data_30475 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30475 _Entry.Title ; Solution structure of ZmD32 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-06-05 _Entry.Accession_date 2018-06-05 _Entry.Last_release_date 2018-07-27 _Entry.Original_release_date 2018-07-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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' 30475 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 P. Harvey P. J. . . 30475 2 D. Craik D. J. . . 30475 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIFUNGAL PROTEIN' . 30475 'antimicrobial peptide' . 30475 'plant defensin' . 30475 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30475 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 99 30475 '15N chemical shifts' 37 30475 '1H chemical shifts' 279 30475 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 . . 2019-05-21 2018-06-05 update BMRB 'update entry citation' 30475 1 . . 2019-05-07 2018-06-05 original author 'original release' 30475 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6DMZ . 30475 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30475 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.3389/fmicb.2019.00795 _Citation.PubMed_ID 31031739 _Citation.Full_citation . _Citation.Title ; Salt-Tolerant Antifungal and Antibacterial Activities of the Corn Defensin ZmD32. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Front. Microbiol.' _Citation.Journal_name_full 'Frontiers in microbiology' _Citation.Journal_volume 10 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1664-302X _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 795 _Citation.Page_last 795 _Citation.Year 2019 _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 Bomai Kerenga B. K. . . 30475 1 2 James McKenna J. A. . . 30475 1 3 Peta Harvey P. J. . . 30475 1 4 Pedro Quimbar P. . . . 30475 1 5 Donovan Garcia-Ceron D. . . . 30475 1 6 Fung Lay F. T. . . 30475 1 7 'Thanh Kha' Phan T. K. . . 30475 1 8 Prem Veneer P. K. . . 30475 1 9 Shaily Vasa S. . . . 30475 1 10 Kathy Parisi K. . . . 30475 1 11 Thomas Shafee . . . . 30475 1 12 Nicole 'van der Weerden' N. L. . . 30475 1 13 Mark Hulett M. D. . . 30475 1 14 David Craik D. J. . . 30475 1 15 Marilyn Anderson M. A. . . 30475 1 16 Mark Bleackley M. R. . . 30475 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30475 _Assembly.ID 1 _Assembly.Name 'Flower-specific gamma-thionin' _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 . . . . . . 30475 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 3 3 SG . 1 . 1 CYS 47 47 SG . . . . . . . . . . . . 30475 1 2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 34 34 SG . . . . . . . . . . . . 30475 1 3 disulfide single . 1 . 1 CYS 20 20 SG . 1 . 1 CYS 41 41 SG . . . . . . . . . . . . 30475 1 4 disulfide single . 1 . 1 CYS 24 24 SG . 1 . 1 CYS 43 43 SG . . . . . . . . . . . . 30475 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30475 _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 ; RTCQSQSHRFRGPCLRRSNC ANVCRTEGFPGGRCRGFRRR CFCTTHC ; _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 47 _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 'Knot1 domain residues 18-64' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5479.359 _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 . ARG . 30475 1 2 . THR . 30475 1 3 . CYS . 30475 1 4 . GLN . 30475 1 5 . SER . 30475 1 6 . GLN . 30475 1 7 . SER . 30475 1 8 . HIS . 30475 1 9 . ARG . 30475 1 10 . PHE . 30475 1 11 . ARG . 30475 1 12 . GLY . 30475 1 13 . PRO . 30475 1 14 . CYS . 30475 1 15 . LEU . 30475 1 16 . ARG . 30475 1 17 . ARG . 30475 1 18 . SER . 30475 1 19 . ASN . 30475 1 20 . CYS . 30475 1 21 . ALA . 30475 1 22 . ASN . 30475 1 23 . VAL . 30475 1 24 . CYS . 30475 1 25 . ARG . 30475 1 26 . THR . 30475 1 27 . GLU . 30475 1 28 . GLY . 30475 1 29 . PHE . 30475 1 30 . PRO . 30475 1 31 . GLY . 30475 1 32 . GLY . 30475 1 33 . ARG . 30475 1 34 . CYS . 30475 1 35 . ARG . 30475 1 36 . GLY . 30475 1 37 . PHE . 30475 1 38 . ARG . 30475 1 39 . ARG . 30475 1 40 . ARG . 30475 1 41 . CYS . 30475 1 42 . PHE . 30475 1 43 . CYS . 30475 1 44 . THR . 30475 1 45 . THR . 30475 1 46 . HIS . 30475 1 47 . CYS . 30475 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 . ARG 1 1 30475 1 . THR 2 2 30475 1 . CYS 3 3 30475 1 . GLN 4 4 30475 1 . SER 5 5 30475 1 . GLN 6 6 30475 1 . SER 7 7 30475 1 . HIS 8 8 30475 1 . ARG 9 9 30475 1 . PHE 10 10 30475 1 . ARG 11 11 30475 1 . GLY 12 12 30475 1 . PRO 13 13 30475 1 . CYS 14 14 30475 1 . LEU 15 15 30475 1 . ARG 16 16 30475 1 . ARG 17 17 30475 1 . SER 18 18 30475 1 . ASN 19 19 30475 1 . CYS 20 20 30475 1 . ALA 21 21 30475 1 . ASN 22 22 30475 1 . VAL 23 23 30475 1 . CYS 24 24 30475 1 . ARG 25 25 30475 1 . THR 26 26 30475 1 . GLU 27 27 30475 1 . GLY 28 28 30475 1 . PHE 29 29 30475 1 . PRO 30 30 30475 1 . GLY 31 31 30475 1 . GLY 32 32 30475 1 . ARG 33 33 30475 1 . CYS 34 34 30475 1 . ARG 35 35 30475 1 . GLY 36 36 30475 1 . PHE 37 37 30475 1 . ARG 38 38 30475 1 . ARG 39 39 30475 1 . ARG 40 40 30475 1 . CYS 41 41 30475 1 . PHE 42 42 30475 1 . CYS 43 43 30475 1 . THR 44 44 30475 1 . THR 45 45 30475 1 . HIS 46 46 30475 1 . CYS 47 47 30475 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 30475 _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 . 