################################### # 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 bmse001335 _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 . bmse001335 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001335 1 3 '1D 13C' 1 $sample_1 . bmse001335 1 4 '1D DEPT90' 1 $sample_1 . bmse001335 1 5 '1D DEPT135' 1 $sample_1 . bmse001335 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001335 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001335 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001335 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001335 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001335 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 . . bmse001335 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 BMET001335 C1 C 13 11.3632 . . 1 . . 1 . . . . . . bmse001335 1 2 2 1 . 1 1 1 BMET001335 C2 C 13 16.0599 . . 1 . . 2 . . . . . . bmse001335 1 3 3 1 . 1 1 1 BMET001335 C3 C 13 22.5945 . . 1 . . 3 . . . . . . bmse001335 1 4 4 1 . 1 1 1 BMET001335 C4 C 13 13.6404 . . 1 . . 4 . . . . . . bmse001335 1 5 5 1 . 1 1 1 BMET001335 C5 C 13 26.3332 . . 1 . . 5 . . . . . . bmse001335 1 6 6 1 . 1 1 1 BMET001335 C6 C 13 133.0634 . . 1 . . 6 . . . . . . bmse001335 1 7 7 1 . 1 1 1 BMET001335 C7 C 13 128.2496 . . 1 . . 7 . . . . . . bmse001335 1 8 8 1 . 1 1 1 BMET001335 C8 C 13 35.3325 . . 1 . . 8 . . . . . . bmse001335 1 9 9 1 . 1 1 1 BMET001335 C9 C 13 23.6488 . . 1 . . 9 . . . . . . bmse001335 1 10 10 1 . 1 1 1 BMET001335 C10 C 13 129.1691 . . 1 . . 10 . . . . . . bmse001335 1 11 11 1 . 1 1 1 BMET001335 C11 C 13 32.3763 . . 1 . . 11 . . . . . . bmse001335 1 12 12 1 . 1 1 1 BMET001335 C12 C 13 31.9045 . . 1 . . 12 . . . . . . bmse001335 1 13 13 1 . 1 1 1 BMET001335 C13 C 13 38.5269 . . 1 . . 13 . . . . . . bmse001335 1 14 14 1 . 1 1 1 BMET001335 C14 C 13 30.1257 . . 1 . . 14 . . . . . . bmse001335 1 15 15 1 . 1 1 1 BMET001335 C15 C 13 40.6977 . . 1 . . 15 . . . . . . bmse001335 1 16 16 1 . 1 1 1 BMET001335 C16 C 13 26.8973 . . 1 . . 16 . . . . . . bmse001335 1 17 17 1 . 1 1 1 BMET001335 C17 C 13 131.5452 . . 1 . . 17 . . . . . . bmse001335 1 18 18 1 . 1 1 1 BMET001335 C18 C 13 61.2518 . . 1 . . 18 . . . . . . bmse001335 1 19 19 1 . 1 1 1 BMET001335 C19 C 13 67.4076 . . 1 . . 19 . . . . . . bmse001335 1 20 20 1 . 1 1 1 BMET001335 C20 C 13 36.0098 . . 1 . . 20 . . . . . . bmse001335 1 21 21 1 . 1 1 1 BMET001335 C21 C 13 75.7846 . . 1 . . 21 . . . . . . bmse001335 1 22 22 1 . 1 1 1 BMET001335 C22 C 13 170.1983 . . 1 . . 22 . . . . . . bmse001335 1 23 23 1 . 1 1 1 BMET001335 C23 C 13 36.3644 . . 1 . . 23 . . . . . . bmse001335 1 24 24 1 . 1 1 1 BMET001335 C24 C 13 175.5477 . . 1 . . 24 . . . . . . bmse001335 1 25 30 1 . 1 1 1 BMET001335 H30 H 1 0.8138 . . 1 . . 25 . . . . . . bmse001335 1 26 31 1 . 1 1 1 BMET001335 H31 H 1 0.8138 . . 1 . . 26 . . . . . . bmse001335 1 27 32 1 . 