################################### # 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 bmse001223 _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 . bmse001223 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001223 1 3 '1D 13C' 1 $sample_1 . bmse001223 1 4 '1D DEPT90' 1 $sample_1 . bmse001223 1 5 '1D DEPT135' 1 $sample_1 . bmse001223 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001223 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001223 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001223 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001223 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001223 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 . . bmse001223 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 BMET001223 C1 C 13 56.4991 . . 1 . . . . . . . . . bmse001223 1 2 2 1 1 1 1 BMET001223 C2 C 13 113.5393 . . 4 . . . . . . . . . bmse001223 1 3 3 1 1 1 1 BMET001223 C3 C 13 115.5299 . . 4 . . . . . . . . . bmse001223 1 4 4 1 1 1 1 BMET001223 C4 C 13 122.2448 . . 4 . . . . . . . . . bmse001223 1 5 5 1 1 1 1 BMET001223 C5 C 13 122.9674 . . 4 . . . . . . . . . bmse001223 1 6 6 1 1 1 1 BMET001223 C6 C 13 71.7016 . . 1 . . . . . . . . . bmse001223 1 7 7 1 1 1 1 BMET001223 C7 C 13 66.732 . . 1 . . . . . . . . . bmse001223 1 8 8 1 1 1 1 BMET001223 C8 C 13 69.5479 . . 1 . . . . . . . . . bmse001223 1 9 9 1 1 1 1 BMET001223 C9 C 13 151.0893 . . 1 . . . . . . . . . bmse001223 1 10 10 1 1 1 1 BMET001223 C10 C 13 149.7202 . . 1 . . . . . . . . . bmse001223 1 11 11 1 1 1 1 BMET001223 C11 C 13 159.7917 . . 1 . . . . . . . . . bmse001223 1 12 18 1 1 1 1 BMET001223 H18 H 1 3.8281 . . 1 . . . . . . . . . bmse001223 1 13 19 1 1 1 1 BMET001223 H19 H 1 3.8281 . . 1 . . . . . . . . . bmse001223 1 14 20 1 1 1 1 BMET001223 H20 H 1 3.8281 . . 1 . . . . . . . . . bmse001223 1 15 21 1 1 1 1 BMET001223 H21 H 1 6.879 . . 4 . . . . . . . . . bmse001223 1 16 22 1 1 1 1 BMET001223 H22 H 1 6.929 . . 4 . . . . . . . . . bmse001223 1 17 23 1 1 1 1 BMET001223 H23 H 1 6.9585 . . 4 . . . . . . . . . bmse001223 1 18 24 1 1 1 1 BMET001223 H24 H 1 6.9653 . . 4 . . . . . . . . . bmse001223 1 19 25 1 1 1 1 BMET001223 H25 H 1 3.9833 . . 4 . . . . . . . . . bmse001223 1 20 26 1 1 1 1 BMET001223 H26 H 1 4.0282 . . 4 . . . . . . . . . bmse001223 1 21 27 1 1 1 1 BMET001223 H27 H 1 4.133 . . 4 . . . . . . . . . bmse001223 1 22 28 1 1 1 1 BMET001223 H28 H 1 4.1799 . . 4 . . . . . . . . . bmse001223 1 23 29 1 1 1 1 BMET001223 H29 H 1 4.13 . . 1 . . . . . . . . . bmse001223 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 bmse001223 1 1 3 bmse001223 1 1 4 bmse001223 1 1 5 bmse001223 1 2 15 bmse001223 1 2 16 bmse001223 1 2 17 bmse001223 1 2 18 bmse001223 1 3 19 bmse001223 1 3 20 bmse001223 1 4 21 bmse001223 1 4 22 bmse001223 1 stop_ save_