data_34479 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34479 _Entry.Title ; NMR solution structure of class IV lasso peptide felipeptin A2 from Amycolatopsis sp. YIM10 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-01-16 _Entry.Accession_date 2020-01-16 _Entry.Last_release_date 2020-01-24 _Entry.Original_release_date 2020-01-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34479 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 E. Madland E. . . . 34479 2 J. Guerrero-Garzon J. F. . . 34479 3 S. Zotchev S. B. . . 34479 4 F. Aachmann F. L. . . 34479 5 G. Courtade G. . . . 34479 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 34479 antibacterial . 34479 'class IV' . 34479 'lasso peptide' . 34479 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34479 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 45 34479 '15N chemical shifts' 12 34479 '1H chemical shifts' 87 34479 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-09-12 2020-01-16 update BMRB 'update entry citation' 34479 1 . . 2020-11-19 2020-01-16 original author 'original release' 34479 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6XTI . 34479 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34479 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33294793 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Class IV Lasso Peptides Synergistically Induce Proliferation of Cancer Cells and Sensitize Them to Doxorubicin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev iScience _Citation.Journal_name_full iScience _Citation.Journal_volume 23 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2589-0042 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 101785 _Citation.Page_last 101785 _Citation.Year 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'Jaime Felipe' Guerrero-Garzon J. F. . . 34479 1 2 Eva Madland E. . . . 34479 1 3 Martin Zehl M. . . . 34479 1 4 Madhurendra Singh M. . . . 34479 1 5 Shiva Rezaei S. . . . 34479 1 6 Finn Aachmann F. L. . . 34479 1 7 Gaston Courtade G. . . . 34479 1 8 Ernst Urban E. . . . 34479 1 9 Christian Ruckert C. . . . 34479 1 10 Tobias Busche T. . . . 34479 1 11 Jorn Kalinowski J. . . . 34479 1 12 Yan-Ru Cao Y. R. . . 34479 1 13 Yi Jiang Y. . . . 34479 1 14 Cheng-Lin Jiang C. L. . . 34479 1 15 Galina Selivanova G. . . . 34479 1 16 Sergey Zotchev S. B. . . 34479 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34479 _Assembly.ID 1 _Assembly.Name 'Felipeptin A2, CYS-LEU-ILE-PHE-CYS' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 34479 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 17 17 SG . . . . . . . . . . . . 34479 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34479 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGGGRGYEYNKQCLIFC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1867.116 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 34479 1 2 . GLY . 