################################### # 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 bmse001210 _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 . bmse001210 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001210 1 3 '1D 13C' 1 $sample_1 . bmse001210 1 4 '1D DEPT90' 1 $sample_1 . bmse001210 1 5 '1D DEPT135' 1 $sample_1 . bmse001210 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001210 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001210 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001210 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001210 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001210 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 . . bmse001210 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 6 1 1 1 1 BMET001210 C6 C 13 67.7639 . . 1 . . . . . . . . . bmse001210 1 2 7 1 1 1 1 BMET001210 C7 C 13 34.7515 . . 1 . . . . . . . . . bmse001210 1 3 8 1 1 1 1 BMET001210 C8 C 13 34.7515 . . 1 . . . . . . . . . bmse001210 1 4 9 1 1 1 1 BMET001210 C9 C 13 48.3068 . . 1 . . . . . . . . . bmse001210 1 5 10 1 1 1 1 BMET001210 C10 C 13 48.3068 . . 1 . . . . . . . . . bmse001210 1 6 11 1 1 1 1 BMET001210 C11 C 13 54.39 . . 1 . . . . . . . . . bmse001210 1 7 12 1 1 1 1 BMET001210 C12 C 13 37.992 . . 1 . . . . . . . . . bmse001210 1 8 13 1 1 1 1 BMET001210 C13 C 13 59.0075 . . 1 . . . . . . . . . bmse001210 1 9 14 1 1 1 1 BMET001210 C14 C 13 131.3038 . . 1 . . . . . . . . . bmse001210 1 10 15 1 1 1 1 BMET001210 C15 C 13 139.4454 . . 1 . . . . . . . . . bmse001210 1 11 16 1 1 1 1 BMET001210 C16 C 13 139.4454 . . 1 . . . . . . . . . bmse001210 1 12 17 1 1 1 1 BMET001210 C17 C 13 171.937 . . 1 . . . . . . . . . bmse001210 1 13 18 1 1 1 1 BMET001210 C18 C 13 126.456 . . 4 . . . . . . . . . bmse001210 1 14 19 1 1 1 1 BMET001210 C19 C 13 127.1216 . . 4 . . . . . . . . . bmse001210 1 15 20 1 1 1 1 BMET001210 C20 C 13 127.9266 . . 4 . . . . . . . . . bmse001210 1 16 21 1 1 1 1 BMET001210 C21 C 13 128.7164 . . 4 . . . . . . . . . bmse001210 1 17 22 1 1 1 1 BMET001210 C22 C 13 126.456 . . 4 . . . . . . . . . bmse001210 1 18 23 1 1 1 1 BMET001210 C23 C 13 126.456 . . 4 . . . . . . . . . bmse001210 1 19 24 1 1 1 1 BMET001210 C24 C 13 126.456 . . 4 . . . . . . . . . bmse001210 1 20 25 1 1 1 1 BMET001210 C25 C 13 126.456 . . 4 . . . . . . . . . bmse001210 1 21 26 1 1 1 1 BMET001210 C26 C 13 126.456 . . 4 . . . . . . . . . bmse001210 1 22 27 1 1 1 1 BMET001210 C27 C 13 126.456 . . 4 . . . . . . . . . bmse001210 1 23 28 1 1 1 1 BMET001210 C28 C 13 126.456 . . 4 . . . . . . . . . bmse001210 1 24 29 1 1 1 1 BMET001210 C29 C 13 126.456 . . 4 . . . . . . . . . bmse001210 1 25 30 1 1 1 1 BMET001210 C30 C 13 126.456 . . 4 . . . . . . . . . bmse001210 1 26 31 1 1 1 1 BMET001210 C31 C 13 36.5327 . . 4 . . . . . . . . . bmse001210 1 27 32 1 1 1 1 BMET001210 C32 C 13 38.4337 . . 4 . . . . . . . . . bmse001210 1 28 33 1 1 1 1 BMET001210 C33 C 13 126.456 . . 4 . . . . . . . . . bmse001210 1 29 34 1 1 1 1 BMET001210 C34 C 13 126.456 . . 4 . . . . . . . . . bmse001210 1 30 35 1 1 1 1 BMET001210 H35 H 1 1.6946 . . 4 . . . . . . . . . bmse001210 1 31 36 1 1 1 1 BMET001210 H36 H 1 2.3909 . . 