data_36107 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36107 _Entry.Title ; Solution structure of arenicin-3 derivative N2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-07-17 _Entry.Accession_date 2017-08-21 _Entry.Last_release_date 2017-08-21 _Entry.Original_release_date 2017-08-21 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1.1.99 _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_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 X. Liu X. H. . . 36107 2 J. Wang J. H. . . 36107 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ANTIBIOTIC . 36107 'arenicin-3 derivative beta-hairpin antimicrobial action' . 36107 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36107 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 60 36107 '15N chemical shifts' 24 36107 '1H chemical shifts' 146 36107 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 . . 2017-08-29 . original BMRB . 36107 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36105 'Solution structure of arenicin-3 derivative N6' 36107 BMRB 36106 'Solution structure of arenicin-3 derivative N1' 36107 PDB 5Y0J 'BMRB Entry Tracking System' 36107 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36107 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 28611436 _Citation.DOI 10.1038/s41598-017-03664-2 _Citation.Full_citation . _Citation.Title ; Antibacterial and detoxifying activity of NZ17074 analogues with multi-layers of selective antimicrobial actions against Escherichia coli and Salmonella enteritidis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full 'Scientific reports' _Citation.Journal_volume 7 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2045-2322 _Citation.Journal_CSD . _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 3392 _Citation.Page_last 3392 _Citation.Year 2017 _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 N. Yang N. . . . 36107 1 2 X. Liu X. . . . 36107 1 3 D. Teng D. . . . 36107 1 4 Z. Li Z. . . . 36107 1 5 X. Wang X. . . . 36107 1 6 R. Mao R. . . . 36107 1 7 X. Wang X. M. . . 36107 1 8 Y. Hao Y. . . . 36107 1 9 J. Wang J. . . . 36107 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36107 _Assembly.ID 1 _Assembly.Name 'arenicin-3 derivative N2' _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 . . . . . . 36107 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 entity_1 1 CYS 3 3 SG . 1 entity_1 1 CYS 20 20 SG . . . 3 CYS . . . . 20 CYS . 36107 1 2 disulfide single . 1 entity_1 1 CYS 7 7 SG . 1 entity_1 1 CYS 16 16 SG . . . 7 CYS . . . . 16 CYS . 36107 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 1 CYS 3 3 HG . 3 . . 36107 1 2 . 1 1 CYS 7 7 HG . 7 . . 36107 1 3 . 1 1 CYS 16 16 HG . 16 . . 36107 1 4 . 1 1 CYS 20 20 HG . 20 . . 36107 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36107 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name N2 _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 ; AFCWNVCVYRNAVRVCHRRC N ; _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 21 _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 G1A,Y5N,G12A,Y17H _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2575.053 _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 ALA . 