4577 organism . 'Zea mays' Maize . . Eukaryota Metazoa Zea mays . . . . . . . . . . . . . 30475 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 30475 _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' 'Komagataella pastoris' . . 4922 Komagataella pastoris . . . . . . . . . . 30475 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30475 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM peptide, 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 peptide 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 30475 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30475 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM peptide, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 peptide 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 30475 2 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 30475 _Sample_condition_list.ID 1 _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 pH 3.5 . pH 30475 1 pressure 1 . atm 30475 1 temperature 298 0.1 K 30475 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30475 _Software.ID 1 _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 A. T. et.al.' . . 30475 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30475 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30475 _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' . . 30475 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30475 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30475 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30475 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30475 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30475 _Software.ID 4 _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' . . 30475 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30475 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 30475 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _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 30475 _NMR_spectrometer_list.ID 1 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 AvanceIII . 600 . . . 30475 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 30475 _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 . . . . . . . . . . . . . . . . 30475 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30475 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30475 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30475 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30475 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30475 1 7 '2D 1H-1H ECOSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30475 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 30475 _Chem_shift_reference.ID 1 _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 carbons' . . . . ppm 0.0 internal indirect 0.251449530 . . . . . 30475 1 H 1 DSS 'methyl carbons' . . . . ppm 0.0 internal direct 1.0 . . . . . 30475 1 N 15 DSS 'methyl carbons' . . . . ppm 0.0 internal indirect 0.101329118 . . . . . 30475 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 30475 _Assigned_chem_shift_list.ID 1 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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' . . . 30475 1 2 '2D 1H-1H NOESY' . . . 30475 1 3 '2D 1H-15N HSQC' . . . 30475 1 4 '2D 1H-1H TOCSY' . . . 30475 1 5 '2D 1H-13C HSQC' . . . 30475 1 6 '2D 1H-1H NOESY' . . . 30475 1 7 '2D 1H-1H ECOSY' . . . 30475 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ARG HA H 1 4.134 0.003 . 1 . . . . A 1 ARG HA . 30475 1 2 . 1 1 1 1 ARG HB2 H 1 1.959 0.000 . 2 . . . . A 1 ARG HB2 . 30475 1 3 . 1 1 1 1 ARG HB3 H 1 1.959 0.000 . 2 . . . . A 1 ARG HB3 . 30475 1 4 . 1 1 1 1 ARG HG2 H 1 1.710 0.000 . 2 . . . . A 1 ARG HG2 . 30475 1 5 . 1 1 1 1 ARG HG3 H 1 1.710 0.000 . 2 . . . . A 1 ARG HG3 . 30475 1 6 . 1 1 1 1 ARG HD2 H 1 3.259 0.000 . 2 . . . . A 1 ARG HD2 . 30475 1 7 . 1 1 1 1 ARG HD3 H 1 3.259 0.000 . 2 . . . . A 1 ARG HD3 . 30475 1 8 . 1 1 1 1 ARG CA C 13 51.628 0.000 . 1 . . . . A 1 ARG CA . 30475 1 9 . 1 1 2 2 THR H H 1 8.444 0.002 . 1 . . . . A 2 THR H . 30475 1 10 . 1 1 2 2 THR HA H 1 4.719 0.006 . 1 . . . . A 2 THR HA . 30475 1 11 . 1 1 2 2 THR HB H 1 4.148 0.005 . 1 . . . . A 2 THR HB . 30475 1 12 . 1 1 2 2 THR HG21 H 1 1.156 0.003 . 1 . . . . A 2 THR HG21 . 30475 1 13 . 1 1 2 2 THR HG22 H 1 1.156 0.003 . 1 . . . . A 2 THR HG22 . 30475 1 14 . 1 1 2 2 THR HG23 H 1 1.156 0.003 . 1 . . . . A 2 THR HG23 . 30475 1 15 . 1 1 2 2 THR CA C 13 61.478 0.000 . 1 . . . . A 2 THR CA . 30475 1 16 . 1 1 2 2 THR CB C 13 70.661 0.000 . 1 . . . . A 2 THR CB . 30475 1 17 . 