34479 1 3 . GLY . 34479 1 4 . GLY . 34479 1 5 . ARG . 34479 1 6 . GLY . 34479 1 7 . TYR . 34479 1 8 . GLU . 34479 1 9 . TYR . 34479 1 10 . ASN . 34479 1 11 . LYS . 34479 1 12 . GLN . 34479 1 13 . CYS . 34479 1 14 . LEU . 34479 1 15 . ILE . 34479 1 16 . PHE . 34479 1 17 . CYS . 34479 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 34479 1 . GLY 2 2 34479 1 . GLY 3 3 34479 1 . GLY 4 4 34479 1 . ARG 5 5 34479 1 . GLY 6 6 34479 1 . TYR 7 7 34479 1 . GLU 8 8 34479 1 . TYR 9 9 34479 1 . ASN 10 10 34479 1 . LYS 11 11 34479 1 . GLN 12 12 34479 1 . CYS 13 13 34479 1 . LEU 14 14 34479 1 . ILE 15 15 34479 1 . PHE 16 16 34479 1 . CYS 17 17 34479 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 34479 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 37632 organism . 'Amycolatopsis sp.' 'Amycolatopsis sp.' . . Bacteria . Amycolatopsis sp. . YIM10 . . . . . . . . . . . 34479 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 34479 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Streptomyces coelicolor' . . 1902 Streptomyces coelicolor . M1154 . . . . . . . . 34479 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34479 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM Felipeptin A2, DMSO' _Sample.Aggregate_sample_number . _Sample.Solvent_system DMSO _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Felipeptin A2' 'natural abundance' 1 $assembly 1 $entity_1 . . 0.5 . . mM . . . . 34479 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 34479 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.5 . mM 34479 1 pH 7 . pH 34479 1 pressure 1 . atm 34479 1 temperature 298 . K 34479 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34479 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34479 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34479 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34479 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34479 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34479 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34479 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34479 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34479 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34479 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34479 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 800 . . . 34479 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 34479 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34479 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34479 1 3 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34479 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34479 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34479 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34479 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.698 internal indirect 0.25 . . . . . 