data_34349 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34349 _Entry.Title ; [41-82]Gga-AvBD11 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-01-08 _Entry.Accession_date 2019-01-08 _Entry.Last_release_date 2019-12-11 _Entry.Original_release_date 2019-12-11 _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 _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' 34349 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 H. Meudal H. . . . 34349 2 K. Loth K. . . . 34349 3 A. Delmas A. F. . . 34349 4 C. Landon C. . . . 34349 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 34349 'avian egg' . 34349 defensin . 34349 double-beta-defensin . 34349 'new fold' . 34349 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34349 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 139 34349 '15N chemical shifts' 39 34349 '1H chemical shifts' 287 34349 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 . . 2020-08-17 2019-01-08 update BMRB 'update entry citation' 34349 1 . . 2019-12-13 2019-01-08 original author 'original release' 34349 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6QET . 34349 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34349 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31871151 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structure, function, and evolution of Gga-AvBD11, the archetype of a structural avian-double-beta-defensin family ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 117 _Citation.Journal_issue 1 _Citation.Journal_ASTM PNASA6 _Citation.Journal_ISSN 1091-6490 _Citation.Journal_CSD 0040 _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 337 _Citation.Page_last 345 _Citation.Year 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 N. Guyot N. . . . 34349 1 2 H. Meudal H. . . . 34349 1 3 S. Trapp S. . . . 34349 1 4 S. Iochmann S. . . . 34349 1 5 A. Silvestre A. . . . 34349 1 6 G. Jousset G. . . . 34349 1 7 V. Labas V. . . . 34349 1 8 P. Reverdiau P. . . . 34349 1 9 K. Loth K. . . . 34349 1 10 V. Herve V. . . . 34349 1 11 V. Aucagne V. . . . 34349 1 12 A. Delmas A. F. . . 34349 1 13 S. Rehault-Godbert S. . . . 34349 1 14 C. Landon C. . . . 34349 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34349 _Assembly.ID 1 _Assembly.Name Gallinacin-11 _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 . . . . . . 34349 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 9 9 SG . 1 . 1 CYS 38 38 SG . . . . . . . . . . . . 34349 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 31 31 SG . . . . . . . . . . . . 34349 1 3 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 31 31 SG . . . . . . . . . . . . 34349 1 4 disulfide single . 1 . 1 CYS 23 23 SG . 1 . 1 CYS 39 39 SG . . . . . . . . . . . . 34349 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34349 _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 ; DTTSDFHTCQDKGGHCVSPK IRCLEEQLGLCPLKRWTCCK EI ; _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 42 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4788.552 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Beta-defensin 11' common 34349 1 Gal-11 common 34349 1 VMOII common 34349 1 'Vitelline membrane outer layer protein 2' common 34349 1 'Vitelline membrane outer layer protein II' common 34349 1 stop_ 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 . ASP . 34349 1 2 . THR . 34349 1 3 . THR . 34349 1 4 . SER . 34349 1 5 . ASP . 34349 1 6 . PHE . 34349 1 7 . HIS . 34349 1 8 . THR . 34349 1 9 . CYS . 34349 1 10 . GLN . 34349 1 11 . ASP . 34349 1 12 . LYS . 34349 1 13 . GLY . 34349 1 14 . GLY . 34349 1 15 . HIS . 34349 1 16 . CYS . 34349 1 17 . VAL . 34349 1 18 . SER . 34349 1 19 . PRO . 34349 1 20 . LYS . 34349 1 21 . ILE . 34349 1 22 . ARG . 34349 1 23 . CYS . 34349 1 24 . LEU . 34349 1 25 . GLU . 