36107 1 2 2 PHE . 36107 1 3 3 CYS . 36107 1 4 4 TRP . 36107 1 5 5 ASN . 36107 1 6 6 VAL . 36107 1 7 7 CYS . 36107 1 8 8 VAL . 36107 1 9 9 TYR . 36107 1 10 10 ARG . 36107 1 11 11 ASN . 36107 1 12 12 ALA . 36107 1 13 13 VAL . 36107 1 14 14 ARG . 36107 1 15 15 VAL . 36107 1 16 16 CYS . 36107 1 17 17 HIS . 36107 1 18 18 ARG . 36107 1 19 19 ARG . 36107 1 20 20 CYS . 36107 1 21 21 ASN . 36107 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 . ALA 1 1 36107 1 . PHE 2 2 36107 1 . CYS 3 3 36107 1 . TRP 4 4 36107 1 . ASN 5 5 36107 1 . VAL 6 6 36107 1 . CYS 7 7 36107 1 . VAL 8 8 36107 1 . TYR 9 9 36107 1 . ARG 10 10 36107 1 . ASN 11 11 36107 1 . ALA 12 12 36107 1 . VAL 13 13 36107 1 . ARG 14 14 36107 1 . VAL 15 15 36107 1 . CYS 16 16 36107 1 . HIS 17 17 36107 1 . ARG 18 18 36107 1 . ARG 19 19 36107 1 . CYS 20 20 36107 1 . ASN 21 21 36107 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 36107 _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 . 6344 organism . 'Arenicola marina' 'Arenicola marina' . . Eukaryota Metazoa Arenicola . . . . . . . . . . . . . . 36107 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 36107 _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' . . . . . . . . . . . . . . . . 36107 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36107 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2.0 mM NA- N2, 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 N2 'natural abundance' 1 $assembly 1 $entity_1 . protein 2.0 . . mM . . . . 36107 1 2 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36107 1 3 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36107 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 36107 _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 . mM 36107 1 pH 4 . pH 36107 1 pressure 1 . atm 36107 1 temperature 298 . K 36107 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36107 _Software.ID 1 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 36107 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 36107 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36107 _Software.ID 2 _Software.Type . _Software.Name Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 36107 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 36107 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36107 _Software.ID 3 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 36107 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 36107 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36107 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 36107 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 36107 4 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 36107 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model dd2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 36107 _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 Agilent dd2 . 600 . . . 