################################### # 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 bmse001336 _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 . bmse001336 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001336 1 3 '1D 13C' 1 $sample_1 . bmse001336 1 4 '1D DEPT90' 1 $sample_1 . bmse001336 1 5 '1D DEPT135' 1 $sample_1 . bmse001336 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001336 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001336 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001336 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001336 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001336 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 . . bmse001336 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 BMET001336 C1 C 13 55.5354 . . 1 . . 1 . . . . . . bmse001336 1 2 2 1 . 1 1 1 BMET001336 C2 C 13 61.4274 . . 4 1 . 2 . . . . . . bmse001336 1 3 3 1 . 1 1 1 BMET001336 C3 C 13 61.5542 . . 4 1 . 2 . . . . . . bmse001336 1 4 4 1 . 1 1 1 BMET001336 C4 C 13 61.8838 . . 4 1 . 2 . . . . . . bmse001336 1 5 5 1 . 1 1 1 BMET001336 C5 C 13 61.9356 . . 4 1 . 2 . . . . . . bmse001336 1 6 6 1 . 1 1 1 BMET001336 C6 C 13 127.7899 . . 1 . . 3 . . . . . . bmse001336 1 7 7 1 . 1 1 1 BMET001336 C7 C 13 127.7899 . . 1 . . 4 . . . . . . bmse001336 1 8 8 1 . 1 1 1 BMET001336 C8 C 13 114.6872 . . 1 . . 5 . . . . . . bmse001336 1 9 9 1 . 1 1 1 BMET001336 C9 C 13 114.6872 . . 1 . . 6 . . . . . . bmse001336 1 10 10 1 . 1 1 1 BMET001336 C10 C 13 106.0735 . . 1 . . 7 . . . . . . bmse001336 1 11 11 1 . 1 1 1 BMET001336 C11 C 13 123.0644 . . 1 . . 8 . . . . . . bmse001336 1 12 12 1 . 1 1 1 BMET001336 C12 C 13 162.0122 . . 1 . . 9 . . . . . . bmse001336 1 13 13 1 . 1 1 1 BMET001336 C13 C 13 175.7979 . . 1 . . 10 . . . . . . bmse001336 1 14 14 1 . 1 1 1 BMET001336 C14 C 13 160.3716 . . 1 . . 11 . . . . . . bmse001336 1 15 15 1 . 1 1 1 BMET001336 C15 C 13 114.3215 . . 1 . . 12 . . . . . . bmse001336 1 16 16 1 . 1 1 1 BMET001336 C16 C 13 143.5781 . . 4 2 . 13 . . . . . . bmse001336 1 17 17 1 . 1 1 1 BMET001336 C17 C 13 147.1666 . . 1 . . 14 . . . . . . bmse001336 1 18 18 1 . 1 1 1 BMET001336 C18 C 13 137.7534 . . 4 2 . 13 . . . . . . bmse001336 1 19 19 1 . 1 1 1 BMET001336 C19 C 13 147.5386 . . 4 2 . 13 . . . . . . bmse001336 1 20 20 1 . 1 1 1 BMET001336 C20 C 13 150.9708 . . 4 2 . 13 . . . . . . bmse001336 1 21 28 1 . 1 1 1 BMET001336 H28 H 1 3.855 . . 1 . . 15 . . . . . . bmse001336 1 22 29 1 . 1 1 1 BMET001336 H29 H 1 3.855 . . 1 . . 16 . . . . . . bmse001336 1 23 30 1 . 1 1 1 BMET001336 H30 H 1 3.855 . . 1 . . 17 . . . . . . bmse001336 1 24 31 1 . 1 1 1 BMET001336 H31 H 1 3.8459 . . 4 3 . 18 . . . . . . bmse001336 1 25 32 1 . 1 1 1 BMET001336 H32 H 1 3.7777 . . 4 3 . 18 . . . . . . bmse001336 1 26 33 1 . 1 1 1 BMET001336 H33 H 1 3.9596 . . 4 3 . 18 . . . . . . bmse001336 1 27 34 1 . 1 1 1 BMET001336 H34 H 1 3.9596 . . 4 3 . 18 . . . . . . bmse001336 1 28 35 1 . 1 1 1 BMET001336 H35 H 1 3.8459 . . 4 3 . 18 . . . . . . bmse001336 1 29 36 1 . 1 1 1 BMET001336 H36 H 1 4.021 . . 4 3 . 18 . . . . . . bmse001336 1 30 37 1 . 1 1 1 BMET001336 H37 H 1 3.7777 . . 4 3 . 18 . . . . . . bmse001336 1 31 38 1 . 1 1 1 BMET001336 H38 H 1 4.021 . . 4 3 . 18 . . . . . . bmse001336 1 32 39 1 . 1 1 1 BMET001336 H39 H 1 3.7777 . . 4 3 . 18 . . . . . . bmse001336 1 33 40 1 . 1 1 1 BMET001336 H40 H 1 4.021 . . 4 3 . 18 . . . . . . bmse001336 1 34 41 1 . 1 1 1 BMET001336 H41 H 1 3.8459 . . 4 3 . 18 . . . . . . bmse001336 1 35 42 1 . 1 1 1 BMET001336 H42 H 1 3.9596 . . 4 3 . 18 . . . . . . bmse001336 1 36 43 1 . 1 1 1 BMET001336 H43 H 1 7.993 . . 1 . . 19 . . . . . . bmse001336 1 37 44 1 . 1 1 1 BMET001336 H44 H 1 7.993 . . 1 . . 20 . . . . . . bmse001336 1 38 45 1 . 1 1 1 BMET001336 H45 H 1 7.1382 . . 1 . . 21 . . . . . . bmse001336 1 39 46 1 . 1 1 1 BMET001336 H46 H 1 7.1382 . . 1 . . 22 . . . . . . bmse001336 1 40 47 1 . 1 1 1 BMET001336 H47 H 1 6.7696 . . 1 . . 23 . . . . . . bmse001336 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 bmse001336 1 1 3 bmse001336 1 1 4 bmse001336 1 1 5 bmse001336 1 2 16 bmse001336 1 2 18 bmse001336 1 2 19 bmse001336 1 2 20 bmse001336 1 3 24 bmse001336 1 3 25 bmse001336 1 3 26 bmse001336 1 3 27 bmse001336 1 3 28 bmse001336 1 3 29 bmse001336 1 3 30 bmse001336 1 3 31 bmse001336 1 3 32 bmse001336 1 3 33 bmse001336 1 3 34 bmse001336 1 3 35 bmse001336 1 stop_ save_