THR HA . 50322 1 15 . 1 . 1 15 15 VAL HA H 1 3.73 0.00 . 1 . . . . . 15 VAL HA . 50322 1 16 . 1 . 1 16 16 GLU HA H 1 4.15 0.00 . 1 . . . . . 16 GLU HA . 50322 1 17 . 1 . 1 17 17 GLU HA H 1 4.19 0.00 . 1 . . . . . 17 GLU HA . 50322 1 18 . 1 . 1 18 18 VAL HA H 1 3.89 0.00 . 1 . . . . . 18 VAL HA . 50322 1 19 . 1 . 1 19 19 ASN HA H 1 4.50 0.00 . 1 . . . . . 19 ASN HA . 50322 1 20 . 1 . 1 20 20 ALA HA H 1 4.19 0.00 . 1 . . . . . 20 ALA HA . 50322 1 21 . 1 . 1 21 21 LEU HA H 1 4.25 0.00 . 1 . . . . . 21 LEU HA . 50322 1 22 . 1 . 1 22 22 CYS HA H 1 4.72 0.00 . 1 . . . . . 22 CYS HA . 50322 1 23 . 1 . 1 23 23 ASN HA H 1 4.63 0.00 . 1 . . . . . 23 ASN HA . 50322 1 24 . 1 . 1 24 24 GLU HA H 1 4.21 0.00 . 1 . . . . . 24 GLU HA . 50322 1 25 . 1 . 1 25 25 ILE HA H 1 4.04 0.00 . 1 . . . . . 25 ILE HA . 50322 1 26 . 1 . 1 26 26 LEU HA H 1 4.30 0.00 . 1 . . . . . 26 LEU HA . 50322 1 27 . 1 . 1 27 27 LYS HA H 1 4.29 0.00 . 1 . . . . . 27 LYS HA . 50322 1 28 . 1 . 1 28 28 ALA HA H 1 4.22 0.00 . 1 . . . . . 28 ALA HA . 50322 1 29 . 1 . 1 29 29 HIS HA H 1 4.63 0.00 . 1 . . . . . 29 HIS HA . 50322 1 30 . 1 . 1 30 30 ALA HA H 1 4.14 0.00 . 1 . . . . . 30 ALA HA . 50322 1 stop_ save_