################################### # 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_chem_shift_set01 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set01 _Assigned_chem_shift_list.Entry_ID bmse001250 _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 $chem_shift_ref_set01 _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 '1D 1H' 1 $sample_1 . bmse001250 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001250 1 3 '1D 13C' 1 $sample_1 . bmse001250 1 4 '1D DEPT90' 1 $sample_1 . bmse001250 1 5 '1D DEPT135' 1 $sample_1 . bmse001250 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001250 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001250 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001250 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001250 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001250 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 3 $software_topspin . . bmse001250 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 1 BMET001250 C1 C 13 43.996 . . 1 . . . . . . . . . bmse001250 1 2 2 1 1 1 1 BMET001250 C2 C 13 62.0948 . . 1 . . . . . . . . . bmse001250 1 3 3 1 1 1 1 BMET001250 C3 C 13 55.8693 . . 1 . . . . . . . . . bmse001250 1 4 4 1 1 1 1 BMET001250 C4 C 13 56.1173 . . 1 . . . . . . . . . bmse001250 1 5 5 1 1 1 1 BMET001250 C5 C 13 110.8313 . . 4 . . . . . . . . . bmse001250 1 6 6 1 1 1 1 BMET001250 C6 C 13 118.9488 . . 4 . . . . . . . . . bmse001250 1 7 7 1 1 1 1 BMET001250 C7 C 13 29.4134 . . 1 . . . . . . . . . bmse001250 1 8 8 1 1 1 1 BMET001250 C8 C 13 52.7547 . . 1 . . . . . . . . . bmse001250 1 9 9 1 1 1 1 BMET001250 C9 C 13 35.9225 . . 1 . . . . . . . . . bmse001250 1 10 10 1 1 1 1 BMET001250 C10 C 13 111.0769 . . 1 . . . . . . . . . bmse001250 1 11 11 1 1 1 1 BMET001250 C11 C 13 120.1562 . . 4 . . . . . . . . . bmse001250 1 12 12 1 1 1 1 BMET001250 C12 C 13 125.9072 . . 4 . . . . . . . . . bmse001250 1 13 13 1 1 1 1 BMET001250 C13 C 13 62.8878 . . 1 . . . . . . . . . bmse001250 1 14 14 1 1 1 1 BMET001250 C14 C 13 143.9466 . . 1 . . . . . . . . . bmse001250 1 15 15 1 1 1 1 BMET001250 C15 C 13 151.2115 . . 1 . . . . . . . . . bmse001250 1 16 16 1 1 1 1 BMET001250 C16 C 13 129.2766 . . 4 . . . . . . . . . bmse001250 1 17 17 1 1 1 1 BMET001250 C17 C 13 130.0215 . . 4 . . . . . . . . . bmse001250 1 18 18 1 1 1 1 BMET001250 C18 C 13 130.1786 . . 4 . . . . . . . . . bmse001250 1 19 19 1 1 1 1 BMET001250 C19 C 13 149.4279 . . 1 . . . . . . . . . bmse001250 1 20 20 1 1 1 1 BMET001250 C20 C 13 142.0942 . . 1 . . . . . . . . . bmse001250 1 21 26 1 1 1 1 BMET001250 H26 H 1 2.5308 . . 1 . . . . . . . . . bmse001250 1 22 27 1 1 1 1 BMET001250 H27 H 1 2.5308 . . 1 . . . . . . . . . bmse001250 1 23 28 1 1 1 1 BMET001250 H28 H 1 2.5308 . . 1 . . . . . . . . . bmse001250 1 24 29 1 1 1 1 BMET001250 H29 H 1 3.6967 . . 1 . . . . . . . . . bmse001250 1 25 30 1 1 1 1 BMET001250 H30 H 1 3.6967 . . 1 . . . . . . . . . bmse001250 1 26 31 1 1 1 1 BMET001250 H31 H 1 3.6967 . . 1 . . . . . . . . . bmse001250 1 27 32 1 1 1 1 BMET001250 H32 H 1 3.9059 . . 1 . . . . . . . . . bmse001250 1 28 33 1 1 1 1 BMET001250 H33 H 1 3.9059 . . 1 . . . . . . . . . bmse001250 1 29 34 1 1 1 1 BMET001250 H34 H 1 3.9059 . . 1 . . . . . . . . . bmse001250 1 30 35 1 1 1 1 BMET001250 H35 H 1 3.9129 . . 1 . . . . . . . . . bmse001250 1 31 36 1 1 1 1 BMET001250 H36 H 1 3.9129 . . 1 . . . . . . . . . bmse001250 1 32 37 1 1 1 1 BMET001250 H37 H 1 3.9129 . . 1 . . . . . . . . . bmse001250 1 33 38 1 1 1 1 BMET001250 H38 H 1 6.8359 . . 4 . . . . . . . . . bmse001250 1 34 39 1 1 1 1 BMET001250 H39 H 1 6.8537 . . 4 . . . . . . . . . bmse001250 1 35 40 1 1 1 1 BMET001250 H40 H 1 2.7039 . . 2 . . . . . . . . . bmse001250 1 36 41 1 1 1 1 BMET001250 H41 H 1 3.1748 . . 2 . . . . . . . . . bmse001250 1 37 42 1 1 1 1 BMET001250 H42 H 1 2.4726 . . 2 . . . . . . . . . bmse001250 1 38 43 1 1 1 1 BMET001250 H43 H 1 3.0131 . . 2 . . . . . . . . . bmse001250 1 39 44 1 1 1 1 BMET001250 H44 H 1 2.4343 . . 2 . . . . . . . . . bmse001250 1 40 45 1 1 1 1 BMET001250 H45 H 1 3.0415 . . 2 . . . . . . . . . bmse001250 1 41 46 1 1 1 1 BMET001250 H46 H 1 6.7029 . . 1 . . . . . . . . . bmse001250 1 42 47 1 1 1 1 BMET001250 H47 H 1 2.8492 . . 1 . . . . . . . . . bmse001250 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 5 bmse001250 1 1 6 bmse001250 1 2 11 bmse001250 1 2 12 bmse001250 1 2 16 bmse001250 1 2 17 bmse001250 1 2 18 bmse001250 1 3 33 bmse001250 1 3 34 bmse001250 1 4 35 bmse001250 1 4 36 bmse001250 1 5 37 bmse001250 1 5 38 bmse001250 1 6 39 bmse001250 1 6 40 bmse001250 1 stop_ save_