34349 1 26 . GLU . 34349 1 27 . GLN . 34349 1 28 . LEU . 34349 1 29 . GLY . 34349 1 30 . LEU . 34349 1 31 . CYS . 34349 1 32 . PRO . 34349 1 33 . LEU . 34349 1 34 . LYS . 34349 1 35 . ARG . 34349 1 36 . TRP . 34349 1 37 . THR . 34349 1 38 . CYS . 34349 1 39 . CYS . 34349 1 40 . LYS . 34349 1 41 . GLU . 34349 1 42 . ILE . 34349 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 . ASP 1 1 34349 1 . THR 2 2 34349 1 . THR 3 3 34349 1 . SER 4 4 34349 1 . ASP 5 5 34349 1 . PHE 6 6 34349 1 . HIS 7 7 34349 1 . THR 8 8 34349 1 . CYS 9 9 34349 1 . GLN 10 10 34349 1 . ASP 11 11 34349 1 . LYS 12 12 34349 1 . GLY 13 13 34349 1 . GLY 14 14 34349 1 . HIS 15 15 34349 1 . CYS 16 16 34349 1 . VAL 17 17 34349 1 . SER 18 18 34349 1 . PRO 19 19 34349 1 . LYS 20 20 34349 1 . ILE 21 21 34349 1 . ARG 22 22 34349 1 . CYS 23 23 34349 1 . LEU 24 24 34349 1 . GLU 25 25 34349 1 . GLU 26 26 34349 1 . GLN 27 27 34349 1 . LEU 28 28 34349 1 . GLY 29 29 34349 1 . LEU 30 30 34349 1 . CYS 31 31 34349 1 . PRO 32 32 34349 1 . LEU 33 33 34349 1 . LYS 34 34 34349 1 . ARG 35 35 34349 1 . TRP 36 36 34349 1 . THR 37 37 34349 1 . CYS 38 38 34349 1 . CYS 39 39 34349 1 . LYS 40 40 34349 1 . GLU 41 41 34349 1 . ILE 42 42 34349 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 34349 _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 . 9031 organism . 'Gallus gallus' Chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . 34349 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 34349 _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' . . . . . . . . . . . . . . . . 34349 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34349 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.4 mM [41-82]Gga-AvBD11, 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 [41-82]Gga-AvBD11 'natural abundance' . . 1 $entity_1 . . 1.4 . . mM . . . . 34349 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 34349 _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 34349 1 pH 4.5 . pH 34349 1 pressure 1 . atm 34349 1 temperature 298 . K 34349 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34349 _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, Adams, Clore, Gros, Nilges and Read' . . 34349 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34349 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34349 _Software.ID 2 _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" . . 34349 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34349 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34349 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34349 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34349 3 . 'peak picking' 34349 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34349 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 34349 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III HD' . 700 . . . 34349 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 34349 _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 . . . . . . . . . . . . . . . . 34349 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34349 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34349 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34349 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 34349 _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 carbons' . . . . ppm 0 internal indirect 0.25144953 . . . . . 34349 1 H 1 DSS 'methyl carbons' . . . . ppm 0 internal direct 1.0 . . . . . 34349 1 N 15 DSS 'methyl carbons' . . . . ppm 0 internal indirect 0.10132912 . . . . . 34349 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 34349 _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' . . . 34349 1 2 '2D 1H-1H NOESY' . . . 34349 1 3 '2D 1H-15N HSQC' . . . 34349 1 4 '2D 1H-13C HSQC' . . . 34349 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 ASP HA H 1 4.346 0.000 . 