36107 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 36107 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36107 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36107 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36107 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36107 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 36107 _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 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 36107 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36107 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 36107 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 36107 _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-1H TOCSY' 1 $sample_1 isotropic 36107 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36107 1 3 '2D 1H-15N HSQC' 1 $sample_1 isotropic 36107 1 4 '2D 1H-13C HSQC' 1 $sample_1 isotropic 36107 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 ALA HA H 1 4.232 0.001 . 1 . . 117 . A 1 ALA HA . 36107 1 2 . 1 . 1 1 1 ALA HB1 H 1 1.534 0.001 . 1 . . 161 . A 1 ALA HB1 . 36107 1 3 . 1 . 1 1 1 ALA HB2 H 1 1.534 0.001 . 1 . . 161 . A 1 ALA HB2 . 36107 1 4 . 1 . 1 1 1 ALA HB3 H 1 1.534 0.001 . 1 . . 161 . A 1 ALA HB3 . 36107 1 5 . 1 . 1 1 1 ALA CA C 13 51.933 . . 1 . . 111 . A 1 ALA CA . 36107 1 6 . 1 . 1 1 1 ALA CB C 13 19.731 . . 1 . . 183 . A 1 ALA CB . 36107 1 7 . 1 . 1 2 2 PHE H H 1 8.740 0.002 . 1 . . 26 . A 2 PHE H . 36107 1 8 . 1 . 1 2 2 PHE HA H 1 4.875 . . 1 . . 73 . A 2 PHE HA . 36107 1 9 . 1 . 1 2 2 PHE HB2 H 1 3.186 0.002 . 2 . . 173 . A 2 PHE HB2 . 36107 1 10 . 1 . 1 2 2 PHE HB3 H 1 3.186 0.002 . 2 . . 172 . A 2 PHE HB3 . 36107 1 11 . 1 . 1 2 2 PHE HD1 H 1 7.314 0.002 . 3 . . 195 . A 2 PHE HD1 . 36107 1 12 . 1 . 1 2 2 PHE HD2 H 1 7.314 0.002 . 3 . . 195 . A 2 PHE HD2 . 36107 1 13 . 1 . 1 2 2 PHE HE1 H 1 7.223 0.007 . 3 . . 196 . A 2 PHE HE1 . 36107 1 14 . 1 . 1 2 2 PHE HE2 H 1 7.223 0.007 . 3 . . 196 . A 2 PHE HE2 . 36107 1 15 . 1 . 1 2 2 PHE HZ H 1 7.216 0.0 . 1 . . 206 . A 2 PHE HZ . 36107 1 16 . 1 . 1 2 2 PHE CB C 13 40.686 . . 1 . . 208 . A 2 PHE CB . 36107 1 17 . 1 . 1 2 2 PHE CD1 C 13 132.194 . . 3 . . 204 . A 2 PHE CD1 . 36107 1 18 . 1 . 1 2 2 PHE CD2 C 13 132.194 . . 3 . . 204 . A 2 PHE CD2 . 36107 1 19 . 1 . 1 2 2 PHE CE1 C 13 131.601 . . 3 . . 205 . A 2 PHE CE1 . 36107 1 20 . 1 . 1 2 2 PHE CE2 C 13 131.601 . . 3 . . 205 . A 2 PHE CE2 . 36107 1 21 . 1 . 1 2 2 PHE CZ C 13 129.899 . . 1 . . 207 . A 2 PHE CZ . 36107 1 22 . 1 . 1 2 2 PHE N N 15 122.108 . . 1 . . 27 . A 2 PHE N . 36107 1 23 . 1 . 1 3 3 CYS H H 1 8.015 0.002 . 1 . . 8 . A 3 CYS H . 36107 1 24 . 1 . 1 3 3 CYS HA H 1 5.594 0.004 . 1 . . 64 . A 3 CYS HA . 36107 1 25 . 1 . 1 3 3 CYS HB2 H 1 2.549 0.003 . 2 . . 163 . A 3 CYS HB2 . 36107 1 26 . 1 . 1 3 3 CYS HB3 H 1 2.856 0.006 . 2 . . 162 . A 3 CYS HB3 . 36107 1 27 . 1 . 1 3 3 CYS CA C 13 55.462 . . 1 . . 120 . A 3 CYS CA . 36107 1 28 . 1 . 1 3 3 CYS CB C 13 48.727 0.006 . 1 . . 187 . A 3 CYS CB . 36107 1 29 . 1 . 1 3 3 CYS N N 15 121.318 . . 1 . . 9 . A 3 CYS N . 36107 1 30 . 1 . 