data_36425 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36425 _Entry.Title ; Ny-Hydroxyasparagine: A Multifunctional Unnatural Amino Acid That is a Good P1 Substrate of Asparaginyl Peptide Ligases ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-06-15 _Entry.Accession_date 2022-09-01 _Entry.Last_release_date 2022-09-01 _Entry.Original_release_date 2022-09-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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_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 Y. Xia Y. . . . 36425 2 C. Liu C. F. . . 36425 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'METAL BINDING PROTEIN' . 36425 'STRUCTURE FROM CYANA 2.1' . 36425 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36425 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 113 36425 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 1 . . 2025-11-01 . original BMRB . 36425 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7F32 'BMRB Entry Tracking System' 36425 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36425 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34396662 _Citation.DOI 10.1002/anie.202108125 _Citation.Full_citation . _Citation.Title ; N(g) -Hydroxyasparagine: A Multifunctional Unnatural Amino Acid That is a Good P1 Substrate of Asparaginyl Peptide Ligases. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem Int Ed Engl.' _Citation.Journal_name_full 'Angewandte Chemie (International ed. in English)' _Citation.Journal_volume 60 _Citation.Journal_issue 41 _Citation.Journal_ASTM ACIEAY _Citation.Journal_ISSN 1433-7851 _Citation.Journal_CSD 0179 _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 22207 _Citation.Page_last 22211 _Citation.Year 2021 _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 Yiyin Xia Y. . . . 36425 1 2 Janet To J. . . . 36425 1 3 Ning-Yu Chan N. Y. . . 36425 1 4 Side Hu S. . . . 36425 1 5 Heng Liew H. T. . . 36425 1 6 Seetharamsing Balamkundu S. . . . 36425 1 7 Xiaohong Zhang X. . . . 36425 1 8 Julien Lescar J. . . . 36425 1 9 Surajit Bhattacharjya S. . . . 36425 1 10 James Tam J. P. . . 36425 1 11 Chuan-Fa Liu C. F. . . 36425 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36425 _Assembly.ID 1 _Assembly.Name 'Amino Acid That is Good P1 Substrate' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass 2069.568 _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 . . . . . . 36425 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 sing . 1 entity_1 1 CYS 3 3 SG . 1 entity_1 1 CYS 16 16 SG . . A 3 CYS SG . . A 16 CYS SG 36425 1 2 disulfide sing . 1 entity_1 1 CYS 5 5 SG . 1 entity_1 1 CYS 14 14 SG . . A 5 CYS SG . . A 14 CYS SG 36425 1 3 disulfide sing . 1 entity_1 1 CYS 7 7 SG . 1 entity_1 1 CYS 12 12 SG . . A 7 CYS SG . . A 12 CYS SG 36425 1 4 peptide sing . 1 entity_1 1 SER 1 1 N . 1 entity_1 1 ILE 18 18 C . . A 1 SER N . . A 18 ILE C 36425 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 . CYS 3 3 HG A 3 CYS HG 36425 1 2 . 