1 1 2 2 THR CG2 C 13 21.574 0.000 . 1 . . . . A 2 THR CG2 . 30475 1 18 . 1 1 2 2 THR N N 15 116.863 0.000 . 1 . . . . A 2 THR N . 30475 1 19 . 1 1 3 3 CYS H H 1 8.719 0.004 . 1 . . . . A 3 CYS H . 30475 1 20 . 1 1 3 3 CYS HA H 1 4.891 0.010 . 1 . . . . A 3 CYS HA . 30475 1 21 . 1 1 3 3 CYS HB2 H 1 2.693 0.004 . 2 . . . . A 3 CYS HB2 . 30475 1 22 . 1 1 3 3 CYS HB3 H 1 3.190 0.006 . 2 . . . . A 3 CYS HB3 . 30475 1 23 . 1 1 3 3 CYS CA C 13 57.978 0.000 . 1 . . . . A 3 CYS CA . 30475 1 24 . 1 1 3 3 CYS CB C 13 43.232 0.007 . 1 . . . . A 3 CYS CB . 30475 1 25 . 1 1 3 3 CYS N N 15 123.630 0.000 . 1 . . . . A 3 CYS N . 30475 1 26 . 1 1 4 4 GLN H H 1 8.341 0.001 . 1 . . . . A 4 GLN H . 30475 1 27 . 1 1 4 4 GLN HA H 1 5.445 0.005 . 1 . . . . A 4 GLN HA . 30475 1 28 . 1 1 4 4 GLN HB2 H 1 1.780 0.005 . 2 . . . . A 4 GLN HB2 . 30475 1 29 . 1 1 4 4 GLN HB3 H 1 1.980 0.003 . 2 . . . . A 4 GLN HB3 . 30475 1 30 . 1 1 4 4 GLN HG2 H 1 2.068 0.004 . 2 . . . . A 4 GLN HG2 . 30475 1 31 . 1 1 4 4 GLN HG3 H 1 2.180 0.004 . 2 . . . . A 4 GLN HG3 . 30475 1 32 . 1 1 4 4 GLN HE21 H 1 7.213 0.005 . 2 . . . . A 4 GLN HE21 . 30475 1 33 . 1 1 4 4 GLN HE22 H 1 6.193 0.012 . 2 . . . . A 4 GLN HE22 . 30475 1 34 . 1 1 4 4 GLN CA C 13 54.227 0.000 . 1 . . . . A 4 GLN CA . 30475 1 35 . 1 1 4 4 GLN CB C 13 32.326 0.000 . 1 . . . . A 4 GLN CB . 30475 1 36 . 1 1 4 4 GLN CG C 13 32.855 0.033 . 1 . . . . A 4 GLN CG . 30475 1 37 . 1 1 4 4 GLN N N 15 117.946 0.000 . 1 . . . . A 4 GLN N . 30475 1 38 . 1 1 4 4 GLN NE2 N 15 110.003 0.081 . 1 . . . . A 4 GLN NE2 . 30475 1 39 . 1 1 5 5 SER H H 1 8.736 0.002 . 1 . . . . A 5 SER H . 30475 1 40 . 1 1 5 5 SER HA H 1 4.651 0.005 . 1 . . . . A 5 SER HA . 30475 1 41 . 1 1 5 5 SER HB2 H 1 3.462 0.002 . 2 . . . . A 5 SER HB2 . 30475 1 42 . 1 1 5 5 SER HB3 H 1 3.462 0.002 . 2 . . . . A 5 SER HB3 . 30475 1 43 . 1 1 5 5 SER CA C 13 56.824 0.000 . 1 . . . . A 5 SER CA . 30475 1 44 . 1 1 5 5 SER CB C 13 65.226 0.000 . 1 . . . . A 5 SER CB . 30475 1 45 . 1 1 5 5 SER N N 15 115.749 0.000 . 1 . . . . A 5 SER N . 30475 1 46 . 1 1 6 6 GLN H H 1 9.037 0.001 . 1 . . . . A 6 GLN H . 30475 1 47 . 1 1 6 6 GLN HA H 1 3.322 0.001 . 1 . . . . A 6 GLN HA . 30475 1 48 . 1 1 6 6 GLN HB2 H 1 1.581 0.004 . 2 . . . . A 6 GLN HB2 . 30475 1 49 . 1 1 6 6 GLN HB3 H 1 1.582 0.004 . 2 . . . . A 6 GLN HB3 . 30475 1 50 . 1 1 6 6 GLN HG2 H 1 2.231 0.002 . 2 . . . . A 6 GLN HG2 . 30475 1 51 . 1 1 6 6 GLN HG3 H 1 2.231 0.002 . 2 . . . . A 6 GLN HG3 . 30475 1 52 . 1 1 6 6 GLN HE21 H 1 7.342 0.006 . 2 . . . . A 6 GLN HE21 . 30475 1 53 . 1 1 6 6 GLN HE22 H 1 6.799 0.006 . 2 . . . . A 6 GLN HE22 . 30475 1 54 . 1 1 6 6 GLN CA C 13 57.273 0.000 . 1 . . . . A 6 GLN CA . 30475 1 55 . 1 1 6 6 GLN CB C 13 27.932 0.000 . 1 . . . . A 6 GLN CB . 30475 1 56 . 1 1 6 6 GLN CG C 13 33.486 0.000 . 1 . . . . A 6 GLN CG . 30475 1 57 . 1 1 6 6 GLN N N 15 128.325 0.000 . 1 . . . . A 6 GLN N . 30475 1 58 . 1 1 6 6 GLN NE2 N 15 110.544 0.000 . 1 . . . . A 6 GLN NE2 . 30475 1 59 . 1 1 7 7 SER H H 1 8.147 0.002 . 1 . . . . A 7 SER H . 30475 1 60 . 1 1 7 7 SER HA H 1 4.376 0.006 . 1 . . . . A 7 SER HA . 30475 1 61 . 1 1 7 7 SER HB2 H 1 3.407 0.004 . 2 . . . . A 7 SER HB2 . 30475 1 62 . 1 1 7 7 SER HB3 H 1 3.989 0.002 . 2 . . . . A 7 SER HB3 . 30475 1 63 . 1 1 7 7 SER CA C 13 58.603 0.000 . 1 . . . . A 7 SER CA . 30475 1 64 . 1 1 7 7 SER CB C 13 63.780 0.008 . 1 . . . . A 7 SER CB . 30475 1 65 . 1 1 8 8 HIS H H 1 10.692 0.007 . 1 . . . . A 8 HIS H . 30475 1 66 . 1 1 8 8 HIS HA H 1 4.778 0.005 . 1 . . . . A 8 HIS HA . 30475 1 67 . 1 1 8 8 HIS HB2 H 1 3.244 0.004 . 2 . . . . A 8 HIS HB2 . 30475 1 68 . 1 1 8 8 HIS HB3 H 1 3.388 0.006 . 2 . . . . A 8 HIS HB3 . 30475 1 69 . 1 1 8 8 HIS HD2 H 1 7.432 0.001 . 1 . . . . A 8 HIS HD2 . 30475 1 70 . 1 1 8 8 HIS HE1 H 1 8.647 0.000 . 1 . . . . A 8 HIS HE1 . 30475 1 71 . 1 1 8 8 HIS CA C 13 57.110 0.000 . 1 . . . . A 8 HIS CA . 30475 1 72 . 1 1 8 8 HIS CB C 13 29.416 0.000 . 1 . . . . A 8 HIS CB . 30475 1 73 . 1 1 8 8 HIS N N 15 129.269 0.000 . 1 . . . . A 8 HIS N . 30475 1 74 . 1 1 9 9 ARG H H 1 8.515 0.002 . 1 . . . . A 9 ARG H . 30475 1 75 . 1 1 9 9 ARG HA H 1 4.328 0.004 . 1 . . . . A 9 ARG HA . 30475 1 76 . 1 1 9 9 ARG HB2 H 1 1.777 0.005 . 2 . . . . A 9 ARG HB2 . 30475 1 77 . 1 1 9 9 ARG HB3 H 1 1.778 0.005 . 2 . . . . A 9 ARG HB3 . 30475 1 78 . 1 1 9 9 ARG HG2 H 1 1.641 0.002 . 2 . . . . A 9 ARG HG2 . 30475 1 79 . 1 1 9 9 ARG HG3 H 1 1.641 0.002 . 2 . . . . A 9 ARG HG3 . 30475 1 80 . 1 1 9 9 ARG HD2 H 1 3.097 0.002 . 2 . . . . A 9 ARG HD2 . 30475 1 81 . 1 1 9 9 ARG HD3 H 1 3.187 0.002 . 2 . . . . A 9 ARG HD3 . 30475 1 82 . 1 1 9 9 ARG HE H 1 7.348 0.001 . 1 . . . . A 9 ARG HE . 30475 1 83 . 1 1 9 9 ARG CB C 13 32.045 0.000 . 1 . . . . A 9 ARG CB . 30475 1 84 . 1 1 10 10 PHE H H 1 8.298 0.001 . 1 . . . . A 10 PHE H . 30475 1 85 . 1 1 10 10 PHE HA H 1 4.013 0.004 . 1 . . . . A 10 PHE HA . 30475 1 86 . 1 1 10 10 PHE HB2 H 1 2.990 0.005 . 