4 . . . . . . . . . bmse001210 1 32 37 1 1 1 1 BMET001210 H37 H 1 1.6946 . . 4 . . . . . . . . . bmse001210 1 33 38 1 1 1 1 BMET001210 H38 H 1 1.6946 . . 4 . . . . . . . . . bmse001210 1 34 39 1 1 1 1 BMET001210 H39 H 1 3.037 . . 4 . . . . . . . . . bmse001210 1 35 40 1 1 1 1 BMET001210 H40 H 1 3.2885 . . 4 . . . . . . . . . bmse001210 1 36 41 1 1 1 1 BMET001210 H41 H 1 3.037 . . 4 . . . . . . . . . bmse001210 1 37 42 1 1 1 1 BMET001210 H42 H 1 3.037 . . 4 . . . . . . . . . bmse001210 1 38 43 1 1 1 1 BMET001210 H43 H 1 2.6772 . . 1 . . . . . . . . . bmse001210 1 39 44 1 1 1 1 BMET001210 H44 H 1 2.6772 . . 1 . . . . . . . . . bmse001210 1 40 45 1 1 1 1 BMET001210 H45 H 1 2.6889 . . 1 . . . . . . . . . bmse001210 1 41 46 1 1 1 1 BMET001210 H46 H 1 2.6889 . . 1 . . . . . . . . . bmse001210 1 42 48 1 1 1 1 BMET001210 H48 H 1 7.371 . . 4 . . . . . . . . . bmse001210 1 43 49 1 1 1 1 BMET001210 H49 H 1 7.3999 . . 4 . . . . . . . . . bmse001210 1 44 50 1 1 1 1 BMET001210 H50 H 1 7.4288 . . 4 . . . . . . . . . bmse001210 1 45 51 1 1 1 1 BMET001210 H51 H 1 7.4307 . . 4 . . . . . . . . . bmse001210 1 46 52 1 1 1 1 BMET001210 H52 H 1 7.4711 . . 4 . . . . . . . . . bmse001210 1 47 53 1 1 1 1 BMET001210 H53 H 1 7.371 . . 4 . . . . . . . . . bmse001210 1 48 54 1 1 1 1 BMET001210 H54 H 1 7.371 . . 4 . . . . . . . . . bmse001210 1 49 55 1 1 1 1 BMET001210 H55 H 1 7.371 . . 4 . . . . . . . . . bmse001210 1 50 56 1 1 1 1 BMET001210 H56 H 1 7.371 . . 4 . . . . . . . . . bmse001210 1 51 57 1 1 1 1 BMET001210 H57 H 1 7.371 . . 4 . . . . . . . . . bmse001210 1 52 58 1 1 1 1 BMET001210 H58 H 1 7.371 . . 4 . . . . . . . . . bmse001210 1 53 59 1 1 1 1 BMET001210 H59 H 1 7.371 . . 4 . . . . . . . . . bmse001210 1 54 60 1 1 1 1 BMET001210 H60 H 1 2.2439 . . 4 . . . . . . . . . bmse001210 1 55 61 1 1 1 1 BMET001210 H61 H 1 2.2439 . . 4 . . . . . . . . . bmse001210 1 56 62 1 1 1 1 BMET001210 H62 H 1 2.2439 . . 4 . . . . . . . . . bmse001210 1 57 63 1 1 1 1 BMET001210 H63 H 1 2.9287 . . 4 . . . . . . . . . bmse001210 1 58 64 1 1 1 1 BMET001210 H64 H 1 2.9287 . . 4 . . . . . . . . . bmse001210 1 59 65 1 1 1 1 BMET001210 H65 H 1 2.9287 . . 4 . . . . . . . . . bmse001210 1 60 66 1 1 1 1 BMET001210 H66 H 1 7.371 . . 4 . . . . . . . . . bmse001210 1 61 67 1 1 1 1 BMET001210 H67 H 1 7.371 . . 4 . . . . . . . . . bmse001210 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 13 bmse001210 1 1 14 bmse001210 1 1 15 bmse001210 1 1 16 bmse001210 1 1 17 bmse001210 1 1 18 bmse001210 1 1 19 bmse001210 1 1 20 bmse001210 1 1 21 bmse001210 1 1 22 bmse001210 1 1 23 bmse001210 1 1 24 bmse001210 1 1 25 bmse001210 1 1 28 bmse001210 1 1 29 bmse001210 1 2 26 bmse001210 1 2 27 bmse001210 1 3 30 bmse001210 1 3 31 bmse001210 1 3 32 bmse001210 1 3 33 bmse001210 1 4 34 bmse001210 1 4 35 bmse001210 1 4 36 bmse001210 1 4 37 bmse001210 1 5 42 bmse001210 1 5 43 bmse001210 1 5 44 bmse001210 1 5 45 bmse001210 1 5 46 bmse001210 1 5 47 bmse001210 1 5 48 bmse001210 1 5 49 bmse001210 1 5 50 bmse001210 1 5 51 bmse001210 1 5 52 bmse001210 1 5 53 bmse001210 1 5 60 bmse001210 1 5 61 bmse001210 1 6 54 bmse001210 1 6 55 bmse001210 1 6 56 bmse001210 1 6 57 bmse001210 1 6 58 bmse001210 1 6 59 bmse001210 1 stop_ save_