1 . CYS 16 16 HG A 16 CYS HG 36425 1 3 . 1 . CYS 5 5 HG A 5 CYS HG 36425 1 4 . 1 . CYS 14 14 HG A 14 CYS HG 36425 1 5 . 1 . CYS 7 7 HG A 7 CYS HG 36425 1 6 . 1 . CYS 12 12 HG A 12 CYS HG 36425 1 7 . 1 . SER 1 1 H2 A 1 SER H2 36425 1 8 . 1 . ILE 18 18 OXT A 18 ILE OXT 36425 1 stop_ loop_ _Chem_comp_assembly.Assembly_chem_comp_ID _Chem_comp_assembly.Entity_assembly_ID _Chem_comp_assembly.Entity_ID _Chem_comp_assembly.Comp_index_ID _Chem_comp_assembly.Comp_ID _Chem_comp_assembly.Seq_ID _Chem_comp_assembly.Auth_entity_assembly_ID _Chem_comp_assembly.Auth_asym_ID _Chem_comp_assembly.Auth_seq_ID _Chem_comp_assembly.Auth_comp_ID _Chem_comp_assembly.Auth_variant_ID _Chem_comp_assembly.Sequence_linking _Chem_comp_assembly.Cis_residue _Chem_comp_assembly.NEF_index _Chem_comp_assembly.Entry_ID _Chem_comp_assembly.Assembly_ID . 1 1 1 SER 1 . A 1 SER . cyclic . . 36425 1 . 1 1 10 GLY 10 . A 10 GLY . middle no . 36425 1 . 1 1 11 VAL 11 . A 11 VAL . middle . . 36425 1 . 1 1 12 CYS 12 . A 12 CYS . middle . . 36425 1 . 1 1 13 ARG 13 . A 13 ARG . middle . . 36425 1 . 1 1 14 CYS 14 . A 14 CYS . middle . . 36425 1 . 1 1 15 ILE 15 . A 15 ILE . middle . . 36425 1 . 1 1 16 CYS 16 . A 16 CYS . middle . . 36425 1 . 1 1 17 THR 17 . A 17 THR . middle . . 36425 1 . 1 1 18 ILE 18 . A 18 ILE . cyclic . . 36425 1 . 1 1 2 TYR 2 . A 2 TYR . middle . . 36425 1 . 1 1 3 CYS 3 . A 3 CYS . middle . . 36425 1 . 1 1 4 ASN 4 . A 4 ASN . middle . . 36425 1 . 1 1 5 CYS 5 . A 5 CYS . middle . . 36425 1 . 1 1 6 LEU 6 . A 6 LEU . middle . . 36425 1 . 1 1 7 CYS 7 . A 7 CYS . middle . . 36425 1 . 1 1 8 ARG 8 . A 8 ARG . middle . . 36425 1 . 1 1 9 ARG 9 . A 9 ARG . middle . . 36425 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36425 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SYCNCLCRRGVCRCICTI _Entity.Type polymer _Entity.Polymer_common_type protein _Entity.Polymer_type cyclic-pseudo-peptide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SYCNCLCRRGVCRCICTI ; _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 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2069.568 _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 1 SER . 36425 1 2 2 TYR . 36425 1 3 3 CYS . 36425 1 4 4 ASN . 36425 1 5 5 CYS . 36425 1 6 6 LEU . 36425 1 7 7 CYS . 36425 1 8 8 ARG . 36425 1 9 9 ARG . 36425 1 10 10 GLY . 36425 1 11 11 VAL . 36425 1 12 12 CYS . 36425 1 13 13 ARG . 36425 1 14 14 CYS . 36425 1 15 15 ILE . 36425 1 16 16 CYS . 36425 1 17 17 THR . 36425 1 18 18 ILE . 36425 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 . SER 1 1 36425 1 . TYR 2 2 36425 1 . CYS 3 3 36425 1 . ASN 4 4 36425 1 . CYS 5 5 36425 1 . LEU 6 6 36425 1 . CYS 7 7 36425 1 . ARG 8 8 36425 1 . ARG 9 9 36425 1 . GLY 10 10 36425 1 . VAL 11 11 36425 1 . CYS 12 12 36425 1 . ARG 13 13 36425 1 . CYS 14 14 36425 1 . ILE 15 15 36425 1 . CYS 16 16 36425 1 . THR 17 17 36425 1 . ILE 18 18 36425 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 36425 _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 . 