################################### # 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 52997 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'chemical shift assignments' _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-15N HSQC' . . . 52997 1 2 '2D 1H-13C HSQC aliphatic' . . . 52997 1 3 '2D 1H-13C HSQC aromatic' . . . 52997 1 4 '2D 1H-1H TOCSY' . . . 52997 1 5 '2D 1H-1H COSY' . . . 52997 1 6 '1D 13C' . . . 52997 1 7 '1D 19F' . . . 52997 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 . . 52997 1 2 $software_2 . . 52997 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 3 3 FTR H H 1 8.278 0.000 . 1 . . . . . 3 FTR H . 52997 1 2 . 1 . 1 3 3 FTR HA H 1 4.644 0.000 . 1 . . . . . 3 FTR HA . 52997 1 3 . 1 . 1 3 3 FTR HB2 H 1 3.236 0.000 . 2 . . . . . 3 FTR HB2 . 52997 1 4 . 1 . 1 3 3 FTR HB3 H 1 3.213 0.000 . 2 . . . . . 3 FTR HB3 . 52997 1 5 . 1 . 1 3 3 FTR HD1 H 1 7.310 0.000 . 1 . . . . . 3 FTR HD1 . 52997 1 6 . 1 . 1 3 3 FTR HE1 H 1 10.288 0.000 . 1 . . . . . 3 FTR HE1 . 52997 1 7 . 1 . 1 3 3 FTR HE3 H 1 7.307 0.000 . 1 . . . . . 3 FTR HE3 . 52997 1 8 . 1 . 1 3 3 FTR HZ2 H 1 7.438 0.000 . 1 . . . . . 3 FTR HZ2 . 52997 1 9 . 1 . 1 3 3 FTR HH2 H 1 7.016 0.000 . 1 . . . . . 3 FTR HH2 . 52997 1 10 . 1 . 1 3 3 FTR C C 13 176.090 0.000 . 1 . . . . . 3 FTR C . 52997 1 11 . 1 . 1 3 3 FTR CA C 13 57.494 0.000 . 1 . . . . . 3 FTR CA . 52997 1 12 . 1 . 1 3 3 FTR CB C 13 29.662 0.004 . 1 . . . . . 3 FTR CB . 52997 1 13 . 1 . 1 3 3 FTR CG C 13 111.600 0.000 . 1 . . . . . 3 FTR CG . 52997 1 14 . 1 . 1 3 3 FTR CD1 C 13 129.342 0.000 . 1 . . . . . 3 FTR CD1 . 52997 1 15 . 1 . 1 3 3 FTR CD2 C 13 129.900 0.000 . 1 . . . . . 3 FTR CD2 . 52997 1 16 . 1 . 1 3 3 FTR CE2 C 13 135.500 0.000 . 1 . . . . . 3 FTR CE2 . 52997 1 17 . 1 . 1 3 3 FTR CE3 C 13 105.652 0.000 . 1 . . . . . 3 FTR CE3 . 52997 1 18 . 1 . 1 3 3 FTR CZ2 C 13 115.503 0.000 . 1 . . . . . 3 FTR CZ2 . 52997 1 19 . 1 . 1 3 3 FTR CZ3 C 13 119.100 0.000 . 1 . . . . . 3 FTR CZ3 . 52997 1 20 . 1 . 1 3 3 FTR CH2 C 13 112.910 0.000 . 1 . . . . . 3 FTR CH2 . 52997 1 21 . 1 . 1 3 3 FTR N N 15 121.625 0.000 . 1 . . . . . 3 FTR N . 52997 1 22 . 1 . 1 3 3 FTR NE1 N 15 129.778 0.000 . 1 . . . . . 3 FTR NE1 . 52997 1 23 . 1 . 1 3 3 FTR FZ3 F 19 -124.660 0.000 . 1 . . . . . 3 FTR FZ3 . 52997 1 stop_ save_