2 . . . . A 10 PHE HB2 . 30475 1 87 . 1 1 10 10 PHE HB3 H 1 2.990 0.005 . 2 . . . . A 10 PHE HB3 . 30475 1 88 . 1 1 10 10 PHE HD1 H 1 7.103 0.001 . 1 . . . . A 10 PHE HD1 . 30475 1 89 . 1 1 10 10 PHE HD2 H 1 7.103 0.001 . 1 . . . . A 10 PHE HD2 . 30475 1 90 . 1 1 10 10 PHE HE1 H 1 7.056 0.003 . 1 . . . . A 10 PHE HE1 . 30475 1 91 . 1 1 10 10 PHE HE2 H 1 7.056 0.003 . 1 . . . . A 10 PHE HE2 . 30475 1 92 . 1 1 10 10 PHE CA C 13 60.376 0.000 . 1 . . . . A 10 PHE CA . 30475 1 93 . 1 1 10 10 PHE CB C 13 38.937 0.000 . 1 . . . . A 10 PHE CB . 30475 1 94 . 1 1 10 10 PHE N N 15 122.036 0.000 . 1 . . . . A 10 PHE N . 30475 1 95 . 1 1 11 11 ARG H H 1 7.873 0.002 . 1 . . . . A 11 ARG H . 30475 1 96 . 1 1 11 11 ARG HA H 1 4.645 0.004 . 1 . . . . A 11 ARG HA . 30475 1 97 . 1 1 11 11 ARG HB2 H 1 1.691 0.002 . 2 . . . . A 11 ARG HB2 . 30475 1 98 . 1 1 11 11 ARG HB3 H 1 1.691 0.002 . 2 . . . . A 11 ARG HB3 . 30475 1 99 . 1 1 11 11 ARG HG2 H 1 1.575 0.001 . 2 . . . . A 11 ARG HG2 . 30475 1 100 . 1 1 11 11 ARG HG3 H 1 1.575 0.001 . 2 . . . . A 11 ARG HG3 . 30475 1 101 . 1 1 11 11 ARG HD2 H 1 3.174 0.007 . 2 . . . . A 11 ARG HD2 . 30475 1 102 . 1 1 11 11 ARG HD3 H 1 3.174 0.007 . 2 . . . . A 11 ARG HD3 . 30475 1 103 . 1 1 11 11 ARG CA C 13 54.453 0.000 . 1 . . . . A 11 ARG CA . 30475 1 104 . 1 1 11 11 ARG N N 15 128.881 0.000 . 1 . . . . A 11 ARG N . 30475 1 105 . 1 1 12 12 GLY H H 1 8.352 0.003 . 1 . . . . A 12 GLY H . 30475 1 106 . 1 1 12 12 GLY HA2 H 1 3.854 0.005 . 2 . . . . A 12 GLY HA2 . 30475 1 107 . 1 1 12 12 GLY HA3 H 1 4.220 0.003 . 2 . . . . A 12 GLY HA3 . 30475 1 108 . 1 1 12 12 GLY CA C 13 44.207 0.025 . 1 . . . . A 12 GLY CA . 30475 1 109 . 1 1 12 12 GLY N N 15 109.695 0.000 . 1 . . . . A 12 GLY N . 30475 1 110 . 1 1 13 13 PRO HA H 1 4.569 0.003 . 1 . . . . A 13 PRO HA . 30475 1 111 . 1 1 13 13 PRO HB2 H 1 1.740 0.002 . 2 . . . . A 13 PRO HB2 . 30475 1 112 . 1 1 13 13 PRO HB3 H 1 2.257 0.003 . 2 . . . . A 13 PRO HB3 . 30475 1 113 . 1 1 13 13 PRO HG2 H 1 2.098 0.007 . 2 . . . . A 13 PRO HG2 . 30475 1 114 . 1 1 13 13 PRO HG3 H 1 2.088 0.000 . 2 . . . . A 13 PRO HG3 . 30475 1 115 . 1 1 13 13 PRO HD2 H 1 3.585 0.001 . 2 . . . . A 13 PRO HD2 . 30475 1 116 . 1 1 13 13 PRO HD3 H 1 3.699 0.002 . 2 . . . . A 13 PRO HD3 . 30475 1 117 . 1 1 13 13 PRO CA C 13 63.949 0.000 . 1 . . . . A 13 PRO CA . 30475 1 118 . 1 1 13 13 PRO CB C 13 31.906 0.000 . 1 . . . . A 13 PRO CB . 30475 1 119 . 1 1 13 13 PRO CG C 13 27.434 0.000 . 1 . . . . A 13 PRO CG . 30475 1 120 . 1 1 13 13 PRO CD C 13 49.218 0.001 . 1 . . . . A 13 PRO CD . 30475 1 121 . 1 1 14 14 CYS H H 1 8.703 0.001 . 1 . . . . A 14 CYS H . 30475 1 122 . 1 1 14 14 CYS HA H 1 4.722 0.004 . 1 . . . . A 14 CYS HA . 30475 1 123 . 1 1 14 14 CYS HB2 H 1 1.854 0.008 . 2 . . . . A 14 CYS HB2 . 30475 1 124 . 1 1 14 14 CYS HB3 H 1 2.937 0.001 . 2 . . . . A 14 CYS HB3 . 30475 1 125 . 1 1 14 14 CYS CA C 13 57.464 0.000 . 1 . . . . A 14 CYS CA . 30475 1 126 . 1 1 15 15 LEU H H 1 8.524 0.003 . 1 . . . . A 15 LEU H . 30475 1 127 . 1 1 15 15 LEU HA H 1 4.560 0.003 . 1 . . . . A 15 LEU HA . 30475 1 128 . 1 1 15 15 LEU HB2 H 1 1.706 0.008 . 2 . . . . A 15 LEU HB2 . 30475 1 129 . 1 1 15 15 LEU HB3 H 1 1.817 0.003 . 2 . . . . A 15 LEU HB3 . 30475 1 130 . 1 1 15 15 LEU HG H 1 1.570 0.001 . 1 . . . . A 15 LEU HG . 30475 1 131 . 1 1 15 15 LEU HD11 H 1 0.962 0.001 . 2 . . . . A 15 LEU HD11 . 30475 1 132 . 1 1 15 15 LEU HD12 H 1 0.962 0.001 . 2 . . . . A 15 LEU HD12 . 30475 1 133 . 1 1 15 15 LEU HD13 H 1 0.962 0.001 . 2 . . . . A 15 LEU HD13 . 30475 1 134 . 1 1 15 15 LEU HD21 H 1 0.870 0.001 . 2 . . . . A 15 LEU HD21 . 30475 1 135 . 1 1 15 15 LEU HD22 H 1 0.870 0.001 . 2 . . . . A 15 LEU HD22 . 30475 1 136 . 1 1 15 15 LEU HD23 H 1 0.870 0.001 . 2 . . . . A 15 LEU HD23 . 30475 1 137 . 1 1 15 15 LEU CA C 13 54.756 0.000 . 1 . . . . A 15 LEU CA . 30475 1 138 . 1 1 15 15 LEU CB C 13 43.601 0.016 . 1 . . . . A 15 LEU CB . 30475 1 139 . 1 1 15 15 LEU CD1 C 13 25.110 0.000 . 2 . . . . A 15 LEU CD1 . 30475 1 140 . 1 1 15 15 LEU CD2 C 13 22.752 0.000 . 2 . . . . A 15 LEU CD2 . 30475 1 141 . 1 1 16 16 ARG H H 1 8.111 0.002 . 1 . . . . A 16 ARG H . 30475 1 142 . 1 1 16 16 ARG HA H 1 4.420 0.002 . 1 . . . . A 16 ARG HA . 30475 1 143 . 1 1 16 16 ARG HB2 H 1 1.897 0.002 . 2 . . . . A 16 ARG HB2 . 30475 1 144 . 1 1 16 16 ARG HB3 H 1 1.897 0.003 . 2 . . . . A 16 ARG HB3 . 30475 1 145 . 1 1 16 16 ARG HG2 H 1 1.699 0.005 . 2 . . . . A 16 ARG HG2 . 30475 1 146 . 1 1 16 16 ARG HG3 H 1 1.700 0.004 . 2 . . . . A 16 ARG HG3 . 30475 1 147 . 1 1 16 16 ARG HD2 H 1 3.259 0.002 . 2 . . . . A 16 ARG HD2 . 30475 1 148 . 1 1 16 16 ARG HD3 H 1 3.259 0.002 . 2 . . . . A 16 ARG HD3 . 30475 1 149 . 1 1 16 16 ARG CA C 13 57.639 0.000 . 1 . . . . A 16 ARG CA . 30475 1 150 . 1 1 16 16 ARG CB C 13 31.546 0.000 . 1 . . . . A 16 ARG CB . 30475 1 151 . 1 1 18 18 SER H H 1 8.572 0.005 . 1 . . . . A 18 SER H . 30475 1 152 . 1 1 18 18 SER HA H 1 4.350 0.007 . 