9544 'no natural source' . 'Macaca mulatta' . . . Eukaryota Metazoa Macaca mulatta . . . . . . . . . . . . . 36425 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 36425 _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 . 'chemical synthesis' unidentified . . . . . . . . . . . . . . . 36425 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36425 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM H ASN(OH)-RTD1, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 ASN(OH)-RTD1 'natural abundance' 1 $assembly 1 $entity_1 . peptide 0.5 . . mM . . . . 36425 1 2 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36425 1 3 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36425 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 36425 _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 . 'Not defined' 36425 1 pH 4.5 0.5 pH 36425 1 pressure 1 . atm 36425 1 temperature 298 . K 36425 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36425 _Software.ID 1 _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' . . 36425 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36425 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36425 _Software.ID 2 _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' . . 36425 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36425 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36425 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lee et al. Bioinformatics 2015 Apr; 31(8):1325-7' . . 36425 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36425 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36425 _Software.ID 4 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lee et al. Bioinformatics 2015 Apr; 31(8):1325-7' . . 36425 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 36425 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 36425 _Software.ID 5 _Software.Type . _Software.Name PREDITOR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'M. V. Berjanskii, S. Neal, D. S. Wishart, Nucleic Acids Res., 2006, 34, W63-W69.' . . 36425 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36425 5 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 36425 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list_1 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list_1 _NMR_spectrometer_list.Entry_ID 36425 _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 . 600 . . . 