################################### # 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 bmse001303 _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 . bmse001303 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001303 1 3 '1D 13C' 1 $sample_1 . bmse001303 1 4 '1D DEPT90' 1 $sample_1 . bmse001303 1 5 '1D DEPT135' 1 $sample_1 . bmse001303 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001303 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001303 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001303 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001303 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001303 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 . . bmse001303 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 BMET001303 C1 C 13 51.915 . . 1 . . . . . . . . . bmse001303 1 2 2 1 1 1 1 BMET001303 C2 C 13 119.3554 . . 1 . . . . . . . . . bmse001303 1 3 3 1 1 1 1 BMET001303 C3 C 13 121.3843 . . 1 . . . . . . . . . bmse001303 1 4 4 1 1 1 1 BMET001303 C4 C 13 117.9211 . . 1 . . . . . . . . . bmse001303 1 5 5 1 1 1 1 BMET001303 C5 C 13 111.3809 . . 1 . . . . . . . . . bmse001303 1 6 6 1 1 1 1 BMET001303 C6 C 13 22.9932 . . 1 . . . . . . . . . bmse001303 1 7 7 1 1 1 1 BMET001303 C7 C 13 31.5813 . . 1 . . . . . . . . . bmse001303 1 8 8 1 1 1 1 BMET001303 C8 C 13 16.9317 . . 1 . . . . . . . . . bmse001303 1 9 9 1 1 1 1 BMET001303 C9 C 13 51.0111 . . 1 . . . . . . . . . bmse001303 1 10 10 1 1 1 1 BMET001303 C10 C 13 32.4146 . . 1 . . . . . . . . . bmse001303 1 11 11 1 1 1 1 BMET001303 C11 C 13 51.2477 . . 1 . . . . . . . . . bmse001303 1 12 12 1 1 1 1 BMET001303 C12 C 13 40.2057 . . 1 . . . . . . . . . bmse001303 1 13 13 1 1 1 1 BMET001303 C13 C 13 127.7558 . . 1 . . . . . . . . . bmse001303 1 14 14 1 1 1 1 BMET001303 C14 C 13 107.8215 . . 1 . . . . . . . . . bmse001303 1 15 15 1 1 1 1 BMET001303 C15 C 13 31.4355 . . 1 . . . . . . . . . bmse001303 1 16 16 1 1 1 1 BMET001303 C16 C 13 135.8719 . . 1 . . . . . . . . . bmse001303 1 17 17 1 1 1 1 BMET001303 C17 C 13 54.1034 . . 1 . . . . . . . . . bmse001303 1 18 18 1 1 1 1 BMET001303 C18 C 13 67.3048 . . 1 . . . . . . . . . bmse001303 1 19 19 1 1 1 1 BMET001303 C19 C 13 52.0013 . . 1 . . . . . . . . . bmse001303 1 20 20 1 1 1 1 BMET001303 C20 C 13 132.9505 . . 1 . . . . . . . . . bmse001303 1 21 21 1 1 1 1 BMET001303 C21 C 13 174.9632 . . 1 . . . . . . . . . bmse001303 1 22 27 1 1 1 1 BMET001303 H27 H 1 3.7908 . . 1 . . . . . . . . . bmse001303 1 23 28 1 1 1 1 BMET001303 H28 H 1 3.7908 . . 1 . . . . . . . . . bmse001303 1 24 29 1 1 1 1 BMET001303 H29 H 1 3.7908 . . 1 . . . . . . . . . bmse001303 1 25 30 1 1 1 1 BMET001303 H30 H 1 7.1074 . . 1 . . . . . . . . . bmse001303 1 26 31 1 1 1 1 BMET001303 H31 H 1 7.1651 . . 1 . . . . . . . . . bmse001303 1 27 32 1 1 1 1 BMET001303 H32 H 1 7.4835 . . 1 . . . . . . . . . bmse001303 1 28 33 1 1 1 1 BMET001303 H33 H 1 7.4119 . . 1 . . . . . . . . . bmse001303 1 29 34 1 1 1 1 BMET001303 H34 H 1 1.2498 . . 2 . . . . . . . . . bmse001303 1 30 35 1 1 1 1 BMET001303 H35 H 1 1.3046 . . 2 . . . . . . . . . bmse001303 1 31 36 1 1 1 1 BMET001303 H36 H 1 1.5458 . . 2 . . . . . . . . . bmse001303 1 32 37 1 1 1 1 BMET001303 H37 H 1 1.8637 . . 2 . . . . . . . . . bmse001303 1 33 38 1 1 1 1 BMET001303 H38 H 1 2.5708 . . 2 . . . . . . . . . bmse001303 1 34 39 1 1 1 1 BMET001303 H39 H 1 3.0148 . . 2 . . . . . . . . . bmse001303 1 35 40 1 1 1 1 BMET001303 H40 H 1 3.2884 . . 1 . . . . . . . . . bmse001303 1 36 41 1 1 1 1 BMET001303 H41 H 1 3.2884 . . 1 . . . . . . . . . bmse001303 1 37 42 1 1 1 1 BMET001303 H42 H 1 1.6554 . . 2 . . . . . . . . . bmse001303 1 38 43 1 1 1 1 BMET001303 H43 H 1 2.1762 . . 2 . . . . . . . . . bmse001303 1 39 44 1 1 1 1 BMET001303 H44 H 1 2.5154 . . 2 . . . . . . . . . bmse001303 1 40 45 1 1 1 1 BMET001303 H45 H 1 2.5863 . . 2 . . . . . . . . . bmse001303 1 41 46 1 1 1 1 BMET001303 H46 H 1 1.4112 . . 1 . . . . . . . . . bmse001303 1 42 47 1 1 1 1 BMET001303 H47 H 1 1.628 . . 1 . . . . . . . . . bmse001303 1 43 48 1 1 1 1 BMET001303 H48 H 1 4.4736 . . 1 . . . . . . . . . bmse001303 1 44 49 1 1 1 1 BMET001303 H49 H 1 4.2139 . . 1 . . . . . . . . . bmse001303 1 45 50 1 1 1 1 BMET001303 H50 H 1 2.2835 . . 1 . . . . . . . . . bmse001303 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 29 bmse001303 1 1 30 bmse001303 1 2 31 bmse001303 1 2 32 bmse001303 1 3 33 bmse001303 1 3 34 bmse001303 1 4 37 bmse001303 1 4 38 bmse001303 1 5 39 bmse001303 1 5 40 bmse001303 1 stop_ save_