################################### # 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 bmse001334 _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 . bmse001334 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001334 1 3 '1D 13C' 1 $sample_1 . bmse001334 1 4 '1D DEPT90' 1 $sample_1 . bmse001334 1 5 '1D DEPT135' 1 $sample_1 . bmse001334 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001334 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001334 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001334 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001334 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001334 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 . . bmse001334 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 BMET001334 C1 C 13 15.6087 . . 1 . . 1 . . . . . . bmse001334 1 2 2 1 . 1 1 1 BMET001334 C2 C 13 30.0597 . . 1 . . 2 . . . . . . bmse001334 1 3 3 1 . 1 1 1 BMET001334 C3 C 13 55.6625 . . 4 1 . 3 . . . . . . bmse001334 1 4 4 1 . 1 1 1 BMET001334 C4 C 13 60.3098 . . 4 1 . 3 . . . . . . bmse001334 1 5 5 1 . 1 1 1 BMET001334 C5 C 13 60.0515 . . 4 1 . 3 . . . . . . bmse001334 1 6 6 1 . 1 1 1 BMET001334 C6 C 13 60.39 . . 4 1 . 3 . . . . . . bmse001334 1 7 7 1 . 1 1 1 BMET001334 C7 C 13 55.5131 . . 4 1 . 3 . . . . . . bmse001334 1 8 8 1 . 1 1 1 BMET001334 C8 C 13 60.3098 . . 4 1 . 3 . . . . . . bmse001334 1 9 9 1 . 1 1 1 BMET001334 C9 C 13 34.1323 . . 1 . . 4 . . . . . . bmse001334 1 10 10 1 . 1 1 1 BMET001334 C10 C 13 111.2399 . . 4 2 . 5 . . . . . . bmse001334 1 11 11 1 . 1 1 1 BMET001334 C11 C 13 110.5384 . . 4 2 . 5 . . . . . . bmse001334 1 12 12 1 . 1 1 1 BMET001334 C12 C 13 41.0981 . . 1 . . 6 . . . . . . bmse001334 1 13 13 1 . 1 1 1 BMET001334 C13 C 13 40.5618 . . 1 . . 7 . . . . . . bmse001334 1 14 14 1 . 1 1 1 BMET001334 C14 C 13 134.5535 . . 4 3 . 8 . . . . . . bmse001334 1 15 15 1 . 1 1 1 BMET001334 C15 C 13 133.7938 . . 4 3 . 8 . . . . . . bmse001334 1 16 16 1 . 1 1 1 BMET001334 C16 C 13 150.6111 . . 4 4 . 9 . . . . . . bmse001334 1 17 17 1 . 1 1 1 BMET001334 C17 C 13 151.2532 . . 4 4 . 9 . . . . . . bmse001334 1 18 18 1 . 1 1 1 BMET001334 C18 C 13 122.7783 . . 4 5 . 10 . . . . . . bmse001334 1 19 19 1 . 1 1 1 BMET001334 C19 C 13 122.7559 . . 4 5 . 10 . . . . . . bmse001334 1 20 20 1 . 1 1 1 BMET001334 C20 C 13 139.3501 . . 4 6 . 11 . . . . . . bmse001334 1 21 21 1 . 1 1 1 BMET001334 C21 C 13 139.2833 . . 4 6 . 11 . . . . . . bmse001334 1 22 22 1 . 1 1 1 BMET001334 C22 C 13 151.0119 . . 4 4 . 9 . . . . . . bmse001334 1 23 23 1 . 1 1 1 BMET001334 C23 C 13 151.1817 . . 4 4 . 9 . . . . . . bmse001334 1 24 24 1 . 1 1 1 BMET001334 C24 C 13 70.9598 . . 1 . . 12 . . . . . . bmse001334 1 25 32 1 . 1 1 1 BMET001334 H32 H 1 0.6962 . . 1 . . 13 . . . . . . bmse001334 1 26 33 1 . 1 1 1 BMET001334 H33 H 1 0.6962 . . 1 . . 14 . . . . . . bmse001334 1 27 34 1 . 1 1 1 BMET001334 H34 H 1 0.6962 . . 1 . . 15 . . . . . . bmse001334 1 28 35 1 . 1 1 1 BMET001334 H35 H 1 1.1049 . . 1 . . 