1 . . . . A 18 SER HA . 30475 1 153 . 1 1 18 18 SER HB2 H 1 4.081 0.009 . 2 . . . . A 18 SER HB2 . 30475 1 154 . 1 1 18 18 SER HB3 H 1 4.081 0.009 . 2 . . . . A 18 SER HB3 . 30475 1 155 . 1 1 18 18 SER CA C 13 60.488 0.000 . 1 . . . . A 18 SER CA . 30475 1 156 . 1 1 18 18 SER CB C 13 62.996 0.000 . 1 . . . . A 18 SER CB . 30475 1 157 . 1 1 19 19 ASN HA H 1 4.902 0.008 . 1 . . . . A 19 ASN HA . 30475 1 158 . 1 1 19 19 ASN HB2 H 1 3.078 0.005 . 2 . . . . A 19 ASN HB2 . 30475 1 159 . 1 1 19 19 ASN HB3 H 1 3.189 0.001 . 2 . . . . A 19 ASN HB3 . 30475 1 160 . 1 1 19 19 ASN HD21 H 1 7.685 0.002 . 2 . . . . A 19 ASN HD21 . 30475 1 161 . 1 1 19 19 ASN HD22 H 1 7.093 0.006 . 2 . . . . A 19 ASN HD22 . 30475 1 162 . 1 1 19 19 ASN CA C 13 54.725 0.000 . 1 . . . . A 19 ASN CA . 30475 1 163 . 1 1 19 19 ASN CB C 13 38.294 0.000 . 1 . . . . A 19 ASN CB . 30475 1 164 . 1 1 19 19 ASN ND2 N 15 111.335 0.042 . 1 . . . . A 19 ASN ND2 . 30475 1 165 . 1 1 20 20 CYS H H 1 7.464 0.001 . 1 . . . . A 20 CYS H . 30475 1 166 . 1 1 20 20 CYS HA H 1 4.414 0.001 . 1 . . . . A 20 CYS HA . 30475 1 167 . 1 1 20 20 CYS HB2 H 1 2.325 0.006 . 2 . . . . A 20 CYS HB2 . 30475 1 168 . 1 1 20 20 CYS HB3 H 1 2.849 0.004 . 2 . . . . A 20 CYS HB3 . 30475 1 169 . 1 1 20 20 CYS CB C 13 35.955 0.019 . 1 . . . . A 20 CYS CB . 30475 1 170 . 1 1 21 21 ALA H H 1 8.800 0.001 . 1 . . . . A 21 ALA H . 30475 1 171 . 1 1 21 21 ALA HA H 1 3.636 0.001 . 1 . . . . A 21 ALA HA . 30475 1 172 . 1 1 21 21 ALA HB1 H 1 1.565 0.001 . 1 . . . . A 21 ALA HB1 . 30475 1 173 . 1 1 21 21 ALA HB2 H 1 1.565 0.001 . 1 . . . . A 21 ALA HB2 . 30475 1 174 . 1 1 21 21 ALA HB3 H 1 1.565 0.001 . 1 . . . . A 21 ALA HB3 . 30475 1 175 . 1 1 21 21 ALA CA C 13 56.209 0.000 . 1 . . . . A 21 ALA CA . 30475 1 176 . 1 1 21 21 ALA CB C 13 17.796 0.000 . 1 . . . . A 21 ALA CB . 30475 1 177 . 1 1 21 21 ALA N N 15 121.111 0.000 . 1 . . . . A 21 ALA N . 30475 1 178 . 1 1 22 22 ASN H H 1 8.009 0.001 . 1 . . . . A 22 ASN H . 30475 1 179 . 1 1 22 22 ASN HA H 1 4.447 0.007 . 1 . . . . A 22 ASN HA . 30475 1 180 . 1 1 22 22 ASN HB2 H 1 2.962 0.012 . 2 . . . . A 22 ASN HB2 . 30475 1 181 . 1 1 22 22 ASN HB3 H 1 2.981 0.010 . 2 . . . . A 22 ASN HB3 . 30475 1 182 . 1 1 22 22 ASN HD21 H 1 7.698 0.005 . 2 . . . . A 22 ASN HD21 . 30475 1 183 . 1 1 22 22 ASN HD22 H 1 7.038 0.006 . 2 . . . . A 22 ASN HD22 . 30475 1 184 . 1 1 22 22 ASN CB C 13 38.031 0.002 . 1 . . . . A 22 ASN CB . 30475 1 185 . 1 1 22 22 ASN ND2 N 15 112.414 0.000 . 1 . . . . A 22 ASN ND2 . 30475 1 186 . 1 1 23 23 VAL H H 1 8.166 0.003 . 1 . . . . A 23 VAL H . 30475 1 187 . 1 1 23 23 VAL HA H 1 3.827 0.001 . 1 . . . . A 23 VAL HA . 30475 1 188 . 1 1 23 23 VAL HB H 1 2.399 0.004 . 1 . . . . A 23 VAL HB . 30475 1 189 . 1 1 23 23 VAL HG11 H 1 1.258 0.001 . 2 . . . . A 23 VAL HG11 . 30475 1 190 . 1 1 23 23 VAL HG12 H 1 1.258 0.001 . 2 . . . . A 23 VAL HG12 . 30475 1 191 . 1 1 23 23 VAL HG13 H 1 1.258 0.001 . 2 . . . . A 23 VAL HG13 . 30475 1 192 . 1 1 23 23 VAL HG21 H 1 1.081 0.002 . 2 . . . . A 23 VAL HG21 . 30475 1 193 . 1 1 23 23 VAL HG22 H 1 1.081 0.002 . 2 . . . . A 23 VAL HG22 . 30475 1 194 . 1 1 23 23 VAL HG23 H 1 1.081 0.002 . 2 . . . . A 23 VAL HG23 . 30475 1 195 . 1 1 23 23 VAL CA C 13 67.030 0.000 . 1 . . . . A 23 VAL CA . 30475 1 196 . 1 1 23 23 VAL CB C 13 31.868 0.000 . 1 . . . . A 23 VAL CB . 30475 1 197 . 1 1 23 23 VAL CG1 C 13 23.439 0.000 . 2 . . . . A 23 VAL CG1 . 30475 1 198 . 1 1 23 23 VAL CG2 C 13 22.430 0.000 . 2 . . . . A 23 VAL CG2 . 30475 1 199 . 1 1 23 23 VAL N N 15 122.266 0.000 . 1 . . . . A 23 VAL N . 30475 1 200 . 1 1 24 24 CYS H H 1 9.015 0.000 . 1 . . . . A 24 CYS H . 30475 1 201 . 1 1 24 24 CYS HA H 1 4.680 0.005 . 1 . . . . A 24 CYS HA . 30475 1 202 . 1 1 24 24 CYS HB2 H 1 2.753 0.006 . 2 . . . . A 24 CYS HB2 . 30475 1 203 . 1 1 24 24 CYS HB3 H 1 2.854 0.003 . 2 . . . . A 24 CYS HB3 . 30475 1 204 . 1 1 24 24 CYS CB C 13 38.291 0.004 . 1 . . . . A 24 CYS CB . 30475 1 205 . 1 1 24 24 CYS N N 15 120.538 0.000 . 1 . . . . A 24 CYS N . 30475 1 206 . 1 1 25 25 ARG H H 1 8.263 0.001 . 1 . . . . A 25 ARG H . 30475 1 207 . 1 1 25 25 ARG HA H 1 5.185 0.002 . 1 . . . . A 25 ARG HA . 30475 1 208 . 1 1 25 25 ARG HB2 H 1 2.024 0.003 . 2 . . . . A 25 ARG HB2 . 30475 1 209 . 1 1 25 25 ARG HB3 H 1 2.113 0.004 . 2 . . . . A 25 ARG HB3 . 30475 1 210 . 1 1 25 25 ARG HG2 H 1 1.832 0.002 . 2 . . . . A 25 ARG HG2 . 30475 1 211 . 1 1 25 25 ARG HG3 H 1 1.832 0.002 . 2 . . . . A 25 ARG HG3 . 30475 1 212 . 1 1 25 25 ARG HD2 H 1 3.288 0.001 . 2 . . . . A 25 ARG HD2 . 30475 1 213 . 1 1 25 25 ARG HD3 H 1 3.290 0.003 . 2 . . . . A 25 ARG HD3 . 30475 1 214 . 1 1 25 25 ARG HE H 1 7.274 0.003 . 1 . . . . A 25 ARG HE . 30475 1 215 . 1 1 25 25 ARG CA C 13 59.342 0.000 . 1 . . . . A 25 ARG CA . 30475 1 216 . 1 1 25 25 ARG CB C 13 29.763 0.024 . 1 . . . . A 25 ARG CB . 30475 1 217 . 1 1 25 25 ARG CG C 13 28.385 0.000 . 1 . . . . A 25 ARG CG . 30475 1 218 . 