################################### # 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 34372 _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 1H-1H COSY' . . . 34372 1 2 '2D 1H-1H NOESY' . . . 34372 1 3 '2D 1H-13C HSQC' . . . 34372 1 4 '2D 1H-13C HMBC' . . . 34372 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.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 PHE H H 1 8.207 . . 1 . . . . A 1 PHE H1 . 34372 1 2 . 1 1 1 1 PHE HA H 1 4.431 . . 1 . . . . A 1 PHE HA . 34372 1 3 . 1 1 1 1 PHE CA C 13 55.350 . . 1 . . . . A 1 PHE CA . 34372 1 4 . 1 1 1 1 PHE CB C 13 53.266 . . 1 . . . . A 1 PHE CB . 34372 1 5 . 1 1 2 2 DHA C C 13 166.698 . . 1 . . . . A 2 DHA C . 34372 1 6 . 1 1 2 2 DHA CA C 13 137.872 . . 1 . . . . A 2 DHA CA . 34372 1 7 . 1 1 2 2 DHA CB C 13 107.667 . . 1 . . . . A 2 DHA CB . 34372 1 8 . 1 1 3 3 DAL H H 1 8.572 . . 1 . . . . A 3 DAL H . 34372 1 9 . 1 1 3 3 DAL C C 13 173.460 . . 1 . . . . A 3 DAL C . 34372 1 10 . 1 1 3 3 DAL CA C 13 56.066 . . 1 . . . . A 3 DAL CA . 34372 1 11 . 1 1 3 3 DAL CB C 13 36.347 . . 1 . . . . A 3 DAL CB . 34372 1 12 . 1 1 3 3 DAL HA H 1 4.589 . . 1 . . . . A 3 DAL HA . 34372 1 13 . 1 1 4 4 LEU H H 1 8.396 . . 1 . . . . A 4 LEU H . 34372 1 14 . 1 1 4 4 LEU HA H 1 4.186 . . 1 . . . . A 4 LEU HA . 34372 1 15 . 1 1 4 4 LEU C C 13 173.692 . . 1 . . . . A 4 LEU C . 34372 1 16 . 1 1 4 4 LEU CA C 13 55.109 . . 1 . . . . A 4 LEU CA . 34372 1 17 . 1 1 4 4 LEU CB C 13 40.823 . . 1 . . . . A 4 LEU CB . 34372 1 18 . 1 1 5 5 DHA H H 1 8.813 . . 1 . . . . A 5 DHA H . 34372 1 19 . 1 1 5 5 DHA C C 13 167.851 . . 1 . . . . A 5 DHA C . 34372 1 20 . 1 1 5 5 DHA CA C 13 138.086 . . 1 . . . . A 5 DHA CA . 34372 1 21 . 1 1 5 5 DHA CB C 13 108.920 . . 1 . . . . A 5 DHA CB . 34372 1 22 . 1 1 6 6 LEU H H 1 8.431 . . 1 . . . . A 6 LEU H . 34372 1 23 . 1 1 6 6 LEU HA H 1 4.372 . . 1 . . . . A 6 LEU HA . 34372 1 24 . 1 1 6 6 LEU C C 13 174.745 . . 1 . . . . A 6 LEU C . 34372 1 25 . 1 1 6 6 LEU CA C 13 54.290 . . 1 . . . . A 6 LEU CA . 34372 1 26 . 1 1 6 6 LEU CB C 13 41.597 . . 1 . . . . A 6 LEU CB . 34372 1 27 . 1 1 7 7 CYS H H 1 7.941 . . 1 . . . . A 7 CYS H . 34372 1 28 . 1 1 7 7 CYS HA H 1 4.539 . . 1 . . . . A 7 CYS HA . 34372 1 29 . 1 1 7 7 CYS C C 13 173.022 . . 1 . . . . A 7 CYS C . 34372 1 30 . 1 1 7 7 CYS CA C 13 57.298 . . 1 . . . . A 7 CYS CA . 34372 1 31 . 1 1 7 7 CYS CB C 13 36.375 . . 1 . . . . A 7 CYS CB . 34372 1 32 . 1 1 8 8 ALA H H 1 8.299 . . 1 . . . . A 8 ALA H . 34372 1 33 . 1 1 8 8 ALA HA H 1 4.174 . . 1 . . . . A 8 ALA HA . 34372 1 34 . 1 1 8 8 ALA C C 13 176.921 . . 1 . . . . A 8 ALA C . 34372 1 35 . 1 1 8 8 ALA CA C 13 50.844 . . 1 . . . . A 8 ALA CA . 34372 1 36 . 1 1 8 8 ALA CB C 13 20.480 . . 1 . . . . A 8 ALA CB . 34372 1 stop_ save_