################################### # 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 bmse001270 _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 . bmse001270 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001270 1 3 '1D 13C' 1 $sample_1 . bmse001270 1 4 '1D DEPT90' 1 $sample_1 . bmse001270 1 5 '1D DEPT135' 1 $sample_1 . bmse001270 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001270 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001270 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001270 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001270 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001270 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 . . bmse001270 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 BMET001270 C1 C 13 8.7571 . . 1 . . . . . . . . . bmse001270 1 2 2 1 1 1 1 BMET001270 C2 C 13 14.1929 . . 1 . . . . . . . . . bmse001270 1 3 3 1 1 1 1 BMET001270 C3 C 13 27.2661 . . 1 . . . . . . . . . bmse001270 1 4 4 1 1 1 1 BMET001270 C4 C 13 61.7738 . . 1 . . . . . . . . . bmse001270 1 5 5 1 1 1 1 BMET001270 C5 C 13 112.4644 . . 4 . . . . . . . . . bmse001270 1 6 6 1 1 1 1 BMET001270 C6 C 13 118.0919 . . 4 . . . . . . . . . bmse001270 1 7 7 1 1 1 1 BMET001270 C7 C 13 20.332 . . 1 . . . . . . . . . bmse001270 1 8 8 1 1 1 1 BMET001270 C8 C 13 120.1809 . . 4 . . . . . . . . . bmse001270 1 9 9 1 1 1 1 BMET001270 C9 C 13 121.5877 . . 4 . . . . . . . . . bmse001270 1 10 10 1 1 1 1 BMET001270 C10 C 13 16.3464 . . 1 . . . . . . . . . bmse001270 1 11 11 1 1 1 1 BMET001270 C11 C 13 28.6469 . . 1 . . . . . . . . . bmse001270 1 12 12 1 1 1 1 BMET001270 C12 C 13 44.8827 . . 1 . . . . . . . . . bmse001270 1 13 13 1 1 1 1 BMET001270 C13 C 13 51.437 . . 1 . . . . . . . . . bmse001270 1 14 14 1 1 1 1 BMET001270 C14 C 13 128.0317 . . 1 . . . . . . . . . bmse001270 1 15 15 1 1 1 1 BMET001270 C15 C 13 129.0257 . . 4 . . . . . . . . . bmse001270 1 16 16 1 1 1 1 BMET001270 C16 C 13 108.6144 . . 1 . . . . . . . . . bmse001270 1 17 17 1 1 1 1 BMET001270 C17 C 13 133.9655 . . 4 . . . . . . . . . bmse001270 1 18 18 1 1 1 1 BMET001270 C18 C 13 128.4036 . . 1 . . . . . . . . . bmse001270 1 19 19 1 1 1 1 BMET001270 C19 C 13 131.0517 . . 1 . . . . . . . . . bmse001270 1 20 20 1 1 1 1 BMET001270 C20 C 13 55.6362 . . 1 . . . . . . . . . bmse001270 1 21 21 1 1 1 1 BMET001270 C21 C 13 163.5133 . . 1 . . . . . . . . . bmse001270 1 22 22 1 1 1 1 BMET001270 C22 C 13 37.653 . . 1 . . . . . . . . . bmse001270 1 23 27 1 1 1 1 BMET001270 H27 H 1 1.0168 . . 1 . . . . . . . . . bmse001270 1 24 28 1 1 1 1 BMET001270 H28 H 1 1.0168 . . 1 . . . . . . . . . bmse001270 1 25 29 1 1 1 1 BMET001270 H29 H 1 1.0168 . . 1 . . . . . . . . . bmse001270 1 26 30 1 1 1 1 BMET001270 H30 H 1 1.4017 . . 1 . . . . . . . . . bmse001270 1 27 31 1 1 1 1 BMET001270 H31 H 1 1.4017 . . 1 . . . . . . . . . bmse001270 1 28 32 1 1 1 1 BMET001270 H32 H 1 1.4017 . . 1 . . . . . . . . . bmse001270 1 29 33 1 1 1 1 BMET001270 H33 H 1 1.8958 . . 4 . . . . . . . . . bmse001270 1 30 34 1 1 1 1 BMET001270 H34 H 1 1.9338 . . 4 . . . . . . . . . bmse001270 1 31 35 1 1 1 1 BMET001270 H35 H 1 4.4236 . . 1 . . . . . . . . . bmse001270 1 32 36 1 1 1 1 BMET001270 H36 H 1 4.4236 . . 1 . . . . . . . . . bmse001270 1 33 37 1 1 1 1 BMET001270 H37 H 1 7.1261 . . 4 . . . . . . . . . bmse001270 1 34 38 1 1 1 1 BMET001270 H38 H 1 7.1525 . . 4 . . . . . . . . . bmse001270 1 35 39 1 1 1 1 BMET001270 H39 H 1 1.3969 . . 4 . . . . . . . . . bmse001270 1 36 40 1 1 1 1 BMET001270 H40 H 1 1.7152 . . 4 . . . . . . . . . bmse001270 1 37 41 1 1 1 1 BMET001270 H41 H 1 7.2317 . . 4 . . . . . . . . . bmse001270 1 38 42 1 1 1 1 BMET001270 H42 H 1 7.4617 . . 4 . . . . . . . . . bmse001270 1 39 43 1 1 1 1 BMET001270 H43 H 1 2.5087 . . 4 . . . . . . . . . bmse001270 1 40 44 1 1 1 1 BMET001270 H44 H 1 3.0266 . . 4 . . . . . . . . . bmse001270 1 41 45 1 1 1 1 BMET001270 H45 H 1 1.012 . . 4 . . . . . . . . . bmse001270 1 42 46 1 1 1 1 BMET001270 H46 H 1 1.5204 . . 4 . . . . . . . . . bmse001270 1 43 47 1 1 1 1 BMET001270 H47 H 1 2.6204 . . 1 . . . . . . . . . bmse001270 1 44 48 1 1 1 1 BMET001270 H48 H 1 2.6204 . . 1 . . . . . . . . . bmse001270 1 45 49 1 1 1 1 BMET001270 H49 H 1 3.2478 . . 4 . . . . . . . . . bmse001270 1 46 50 1 1 1 1 BMET001270 H50 H 1 3.3375 . . 4 . . . . . . . . . bmse001270 1 47 51 1 1 1 1 BMET001270 H51 H 1 6.1232 . . 1 . . . . . . . . . bmse001270 1 48 52 1 1 1 1 BMET001270 H52 H 1 4.1389 . . 1 . . . . . . . . . bmse001270 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 5 bmse001270 1 1 6 bmse001270 1 1 8 bmse001270 1 1 9 bmse001270 1 2 15 bmse001270 1 2 17 bmse001270 1 3 29 bmse001270 1 3 30 bmse001270 1 4 33 bmse001270 1 4 34 bmse001270 1 4 37 bmse001270 1 4 38 bmse001270 1 5 35 bmse001270 1 5 36 bmse001270 1 6 39 bmse001270 1 6 40 bmse001270 1 7 41 bmse001270 1 7 42 bmse001270 1 8 45 bmse001270 1 8 46 bmse001270 1 stop_ save_