1 1 25 25 ARG N N 15 121.569 0.000 . 1 . . . . A 25 ARG N . 30475 1 219 . 1 1 26 26 THR H H 1 8.104 0.004 . 1 . . . . A 26 THR H . 30475 1 220 . 1 1 26 26 THR HA H 1 4.361 0.001 . 1 . . . . A 26 THR HA . 30475 1 221 . 1 1 26 26 THR HB H 1 4.463 0.003 . 1 . . . . A 26 THR HB . 30475 1 222 . 1 1 26 26 THR HG21 H 1 1.464 0.001 . 1 . . . . A 26 THR HG21 . 30475 1 223 . 1 1 26 26 THR HG22 H 1 1.464 0.001 . 1 . . . . A 26 THR HG22 . 30475 1 224 . 1 1 26 26 THR HG23 H 1 1.464 0.001 . 1 . . . . A 26 THR HG23 . 30475 1 225 . 1 1 26 26 THR CA C 13 65.232 0.000 . 1 . . . . A 26 THR CA . 30475 1 226 . 1 1 26 26 THR CB C 13 69.071 0.000 . 1 . . . . A 26 THR CB . 30475 1 227 . 1 1 26 26 THR CG2 C 13 21.904 0.000 . 1 . . . . A 26 THR CG2 . 30475 1 228 . 1 1 26 26 THR N N 15 115.545 0.000 . 1 . . . . A 26 THR N . 30475 1 229 . 1 1 27 27 GLU H H 1 7.694 0.003 . 1 . . . . A 27 GLU H . 30475 1 230 . 1 1 27 27 GLU HA H 1 4.315 0.003 . 1 . . . . A 27 GLU HA . 30475 1 231 . 1 1 27 27 GLU HB2 H 1 2.241 0.001 . 2 . . . . A 27 GLU HB2 . 30475 1 232 . 1 1 27 27 GLU HB3 H 1 2.238 0.003 . 2 . . . . A 27 GLU HB3 . 30475 1 233 . 1 1 27 27 GLU HG2 H 1 2.619 0.001 . 2 . . . . A 27 GLU HG2 . 30475 1 234 . 1 1 27 27 GLU HG3 H 1 2.618 0.005 . 2 . . . . A 27 GLU HG3 . 30475 1 235 . 1 1 27 27 GLU CA C 13 56.806 0.000 . 1 . . . . A 27 GLU CA . 30475 1 236 . 1 1 27 27 GLU N N 15 120.554 0.000 . 1 . . . . A 27 GLU N . 30475 1 237 . 1 1 28 28 GLY H H 1 7.741 0.005 . 1 . . . . A 28 GLY H . 30475 1 238 . 1 1 28 28 GLY HA2 H 1 3.661 0.003 . 2 . . . . A 28 GLY HA2 . 30475 1 239 . 1 1 28 28 GLY HA3 H 1 4.070 0.007 . 2 . . . . A 28 GLY HA3 . 30475 1 240 . 1 1 28 28 GLY CA C 13 44.878 0.000 . 1 . . . . A 28 GLY CA . 30475 1 241 . 1 1 28 28 GLY N N 15 105.581 0.000 . 1 . . . . A 28 GLY N . 30475 1 242 . 1 1 29 29 PHE H H 1 8.109 0.003 . 1 . . . . A 29 PHE H . 30475 1 243 . 1 1 29 29 PHE HA H 1 5.123 0.003 . 1 . . . . A 29 PHE HA . 30475 1 244 . 1 1 29 29 PHE HB2 H 1 2.575 0.005 . 2 . . . . A 29 PHE HB2 . 30475 1 245 . 1 1 29 29 PHE HB3 H 1 3.923 0.005 . 2 . . . . A 29 PHE HB3 . 30475 1 246 . 1 1 29 29 PHE HD1 H 1 7.442 0.009 . 1 . . . . A 29 PHE HD1 . 30475 1 247 . 1 1 29 29 PHE HD2 H 1 7.442 0.009 . 1 . . . . A 29 PHE HD2 . 30475 1 248 . 1 1 29 29 PHE HE1 H 1 7.341 0.004 . 1 . . . . A 29 PHE HE1 . 30475 1 249 . 1 1 29 29 PHE HE2 H 1 7.341 0.004 . 1 . . . . A 29 PHE HE2 . 30475 1 250 . 1 1 29 29 PHE CA C 13 55.820 0.000 . 1 . . . . A 29 PHE CA . 30475 1 251 . 1 1 29 29 PHE CB C 13 40.088 0.016 . 1 . . . . A 29 PHE CB . 30475 1 252 . 1 1 29 29 PHE N N 15 120.800 0.000 . 1 . . . . A 29 PHE N . 30475 1 253 . 1 1 30 30 PRO HA H 1 4.566 0.002 . 1 . . . . A 30 PRO HA . 30475 1 254 . 1 1 30 30 PRO HB2 H 1 2.076 0.005 . 2 . . . . A 30 PRO HB2 . 30475 1 255 . 1 1 30 30 PRO HB3 H 1 2.336 0.002 . 2 . . . . A 30 PRO HB3 . 30475 1 256 . 1 1 30 30 PRO HG2 H 1 1.943 0.001 . 2 . . . . A 30 PRO HG2 . 30475 1 257 . 1 1 30 30 PRO HG3 H 1 2.078 0.003 . 2 . . . . A 30 PRO HG3 . 30475 1 258 . 1 1 30 30 PRO HD2 H 1 3.887 0.003 . 2 . . . . A 30 PRO HD2 . 30475 1 259 . 1 1 30 30 PRO HD3 H 1 4.570 0.002 . 2 . . . . A 30 PRO HD3 . 30475 1 260 . 1 1 30 30 PRO CA C 13 62.904 0.000 . 1 . . . . A 30 PRO CA . 30475 1 261 . 1 1 30 30 PRO CB C 13 31.891 0.019 . 1 . . . . A 30 PRO CB . 30475 1 262 . 1 1 30 30 PRO CG C 13 27.547 0.000 . 1 . . . . A 30 PRO CG . 30475 1 263 . 1 1 30 30 PRO CD C 13 50.431 0.024 . 1 . . . . A 30 PRO CD . 30475 1 264 . 1 1 31 31 GLY H H 1 7.219 0.004 . 1 . . . . A 31 GLY H . 30475 1 265 . 1 1 31 31 GLY HA2 H 1 3.976 0.004 . 2 . . . . A 31 GLY HA2 . 30475 1 266 . 1 1 31 31 GLY HA3 H 1 4.300 0.002 . 2 . . . . A 31 GLY HA3 . 30475 1 267 . 1 1 31 31 GLY CA C 13 44.846 0.009 . 1 . . . . A 31 GLY CA . 30475 1 268 . 1 1 31 31 GLY N N 15 103.243 0.000 . 1 . . . . A 31 GLY N . 30475 1 269 . 1 1 32 32 GLY H H 1 7.705 0.003 . 1 . . . . A 32 GLY H . 30475 1 270 . 1 1 32 32 GLY HA2 H 1 4.389 0.004 . 2 . . . . A 32 GLY HA2 . 30475 1 271 . 1 1 32 32 GLY HA3 H 1 4.606 0.005 . 2 . . . . A 32 GLY HA3 . 30475 1 272 . 1 1 32 32 GLY CA C 13 46.878 0.015 . 1 . . . . A 32 GLY CA . 30475 1 273 . 1 1 32 32 GLY N N 15 105.971 0.000 . 1 . . . . A 32 GLY N . 30475 1 274 . 1 1 33 33 ARG H H 1 8.936 0.002 . 1 . . . . A 33 ARG H . 30475 1 275 . 1 1 33 33 ARG HA H 1 4.490 0.005 . 1 . . . . A 33 ARG HA . 30475 1 276 . 1 1 33 33 ARG HB2 H 1 1.750 0.002 . 2 . . . . A 33 ARG HB2 . 30475 1 277 . 1 1 33 33 ARG HB3 H 1 1.897 0.006 . 2 . . . . A 33 ARG HB3 . 30475 1 278 . 1 1 33 33 ARG HG2 H 1 1.368 0.002 . 2 . . . . A 33 ARG HG2 . 30475 1 279 . 1 1 33 33 ARG HG3 H 1 1.606 0.000 . 2 . . . . A 33 ARG HG3 . 30475 1 280 . 1 1 33 33 ARG HD2 H 1 3.087 0.001 . 2 . . . . A 33 ARG HD2 . 30475 1 281 . 1 1 33 33 ARG HD3 H 1 3.087 0.001 . 2 . . . . A 33 ARG HD3 . 30475 1 282 . 1 1 33 33 ARG HE H 1 7.085 0.001 . 1 . . . . A 33 ARG HE . 30475 1 283 . 1 1 33 33 ARG CA C 13 55.047 0.000 . 1 . . . . A 33 ARG CA . 30475 1 284 . 