36425 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 36425 _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-1H TOCSY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36425 1 2 '2D 1H-1H NOESY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36425 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 36425 _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 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36425 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 36425 _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 $chemical_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-1H TOCSY' 1 $sample_1 isotropic 36425 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36425 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 SER HA H 1 4.587 0.005 . 1 . . . . A 1 SER HA . 36425 1 2 . 1 . 1 1 1 SER HB2 H 1 3.804 0.005 . 2 . . . . A 1 SER HB2 . 36425 1 3 . 1 . 1 1 1 SER HB3 H 1 3.855 0.005 . 2 . . . . A 1 SER HB3 . 36425 1 4 . 1 . 1 1 1 SER H1 H 1 7.930 0.005 . 1 . . . . A 1 SER H1 . 36425 1 5 . 1 . 1 2 2 TYR H H 1 7.390 0.005 . 1 . . . . A 2 TYR H . 36425 1 6 . 1 . 1 2 2 TYR HA H 1 4.917 0.005 . 1 . . . . A 2 TYR HA . 36425 1 7 . 1 . 1 2 2 TYR HB2 H 1 3.019 0.005 . 2 . . . . A 2 TYR HB2 . 36425 1 8 . 1 . 1 2 2 TYR HB3 H 1 3.058 0.005 . 2 . . . . A 2 TYR HB3 . 36425 1 9 . 1 . 1 2 2 TYR HD1 H 1 6.986 0.005 . 3 . . . . A 2 TYR HD1 . 36425 1 10 . 1 . 1 2 2 TYR HD2 H 1 6.986 0.005 . 3 . . . . A 2 TYR HD2 . 36425 1 11 . 1 . 1 2 2 TYR HE1 H 1 6.811 0.005 . 3 . . . . A 2 TYR HE1 . 36425 1 12 . 1 . 1 2 2 TYR HE2 H 1 6.811 0.005 . 3 . . . . A 2 TYR HE2 . 36425 1 13 . 1 . 1 3 3 CYS H H 1 8.948 0.005 . 1 . . . . A 3 CYS H . 36425 1 14 . 1 . 1 3 3 CYS HA H 1 5.412 0.005 . 1 . . . . A 3 CYS HA . 36425 1 15 . 1 . 1 3 3 CYS HB2 H 1 2.997 0.005 . 2 . . . . A 3 CYS HB2 . 36425 1 16 . 1 . 1 3 3 CYS HB3 H 1 2.650 0.005 . 2 . . . . A 3 CYS HB3 . 36425 1 17 . 1 . 1 4 4 ASN H H 1 8.783 0.005 . 1 . . . . A 4 ASN H . 36425 1 18 . 1 . 1 4 4 ASN HA H 1 5.242 0.005 . 1 . . . . A 4 ASN HA . 36425 1 19 . 1 . 1 4 4 ASN HB2 H 1 2.796 0.005 . 2 . . . . A 4 ASN HB2 . 36425 1 20 . 1 . 1 4 4 ASN HB3 H 1 2.612 0.005 . 2 . . . . A 4 ASN HB3 . 36425 1 21 . 1 . 1 5 5 CYS H H 1 9.006 0.005 . 1 . . . . A 5 CYS H . 36425 1 22 . 1 . 1 5 5 CYS HA H 1 5.567 0.005 . 1 . . . . A 5 CYS HA . 36425 1 23 . 1 . 1 5 5 CYS HB2 H 1 2.991 0.005 . 2 . . . . A 5 CYS HB2 . 36425 1 24 . 1 . 1 5 5 CYS HB3 H 1 2.644 0.005 . 2 . . . . A 5 CYS HB3 . 36425 1 25 . 1 . 1 6 6 LEU H H 1 8.648 0.005 . 1 . . . . A 6 LEU H . 36425 1 26 . 1 . 1 6 6 LEU HA H 1 4.854 0.005 . 1 . . . . A 6 LEU HA . 36425 1 27 . 1 . 1 6 6 LEU HB2 H 1 1.674 0.005 . 2 . . . . A 6 LEU HB2 . 36425 1 28 . 1 . 1 6 6 LEU HB3 H 1 1.728 0.005 . 2 . . . . A 6 LEU HB3 . 36425 1 29 . 1 . 1 6 6 LEU HG H 1 1.547 0.005 . 1 . . . . A 6 LEU HG . 36425 1 30 . 1 . 1 6 6 LEU HD11 H 1 0.923 0.005 . 2 . . . . A 6 LEU HD11 . 36425 1 31 . 1 . 1 6 6 LEU HD12 H 1 0.923 0.005 . 2 . . . . A 6 LEU HD12 . 36425 1 32 . 1 . 1 6 6 LEU HD13 H 1 0.923 0.005 . 2 . . . . A 6 LEU HD13 . 36425 1 33 . 1 . 1 6 6 LEU HD21 H 1 0.923 0.005 . 2 . . . . A 6 LEU HD21 . 36425 1 34 . 1 . 1 6 6 LEU HD22 H 1 0.923 0.005 . 2 . . . . A 6 LEU HD22 . 36425 1 35 . 1 . 1 6 6 LEU HD23 H 1 0.923 0.005 . 2 . . . . A 6 LEU HD23 . 36425 1 36 . 1 . 1 7 7 CYS H H 1 9.102 0.005 . 