1 1 1 BMET001335 H32 H 1 0.8138 . . 1 . . 27 . . . . . . bmse001335 1 28 33 1 . 1 1 1 BMET001335 H33 H 1 1.022 . . 1 . . 28 . . . . . . bmse001335 1 29 34 1 . 1 1 1 BMET001335 H34 H 1 1.022 . . 1 . . 29 . . . . . . bmse001335 1 30 35 1 . 1 1 1 BMET001335 H35 H 1 1.022 . . 1 . . 30 . . . . . . bmse001335 1 31 36 1 . 1 1 1 BMET001335 H36 H 1 1.022 . . 1 . . 31 . . . . . . bmse001335 1 32 37 1 . 1 1 1 BMET001335 H37 H 1 1.022 . . 1 . . 32 . . . . . . bmse001335 1 33 38 1 . 1 1 1 BMET001335 H38 H 1 1.022 . . 1 . . 33 . . . . . . bmse001335 1 34 39 1 . 1 1 1 BMET001335 H39 H 1 0.8375 . . 1 . . 34 . . . . . . bmse001335 1 35 40 1 . 1 1 1 BMET001335 H40 H 1 0.8375 . . 1 . . 35 . . . . . . bmse001335 1 36 41 1 . 1 1 1 BMET001335 H41 H 1 0.8375 . . 1 . . 36 . . . . . . bmse001335 1 37 42 1 . 1 1 1 BMET001335 H42 H 1 1.3975 . . 4 1 . 37 . . . . . . bmse001335 1 38 43 1 . 1 1 1 BMET001335 H43 H 1 1.5464 . . 4 1 . 37 . . . . . . bmse001335 1 39 44 1 . 1 1 1 BMET001335 H44 H 1 5.7827 . . 1 . . 38 . . . . . . bmse001335 1 40 45 1 . 1 1 1 BMET001335 H45 H 1 5.9538 . . 1 . . 39 . . . . . . bmse001335 1 41 46 1 . 1 1 1 BMET001335 H46 H 1 1.755 . . 4 2 . 40 . . . . . . bmse001335 1 42 47 1 . 1 1 1 BMET001335 H47 H 1 1.6239 . . 4 2 . 40 . . . . . . bmse001335 1 43 48 1 . 1 1 1 BMET001335 H48 H 1 1.3408 . . 4 3 . 41 . . . . . . bmse001335 1 44 49 1 . 1 1 1 BMET001335 H49 H 1 1.2753 . . 4 3 . 41 . . . . . . bmse001335 1 45 50 1 . 1 1 1 BMET001335 H50 H 1 5.5064 . . 1 . . 42 . . . . . . bmse001335 1 46 51 1 . 1 1 1 BMET001335 H51 H 1 1.2604 . . 4 4 . 43 . . . . . . bmse001335 1 47 52 1 . 1 1 1 BMET001335 H52 H 1 1.6895 . . 4 4 . 43 . . . . . . bmse001335 1 48 53 1 . 1 1 1 BMET001335 H53 H 1 1.9308 . . 4 5 . 44 . . . . . . bmse001335 1 49 54 1 . 1 1 1 BMET001335 H54 H 1 1.8265 . . 4 5 . 44 . . . . . . bmse001335 1 50 55 1 . 1 1 1 BMET001335 H55 H 1 2.3756 . . 4 6 . 45 . . . . . . bmse001335 1 51 56 1 . 1 1 1 BMET001335 H56 H 1 2.62 . . 4 6 . 45 . . . . . . bmse001335 1 52 57 1 . 1 1 1 BMET001335 H57 H 1 2.348 . . 1 . . 46 . . . . . . bmse001335 1 53 58 1 . 1 1 1 BMET001335 H58 H 1 2.2901 . . 1 . . 47 . . . . . . bmse001335 1 54 59 1 . 1 1 1 BMET001335 H59 H 1 2.3927 . . 1 . . 48 . . . . . . bmse001335 1 55 60 1 . 1 1 1 BMET001335 H60 H 1 4.0986 . . 1 . . 49 . . . . . . bmse001335 1 56 61 1 . 1 1 1 BMET001335 H61 H 1 5.2295 . . 1 . . 50 . . . . . . bmse001335 1 57 62 1 . 1 1 1 BMET001335 H62 H 1 1.5974 . . 1 . . 51 . . . . . . bmse001335 1 58 63 1 . 1 1 1 BMET001335 H63 H 1 4.46 . . 1 . . 52 . . . . . . bmse001335 1 59 64 1 . 1 1 1 BMET001335 H64 H 1 2.299 . . 1 . . 53 . . . . . . bmse001335 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 37 bmse001335 1 1 38 bmse001335 1 2 41 bmse001335 1 2 42 bmse001335 1 3 43 bmse001335 1 3 44 bmse001335 1 4 46 bmse001335 1 4 47 bmse001335 1 5 48 bmse001335 1 5 49 bmse001335 1 6 50 bmse001335 1 6 51 bmse001335 1 stop_ save_