1 4 4 TRP H H 1 9.241 0.001 . 1 . . 37 . A 4 TRP H . 36107 1 31 . 1 . 1 4 4 TRP HB2 H 1 3.219 0.001 . 2 . . 100 . A 4 TRP HB2 . 36107 1 32 . 1 . 1 4 4 TRP HB3 H 1 3.222 0.009 . 2 . . 192 . A 4 TRP HB3 . 36107 1 33 . 1 . 1 4 4 TRP HD1 H 1 6.967 0.002 . 1 . . 81 . A 4 TRP HD1 . 36107 1 34 . 1 . 1 4 4 TRP HE1 H 1 10.002 0.002 . 1 . . 30 . A 4 TRP HE1 . 36107 1 35 . 1 . 1 4 4 TRP HE3 H 1 7.115 0.003 . 1 . . 178 . A 4 TRP HE3 . 36107 1 36 . 1 . 1 4 4 TRP HZ2 H 1 7.278 0.002 . 1 . . 101 . A 4 TRP HZ2 . 36107 1 37 . 1 . 1 4 4 TRP HZ3 H 1 6.915 0.004 . 1 . . 177 . A 4 TRP HZ3 . 36107 1 38 . 1 . 1 4 4 TRP HH2 H 1 7.010 0.003 . 1 . . 176 . A 4 TRP HH2 . 36107 1 39 . 1 . 1 4 4 TRP CB C 13 31.886 . . 1 . . 191 . A 4 TRP CB . 36107 1 40 . 1 . 1 4 4 TRP CD1 C 13 127.612 . . 1 . . 203 . A 4 TRP CD1 . 36107 1 41 . 1 . 1 4 4 TRP CE3 C 13 122.973 . . 1 . . 200 . A 4 TRP CE3 . 36107 1 42 . 1 . 1 4 4 TRP CZ2 C 13 113.948 . . 1 . . 197 . A 4 TRP CZ2 . 36107 1 43 . 1 . 1 4 4 TRP CZ3 C 13 121.826 . . 1 . . 199 . A 4 TRP CZ3 . 36107 1 44 . 1 . 1 4 4 TRP CH2 C 13 123.865 . . 1 . . 201 . A 4 TRP CH2 . 36107 1 45 . 1 . 1 4 4 TRP N N 15 122.069 . . 1 . . 38 . A 4 TRP N . 36107 1 46 . 1 . 1 4 4 TRP NE1 N 15 128.961 . . 1 . . 31 . A 4 TRP NE1 . 36107 1 47 . 1 . 1 5 5 ASN H H 1 8.667 0.003 . 1 . . 60 . A 5 ASN H . 36107 1 48 . 1 . 1 5 5 ASN HA H 1 5.175 0.001 . 1 . . 78 . A 5 ASN HA . 36107 1 49 . 1 . 1 5 5 ASN HB2 H 1 2.693 0.004 . 2 . . 166 . A 5 ASN HB2 . 36107 1 50 . 1 . 1 5 5 ASN HB3 H 1 2.442 0.005 . 2 . . 167 . A 5 ASN HB3 . 36107 1 51 . 1 . 1 5 5 ASN HD21 H 1 7.492 0.0 . 1 . . 47 . A 5 ASN HD21 . 36107 1 52 . 1 . 1 5 5 ASN HD22 H 1 6.745 0.001 . 1 . . 14 . A 5 ASN HD22 . 36107 1 53 . 1 . 1 5 5 ASN CA C 13 52.257 . . 1 . . 108 . A 5 ASN CA . 36107 1 54 . 1 . 1 5 5 ASN CB C 13 40.455 0.023 . 1 . . 185 . A 5 ASN CB . 36107 1 55 . 1 . 1 5 5 ASN N N 15 117.902 . . 1 . . 61 . A 5 ASN N . 36107 1 56 . 1 . 1 5 5 ASN ND2 N 15 112.683 0.001 . 1 . . 15 . A 5 ASN ND2 . 36107 1 57 . 1 . 1 6 6 VAL H H 1 8.802 0.004 . 1 . . 6 . A 6 VAL H . 36107 1 58 . 1 . 1 6 6 VAL HA H 1 4.293 0.002 . 1 . . 75 . A 6 VAL HA . 36107 1 59 . 1 . 1 6 6 VAL HB H 1 1.708 0.004 . 1 . . 85 . A 6 VAL HB . 36107 1 60 . 1 . 1 6 6 VAL HG11 H 1 0.907 0.006 . 2 . . 86 . A 6 VAL HG11 . 36107 1 61 . 1 . 1 6 6 VAL HG12 H 1 0.907 0.006 . 2 . . 86 . A 6 VAL HG12 . 36107 1 62 . 1 . 1 6 6 VAL HG13 H 1 0.907 0.006 . 2 . . 86 . A 6 VAL HG13 . 36107 1 63 . 1 . 1 6 6 VAL HG21 H 1 0.908 0.006 . 2 . . 159 . A 6 VAL HG21 . 36107 1 64 . 1 . 1 6 6 VAL HG22 H 1 0.908 0.006 . 2 . . 159 . A 6 VAL HG22 . 36107 1 65 . 1 . 1 6 6 VAL HG23 H 1 0.908 0.006 . 2 . . 159 . A 6 VAL HG23 . 36107 1 66 . 1 . 1 6 6 VAL CA C 13 61.926 . . 1 . . 122 . A 6 VAL CA . 36107 1 67 . 1 . 1 6 6 VAL CB C 13 33.243 0.029 . 1 . . 155 . A 6 VAL CB . 36107 1 68 . 1 . 1 6 6 VAL N N 15 124.605 . . 1 . . 7 . A 6 VAL N . 36107 1 69 . 1 . 1 7 7 CYS H H 1 8.941 0.001 . 1 . . 52 . A 7 CYS H . 36107 1 70 . 1 . 1 7 7 CYS HA H 1 5.621 0.003 . 1 . . 68 . A 7 CYS HA . 36107 1 71 . 1 . 1 7 7 CYS HB2 H 1 2.990 0.001 . 2 . . 