1 . . . . A 7 CYS H . 36425 1 37 . 1 . 1 7 7 CYS HA H 1 5.545 0.005 . 1 . . . . A 7 CYS HA . 36425 1 38 . 1 . 1 7 7 CYS HB3 H 1 3.146 0.005 . 2 . . . . A 7 CYS HB3 . 36425 1 39 . 1 . 1 8 8 ARG H H 1 8.704 0.005 . 1 . . . . A 8 ARG H . 36425 1 40 . 1 . 1 8 8 ARG HA H 1 4.572 0.005 . 1 . . . . A 8 ARG HA . 36425 1 41 . 1 . 1 8 8 ARG HB2 H 1 1.899 0.005 . 2 . . . . A 8 ARG HB2 . 36425 1 42 . 1 . 1 8 8 ARG HB3 H 1 1.815 0.005 . 2 . . . . A 8 ARG HB3 . 36425 1 43 . 1 . 1 8 8 ARG HG2 H 1 1.568 0.005 . 2 . . . . A 8 ARG HG2 . 36425 1 44 . 1 . 1 8 8 ARG HG3 H 1 1.568 0.005 . 2 . . . . A 8 ARG HG3 . 36425 1 45 . 1 . 1 8 8 ARG HD2 H 1 3.231 0.005 . 2 . . . . A 8 ARG HD2 . 36425 1 46 . 1 . 1 8 8 ARG HD3 H 1 3.231 0.005 . 2 . . . . A 8 ARG HD3 . 36425 1 47 . 1 . 1 9 9 ARG H H 1 9.525 0.005 . 1 . . . . A 9 ARG H . 36425 1 48 . 1 . 1 9 9 ARG HA H 1 3.919 0.005 . 1 . . . . A 9 ARG HA . 36425 1 49 . 1 . 1 9 9 ARG HB2 H 1 2.083 0.005 . 2 . . . . A 9 ARG HB2 . 36425 1 50 . 1 . 1 9 9 ARG HB3 H 1 1.841 0.005 . 2 . . . . A 9 ARG HB3 . 36425 1 51 . 1 . 1 9 9 ARG HG2 H 1 1.636 0.005 . 2 . . . . A 9 ARG HG2 . 36425 1 52 . 1 . 1 9 9 ARG HG3 H 1 1.636 0.005 . 2 . . . . A 9 ARG HG3 . 36425 1 53 . 1 . 1 9 9 ARG HD2 H 1 3.241 0.005 . 2 . . . . A 9 ARG HD2 . 36425 1 54 . 1 . 1 9 9 ARG HD3 H 1 3.241 0.005 . 2 . . . . A 9 ARG HD3 . 36425 1 55 . 1 . 1 10 10 GLY H H 1 8.722 0.005 . 1 . . . . A 10 GLY H . 36425 1 56 . 1 . 1 10 10 GLY HA2 H 1 3.624 0.005 . 2 . . . . A 10 GLY HA2 . 36425 1 57 . 1 . 1 10 10 GLY HA3 H 1 4.147 0.005 . 2 . . . . A 10 GLY HA3 . 36425 1 58 . 1 . 1 11 11 VAL H H 1 7.753 0.005 . 1 . . . . A 11 VAL H . 36425 1 59 . 1 . 1 11 11 VAL HA H 1 4.343 0.005 . 1 . . . . A 11 VAL HA . 36425 1 60 . 1 . 1 11 11 VAL HB H 1 2.117 0.005 . 1 . . . . A 11 VAL HB . 36425 1 61 . 1 . 1 11 11 VAL HG11 H 1 0.936 0.005 . 2 . . . . A 11 VAL HG11 . 36425 1 62 . 1 . 1 11 11 VAL HG12 H 1 0.936 0.005 . 2 . . . . A 11 VAL HG12 . 36425 1 63 . 1 . 1 11 11 VAL HG13 H 1 0.936 0.005 . 2 . . . . A 11 VAL HG13 . 36425 1 64 . 1 . 1 11 11 VAL HG21 H 1 0.936 0.005 . 2 . . . . A 11 VAL HG21 . 36425 1 65 . 1 . 1 11 11 VAL HG22 H 1 0.936 0.005 . 2 . . . . A 11 VAL HG22 . 36425 1 66 . 1 . 1 11 11 VAL HG23 H 1 0.936 0.005 . 2 . . . . A 11 VAL HG23 . 36425 1 67 . 1 . 1 12 12 CYS H H 1 8.971 0.005 . 1 . . . . A 12 CYS H . 36425 1 68 . 1 . 1 12 12 CYS HA H 1 5.504 0.005 . 1 . . . . A 12 CYS HA . 36425 1 69 . 1 . 1 12 12 CYS HB2 H 1 2.982 0.005 . 2 . . . . A 12 CYS HB2 . 36425 1 70 . 1 . 1 12 12 CYS HB3 H 1 2.552 0.005 . 2 . . . . A 12 CYS HB3 . 36425 1 71 . 1 . 1 13 13 ARG H H 1 7.248 0.005 . 1 . . . . A 13 ARG H . 36425 1 72 . 1 . 1 13 13 ARG HA H 1 4.791 0.005 . 1 . . . . A 13 ARG HA . 36425 1 73 . 1 . 1 13 13 ARG HB2 H 1 1.816 0.005 . 1 . . . . A 13 ARG HB2 . 36425 1 74 . 1 . 1 13 13 ARG HB3 H 1 2.085 0.005 . 1 . . . . A 13 ARG HB3 . 36425 1 75 . 1 . 1 13 13 ARG HG2 H 1 1.642 0.005 . 2 . . . . A 13 ARG HG2 . 