################################### # 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 36201 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 NOESY' 1 $thanatin isotropic 36201 1 2 '2D TOCSY' 1 $thanatin isotropic 36201 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 LYS H H 1 8.45 0.005 . 1 . . . . A 3 LYS H . 36201 1 2 . 1 . 1 3 3 LYS HA H 1 4.34 0.005 . 1 . . . . A 3 LYS HA . 36201 1 3 . 1 . 1 4 4 LYS H H 1 8.35 0.005 . 1 . . . . A 4 LYS H . 36201 1 4 . 1 . 1 4 4 LYS HA H 1 4.58 0.005 . 1 . . . . A 4 LYS HA . 36201 1 5 . 1 . 1 5 5 PRO HA H 1 4.46 0.005 . 1 . . . . A 5 PRO HA . 36201 1 6 . 1 . 1 6 6 VAL H H 1 8.09 0.005 . 1 . . . . A 6 VAL H . 36201 1 7 . 1 . 1 6 6 VAL HA H 1 4.37 0.005 . 1 . . . . A 6 VAL HA . 36201 1 8 . 1 . 1 7 7 PRO HA H 1 4.46 0.005 . 1 . . . . A 7 PRO HA . 36201 1 9 . 1 . 1 8 8 ILE H H 1 8.25 0.005 . 1 . . . . A 8 ILE H . 36201 1 10 . 1 . 1 8 8 ILE HA H 1 4.13 0.005 . 1 . . . . A 8 ILE HA . 36201 1 11 . 1 . 1 9 9 ILE H H 1 7.82 0.005 . 1 . . . . A 9 ILE H . 36201 1 12 . 1 . 1 9 9 ILE HA H 1 4.46 0.005 . 1 . . . . A 9 ILE HA . 36201 1 13 . 1 . 1 10 10 TYR H H 1 8.49 0.005 . 1 . . . . A 10 TYR H . 36201 1 14 . 1 . 1 10 10 TYR HA H 1 4.76 0.005 . 1 . . . . A 10 TYR HA . 36201 1 15 . 1 . 1 11 11 CYS H H 1 8.25 0.005 . 1 . . . . A 11 CYS H . 36201 1 16 . 1 . 1 11 11 CYS HA H 1 4.92 0.005 . 1 . . . . A 11 CYS HA . 36201 1 17 . 1 . 1 12 12 ASN H H 1 8.31 0.005 . 1 . . . . A 12 ASN H . 36201 1 18 . 1 . 1 12 12 ASN HA H 1 4.63 0.005 . 1 . . . . A 12 ASN HA . 36201 1 19 . 1 . 1 13 13 ARG H H 1 8.98 0.005 . 1 . . . . A 13 ARG H . 36201 1 20 . 1 . 1 13 13 ARG HA H 1 4.02 0.005 . 1 . . . . A 13 ARG HA . 36201 1 21 . 1 . 1 14 14 ARG H H 1 8.34 0.005 . 1 . . . . A 14 ARG H . 36201 1 22 . 1 . 1 14 14 ARG HA H 1 4.25 0.005 . 1 . . . . A 14 ARG HA . 36201 1 23 . 1 . 1 15 15 THR H H 1 7.61 0.005 . 1 . . . . A 15 THR H . 36201 1 24 . 1 . 1 15 15 THR HA H 1 4.35 0.005 . 1 . . . . A 15 THR HA . 36201 1 25 . 1 . 1 16 16 GLY H H 1 8.21 0.005 . 1 . . . . A 16 GLY H . 36201 1 26 . 1 . 1 16 16 GLY HA2 H 1 4.06 0.005 . 1 . . . . A 16 GLY HA2 . 36201 1 27 . 1 . 1 16 16 GLY HA3 H 1 4.06 0.005 . 1 . . . . A 16 GLY HA3 . 36201 1 28 . 1 . 1 17 17 LYS H H 1 7.59 0.005 . 1 . . . . A 17 LYS H . 36201 1 29 . 1 . 1 17 17 LYS HA H 1 4.49 0.005 . 1 . . . . A 17 LYS HA . 36201 1 30 . 1 . 1 18 18 CYS H H 1 8.73 0.005 . 1 . . . . A 18 CYS H . 36201 1 31 . 1 . 1 18 18 CYS HA H 1 5.33 0.005 . 1 . . . . A 18 CYS HA . 36201 1 32 . 1 . 1 19 19 GLN H H 1 8.79 0.005 . 1 . . . . A 19 GLN H . 36201 1 33 . 1 . 1 19 19 GLN HA H 1 4.61 0.005 . 1 . . . . A 19 GLN HA . 36201 1 34 . 1 . 1 20 20 ARG H H 1 8.63 0.005 . 1 . . . . A 20 ARG H . 36201 1 35 . 1 . 1 20 20 ARG HA H 1 4.61 0.005 . 1 . . . . A 20 ARG HA . 36201 1 36 . 1 . 1 21 21 MET H H 1 8.31 0.005 . 1 . . . . A 21 MET H . 36201 1 37 . 1 . 1 21 21 MET HA H 1 4.34 0.005 . 1 . . . . A 21 MET HA . 36201 1 stop_ save_