34479 1 H 1 water protons . . . . ppm 4.698 internal direct 1 . . . . . 34479 1 N 15 water protons . . . . ppm 4.698 internal indirect 0.1 . . . . . 34479 1 stop_ save_ ################################### # 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_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34479 _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_1 _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 '2D 1H-15N HSQC' . . . 34479 1 2 '2D 1H-13C HSQC' . . . 34479 1 3 '2D DQF-COSY' . . . 34479 1 4 '2D 1H-1H TOCSY' . . . 34479 1 5 '2D 1H-1H NOESY' . . . 34479 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 GLY H H 1 8.19 0.02 . 1 . . . . A 1 GLY H1 . 34479 1 2 . 1 . 1 1 1 GLY HA2 H 1 3.87 0.02 . 2 . . . . A 1 GLY HA2 . 34479 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.57 0.02 . 2 . . . . A 1 GLY HA3 . 34479 1 4 . 1 . 1 1 1 GLY CA C 13 43.3 0.3 . 1 . . . . A 1 GLY CA . 34479 1 5 . 1 . 1 1 1 GLY N N 15 104.6 0.3 . 1 . . . . A 1 GLY N . 34479 1 6 . 1 . 1 2 2 GLY H H 1 8.19 0.02 . 1 . . . . A 2 GLY H . 34479 1 7 . 1 . 1 2 2 GLY HA2 H 1 4.04 0.02 . 2 . . . . A 2 GLY HA2 . 34479 1 8 . 1 . 1 2 2 GLY HA3 H 1 3.50 0.02 . 2 . . . . A 2 GLY HA3 . 34479 1 9 . 1 . 1 2 2 GLY CA C 13 42.5 0.3 . 1 . . . . A 2 GLY CA . 34479 1 10 . 1 . 1 2 2 GLY N N 15 116.8 0.3 . 1 . . . . A 2 GLY N . 34479 1 11 . 1 . 1 3 3 GLY H H 1 7.25 0.02 . 1 . . . . A 3 GLY H . 34479 1 12 . 1 . 1 3 3 GLY HA2 H 1 4.10 0.02 . 2 . . . . A 3 GLY HA2 . 34479 1 13 . 1 . 1 3 3 GLY HA3 H 1 3.27 0.02 . 2 . . . . A 3 GLY HA3 . 34479 1 14 . 1 . 1 3 3 GLY CA C 13 40.4 0.3 . 1 . . . . A 3 GLY CA . 34479 1 15 . 1 . 1 3 3 GLY N N 15 102.0 0.3 . 1 . . . . A 3 GLY N . 34479 1 16 . 1 . 1 4 4 GLY H H 1 8.68 0.02 . 1 . . . . A 4 GLY H . 34479 1 17 . 1 . 1 4 4 GLY HA2 H 1 3.35 0.02 . 2 . . . . A 4 GLY HA2 . 34479 1 18 . 1 . 1 4 4 GLY HA3 H 1 3.88 0.02 . 2 . . . . A 4 GLY HA3 . 34479 1 19 . 1 . 1 4 4 GLY CA C 13 43.1 0.3 . 1 . . . . A 4 GLY CA . 34479 1 20 . 1 . 1 4 4 GLY N N 15 107.5 0.3 . 1 . . . . A 4 GLY N . 34479 1 21 . 1 . 1 5 5 ARG H H 1 8.23 0.02 . 1 . . . . A 5 ARG H . 34479 1 22 . 1 . 1 5 5 ARG HA H 1 5.27 0.02 . 1 . . . . A 5 ARG HA . 34479 1 23 . 1 . 1 5 5 ARG HB2 H 1 1.43 0.02 . 2 . . . . A 5 ARG HB2 . 34479 1 24 . 1 . 1 5 5 ARG HB3 H 1 1.49 0.02 . 2 . . . . A 5 ARG HB3 . 34479 1 25 . 1 . 1 5 5 ARG HG2 H 1 1.37 0.02 . 1 . . . . A 5 ARG HG2 . 34479 1 26 . 1 . 1 5 5 ARG HD2 H 1 3.09 0.02 . 1 . . . . A 5 ARG HD2 . 34479 1 27 . 1 . 1 5 5 ARG CA C 13 49.4 0.3 . 1 . . . . A 5 ARG CA . 34479 1 28 . 1 . 1 5 5 ARG CB C 13 31.3 0.3 . 1 . . . . A 5 ARG CB . 34479 1 29 . 1 . 1 5 5 ARG CG C 13 24.9 0.3 . 