103 . A 7 CYS HB2 . 36107 1 72 . 1 . 1 7 7 CYS HB3 H 1 2.382 0.001 . 2 . . 102 . A 7 CYS HB3 . 36107 1 73 . 1 . 1 7 7 CYS CA C 13 55.345 . . 1 . . 121 . A 7 CYS CA . 36107 1 74 . 1 . 1 7 7 CYS CB C 13 48.020 0.011 . 1 . . 189 . A 7 CYS CB . 36107 1 75 . 1 . 1 7 7 CYS N N 15 125.845 . . 1 . . 53 . A 7 CYS N . 36107 1 76 . 1 . 1 8 8 VAL H H 1 8.791 0.002 . 1 . . 48 . A 8 VAL H . 36107 1 77 . 1 . 1 8 8 VAL HA H 1 4.542 0.001 . 1 . . 76 . A 8 VAL HA . 36107 1 78 . 1 . 1 8 8 VAL HB H 1 2.170 0.002 . 1 . . 82 . A 8 VAL HB . 36107 1 79 . 1 . 1 8 8 VAL HG11 H 1 0.824 0.004 . 2 . . 91 . A 8 VAL HG11 . 36107 1 80 . 1 . 1 8 8 VAL HG12 H 1 0.824 0.004 . 2 . . 91 . A 8 VAL HG12 . 36107 1 81 . 1 . 1 8 8 VAL HG13 H 1 0.824 0.004 . 2 . . 91 . A 8 VAL HG13 . 36107 1 82 . 1 . 1 8 8 VAL HG21 H 1 0.914 0.005 . 2 . . 92 . A 8 VAL HG21 . 36107 1 83 . 1 . 1 8 8 VAL HG22 H 1 0.914 0.005 . 2 . . 92 . A 8 VAL HG22 . 36107 1 84 . 1 . 1 8 8 VAL HG23 H 1 0.914 0.005 . 2 . . 92 . A 8 VAL HG23 . 36107 1 85 . 1 . 1 8 8 VAL CA C 13 59.610 . . 1 . . 110 . A 8 VAL CA . 36107 1 86 . 1 . 1 8 8 VAL CB C 13 35.612 0.019 . 1 . . 157 . A 8 VAL CB . 36107 1 87 . 1 . 1 8 8 VAL N N 15 119.227 . . 1 . . 49 . A 8 VAL N . 36107 1 88 . 1 . 1 9 9 TYR H H 1 8.691 0.004 . 1 . . 45 . A 9 TYR H . 36107 1 89 . 1 . 1 9 9 TYR HA H 1 5.085 0.005 . 1 . . 72 . A 9 TYR HA . 36107 1 90 . 1 . 1 9 9 TYR HB2 H 1 2.787 0.004 . 2 . . 175 . A 9 TYR HB2 . 36107 1 91 . 1 . 1 9 9 TYR HB3 H 1 2.740 0.016 . 2 . . 174 . A 9 TYR HB3 . 36107 1 92 . 1 . 1 9 9 TYR HD1 H 1 6.870 0.003 . 3 . . 193 . A 9 TYR HD1 . 36107 1 93 . 1 . 1 9 9 TYR HD2 H 1 6.870 0.003 . 3 . . 193 . A 9 TYR HD2 . 36107 1 94 . 1 . 1 9 9 TYR HE1 H 1 6.733 0.002 . 3 . . 194 . A 9 TYR HE1 . 36107 1 95 . 1 . 1 9 9 TYR HE2 H 1 6.733 0.002 . 3 . . 194 . A 9 TYR HE2 . 36107 1 96 . 1 . 1 9 9 TYR CA C 13 57.879 . . 1 . . 119 . A 9 TYR CA . 36107 1 97 . 1 . 1 9 9 TYR CD1 C 13 132.785 . . 3 . . 202 . A 9 TYR CD1 . 36107 1 98 . 1 . 1 9 9 TYR CD2 C 13 132.785 . . 3 . . 202 . A 9 TYR CD2 . 36107 1 99 . 1 . 1 9 9 TYR CE1 C 13 118.026 . . 3 . . 198 . A 9 TYR CE1 . 36107 1 100 . 1 . 1 9 9 TYR CE2 C 13 118.026 . . 3 . . 198 . A 9 TYR CE2 . 36107 1 101 . 1 . 1 9 9 TYR N N 15 121.223 . . 1 . . 46 . A 9 TYR N . 36107 1 102 . 1 . 1 10 10 ARG H H 1 8.947 0.002 . 1 . . 33 . A 10 ARG H . 36107 1 103 . 1 . 1 10 10 ARG HA H 1 4.529 0.001 . 1 . . 67 . A 10 ARG HA . 36107 1 104 . 1 . 1 10 10 ARG HB2 H 1 1.737 0.004 . 2 . . 141 . A 10 ARG HB2 . 36107 1 105 . 1 . 1 10 10 ARG HB3 H 1 1.623 0.011 . 2 . . 143 . A 10 ARG HB3 . 36107 1 106 . 1 . 1 10 10 ARG HG2 H 1 1.607 0.009 . 2 . . 147 . A 10 ARG HG2 . 36107 1 107 . 1 . 1 10 10 ARG HG3 H 1 1.474 0.003 . 2 . . 145 . A 10 ARG HG3 . 36107 1 108 . 1 . 1 10 10 ARG HD2 H 1 3.183 0.007 . 2 . . 144 . A 10 ARG HD2 . 36107 1 109 . 1 . 1 10 10 ARG HD3 H 1 3.183 0.006 . 2 . . 95 . A 10 ARG HD3 . 36107 1 110 . 1 . 1 10 10 ARG HE H 1 7.201 0.004 . 1 . . 99 . A 10 ARG HE . 36107 1 111 . 1 . 1 10 10 ARG CA C 13 54.970 . . 1 . . 109 . A 10 ARG CA . 36107 1 112 . 1 . 1 10 10 ARG CB C 13 31.951 0.003 . 