16 . . . . . . bmse001334 1 29 36 1 . 1 1 1 BMET001334 H36 H 1 1.1049 . . 1 . . 17 . . . . . . bmse001334 1 30 37 1 . 1 1 1 BMET001334 H37 H 1 1.1049 . . 1 . . 18 . . . . . . bmse001334 1 31 38 1 . 1 1 1 BMET001334 H38 H 1 3.3884 . . 4 7 . 19 . . . . . . bmse001334 1 32 39 1 . 1 1 1 BMET001334 H39 H 1 3.798 . . 4 7 . 19 . . . . . . bmse001334 1 33 40 1 . 1 1 1 BMET001334 H40 H 1 3.798 . . 4 7 . 19 . . . . . . bmse001334 1 34 41 1 . 1 1 1 BMET001334 H41 H 1 3.3884 . . 4 7 . 19 . . . . . . bmse001334 1 35 42 1 . 1 1 1 BMET001334 H42 H 1 3.7123 . . 4 7 . 19 . . . . . . bmse001334 1 36 43 1 . 1 1 1 BMET001334 H43 H 1 3.798 . . 4 7 . 19 . . . . . . bmse001334 1 37 44 1 . 1 1 1 BMET001334 H44 H 1 3.3884 . . 4 7 . 19 . . . . . . bmse001334 1 38 45 1 . 1 1 1 BMET001334 H45 H 1 3.7123 . . 4 7 . 19 . . . . . . bmse001334 1 39 46 1 . 1 1 1 BMET001334 H46 H 1 3.798 . . 4 7 . 19 . . . . . . bmse001334 1 40 47 1 . 1 1 1 BMET001334 H47 H 1 3.3884 . . 4 7 . 19 . . . . . . bmse001334 1 41 48 1 . 1 1 1 BMET001334 H48 H 1 3.3884 . . 4 7 . 19 . . . . . . bmse001334 1 42 49 1 . 1 1 1 BMET001334 H49 H 1 3.7123 . . 4 7 . 19 . . . . . . bmse001334 1 43 50 1 . 1 1 1 BMET001334 H50 H 1 3.7123 . . 4 7 . 19 . . . . . . bmse001334 1 44 51 1 . 1 1 1 BMET001334 H51 H 1 3.7123 . . 4 7 . 19 . . . . . . bmse001334 1 45 52 1 . 1 1 1 BMET001334 H52 H 1 3.7123 . . 4 7 . 19 . . . . . . bmse001334 1 46 53 1 . 1 1 1 BMET001334 H53 H 1 3.798 . . 4 7 . 19 . . . . . . bmse001334 1 47 54 1 . 1 1 1 BMET001334 H54 H 1 3.798 . . 4 7 . 19 . . . . . . bmse001334 1 48 55 1 . 1 1 1 BMET001334 H55 H 1 3.3884 . . 4 7 . 19 . . . . . . bmse001334 1 49 56 1 . 1 1 1 BMET001334 H56 H 1 2.2621 . . 4 8 . 20 . . . . . . bmse001334 1 50 57 1 . 1 1 1 BMET001334 H57 H 1 2.6986 . . 4 8 . 20 . . . . . . bmse001334 1 51 58 1 . 1 1 1 BMET001334 H58 H 1 6.663 . . 4 9 . 21 . . . . . . bmse001334 1 52 59 1 . 1 1 1 BMET001334 H59 H 1 6.7265 . . 4 9 . 21 . . . . . . bmse001334 1 53 60 1 . 1 1 1 BMET001334 H60 H 1 2.3584 . . 4 10 . 22 . . . . . . bmse001334 1 54 61 1 . 1 1 1 BMET001334 H61 H 1 2.2762 . . 4 10 . 22 . . . . . . bmse001334 1 55 62 1 . 1 1 1 BMET001334 H62 H 1 1.6755 . . 1 . . 23 . . . . . . bmse001334 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 3 bmse001334 1 1 4 bmse001334 1 1 5 bmse001334 1 1 6 bmse001334 1 1 7 bmse001334 1 1 8 bmse001334 1 2 10 bmse001334 1 2 11 bmse001334 1 3 14 bmse001334 1 3 15 bmse001334 1 4 16 bmse001334 1 4 17 bmse001334 1 4 22 bmse001334 1 4 23 bmse001334 1 5 18 bmse001334 1 5 19 bmse001334 1 6 20 bmse001334 1 6 21 bmse001334 1 7 31 bmse001334 1 7 32 bmse001334 1 7 33 bmse001334 1 7 34 bmse001334 1 7 35 bmse001334 1 7 36 bmse001334 1 7 37 bmse001334 1 7 38 bmse001334 1 7 39 bmse001334 1 7 40 bmse001334 1 7 41 bmse001334 1 7 42 bmse001334 1 7 43 bmse001334 1 7 44 bmse001334 1 7 45 bmse001334 1 7 46 bmse001334 1 7 47 bmse001334 1 7 48 bmse001334 1 8 49 bmse001334 1 8 50 bmse001334 1 9 51 bmse001334 1 9 52 bmse001334 1 10 53 bmse001334 1 10 54 bmse001334 1 stop_ save_