1 . . . . A 5 ARG CG . 34479 1 30 . 1 . 1 5 5 ARG CD C 13 39.7 0.3 . 1 . . . . A 5 ARG CD . 34479 1 31 . 1 . 1 5 5 ARG N N 15 120.1 0.3 . 1 . . . . A 5 ARG N . 34479 1 32 . 1 . 1 6 6 GLY H H 1 7.53 0.02 . 1 . . . . A 6 GLY H . 34479 1 33 . 1 . 1 6 6 GLY HA2 H 1 4.04 0.02 . 2 . . . . A 6 GLY HA2 . 34479 1 34 . 1 . 1 6 6 GLY HA3 H 1 3.17 0.02 . 2 . . . . A 6 GLY HA3 . 34479 1 35 . 1 . 1 6 6 GLY CA C 13 44.0 0.3 . 1 . . . . A 6 GLY CA . 34479 1 36 . 1 . 1 6 6 GLY N N 15 106.7 0.3 . 1 . . . . A 6 GLY N . 34479 1 37 . 1 . 1 7 7 TYR HA H 1 4.29 0.02 . 1 . . . . A 7 TYR HA . 34479 1 38 . 1 . 1 7 7 TYR HB2 H 1 2.39 0.02 . 2 . . . . A 7 TYR HB2 . 34479 1 39 . 1 . 1 7 7 TYR HB3 H 1 3.41 0.02 . 2 . . . . A 7 TYR HB3 . 34479 1 40 . 1 . 1 7 7 TYR HD2 H 1 7.01 0.02 . 1 . . . . A 7 TYR HD2 . 34479 1 41 . 1 . 1 7 7 TYR HE2 H 1 6.69 0.02 . 1 . . . . A 7 TYR HE2 . 34479 1 42 . 1 . 1 7 7 TYR CA C 13 54.4 0.3 . 1 . . . . A 7 TYR CA . 34479 1 43 . 1 . 1 7 7 TYR CB C 13 35.3 0.3 . 1 . . . . A 7 TYR CB . 34479 1 44 . 1 . 1 7 7 TYR CG C 13 155.6 0.3 . 1 . . . . A 7 TYR CG . 34479 1 45 . 1 . 1 7 7 TYR CD2 C 13 129.1 0.3 . 1 . . . . A 7 TYR CD2 . 34479 1 46 . 1 . 1 7 7 TYR CE2 C 13 114.8 0.3 . 1 . . . . A 7 TYR CE2 . 34479 1 47 . 1 . 1 8 8 GLU H H 1 8.34 0.02 . 1 . . . . A 8 GLU H . 34479 1 48 . 1 . 1 8 8 GLU HA H 1 4.18 0.02 . 1 . . . . A 8 GLU HA . 34479 1 49 . 1 . 1 8 8 GLU HB2 H 1 1.87 0.02 . 2 . . . . A 8 GLU HB2 . 34479 1 50 . 1 . 1 8 8 GLU HB3 H 1 1.96 0.02 . 2 . . . . A 8 GLU HB3 . 34479 1 51 . 1 . 1 8 8 GLU HG2 H 1 2.13 0.02 . 1 . . . . A 8 GLU HG2 . 34479 1 52 . 1 . 1 8 8 GLU CA C 13 54.3 0.3 . 1 . . . . A 8 GLU CA . 34479 1 53 . 1 . 1 8 8 GLU CB C 13 26.6 0.3 . 1 . . . . A 8 GLU CB . 34479 1 54 . 1 . 1 8 8 GLU CG C 13 35.3 0.3 . 1 . . . . A 8 GLU CG . 34479 1 55 . 1 . 1 8 8 GLU CD C 13 174.5 0.3 . 1 . . . . A 8 GLU CD . 34479 1 56 . 1 . 1 8 8 GLU N N 15 114.2 0.3 . 1 . . . . A 8 GLU N . 34479 1 57 . 1 . 1 9 9 TYR H H 1 8.60 0.02 . 1 . . . . A 9 TYR H . 34479 1 58 . 1 . 1 9 9 TYR HA H 1 4.06 0.02 . 1 . . . . A 9 TYR HA . 34479 1 59 . 1 . 1 9 9 TYR HB2 H 1 2.92 0.02 . 2 . . . . A 9 TYR HB2 . 34479 1 60 . 1 . 1 9 9 TYR HB3 H 1 2.95 0.02 . 2 . . . . A 9 TYR HB3 . 34479 1 61 . 1 . 1 9 9 TYR HD1 H 1 7.04 0.02 . 1 . . . . A 9 TYR HD1 . 34479 1 62 . 1 . 1 9 9 TYR HE1 H 1 6.67 0.02 . 1 . . . . A 9 TYR HE1 . 34479 1 63 . 1 . 1 9 9 TYR CA C 13 57.7 0.3 . 1 . . . . A 9 TYR CA . 34479 1 64 . 1 . 1 9 9 TYR CB C 13 34.5 0.3 . 1 . . . . A 9 TYR CB . 34479 1 65 . 1 . 1 9 9 TYR CG C 13 155.9 0.3 . 1 . . . . A 9 TYR CG . 34479 1 66 . 1 . 1 9 9 TYR CD2 C 13 129.6 0.3 . 1 . . . . A 9 TYR CD2 . 34479 1 67 . 1 . 1 9 9 TYR CE2 C 13 114.8 0.3 . 1 . . . . A 9 TYR CE2 . 34479 1 68 . 1 . 1 9 9 TYR N N 15 121.2 0.3 . 1 . . . . A 9 TYR N . 34479 1 69 . 1 . 1 10 10 ASN H H 1 7.12 0.02 . 1 . . . . A 10 ASN H . 