1 . . 142 . A 10 ARG CB . 36107 1 113 . 1 . 1 10 10 ARG CG C 13 26.996 0.015 . 1 . . 146 . A 10 ARG CG . 36107 1 114 . 1 . 1 10 10 ARG CD C 13 43.395 . . 1 . . 123 . A 10 ARG CD . 36107 1 115 . 1 . 1 10 10 ARG N N 15 124.686 . . 1 . . 34 . A 10 ARG N . 36107 1 116 . 1 . 1 11 11 ASN H H 1 9.514 0.001 . 1 . . 58 . A 11 ASN H . 36107 1 117 . 1 . 1 11 11 ASN HA H 1 4.273 0.003 . 1 . . 62 . A 11 ASN HA . 36107 1 118 . 1 . 1 11 11 ASN HB2 H 1 2.832 0.006 . 2 . . 165 . A 11 ASN HB2 . 36107 1 119 . 1 . 1 11 11 ASN HB3 H 1 3.006 0.009 . 2 . . 164 . A 11 ASN HB3 . 36107 1 120 . 1 . 1 11 11 ASN HD21 H 1 7.602 0.002 . 1 . . 20 . A 11 ASN HD21 . 36107 1 121 . 1 . 1 11 11 ASN HD22 H 1 6.915 0.005 . 1 . . 51 . A 11 ASN HD22 . 36107 1 122 . 1 . 1 11 11 ASN CA C 13 55.106 . . 1 . . 116 . A 11 ASN CA . 36107 1 123 . 1 . 1 11 11 ASN CB C 13 37.336 0.007 . 1 . . 184 . A 11 ASN CB . 36107 1 124 . 1 . 1 11 11 ASN N N 15 126.096 . . 1 . . 59 . A 11 ASN N . 36107 1 125 . 1 . 1 11 11 ASN ND2 N 15 112.941 0.0 . 1 . . 21 . A 11 ASN ND2 . 36107 1 126 . 1 . 1 12 12 ALA H H 1 8.509 0.001 . 1 . . 10 . A 12 ALA H . 36107 1 127 . 1 . 1 12 12 ALA HA H 1 3.963 0.001 . 1 . . 71 . A 12 ALA HA . 36107 1 128 . 1 . 1 12 12 ALA HB1 H 1 1.534 0.001 . 1 . . 160 . A 12 ALA HB1 . 36107 1 129 . 1 . 1 12 12 ALA HB2 H 1 1.534 0.001 . 1 . . 160 . A 12 ALA HB2 . 36107 1 130 . 1 . 1 12 12 ALA HB3 H 1 1.534 0.001 . 1 . . 160 . A 12 ALA HB3 . 36107 1 131 . 1 . 1 12 12 ALA CA C 13 53.721 . . 1 . . 113 . A 12 ALA CA . 36107 1 132 . 1 . 1 12 12 ALA CB C 13 17.906 . . 1 . . 182 . A 12 ALA CB . 36107 1 133 . 1 . 1 12 12 ALA N N 15 114.363 . . 1 . . 11 . A 12 ALA N . 36107 1 134 . 1 . 1 13 13 VAL H H 1 7.778 0.002 . 1 . . 18 . A 13 VAL H . 36107 1 135 . 1 . 1 13 13 VAL HA H 1 4.278 0.006 . 1 . . 63 . A 13 VAL HA . 36107 1 136 . 1 . 1 13 13 VAL HB H 1 2.099 0.002 . 1 . . 84 . A 13 VAL HB . 36107 1 137 . 1 . 1 13 13 VAL HG11 H 1 0.905 0.005 . 2 . . 89 . A 13 VAL HG11 . 36107 1 138 . 1 . 1 13 13 VAL HG12 H 1 0.905 0.005 . 2 . . 89 . A 13 VAL HG12 . 36107 1 139 . 1 . 1 13 13 VAL HG13 H 1 0.905 0.005 . 2 . . 89 . A 13 VAL HG13 . 36107 1 140 . 1 . 1 13 13 VAL HG21 H 1 0.958 0.002 . 2 . . 90 . A 13 VAL HG21 . 36107 1 141 . 1 . 1 13 13 VAL HG22 H 1 0.958 0.002 . 2 . . 90 . A 13 VAL HG22 . 36107 1 142 . 1 . 1 13 13 VAL HG23 H 1 0.958 0.002 . 2 . . 90 . A 13 VAL HG23 . 36107 1 143 . 1 . 1 13 13 VAL CA C 13 61.717 . . 1 . . 118 . A 13 VAL CA . 36107 1 144 . 1 . 1 13 13 VAL CB C 13 34.328 0.007 . 1 . . 158 . A 13 VAL CB . 36107 1 145 . 1 . 1 13 13 VAL N N 15 120.156 . . 1 . . 19 . A 13 VAL N . 36107 1 146 . 1 . 1 14 14 ARG H H 1 8.589 0.001 . 1 . . 39 . A 14 ARG H . 36107 1 147 . 1 . 1 14 14 ARG HA H 1 4.095 0.002 . 1 . . 70 . A 14 ARG HA . 36107 1 148 . 1 . 1 14 14 ARG HB2 H 1 1.663 0.003 . 2 . . 127 . A 14 ARG HB2 . 36107 1 149 . 1 . 1 14 14 ARG HB3 H 1 1.292 0.004 . 2 . . 129 . A 14 ARG HB3 . 36107 1 150 . 1 . 1 14 14 ARG HG2 H 1 1.202 0.004 . 2 . . 132 . A 14 ARG HG2 . 36107 1 151 . 1 . 1 14 14 ARG HG3 H 1 0.883 0.006 . 2 . . 130 . A 14 ARG HG3 . 