################################### # 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 bmse001339 _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_TMS _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 . bmse001339 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001339 1 3 '1D 13C' 1 $sample_1 . bmse001339 1 4 '1D DEPT90' 1 $sample_1 . bmse001339 1 5 '1D DEPT135' 1 $sample_1 . bmse001339 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001339 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001339 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001339 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001339 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001339 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 . . bmse001339 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 1 BMET001339 C1 C 13 17.0125 . . 1 . . 1 . . . . . . bmse001339 1 2 2 1 . 1 1 1 BMET001339 C2 C 13 55.6651 . . 4 1 . 2 . . . . . . bmse001339 1 3 3 1 . 1 1 1 BMET001339 C3 C 13 59.7201 . . 4 1 . 2 . . . . . . bmse001339 1 4 4 1 . 1 1 1 BMET001339 C4 C 13 60.3272 . . 4 1 . 2 . . . . . . bmse001339 1 5 5 1 . 1 1 1 BMET001339 C5 C 13 133.3805 . . 1 . . 3 . . . . . . bmse001339 1 6 6 1 . 1 1 1 BMET001339 C6 C 13 124.5982 . . 1 . . 4 . . . . . . bmse001339 1 7 7 1 . 1 1 1 BMET001339 C7 C 13 125.9543 . . 1 . . 5 . . . . . . bmse001339 1 8 8 1 . 1 1 1 BMET001339 C8 C 13 104.3717 . . 1 . . 6 . . . . . . bmse001339 1 9 9 1 . 1 1 1 BMET001339 C9 C 13 136.8951 . . 1 . . 7 . . . . . . bmse001339 1 10 10 1 . 1 1 1 BMET001339 C10 C 13 114.8606 . . 1 . . 8 . . . . . . bmse001339 1 11 11 1 . 1 1 1 BMET001339 C11 C 13 126.7197 . . 1 . . 9 . . . . . . bmse001339 1 12 12 1 . 1 1 1 BMET001339 C12 C 13 159.8483 . . 1 . . 10 . . . . . . bmse001339 1 13 13 1 . 1 1 1 BMET001339 C13 C 13 153.1167 . . 1 . . 11 . . . . . . bmse001339 1 14 14 1 . 1 1 1 BMET001339 C14 C 13 134.5055 . . 1 . . 12 . . . . . . bmse001339 1 15 15 1 . 1 1 1 BMET001339 C15 C 13 145.7358 . . 1 . . 13 . . . . . . bmse001339 1 16 16 1 . 1 1 1 BMET001339 C16 C 13 141.6236 . . 1 . . 14 . . . . . . bmse001339 1 17 17 1 . 1 1 1 BMET001339 C17 C 13 133.9661 . . 1 . . 15 . . . . . . bmse001339 1 18 18 1 . 1 1 1 BMET001339 C18 C 13 144.1483 . . 1 . . 16 . . . . . . bmse001339 1 19 19 1 . 1 1 1 BMET001339 C19 C 13 129.5188 . . 1 . . 17 . . . . . . bmse001339 1 20 20 1 . 1 1 1 BMET001339 C20 C 13 148.1066 . . 1 . . 18 . . . . . . bmse001339 1 21 21 1 . 1 1 1 BMET001339 C21 C 13 175.9364 . . 1 . . 19 . . . . . . bmse001339 1 22 22 1 . 1 1 1 BMET001339 C22 C 13 180.3143 . . 1 . . 20 . . . . . . bmse001339 1 23 23 1 . 1 1 1 BMET001339 C23 C 13 136.1837 . . 1 . . 21 . . . . . . bmse001339 1 24 24 1 . 1 1 1 BMET001339 C24 C 13 135.7004 . . 1 . . 22 . . . . . . bmse001339 1 25 25 1 . 1 1 1 BMET001339 C25 C 13 167.0562 . . 1 . . 23 . . . . . . bmse001339 1 26 38 1 . 1 1 1 BMET001339 H38 H 1 2.1773 . . 1 . . 24 . . . . . . bmse001339 1 27 39 1 . 1 1 1 BMET001339 H39 H 1 2.1773 . . 1 . . 25 . . . . . . bmse001339 1 28 40 1 . 1 1 1 BMET001339 H40 H 1 2.1773 . . 1 . . 26 . . . . . . bmse001339 1 29 41 1 . 1 1 1 BMET001339 H41 H 1 3.7648 . . 4 2 . 27 . . . . . . bmse001339 1 30 42 1 . 1 1 1 BMET001339 H42 H 1 3.8182 . . 4 2 . 27 . . . . . . bmse001339 1 31 43 1 . 1 1 1 BMET001339 H43 H 1 3.8569 . . 4 2 . 27 . . . . . . bmse001339 1 32 44 1 . 1 1 1 BMET001339 H44 H 1 3.7648 . . 4 2 . 27 . . . . . . bmse001339 1 33 45 1 . 1 1 1 BMET001339 H45 H 1 3.8182 . . 4 2 . 27 . . . . . . bmse001339 1 34 46 1 . 1 1 1 BMET001339 H46 H 1 3.8569 . . 4 2 . 27 . . . . . . bmse001339 1 35 47 1 . 1 1 1 BMET001339 H47 H 1 3.7648 . . 4 2 . 27 . . . . . . bmse001339 1 36 48 1 . 1 1 1 BMET001339 H48 H 1 3.8182 . . 4 2 . 27 . . . . . . bmse001339 1 37 49 1 . 1 1 1 BMET001339 H49 H 1 3.8569 . . 4 2 . 27 . . . . . . bmse001339 1 38 50 1 . 1 1 1 BMET001339 H50 H 1 8.3667 . . 1 . . 28 . . . . . . bmse001339 1 39 51 1 . 1 1 1 BMET001339 H51 H 1 6.7205 . . 1 . . 29 . . . . . . bmse001339 1 40 52 1 . 1 1 1 BMET001339 H52 H 1 9.0157 . . 1 . . 30 . . . . . . bmse001339 1 41 53 1 . 1 1 1 BMET001339 H53 H 1 6.7087 . . 1 . . 31 . . . . . . bmse001339 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 2 bmse001339 1 1 3 bmse001339 1 1 4 bmse001339 1 2 29 bmse001339 1 2 30 bmse001339 1 2 31 bmse001339 1 2 32 bmse001339 1 2 33 bmse001339 1 2 34 bmse001339 1 2 35 bmse001339 1 2 36 bmse001339 1 2 37 bmse001339 1 stop_ save_