34479 1 70 . 1 . 1 10 10 ASN HA H 1 4.33 0.02 . 1 . . . . A 10 ASN HA . 34479 1 71 . 1 . 1 10 10 ASN HB2 H 1 2.33 0.02 . 2 . . . . A 10 ASN HB2 . 34479 1 72 . 1 . 1 10 10 ASN HB3 H 1 3.03 0.02 . 2 . . . . A 10 ASN HB3 . 34479 1 73 . 1 . 1 10 10 ASN HD21 H 1 8.09 0.02 . 1 . . . . A 10 ASN HD21 . 34479 1 74 . 1 . 1 10 10 ASN HD22 H 1 5.93 0.02 . 1 . . . . A 10 ASN HD22 . 34479 1 75 . 1 . 1 10 10 ASN CA C 13 48.1 0.3 . 1 . . . . A 10 ASN CA . 34479 1 76 . 1 . 1 10 10 ASN CB C 13 34.3 0.3 . 1 . . . . A 10 ASN CB . 34479 1 77 . 1 . 1 10 10 ASN N N 15 111.5 0.3 . 1 . . . . A 10 ASN N . 34479 1 78 . 1 . 1 11 11 LYS H H 1 7.97 0.02 . 1 . . . . A 11 LYS H . 34479 1 79 . 1 . 1 11 11 LYS HA H 1 3.86 0.02 . 1 . . . . A 11 LYS HA . 34479 1 80 . 1 . 1 11 11 LYS HB2 H 1 2.05 0.02 . 2 . . . . A 11 LYS HB2 . 34479 1 81 . 1 . 1 11 11 LYS HB3 H 1 2.02 0.02 . 2 . . . . A 11 LYS HB3 . 34479 1 82 . 1 . 1 11 11 LYS HG2 H 1 1.26 0.02 . 1 . . . . A 11 LYS HG2 . 34479 1 83 . 1 . 1 11 11 LYS HD2 H 1 1.55 0.02 . 2 . . . . A 11 LYS HD2 . 34479 1 84 . 1 . 1 11 11 LYS HD3 H 1 1.52 0.02 . 2 . . . . A 11 LYS HD3 . 34479 1 85 . 1 . 1 11 11 LYS HE2 H 1 2.75 0.02 . 1 . . . . A 11 LYS HE2 . 34479 1 86 . 1 . 1 11 11 LYS HZ1 H 1 5.35 0.02 . 1 . . . . A 11 LYS HZ1 . 34479 1 87 . 1 . 1 11 11 LYS HZ2 H 1 5.35 0.02 . 1 . . . . A 11 LYS HZ2 . 34479 1 88 . 1 . 1 11 11 LYS HZ3 H 1 5.35 0.02 . 1 . . . . A 11 LYS HZ3 . 34479 1 89 . 1 . 1 11 11 LYS CA C 13 53.9 0.3 . 1 . . . . A 11 LYS CA . 34479 1 90 . 1 . 1 11 11 LYS CB C 13 25.5 0.3 . 1 . . . . A 11 LYS CB . 34479 1 91 . 1 . 1 11 11 LYS CG C 13 21.8 0.3 . 1 . . . . A 11 LYS CG . 34479 1 92 . 1 . 1 11 11 LYS CD C 13 26.4 0.3 . 1 . . . . A 11 LYS CD . 34479 1 93 . 1 . 1 11 11 LYS CE C 13 38.5 0.3 . 1 . . . . A 11 LYS CE . 34479 1 94 . 1 . 1 11 11 LYS N N 15 108.0 0.3 . 1 . . . . A 11 LYS N . 34479 1 95 . 1 . 1 12 12 GLN H H 1 6.58 0.02 . 1 . . . . A 12 GLN H . 34479 1 96 . 1 . 1 12 12 GLN HA H 1 4.51 0.02 . 1 . . . . A 12 GLN HA . 34479 1 97 . 1 . 1 12 12 GLN HB2 H 1 1.74 0.02 . 1 . . . . A 12 GLN HB2 . 34479 1 98 . 1 . 1 12 12 GLN HG2 H 1 2.28 0.02 . 2 . . . . A 12 GLN HG2 . 34479 1 99 . 1 . 1 12 12 GLN HG3 H 1 1.95 0.02 . 2 . . . . A 12 GLN HG3 . 34479 1 100 . 1 . 1 12 12 GLN HE21 H 1 7.55 0.02 . 1 . . . . A 12 GLN HE21 . 34479 1 101 . 1 . 1 12 12 GLN HE22 H 1 7.10 0.02 . 1 . . . . A 12 GLN HE22 . 34479 1 102 . 1 . 1 12 12 GLN CA C 13 50.3 0.3 . 1 . . . . A 12 GLN CA . 34479 1 103 . 1 . 1 12 12 GLN CB C 13 26.3 0.3 . 1 . . . . A 12 GLN CB . 34479 1 104 . 1 . 1 12 12 GLN CG C 13 30.5 0.3 . 1 . . . . A 12 GLN CG . 34479 1 105 . 1 . 1 12 12 GLN N N 15 113.9 0.3 . 1 . . . . A 12 GLN N . 34479 1 106 . 1 . 1 14 14 LEU H H 1 8.19 0.02 . 1 . . . . A 19 LEU H . 34479 1 107 . 1 . 1 14 14 LEU HA H 1 4.36 0.02 . 1 . . . . A 19 LEU HA . 