36107 1 152 . 1 . 1 14 14 ARG HD2 H 1 3.017 0.003 . 2 . . 133 . A 14 ARG HD2 . 36107 1 153 . 1 . 1 14 14 ARG HD3 H 1 3.017 0.003 . 2 . . 94 . A 14 ARG HD3 . 36107 1 154 . 1 . 1 14 14 ARG HE H 1 7.051 0.001 . 1 . . 93 . A 14 ARG HE . 36107 1 155 . 1 . 1 14 14 ARG CA C 13 55.923 . . 1 . . 114 . A 14 ARG CA . 36107 1 156 . 1 . 1 14 14 ARG CB C 13 30.944 0.013 . 1 . . 128 . A 14 ARG CB . 36107 1 157 . 1 . 1 14 14 ARG CG C 13 28.071 0.001 . 1 . . 131 . A 14 ARG CG . 36107 1 158 . 1 . 1 14 14 ARG CD C 13 43.669 . . 1 . . 126 . A 14 ARG CD . 36107 1 159 . 1 . 1 14 14 ARG N N 15 127.680 . . 1 . . 40 . A 14 ARG N . 36107 1 160 . 1 . 1 15 15 VAL H H 1 9.077 0.002 . 1 . . 54 . A 15 VAL H . 36107 1 161 . 1 . 1 15 15 VAL HA H 1 4.232 0.001 . 1 . . 66 . A 15 VAL HA . 36107 1 162 . 1 . 1 15 15 VAL HB H 1 1.911 0.003 . 1 . . 83 . A 15 VAL HB . 36107 1 163 . 1 . 1 15 15 VAL HG11 H 1 0.820 0.003 . 2 . . 88 . A 15 VAL HG11 . 36107 1 164 . 1 . 1 15 15 VAL HG12 H 1 0.820 0.003 . 2 . . 88 . A 15 VAL HG12 . 36107 1 165 . 1 . 1 15 15 VAL HG13 H 1 0.820 0.003 . 2 . . 88 . A 15 VAL HG13 . 36107 1 166 . 1 . 1 15 15 VAL HG21 H 1 0.873 0.009 . 2 . . 87 . A 15 VAL HG21 . 36107 1 167 . 1 . 1 15 15 VAL HG22 H 1 0.873 0.009 . 2 . . 87 . A 15 VAL HG22 . 36107 1 168 . 1 . 1 15 15 VAL HG23 H 1 0.873 0.009 . 2 . . 87 . A 15 VAL HG23 . 36107 1 169 . 1 . 1 15 15 VAL CA C 13 61.758 . . 1 . . 112 . A 15 VAL CA . 36107 1 170 . 1 . 1 15 15 VAL CB C 13 33.944 0.021 . 1 . . 156 . A 15 VAL CB . 36107 1 171 . 1 . 1 15 15 VAL N N 15 129.063 . . 1 . . 55 . A 15 VAL N . 36107 1 172 . 1 . 1 16 16 CYS H H 1 8.893 0.004 . 1 . . 41 . A 16 CYS H . 36107 1 173 . 1 . 1 16 16 CYS HA H 1 5.684 0.005 . 1 . . 69 . A 16 CYS HA . 36107 1 174 . 1 . 1 16 16 CYS HB2 H 1 2.928 0.007 . 2 . . 170 . A 16 CYS HB2 . 36107 1 175 . 1 . 1 16 16 CYS HB3 H 1 2.641 0.001 . 2 . . 171 . A 16 CYS HB3 . 36107 1 176 . 1 . 1 16 16 CYS CA C 13 55.150 . . 1 . . 106 . A 16 CYS CA . 36107 1 177 . 1 . 1 16 16 CYS CB C 13 48.399 0.0 . 1 . . 188 . A 16 CYS CB . 36107 1 178 . 1 . 1 16 16 CYS N N 15 125.746 . . 1 . . 42 . A 16 CYS N . 36107 1 179 . 1 . 1 17 17 HIS H H 1 8.864 0.001 . 1 . . 16 . A 17 HIS H . 36107 1 180 . 1 . 1 17 17 HIS HB2 H 1 3.158 0.008 . 2 . . 180 . A 17 HIS HB2 . 36107 1 181 . 1 . 1 17 17 HIS HB3 H 1 3.078 0.006 . 2 . . 179 . A 17 HIS HB3 . 36107 1 182 . 1 . 1 17 17 HIS HD2 H 1 7.164 0.003 . 1 . . 239 . A 17 HIS HD2 . 36107 1 183 . 1 . 1 17 17 HIS HE1 H 1 8.520 0.002 . 1 . . 238 . A 17 HIS HE1 . 36107 1 184 . 1 . 1 17 17 HIS CB C 13 31.595 0.002 . 1 . . 181 . A 17 HIS CB . 36107 1 185 . 1 . 1 17 17 HIS CD2 C 13 120.144 . . 1 . . 240 . A 17 HIS CD2 . 36107 1 186 . 1 . 1 17 17 HIS CE1 C 13 136.309 . . 1 . . 241 . A 17 HIS CE1 . 36107 1 187 . 1 . 1 17 17 HIS N N 15 118.107 . . 1 . . 17 . A 17 HIS N . 36107 1 188 . 1 . 1 18 18 ARG H H 1 8.661 0.001 . 1 . . 35 . A 18 ARG H . 36107 1 189 . 1 . 1 18 18 ARG HA H 1 4.734 . . 1 . . 80 . A 18 ARG HA . 36107 1 190 . 1 . 1 18 18 ARG HB2 H 1 1.606 0.003 . 2 . . 152 . A 18 ARG HB2 . 36107 1 191 . 1 . 1 18 18 ARG HB3 H 1 1.606 0.003 . 