1 1 33 33 ARG CB C 13 33.354 0.000 . 1 . . . . A 33 ARG CB . 30475 1 285 . 1 1 33 33 ARG CG C 13 25.743 0.021 . 1 . . . . A 33 ARG CG . 30475 1 286 . 1 1 33 33 ARG CD C 13 43.568 0.000 . 1 . . . . A 33 ARG CD . 30475 1 287 . 1 1 33 33 ARG N N 15 115.828 0.000 . 1 . . . . A 33 ARG N . 30475 1 288 . 1 1 34 34 CYS H H 1 8.437 0.003 . 1 . . . . A 34 CYS H . 30475 1 289 . 1 1 34 34 CYS HA H 1 5.497 0.005 . 1 . . . . A 34 CYS HA . 30475 1 290 . 1 1 34 34 CYS HB2 H 1 2.638 0.003 . 2 . . . . A 34 CYS HB2 . 30475 1 291 . 1 1 34 34 CYS HB3 H 1 2.820 0.006 . 2 . . . . A 34 CYS HB3 . 30475 1 292 . 1 1 34 34 CYS CA C 13 52.179 0.000 . 1 . . . . A 34 CYS CA . 30475 1 293 . 1 1 34 34 CYS CB C 13 36.644 0.048 . 1 . . . . A 34 CYS CB . 30475 1 294 . 1 1 34 34 CYS N N 15 120.287 0.000 . 1 . . . . A 34 CYS N . 30475 1 295 . 1 1 35 35 ARG H H 1 9.490 0.003 . 1 . . . . A 35 ARG H . 30475 1 296 . 1 1 35 35 ARG HA H 1 4.666 0.004 . 1 . . . . A 35 ARG HA . 30475 1 297 . 1 1 35 35 ARG HB2 H 1 1.545 0.003 . 2 . . . . A 35 ARG HB2 . 30475 1 298 . 1 1 35 35 ARG HB3 H 1 1.715 0.001 . 2 . . . . A 35 ARG HB3 . 30475 1 299 . 1 1 35 35 ARG HG2 H 1 1.394 0.005 . 2 . . . . A 35 ARG HG2 . 30475 1 300 . 1 1 35 35 ARG HG3 H 1 1.396 0.004 . 2 . . . . A 35 ARG HG3 . 30475 1 301 . 1 1 35 35 ARG HD2 H 1 2.531 0.005 . 2 . . . . A 35 ARG HD2 . 30475 1 302 . 1 1 35 35 ARG HD3 H 1 2.726 0.006 . 2 . . . . A 35 ARG HD3 . 30475 1 303 . 1 1 35 35 ARG HE H 1 6.962 0.001 . 1 . . . . A 35 ARG HE . 30475 1 304 . 1 1 35 35 ARG CA C 13 55.886 0.000 . 1 . . . . A 35 ARG CA . 30475 1 305 . 1 1 35 35 ARG CB C 13 34.716 0.006 . 1 . . . . A 35 ARG CB . 30475 1 306 . 1 1 35 35 ARG CG C 13 26.784 0.000 . 1 . . . . A 35 ARG CG . 30475 1 307 . 1 1 35 35 ARG CD C 13 43.045 0.018 . 1 . . . . A 35 ARG CD . 30475 1 308 . 1 1 35 35 ARG N N 15 122.465 0.000 . 1 . . . . A 35 ARG N . 30475 1 309 . 1 1 36 36 GLY H H 1 8.418 0.003 . 1 . . . . A 36 GLY H . 30475 1 310 . 1 1 36 36 GLY HA2 H 1 3.846 0.002 . 2 . . . . A 36 GLY HA2 . 30475 1 311 . 1 1 36 36 GLY HA3 H 1 4.407 0.001 . 2 . . . . A 36 GLY HA3 . 30475 1 312 . 1 1 36 36 GLY CA C 13 44.631 0.000 . 1 . . . . A 36 GLY CA . 30475 1 313 . 1 1 36 36 GLY N N 15 108.974 0.000 . 1 . . . . A 36 GLY N . 30475 1 314 . 1 1 37 37 PHE H H 1 8.567 0.001 . 1 . . . . A 37 PHE H . 30475 1 315 . 1 1 37 37 PHE HA H 1 4.452 0.005 . 1 . . . . A 37 PHE HA . 30475 1 316 . 1 1 37 37 PHE HB2 H 1 3.080 0.004 . 2 . . . . A 37 PHE HB2 . 30475 1 317 . 1 1 37 37 PHE HB3 H 1 3.263 0.002 . 2 . . . . A 37 PHE HB3 . 30475 1 318 . 1 1 37 37 PHE HD1 H 1 7.294 0.003 . 1 . . . . A 37 PHE HD1 . 30475 1 319 . 1 1 37 37 PHE HD2 H 1 7.294 0.003 . 1 . . . . A 37 PHE HD2 . 30475 1 320 . 1 1 37 37 PHE HE1 H 1 7.383 0.001 . 1 . . . . A 37 PHE HE1 . 30475 1 321 . 1 1 37 37 PHE HE2 H 1 7.383 0.001 . 1 . . . . A 37 PHE HE2 . 30475 1 322 . 1 1 37 37 PHE CB C 13 38.544 0.044 . 1 . . . . A 37 PHE CB . 30475 1 323 . 1 1 37 37 PHE N N 15 121.835 0.000 . 1 . . . . A 37 PHE N . 30475 1 324 . 1 1 38 38 ARG H H 1 8.244 0.001 . 1 . . . . A 38 ARG H . 30475 1 325 . 1 1 38 38 ARG HA H 1 4.174 0.004 . 1 . . . . A 38 ARG HA . 30475 1 326 . 1 1 38 38 ARG HB2 H 1 1.691 0.001 . 2 . . . . A 38 ARG HB2 . 30475 1 327 . 1 1 38 38 ARG HB3 H 1 1.898 0.003 . 2 . . . . A 38 ARG HB3 . 30475 1 328 . 1 1 38 38 ARG HG2 H 1 1.469 0.004 . 2 . . . . A 38 ARG HG2 . 30475 1 329 . 1 1 38 38 ARG HG3 H 1 1.469 0.004 . 2 . . . . A 38 ARG HG3 . 30475 1 330 . 1 1 38 38 ARG HD2 H 1 3.110 0.005 . 2 . . . . A 38 ARG HD2 . 30475 1 331 . 1 1 38 38 ARG HD3 H 1 3.110 0.005 . 2 . . . . A 38 ARG HD3 . 30475 1 332 . 1 1 38 38 ARG HE H 1 7.237 0.003 . 1 . . . . A 38 ARG HE . 30475 1 333 . 1 1 38 38 ARG CA C 13 55.798 0.000 . 1 . . . . A 38 ARG CA . 30475 1 334 . 1 1 38 38 ARG CB C 13 28.885 0.022 . 1 . . . . A 38 ARG CB . 30475 1 335 . 1 1 38 38 ARG CG C 13 27.504 0.000 . 1 . . . . A 38 ARG CG . 30475 1 336 . 1 1 38 38 ARG CD C 13 43.098 0.000 . 1 . . . . A 38 ARG CD . 30475 1 337 . 1 1 38 38 ARG N N 15 117.168 0.000 . 1 . . . . A 38 ARG N . 30475 1 338 . 1 1 39 39 ARG H H 1 8.003 0.003 . 1 . . . . A 39 ARG H . 30475 1 339 . 1 1 39 39 ARG HA H 1 3.780 0.001 . 1 . . . . A 39 ARG HA . 30475 1 340 . 1 1 39 39 ARG HB2 H 1 1.793 0.003 . 2 . . . . A 39 ARG HB2 . 30475 1 341 . 1 1 39 39 ARG HB3 H 1 2.145 0.003 . 2 . . . . A 39 ARG HB3 . 30475 1 342 . 1 1 39 39 ARG HG2 H 1 1.624 0.001 . 2 . . . . A 39 ARG HG2 . 30475 1 343 . 1 1 39 39 ARG HG3 H 1 1.624 0.001 . 2 . . . . A 39 ARG HG3 . 30475 1 344 . 1 1 39 39 ARG HD2 H 1 3.095 0.003 . 2 . . . . A 39 ARG HD2 . 30475 1 345 . 1 1 39 39 ARG HD3 H 1 3.203 0.001 . 2 . . . . A 39 ARG HD3 . 30475 1 346 . 1 1 39 39 ARG HE H 1 7.134 0.002 . 1 . . . . A 39 ARG HE . 30475 1 347 . 1 1 39 39 ARG CA C 13 56.945 0.000 . 1 . . . . A 39 ARG CA . 30475 1 348 . 1 1 39 39 ARG CB C 13 27.952 0.016 . 1 . . . . A 39 ARG CB . 30475 1 349 . 1 1 39 39 ARG N N 15 117.425 0.000 . 1 . . . . A 39 ARG N . 30475 1 350 . 