################################### # 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 bmse001313 _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 . bmse001313 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001313 1 3 '1D 13C' 1 $sample_1 . bmse001313 1 4 '1D DEPT90' 1 $sample_1 . bmse001313 1 5 '1D DEPT135' 1 $sample_1 . bmse001313 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001313 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001313 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001313 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001313 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001313 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 . . bmse001313 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 BMET001313 C1 C 13 55.4469 . . 4 . . . . . . . . . bmse001313 1 2 2 1 1 1 1 BMET001313 C2 C 13 55.5269 . . 4 . . . . . . . . . bmse001313 1 3 3 1 1 1 1 BMET001313 C3 C 13 55.8462 . . 1 . . . . . . . . . bmse001313 1 4 4 1 1 1 1 BMET001313 C4 C 13 55.8462 . . 1 . . . . . . . . . bmse001313 1 5 5 1 1 1 1 BMET001313 C5 C 13 59.9596 . . 1 . . . . . . . . . bmse001313 1 6 6 1 1 1 1 BMET001313 C6 C 13 109.8393 . . 4 . . . . . . . . . bmse001313 1 7 7 1 1 1 1 BMET001313 C7 C 13 118.1743 . . 4 . . . . . . . . . bmse001313 1 8 8 1 1 1 1 BMET001313 C8 C 13 111.5236 . . 1 . . . . . . . . . bmse001313 1 9 9 1 1 1 1 BMET001313 C9 C 13 103.026 . . 1 . . . . . . . . . bmse001313 1 10 10 1 1 1 1 BMET001313 C10 C 13 103.026 . . 1 . . . . . . . . . bmse001313 1 11 11 1 1 1 1 BMET001313 C11 C 13 71.0668 . . 4 . . . . . . . . . bmse001313 1 12 12 1 1 1 1 BMET001313 C12 C 13 71.2254 . . 4 . . . . . . . . . bmse001313 1 13 13 1 1 1 1 BMET001313 C13 C 13 133.7866 . . 1 . . . . . . . . . bmse001313 1 14 14 1 1 1 1 BMET001313 C14 C 13 137.2712 . . 1 . . . . . . . . . bmse001313 1 15 15 1 1 1 1 BMET001313 C15 C 13 53.5755 . . 4 . . . . . . . . . bmse001313 1 16 16 1 1 1 1 BMET001313 C16 C 13 53.8698 . . 4 . . . . . . . . . bmse001313 1 17 17 1 1 1 1 BMET001313 C17 C 13 148.1465 . . 4 . . . . . . . . . bmse001313 1 18 18 1 1 1 1 BMET001313 C18 C 13 148.7355 . . 4 . . . . . . . . . bmse001313 1 19 19 1 1 1 1 BMET001313 C19 C 13 152.8841 . . 1 . . . . . . . . . bmse001313 1 20 20 1 1 1 1 BMET001313 C20 C 13 152.8841 . . 1 . . . . . . . . . bmse001313 1 21 21 1 1 1 1 BMET001313 C21 C 13 84.9319 . . 4 . . . . . . . . . bmse001313 1 22 22 1 1 1 1 BMET001313 C22 C 13 85.1125 . . 4 . . . . . . . . . bmse001313 1 23 23 1 1 1 1 BMET001313 C23 C 13 136.5279 . . 1 . . . . . . . . . bmse001313 1 24 31 1 1 1 1 BMET001313 H31 H 1 3.7547 . . 1 . . . . . . . . . bmse001313 1 25 32 1 1 1 1 BMET001313 H32 H 1 3.7547 . . 1 . . . . . . . . . bmse001313 1 26 33 1 1 1 1 BMET001313 H33 H 1 3.7547 . . 1 . . . . . . . . . bmse001313 1 27 34 1 1 1 1 BMET001313 H34 H 1 3.7547 . . 1 . . . . . . . . . bmse001313 1 28 35 1 1 1 1 BMET001313 H35 H 1 3.7547 . . 1 . . . . . . . . . bmse001313 1 29 36 1 1 1 1 BMET001313 H36 H 1 3.7547 . . 1 . . . . . . . . . bmse001313 1 30 37 1 1 1 1 BMET001313 H37 H 1 3.785 . . 1 . . . . . . . . . bmse001313 1 31 38 1 1 1 1 BMET001313 H38 H 1 3.785 . . 1 . . . . . . . . . bmse001313 1 32 39 1 1 1 1 BMET001313 H39 H 1 3.785 . . 1 . . . . . . . . . bmse001313 1 33 40 1 1 1 1 BMET001313 H40 H 1 3.785 . . 1 . . . . . . . . . bmse001313 1 34 41 1 1 1 1 BMET001313 H41 H 1 3.785 . . 1 . . . . . . . . . bmse001313 1 35 42 1 1 1 1 BMET001313 H42 H 1 3.785 . . 1 . . . . . . . . . bmse001313 1 36 43 1 1 1 1 BMET001313 H43 H 1 3.6426 . . 1 . . . . . . . . . bmse001313 1 37 44 1 1 1 1 BMET001313 H44 H 1 3.6426 . . 1 . . . . . . . . . bmse001313 1 38 45 1 1 1 1 BMET001313 H45 H 1 3.6426 . . 1 . . . . . . . . . bmse001313 1 39 46 1 1 1 1 BMET001313 H46 H 1 6.8932 . . 4 . . . . . . . . . bmse001313 1 40 47 1 1 1 1 BMET001313 H47 H 1 6.9324 . . 4 . . . . . . . . . bmse001313 1 41 48 1 1 1 1 BMET001313 H48 H 1 6.9018 . . 1 . . . . . . . . . bmse001313 1 42 49 1 1 1 1 BMET001313 H49 H 1 6.663 . . 1 . . . . . . . . . bmse001313 1 43 50 1 1 1 1 BMET001313 H50 H 1 6.663 . . 1 . . . . . . . . . bmse001313 1 44 51 1 1 1 1 BMET001313 H51 H 1 3.817 . . 4 . . . . . . . . . bmse001313 1 45 52 1 1 1 1 BMET001313 H52 H 1 4.1854 . . 4 . . . . . . . . . bmse001313 1 46 53 1 1 1 1 BMET001313 H53 H 1 3.817 . . 4 . . . . . . . . . bmse001313 1 47 54 1 1 1 1 BMET001313 H54 H 1 3.817 . . 4 . . . . . . . . . bmse001313 1 48 55 1 1 1 1 BMET001313 H55 H 1 3.0699 . . 1 . . . . . . . . . bmse001313 1 49 56 1 1 1 1 BMET001313 H56 H 1 3.0699 . . 1 . . . . . . . . . bmse001313 1 50 57 1 1 1 1 BMET001313 H57 H 1 4.676 . . 1 . . . . . . . . . bmse001313 1 51 58 1 1 1 1 BMET001313 H58 H 1 4.676 . . 1 . . . . . . . . . bmse001313 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 1 bmse001313 1 1 2 bmse001313 1 2 6 bmse001313 1 2 7 bmse001313 1 3 11 bmse001313 1 3 12 bmse001313 1 4 15 bmse001313 1 4 16 bmse001313 1 5 17 bmse001313 1 5 18 bmse001313 1 6 21 bmse001313 1 6 22 bmse001313 1 7 39 bmse001313 1 7 40 bmse001313 1 8 44 bmse001313 1 8 45 bmse001313 1 8 46 bmse001313 1 8 47 bmse001313 1 stop_ save_