################################### # 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 bmse001318 _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_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 . bmse001318 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001318 1 3 '1D 13C' 1 $sample_1 . bmse001318 1 4 '1D DEPT90' 1 $sample_1 . bmse001318 1 5 '1D DEPT135' 1 $sample_1 . bmse001318 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001318 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001318 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001318 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001318 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001318 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 . . bmse001318 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 BMET001318 C1 C 13 55.6501 . . 1 . . . . . . . . . bmse001318 1 2 2 1 1 1 1 BMET001318 C2 C 13 111.6119 . . 4 . . . . . . . . . bmse001318 1 3 3 1 1 1 1 BMET001318 C3 C 13 116.3657 . . 4 . . . . . . . . . bmse001318 1 4 4 1 1 1 1 BMET001318 C4 C 13 115.2853 . . 4 . . . . . . . . . bmse001318 1 5 5 1 1 1 1 BMET001318 C5 C 13 116.6804 . . 4 . . . . . . . . . bmse001318 1 6 6 1 1 1 1 BMET001318 C6 C 13 121.4147 . . 4 . . . . . . . . . bmse001318 1 7 7 1 1 1 1 BMET001318 C7 C 13 120.5215 . . 4 . . . . . . . . . bmse001318 1 8 8 1 1 1 1 BMET001318 C8 C 13 96.054 . . 1 . . . . . . . . . bmse001318 1 9 9 1 1 1 1 BMET001318 C9 C 13 95.0274 . . 1 . . . . . . . . . bmse001318 1 10 10 1 1 1 1 BMET001318 C10 C 13 60.1624 . . 1 . . . . . . . . . bmse001318 1 11 11 1 1 1 1 BMET001318 C11 C 13 127.4634 . . 1 . . . . . . . . . bmse001318 1 12 12 1 1 1 1 BMET001318 C12 C 13 130.1051 . . 1 . . . . . . . . . bmse001318 1 13 13 1 1 1 1 BMET001318 C13 C 13 166.8115 . . 1 . . . . . . . . . bmse001318 1 14 14 1 1 1 1 BMET001318 C14 C 13 146.9872 . . 1 . . . . . . . . . bmse001318 1 15 15 1 1 1 1 BMET001318 C15 C 13 163.2988 . . 1 . . . . . . . . . bmse001318 1 16 16 1 1 1 1 BMET001318 C16 C 13 143.2685 . . 4 . . . . . . . . . bmse001318 1 17 17 1 1 1 1 BMET001318 C17 C 13 147.6185 . . 1 . . . . . . . . . bmse001318 1 18 18 1 1 1 1 BMET001318 C18 C 13 143.6684 . . 4 . . . . . . . . . bmse001318 1 19 19 1 1 1 1 BMET001318 C19 C 13 162.4988 . . 1 . . . . . . . . . bmse001318 1 20 20 1 1 1 1 BMET001318 C20 C 13 75.8656 . . 1 . . . . . . . . . bmse001318 1 21 21 1 1 1 1 BMET001318 C21 C 13 100.4691 . . 1 . . . . . . . . . bmse001318 1 22 22 1 1 1 1 BMET001318 C22 C 13 197.8914 . . 1 . . . . . . . . . bmse001318 1 23 23 1 1 1 1 BMET001318 C23 C 13 71.445 . . 1 . . . . . . . . . bmse001318 1 24 24 1 1 1 1 BMET001318 C24 C 13 78.1188 . . 1 . . . . . . . . . bmse001318 1 25 25 1 1 1 1 BMET001318 C25 C 13 82.556 . . 1 . . . . . . . . . bmse001318 1 26 36 1 1 1 1 BMET001318 H36 H 1 3.7816 . . 1 . . . . . . . . . bmse001318 1 27 37 1 1 1 1 BMET001318 H37 H 1 3.7816 . . 1 . . . . . . . . . bmse001318 1 28 38 1 1 1 1 BMET001318 H38 H 1 3.7816 . . 1 . . . . . . . . . bmse001318 1 29 39 1 1 1 1 BMET001318 H39 H 1 6.811 . . 4 . . . . . . . . . bmse001318 1 30 40 1 1 1 1 BMET001318 H40 H 1 6.8685 . . 4 . . . . . . . . . bmse001318 1 31 41 1 1 1 1 BMET001318 H41 H 1 7.0186 . . 4 . . . . . . . . . bmse001318 1 32 42 1 1 1 1 BMET001318 H42 H 1 6.9861 . . 4 . . . . . . . . . bmse001318 1 33 43 1 1 1 1 BMET001318 H43 H 1 7.0261 . . 4 . . . . . . . . . bmse001318 1 34 44 1 1 1 1 BMET001318 H44 H 1 7.0936 . . 4 . . . . . . . . . bmse001318 1 35 45 1 1 1 1 BMET001318 H45 H 1 5.9256 . . 1 . . . . . . . . . bmse001318 1 36 46 1 1 1 1 BMET001318 H46 H 1 5.8804 . . 1 . . . . . . . . . bmse001318 1 37 47 1 1 1 1 BMET001318 H47 H 1 3.3507 . . 2 . . . . . . . . . bmse001318 1 38 48 1 1 1 1 BMET001318 H48 H 1 3.5449 . . 2 . . . . . . . . . bmse001318 1 39 49 1 1 1 1 BMET001318 H49 H 1 4.909 . . 1 . . . . . . . . . bmse001318 1 40 50 1 1 1 1 BMET001318 H50 H 1 4.6272 . . 1 . . . . . . . . . bmse001318 1 41 51 1 1 1 1 BMET001318 H51 H 1 4.1799 . . 1 . . . . . . . . . bmse001318 1 42 52 1 1 1 1 BMET001318 H52 H 1 5.0803 . . 1 . . . . . . . . . bmse001318 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 bmse001318 1 1 4 bmse001318 1 1 6 bmse001318 1 2 3 bmse001318 1 2 5 bmse001318 1 2 7 bmse001318 1 3 16 bmse001318 1 3 18 bmse001318 1 4 29 bmse001318 1 4 31 bmse001318 1 4 33 bmse001318 1 5 30 bmse001318 1 5 32 bmse001318 1 5 34 bmse001318 1 6 37 bmse001318 1 6 38 bmse001318 1 stop_ save_