36425 1 76 . 1 . 1 13 13 ARG HG3 H 1 1.642 0.005 . 2 . . . . A 13 ARG HG3 . 36425 1 77 . 1 . 1 13 13 ARG HD2 H 1 3.237 0.005 . 2 . . . . A 13 ARG HD2 . 36425 1 78 . 1 . 1 13 13 ARG HD3 H 1 3.237 0.005 . 2 . . . . A 13 ARG HD3 . 36425 1 79 . 1 . 1 14 14 CYS H H 1 9.117 0.005 . 1 . . . . A 14 CYS H . 36425 1 80 . 1 . 1 14 14 CYS HA H 1 5.517 0.005 . 1 . . . . A 14 CYS HA . 36425 1 81 . 1 . 1 14 14 CYS HB2 H 1 2.984 0.005 . 2 . . . . A 14 CYS HB2 . 36425 1 82 . 1 . 1 14 14 CYS HB3 H 1 2.576 0.005 . 2 . . . . A 14 CYS HB3 . 36425 1 83 . 1 . 1 15 15 ILE H H 1 8.766 0.005 . 1 . . . . A 15 ILE H . 36425 1 84 . 1 . 1 15 15 ILE HA H 1 4.456 0.005 . 1 . . . . A 15 ILE HA . 36425 1 85 . 1 . 1 15 15 ILE HB H 1 1.931 0.005 . 1 . . . . A 15 ILE HB . 36425 1 86 . 1 . 1 15 15 ILE HG12 H 1 1.575 0.005 . 2 . . . . A 15 ILE HG12 . 36425 1 87 . 1 . 1 15 15 ILE HG13 H 1 1.197 0.005 . 2 . . . . A 15 ILE HG13 . 36425 1 88 . 1 . 1 15 15 ILE HG21 H 1 0.943 0.005 . 1 . . . . A 15 ILE HG21 . 36425 1 89 . 1 . 1 15 15 ILE HG22 H 1 0.943 0.005 . 1 . . . . A 15 ILE HG22 . 36425 1 90 . 1 . 1 15 15 ILE HG23 H 1 0.943 0.005 . 1 . . . . A 15 ILE HG23 . 36425 1 91 . 1 . 1 15 15 ILE HD11 H 1 0.943 0.005 . 1 . . . . A 15 ILE HD11 . 36425 1 92 . 1 . 1 15 15 ILE HD12 H 1 0.943 0.005 . 1 . . . . A 15 ILE HD12 . 36425 1 93 . 1 . 1 15 15 ILE HD13 H 1 0.943 0.005 . 1 . . . . A 15 ILE HD13 . 36425 1 94 . 1 . 1 16 16 CYS H H 1 9.151 0.005 . 1 . . . . A 16 CYS H . 36425 1 95 . 1 . 1 16 16 CYS HA H 1 5.569 0.005 . 1 . . . . A 16 CYS HA . 36425 1 96 . 1 . 1 16 16 CYS HB2 H 1 3.151 0.005 . 2 . . . . A 16 CYS HB2 . 36425 1 97 . 1 . 1 16 16 CYS HB3 H 1 2.653 0.005 . 2 . . . . A 16 CYS HB3 . 36425 1 98 . 1 . 1 17 17 THR H H 1 8.890 0.005 . 1 . . . . A 17 THR H . 36425 1 99 . 1 . 1 17 17 THR HA H 1 4.606 0.005 . 1 . . . . A 17 THR HA . 36425 1 100 . 1 . 1 17 17 THR HG21 H 1 1.160 0.005 . 1 . . . . A 17 THR HG21 . 36425 1 101 . 1 . 1 17 17 THR HG22 H 1 1.160 0.005 . 1 . . . . A 17 THR HG22 . 36425 1 102 . 1 . 1 17 17 THR HG23 H 1 1.160 0.005 . 1 . . . . A 17 THR HG23 . 36425 1 103 . 1 . 1 18 18 ILE H H 1 8.247 0.005 . 1 . . . . A 18 ILE H . 36425 1 104 . 1 . 1 18 18 ILE HA H 1 3.988 0.005 . 1 . . . . A 18 ILE HA . 36425 1 105 . 1 . 1 18 18 ILE HB H 1 1.977 0.005 . 1 . . . . A 18 ILE HB . 36425 1 106 . 1 . 1 18 18 ILE HG12 H 1 1.278 0.005 . 2 . . . . A 18 ILE HG12 . 36425 1 107 . 1 . 1 18 18 ILE HG13 H 1 1.510 0.005 . 2 . . . . A 18 ILE HG13 . 36425 1 108 . 1 . 1 18 18 ILE HG21 H 1 0.987 0.005 . 1 . . . . A 18 ILE HG21 . 36425 1 109 . 1 . 1 18 18 ILE HG22 H 1 0.987 0.005 . 1 . . . . A 18 ILE HG22 . 36425 1 110 . 1 . 1 18 18 ILE HG23 H 1 0.987 0.005 . 1 . . . . A 18 ILE HG23 . 36425 1 111 . 1 . 1 18 18 ILE HD11 H 1 0.904 0.005 . 1 . . . . A 18 ILE HD11 . 36425 1 112 . 1 . 1 18 18 ILE HD12 H 1 0.904 0.005 . 1 . . . . A 18 ILE HD12 . 36425 1 113 . 1 . 1 18 18 ILE HD13 H 1 0.904 0.005 . 1 . . . . A 18 ILE HD13 . 36425 1 stop_ save_