1 1 40 40 ARG HA H 1 4.593 0.002 . 1 . . . . A 40 ARG HA . 30475 1 351 . 1 1 40 40 ARG HB2 H 1 1.578 0.003 . 2 . . . . A 40 ARG HB2 . 30475 1 352 . 1 1 40 40 ARG HB3 H 1 1.753 0.000 . 2 . . . . A 40 ARG HB3 . 30475 1 353 . 1 1 40 40 ARG HG2 H 1 1.579 0.002 . 2 . . . . A 40 ARG HG2 . 30475 1 354 . 1 1 40 40 ARG HG3 H 1 1.578 0.000 . 2 . . . . A 40 ARG HG3 . 30475 1 355 . 1 1 40 40 ARG CA C 13 54.065 0.000 . 1 . . . . A 40 ARG CA . 30475 1 356 . 1 1 40 40 ARG CB C 13 33.489 0.018 . 1 . . . . A 40 ARG CB . 30475 1 357 . 1 1 40 40 ARG CG C 13 27.245 0.000 . 1 . . . . A 40 ARG CG . 30475 1 358 . 1 1 41 41 CYS H H 1 9.344 0.002 . 1 . . . . A 41 CYS H . 30475 1 359 . 1 1 41 41 CYS HA H 1 4.678 0.004 . 1 . . . . A 41 CYS HA . 30475 1 360 . 1 1 41 41 CYS HB2 H 1 1.441 0.004 . 2 . . . . A 41 CYS HB2 . 30475 1 361 . 1 1 41 41 CYS HB3 H 1 1.971 0.002 . 2 . . . . A 41 CYS HB3 . 30475 1 362 . 1 1 41 41 CYS CA C 13 60.137 0.000 . 1 . . . . A 41 CYS CA . 30475 1 363 . 1 1 41 41 CYS CB C 13 35.741 0.036 . 1 . . . . A 41 CYS CB . 30475 1 364 . 1 1 41 41 CYS N N 15 120.385 0.000 . 1 . . . . A 41 CYS N . 30475 1 365 . 1 1 42 42 PHE H H 1 8.827 0.002 . 1 . . . . A 42 PHE H . 30475 1 366 . 1 1 42 42 PHE HA H 1 4.522 0.002 . 1 . . . . A 42 PHE HA . 30475 1 367 . 1 1 42 42 PHE HB2 H 1 2.488 0.006 . 2 . . . . A 42 PHE HB2 . 30475 1 368 . 1 1 42 42 PHE HB3 H 1 2.801 0.003 . 2 . . . . A 42 PHE HB3 . 30475 1 369 . 1 1 42 42 PHE HD1 H 1 6.853 0.002 . 1 . . . . A 42 PHE HD1 . 30475 1 370 . 1 1 42 42 PHE HD2 H 1 6.853 0.002 . 1 . . . . A 42 PHE HD2 . 30475 1 371 . 1 1 42 42 PHE HE1 H 1 7.273 0.001 . 1 . . . . A 42 PHE HE1 . 30475 1 372 . 1 1 42 42 PHE HE2 H 1 7.273 0.001 . 1 . . . . A 42 PHE HE2 . 30475 1 373 . 1 1 42 42 PHE CA C 13 57.013 0.000 . 1 . . . . A 42 PHE CA . 30475 1 374 . 1 1 42 42 PHE CB C 13 41.594 0.033 . 1 . . . . A 42 PHE CB . 30475 1 375 . 1 1 42 42 PHE N N 15 129.599 0.000 . 1 . . . . A 42 PHE N . 30475 1 376 . 1 1 43 43 CYS H H 1 8.923 0.005 . 1 . . . . A 43 CYS H . 30475 1 377 . 1 1 43 43 CYS HA H 1 5.277 0.003 . 1 . . . . A 43 CYS HA . 30475 1 378 . 1 1 43 43 CYS HB2 H 1 1.559 0.005 . 2 . . . . A 43 CYS HB2 . 30475 1 379 . 1 1 43 43 CYS HB3 H 1 2.563 0.004 . 2 . . . . A 43 CYS HB3 . 30475 1 380 . 1 1 43 43 CYS CA C 13 51.687 0.000 . 1 . . . . A 43 CYS CA . 30475 1 381 . 1 1 43 43 CYS CB C 13 35.799 0.020 . 1 . . . . A 43 CYS CB . 30475 1 382 . 1 1 43 43 CYS N N 15 122.497 0.000 . 1 . . . . A 43 CYS N . 30475 1 383 . 1 1 44 44 THR H H 1 8.350 0.002 . 1 . . . . A 44 THR H . 30475 1 384 . 1 1 44 44 THR HA H 1 4.556 0.003 . 1 . . . . A 44 THR HA . 30475 1 385 . 1 1 44 44 THR HB H 1 3.819 0.006 . 1 . . . . A 44 THR HB . 30475 1 386 . 1 1 44 44 THR HG21 H 1 1.164 0.005 . 1 . . . . A 44 THR HG21 . 30475 1 387 . 1 1 44 44 THR HG22 H 1 1.164 0.005 . 1 . . . . A 44 THR HG22 . 30475 1 388 . 1 1 44 44 THR HG23 H 1 1.164 0.005 . 1 . . . . A 44 THR HG23 . 30475 1 389 . 1 1 44 44 THR CA C 13 62.026 0.000 . 1 . . . . A 44 THR CA . 30475 1 390 . 1 1 44 44 THR CB C 13 70.020 0.000 . 1 . . . . A 44 THR CB . 30475 1 391 . 1 1 44 44 THR CG2 C 13 22.089 0.000 . 1 . . . . A 44 THR CG2 . 30475 1 392 . 1 1 44 44 THR N N 15 120.150 0.000 . 1 . . . . A 44 THR N . 30475 1 393 . 1 1 45 45 THR H H 1 8.116 0.002 . 1 . . . . A 45 THR H . 30475 1 394 . 1 1 45 45 THR HA H 1 4.760 0.007 . 1 . . . . A 45 THR HA . 30475 1 395 . 1 1 45 45 THR HB H 1 4.204 0.002 . 1 . . . . A 45 THR HB . 30475 1 396 . 1 1 45 45 THR HG21 H 1 0.814 0.004 . 1 . . . . A 45 THR HG21 . 30475 1 397 . 1 1 45 45 THR HG22 H 1 0.814 0.004 . 1 . . . . A 45 THR HG22 . 30475 1 398 . 1 1 45 45 THR HG23 H 1 0.814 0.004 . 1 . . . . A 45 THR HG23 . 30475 1 399 . 1 1 45 45 THR CA C 13 59.065 0.000 . 1 . . . . A 45 THR CA . 30475 1 400 . 1 1 45 45 THR CB C 13 70.645 0.000 . 1 . . . . A 45 THR CB . 30475 1 401 . 1 1 45 45 THR CG2 C 13 19.766 0.000 . 1 . . . . A 45 THR CG2 . 30475 1 402 . 1 1 45 45 THR N N 15 115.545 0.000 . 1 . . . . A 45 THR N . 30475 1 403 . 1 1 46 46 HIS H H 1 8.452 0.002 . 1 . . . . A 46 HIS H . 30475 1 404 . 1 1 46 46 HIS HA H 1 4.974 0.007 . 1 . . . . A 46 HIS HA . 30475 1 405 . 1 1 46 46 HIS HB2 H 1 3.375 0.000 . 2 . . . . A 46 HIS HB2 . 30475 1 406 . 1 1 46 46 HIS HB3 H 1 3.375 0.000 . 2 . . . . A 46 HIS HB3 . 30475 1 407 . 1 1 46 46 HIS CA C 13 55.305 0.000 . 1 . . . . A 46 HIS CA . 30475 1 408 . 1 1 46 46 HIS CB C 13 29.150 0.000 . 1 . . . . A 46 HIS CB . 30475 1 409 . 1 1 46 46 HIS N N 15 119.792 0.000 . 1 . . . . A 46 HIS N . 30475 1 410 . 1 1 47 47 CYS H H 1 8.594 0.001 . 1 . . . . A 47 CYS H . 30475 1 411 . 1 1 47 47 CYS HA H 1 4.548 0.002 . 1 . . . . A 47 CYS HA . 30475 1 412 . 1 1 47 47 CYS HB2 H 1 3.009 0.003 . 2 . . . . A 47 CYS HB2 . 30475 1 413 . 1 1 47 47 CYS HB3 H 1 3.264 0.002 . 2 . . . . A 47 CYS HB3 . 30475 1 414 . 1 1 47 47 CYS CB C 13 42.614 0.027 . 1 . . . . A 47 CYS CB . 30475 1 415 . 1 1 47 47 CYS N N 15 125.962 0.000 . 1 . . . . A 47 CYS N . 30475 1 stop_ save_