################################### # 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 bmse001312 _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 . bmse001312 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001312 1 3 '1D 13C' 1 $sample_1 . bmse001312 1 4 '1D DEPT90' 1 $sample_1 . bmse001312 1 5 '1D DEPT135' 1 $sample_1 . bmse001312 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001312 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001312 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001312 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001312 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001312 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 . . bmse001312 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 BMET001312 C1 C 13 18.6589 . . 1 . . . . . . . . . bmse001312 1 2 2 1 1 1 1 BMET001312 C2 C 13 24.1517 . . 4 . . . . . . . . . bmse001312 1 3 3 1 1 1 1 BMET001312 C3 C 13 27.4216 . . 4 . . . . . . . . . bmse001312 1 4 4 1 1 1 1 BMET001312 C4 C 13 21.0046 . . 1 . . . . . . . . . bmse001312 1 5 5 1 1 1 1 BMET001312 C5 C 13 28.2071 . . 1 . . . . . . . . . bmse001312 1 6 6 1 1 1 1 BMET001312 C6 C 13 24.2098 . . 1 . . . . . . . . . bmse001312 1 7 7 1 1 1 1 BMET001312 C7 C 13 28.4855 . . 1 . . . . . . . . . bmse001312 1 8 8 1 1 1 1 BMET001312 C8 C 13 32.0755 . . 1 . . . . . . . . . bmse001312 1 9 9 1 1 1 1 BMET001312 C9 C 13 24.3263 . . 1 . . . . . . . . . bmse001312 1 10 10 1 1 1 1 BMET001312 C10 C 13 27.7479 . . 1 . . . . . . . . . bmse001312 1 11 11 1 1 1 1 BMET001312 C11 C 13 38.6299 . . 1 . . . . . . . . . bmse001312 1 12 12 1 1 1 1 BMET001312 C12 C 13 43.1941 . . 1 . . . . . . . . . bmse001312 1 13 13 1 1 1 1 BMET001312 C13 C 13 39.9824 . . 1 . . . . . . . . . bmse001312 1 14 14 1 1 1 1 BMET001312 C14 C 13 37.1572 . . 1 . . . . . . . . . bmse001312 1 15 15 1 1 1 1 BMET001312 C15 C 13 73.4743 . . 1 . . . . . . . . . bmse001312 1 16 17 1 1 1 1 BMET001312 H17 H 1 0.7518 . . 1 . . . . . . . . . bmse001312 1 17 18 1 1 1 1 BMET001312 H18 H 1 0.7518 . . 1 . . . . . . . . . bmse001312 1 18 19 1 1 1 1 BMET001312 H19 H 1 0.7518 . . 1 . . . . . . . . . bmse001312 1 19 20 1 1 1 1 BMET001312 H20 H 1 0.9507 . . 4 . . . . . . . . . bmse001312 1 20 21 1 1 1 1 BMET001312 H21 H 1 0.9507 . . 4 . . . . . . . . . bmse001312 1 21 22 1 1 1 1 BMET001312 H22 H 1 0.9507 . . 4 . . . . . . . . . bmse001312 1 22 23 1 1 1 1 BMET001312 H23 H 1 0.9904 . . 4 . . . . . . . . . bmse001312 1 23 24 1 1 1 1 BMET001312 H24 H 1 0.9904 . . 4 . . . . . . . . . bmse001312 1 24 25 1 1 1 1 BMET001312 H25 H 1 0.9904 . . 4 . . . . . . . . . bmse001312 1 25 26 1 1 1 1 BMET001312 H26 H 1 0.7518 . . 1 . . . . . . . . . bmse001312 1 26 27 1 1 1 1 BMET001312 H27 H 1 0.7518 . . 1 . . . . . . . . . bmse001312 1 27 28 1 1 1 1 BMET001312 H28 H 1 0.7518 . . 1 . . . . . . . . . bmse001312 1 28 29 1 1 1 1 BMET001312 H29 H 1 1.2888 . . 2 . . . . . . . . . bmse001312 1 29 30 1 1 1 1 BMET001312 H30 H 1 1.3803 . . 2 . . . . . . . . . bmse001312 1 30 31 1 1 1 1 BMET001312 H31 H 1 1.1615 . . 2 . . . . . . . . . bmse001312 1 31 32 1 1 1 1 BMET001312 H32 H 1 1.7661 . . 2 . . . . . . . . . bmse001312 1 32 33 1 1 1 1 BMET001312 H33 H 1 0.8791 . . 2 . . . . . . . . . bmse001312 1 33 34 1 1 1 1 BMET001312 H34 H 1 1.8894 . . 2 . . . . . . . . . bmse001312 1 34 35 1 1 1 1 BMET001312 H35 H 1 1.4399 . . 2 . . . . . . . . . bmse001312 1 35 36 1 1 1 1 BMET001312 H36 H 1 1.5632 . . 2 . . . . . . . . . bmse001312 1 36 37 1 1 1 1 BMET001312 H37 H 1 1.2052 . . 2 . . . . . . . . . bmse001312 1 37 38 1 1 1 1 BMET001312 H38 H 1 1.424 . . 2 . . . . . . . . . bmse001312 1 38 39 1 1 1 1 BMET001312 H39 H 1 1.8894 . . 1 . . . . . . . . . bmse001312 1 39 40 1 1 1 1 BMET001312 H40 H 1 1.1042 . . 1 . . . . . . . . . bmse001312 1 40 41 1 1 1 1 BMET001312 H41 H 1 1.3557 . . 1 . . . . . . . . . bmse001312 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 2 bmse001312 1 1 3 bmse001312 1 2 19 bmse001312 1 2 20 bmse001312 1 2 21 bmse001312 1 2 22 bmse001312 1 2 23 bmse001312 1 2 24 bmse001312 1 3 28 bmse001312 1 3 29 bmse001312 1 4 30 bmse001312 1 4 31 bmse001312 1 5 32 bmse001312 1 5 33 bmse001312 1 6 34 bmse001312 1 6 35 bmse001312 1 7 36 bmse001312 1 7 37 bmse001312 1 stop_ save_