2 . . 153 . A 18 ARG HB3 . 36107 1 192 . 1 . 1 18 18 ARG HG2 H 1 1.384 0.002 . 2 . . 150 . A 18 ARG HG2 . 36107 1 193 . 1 . 1 18 18 ARG HG3 H 1 1.384 0.002 . 2 . . 148 . A 18 ARG HG3 . 36107 1 194 . 1 . 1 18 18 ARG HD2 H 1 3.035 0.004 . 2 . . 154 . A 18 ARG HD2 . 36107 1 195 . 1 . 1 18 18 ARG HD3 H 1 3.034 0.004 . 2 . . 96 . A 18 ARG HD3 . 36107 1 196 . 1 . 1 18 18 ARG HE H 1 7.121 0.001 . 1 . . 97 . A 18 ARG HE . 36107 1 197 . 1 . 1 18 18 ARG CB C 13 31.752 . . 1 . . 151 . A 18 ARG CB . 36107 1 198 . 1 . 1 18 18 ARG CG C 13 27.451 . . 1 . . 149 . A 18 ARG CG . 36107 1 199 . 1 . 1 18 18 ARG CD C 13 43.672 . . 1 . . 125 . A 18 ARG CD . 36107 1 200 . 1 . 1 18 18 ARG N N 15 124.296 . . 1 . . 36 . A 18 ARG N . 36107 1 201 . 1 . 1 19 19 ARG H H 1 8.773 0.001 . 1 . . 24 . A 19 ARG H . 36107 1 202 . 1 . 1 19 19 ARG HA H 1 4.327 0.006 . 1 . . 77 . A 19 ARG HA . 36107 1 203 . 1 . 1 19 19 ARG HB2 H 1 0.914 0.008 . 2 . . 136 . A 19 ARG HB2 . 36107 1 204 . 1 . 1 19 19 ARG HB3 H 1 0.793 0.004 . 2 . . 134 . A 19 ARG HB3 . 36107 1 205 . 1 . 1 19 19 ARG HG2 H 1 1.279 0.003 . 2 . . 137 . A 19 ARG HG2 . 36107 1 206 . 1 . 1 19 19 ARG HG3 H 1 1.156 0.004 . 2 . . 139 . A 19 ARG HG3 . 36107 1 207 . 1 . 1 19 19 ARG HD2 H 1 3.093 0.003 . 2 . . 140 . A 19 ARG HD2 . 36107 1 208 . 1 . 1 19 19 ARG HD3 H 1 3.093 0.003 . 2 . . 79 . A 19 ARG HD3 . 36107 1 209 . 1 . 1 19 19 ARG HE H 1 7.156 0.005 . 1 . . 98 . A 19 ARG HE . 36107 1 210 . 1 . 1 19 19 ARG CA C 13 54.473 . . 1 . . 115 . A 19 ARG CA . 36107 1 211 . 1 . 1 19 19 ARG CB C 13 32.894 0.004 . 1 . . 135 . A 19 ARG CB . 36107 1 212 . 1 . 1 19 19 ARG CG C 13 26.780 0.01 . 1 . . 138 . A 19 ARG CG . 36107 1 213 . 1 . 1 19 19 ARG CD C 13 43.303 . . 1 . . 124 . A 19 ARG CD . 36107 1 214 . 1 . 1 19 19 ARG N N 15 127.871 . . 1 . . 25 . A 19 ARG N . 36107 1 215 . 1 . 1 20 20 CYS H H 1 8.181 0.001 . 1 . . 43 . A 20 CYS H . 36107 1 216 . 1 . 1 20 20 CYS HA H 1 5.349 0.003 . 1 . . 65 . A 20 CYS HA . 36107 1 217 . 1 . 1 20 20 CYS HB2 H 1 2.843 0.004 . 2 . . 104 . A 20 CYS HB2 . 36107 1 218 . 1 . 1 20 20 CYS HB3 H 1 2.905 0.005 . 2 . . 105 . A 20 CYS HB3 . 36107 1 219 . 1 . 1 20 20 CYS CA C 13 55.127 . . 1 . . 107 . A 20 CYS CA . 36107 1 220 . 1 . 1 20 20 CYS CB C 13 48.574 0.004 . 1 . . 190 . A 20 CYS CB . 36107 1 221 . 1 . 1 20 20 CYS N N 15 117.884 . . 1 . . 44 . A 20 CYS N . 36107 1 222 . 1 . 1 21 21 ASN H H 1 8.834 0.001 . 1 . . 56 . A 21 ASN H . 36107 1 223 . 1 . 1 21 21 ASN HA H 1 4.871 . . 1 . . 74 . A 21 ASN HA . 36107 1 224 . 1 . 1 21 21 ASN HB2 H 1 3.025 0.005 . 2 . . 169 . A 21 ASN HB2 . 36107 1 225 . 1 . 1 21 21 ASN HB3 H 1 3.241 0.006 . 2 . . 168 . A 21 ASN HB3 . 36107 1 226 . 1 . 1 21 21 ASN HD21 H 1 7.737 0.001 . 1 . . 28 . A 21 ASN HD21 . 36107 1 227 . 1 . 1 21 21 ASN HD22 H 1 6.879 0.004 . 1 . . 32 . A 21 ASN HD22 . 36107 1 228 . 1 . 1 21 21 ASN CB C 13 39.406 0.021 . 1 . . 186 . A 21 ASN CB . 36107 1 229 . 1 . 1 21 21 ASN N N 15 122.591 . . 1 . . 57 . A 21 ASN N . 36107 1 230 . 1 . 1 21 21 ASN ND2 N 15 110.836 0.001 . 1 . . 29 . A 21 ASN ND2 . 36107 1 stop_ save_