34479 1 108 . 1 . 1 14 14 LEU HB2 H 1 1.86 0.02 . 2 . . . . A 19 LEU HB2 . 34479 1 109 . 1 . 1 14 14 LEU HB3 H 1 1.30 0.02 . 2 . . . . A 19 LEU HB3 . 34479 1 110 . 1 . 1 14 14 LEU HG H 1 1.45 0.02 . 1 . . . . A 19 LEU HG . 34479 1 111 . 1 . 1 14 14 LEU HD11 H 1 0.95 0.02 . 1 . . . . A 19 LEU HD11 . 34479 1 112 . 1 . 1 14 14 LEU HD12 H 1 0.95 0.02 . 1 . . . . A 19 LEU HD12 . 34479 1 113 . 1 . 1 14 14 LEU HD13 H 1 0.95 0.02 . 1 . . . . A 19 LEU HD13 . 34479 1 114 . 1 . 1 14 14 LEU HD21 H 1 0.80 0.02 . 1 . . . . A 19 LEU HD21 . 34479 1 115 . 1 . 1 14 14 LEU HD22 H 1 0.80 0.02 . 1 . . . . A 19 LEU HD22 . 34479 1 116 . 1 . 1 14 14 LEU HD23 H 1 0.80 0.02 . 1 . . . . A 19 LEU HD23 . 34479 1 117 . 1 . 1 14 14 LEU CA C 13 52.4 0.3 . 1 . . . . A 19 LEU CA . 34479 1 118 . 1 . 1 14 14 LEU CB C 13 41.9 0.3 . 1 . . . . A 19 LEU CB . 34479 1 119 . 1 . 1 14 14 LEU CG C 13 24.8 0.3 . 1 . . . . A 19 LEU CG . 34479 1 120 . 1 . 1 14 14 LEU CD1 C 13 21.1 0.3 . 1 . . . . A 19 LEU CD1 . 34479 1 121 . 1 . 1 14 14 LEU CD2 C 13 23.6 0.3 . 1 . . . . A 19 LEU CD2 . 34479 1 122 . 1 . 1 15 15 ILE H H 1 7.11 0.02 . 1 . . . . A 20 ILE H . 34479 1 123 . 1 . 1 15 15 ILE HA H 1 3.85 0.02 . 1 . . . . A 20 ILE HA . 34479 1 124 . 1 . 1 15 15 ILE HB H 1 1.65 0.02 . 1 . . . . A 20 ILE HB . 34479 1 125 . 1 . 1 15 15 ILE HG12 H 1 1.24 0.02 . 2 . . . . A 20 ILE HG12 . 34479 1 126 . 1 . 1 15 15 ILE HG13 H 1 0.78 0.02 . 2 . . . . A 20 ILE HG13 . 34479 1 127 . 1 . 1 15 15 ILE HG21 H 1 0.34 0.02 . 1 . . . . A 20 ILE HG21 . 34479 1 128 . 1 . 1 15 15 ILE HG22 H 1 0.34 0.02 . 1 . . . . A 20 ILE HG22 . 34479 1 129 . 1 . 1 15 15 ILE HG23 H 1 0.34 0.02 . 1 . . . . A 20 ILE HG23 . 34479 1 130 . 1 . 1 15 15 ILE HD11 H 1 0.68 0.02 . 1 . . . . A 20 ILE HD11 . 34479 1 131 . 1 . 1 15 15 ILE HD12 H 1 0.68 0.02 . 1 . . . . A 20 ILE HD12 . 34479 1 132 . 1 . 1 15 15 ILE HD13 H 1 0.68 0.02 . 1 . . . . A 20 ILE HD13 . 34479 1 133 . 1 . 1 15 15 ILE CG1 C 13 24.4 0.3 . 1 . . . . A 20 ILE CG1 . 34479 1 134 . 1 . 1 15 15 ILE CG2 C 13 14.2 0.3 . 1 . . . . A 20 ILE CG2 . 34479 1 135 . 1 . 1 15 15 ILE CD1 C 13 10.6 0.3 . 1 . . . . A 20 ILE CD1 . 34479 1 136 . 1 . 1 15 15 ILE N N 15 103.5 0.3 . 1 . . . . A 20 ILE N . 34479 1 137 . 1 . 1 16 16 PHE HB2 H 1 3.00 0.02 . 1 . . . . A 21 PHE HB2 . 34479 1 138 . 1 . 1 16 16 PHE HD2 H 1 7.30 0.02 . 1 . . . . A 21 PHE HD2 . 34479 1 139 . 1 . 1 16 16 PHE HE2 H 1 7.24 0.02 . 1 . . . . A 21 PHE HE2 . 34479 1 140 . 1 . 1 16 16 PHE HZ H 1 7.17 0.02 . 1 . . . . A 21 PHE HZ . 34479 1 141 . 1 . 1 16 16 PHE CG C 13 156.3 0.3 . 1 . . . . A 21 PHE CG . 34479 1 142 . 1 . 1 16 16 PHE CD2 C 13 129.0 0.3 . 1 . . . . A 21 PHE CD2 . 34479 1 143 . 1 . 1 16 16 PHE CE2 C 13 127.8 0.3 . 1 . . . . A 21 PHE CE2 . 34479 1 144 . 1 . 1 16 16 PHE CZ C 13 125.7 0.3 . 1 . . . . A 21 PHE CZ . 34479 1 stop_ save_