1 . . . . A 1 ASP HA . 34349 1 2 . 1 . 1 1 1 ASP HB2 H 1 2.810 0.000 . 1 . . . . A 1 ASP HB2 . 34349 1 3 . 1 . 1 1 1 ASP HB3 H 1 2.867 0.000 . 1 . . . . A 1 ASP HB3 . 34349 1 4 . 1 . 1 1 1 ASP CA C 13 50.687 0.000 . 1 . . . . A 1 ASP CA . 34349 1 5 . 1 . 1 1 1 ASP CB C 13 37.179 0.000 . 1 . . . . A 1 ASP CB . 34349 1 6 . 1 . 1 2 2 THR H H 1 8.718 0.000 . 1 . . . . A 2 THR H . 34349 1 7 . 1 . 1 2 2 THR HA H 1 4.438 0.000 . 1 . . . . A 2 THR HA . 34349 1 8 . 1 . 1 2 2 THR HB H 1 4.268 0.000 . 1 . . . . A 2 THR HB . 34349 1 9 . 1 . 1 2 2 THR HG21 H 1 1.221 0.000 . 1 . . . . A 2 THR HG21 . 34349 1 10 . 1 . 1 2 2 THR HG22 H 1 1.221 0.000 . 1 . . . . A 2 THR HG22 . 34349 1 11 . 1 . 1 2 2 THR HG23 H 1 1.221 0.000 . 1 . . . . A 2 THR HG23 . 34349 1 12 . 1 . 1 2 2 THR CA C 13 59.562 0.000 . 1 . . . . A 2 THR CA . 34349 1 13 . 1 . 1 2 2 THR CB C 13 66.944 0.000 . 1 . . . . A 2 THR CB . 34349 1 14 . 1 . 1 2 2 THR CG2 C 13 18.868 0.000 . 1 . . . . A 2 THR CG2 . 34349 1 15 . 1 . 1 2 2 THR N N 15 114.580 0.000 . 1 . . . . A 2 THR N . 34349 1 16 . 1 . 1 3 3 THR H H 1 8.251 0.000 . 1 . . . . A 3 THR H . 34349 1 17 . 1 . 1 3 3 THR HA H 1 4.305 0.000 . 1 . . . . A 3 THR HA . 34349 1 18 . 1 . 1 3 3 THR HB H 1 4.230 0.000 . 1 . . . . A 3 THR HB . 34349 1 19 . 1 . 1 3 3 THR HG21 H 1 1.185 0.000 . 1 . . . . A 3 THR HG21 . 34349 1 20 . 1 . 1 3 3 THR HG22 H 1 1.185 0.000 . 1 . . . . A 3 THR HG22 . 34349 1 21 . 1 . 1 3 3 THR HG23 H 1 1.185 0.000 . 1 . . . . A 3 THR HG23 . 34349 1 22 . 1 . 1 3 3 THR CA C 13 59.704 0.000 . 1 . . . . A 3 THR CA . 34349 1 23 . 1 . 1 3 3 THR CB C 13 66.947 0.000 . 1 . . . . A 3 THR CB . 34349 1 24 . 1 . 1 3 3 THR CG2 C 13 18.957 0.000 . 1 . . . . A 3 THR CG2 . 34349 1 25 . 1 . 1 3 3 THR N N 15 116.216 0.000 . 1 . . . . A 3 THR N . 34349 1 26 . 1 . 1 4 4 SER H H 1 8.251 0.000 . 1 . . . . A 4 SER H . 34349 1 27 . 1 . 1 4 4 SER HA H 1 4.341 0.000 . 1 . . . . A 4 SER HA . 34349 1 28 . 1 . 1 4 4 SER HB2 H 1 3.769 0.000 . 1 . . . . A 4 SER HB2 . 34349 1 29 . 1 . 1 4 4 SER HB3 H 1 3.697 0.000 . 1 . . . . A 4 SER HB3 . 34349 1 30 . 1 . 1 4 4 SER CA C 13 55.811 0.000 . 1 . . . . A 4 SER CA . 34349 1 31 . 1 . 1 4 4 SER CB C 13 61.012 0.000 . 1 . . . . A 4 SER CB . 34349 1 32 . 1 . 1 4 4 SER N N 15 117.744 0.000 . 1 . . . . A 4 SER N . 34349 1 33 . 1 . 1 5 5 ASP H H 1 8.096 0.000 . 1 . . . . A 5 ASP H . 34349 1 34 . 1 . 1 5 5 ASP HA H 1 4.536 0.000 . 1 . . . . A 5 ASP HA . 34349 1 35 . 1 . 1 5 5 ASP HB2 H 1 2.501 0.000 . 1 . . . . A 5 ASP HB2 . 34349 1 36 . 1 . 1 5 5 ASP HB3 H 1 2.598 0.000 . 1 . . . . A 5 ASP HB3 . 34349 1 37 . 1 . 1 5 5 ASP CA C 13 51.189 0.000 . 1 . . . . A 5 ASP CA . 34349 1 38 . 1 . 1 5 5 ASP CB C 13 38.040 0.000 . 1 . . . . A 5 ASP CB . 34349 1 39 . 1 . 1 5 5 ASP N N 15 121.812 0.000 . 1 . . . . A 5 ASP N . 34349 1 40 . 1 . 1 6 6 PHE H H 1 8.026 0.000 . 1 . . . . A 6 PHE H . 34349 1 41 . 1 . 1 6 6 PHE HA H 1 4.562 0.000 . 1 . . . . A 6 PHE HA . 34349 1 42 . 1 . 1 6 6 PHE HB2 H 1 2.882 0.000 . 1 . . . . A 6 PHE HB2 . 34349 1 43 . 1 . 1 6 6 PHE HB3 H 1 3.100 0.000 . 1 . . . . A 6 PHE HB3 . 34349 1 44 . 1 . 1 6 6 PHE HD1 H 1 7.173 0.000 . 1 . . . . A 6 PHE HD1 . 34349 1 45 . 1 . 1 6 6 PHE HD2 H 1 7.173 0.000 . 1 . . . . A 6 PHE HD2 . 34349 1 46 . 1 . 1 6 6 PHE HE1 H 1 7.305 0.000 . 1 . . . . A 6 PHE HE1 . 34349 1 47 . 1 . 1 6 6 PHE HE2 H 1 7.305 0.000 . 1 . . . . A 6 PHE HE2 . 34349 1 48 . 1 . 1 6 6 PHE HZ H 1 7.275 0.000 . 1 . . . . A 6 PHE HZ . 34349 1 49 . 1 . 1 6 6 PHE CA C 13 54.569 0.000 . 1 . . . . A 6 PHE CA . 34349 1 50 . 1 . 1 6 6 PHE CB C 13 36.238 0.000 . 1 . . . . A 6 PHE CB . 34349 1 51 . 1 . 1 6 6 PHE CD1 C 13 129.019 0.000 . 1 . . . . A 6 PHE CD1 . 34349 1 52 . 1 . 1 6 6 PHE CD2 C 13 129.019 0.000 . 1 . . . . A 6 PHE CD2 . 34349 1 53 . 1 . 1 6 6 PHE CE1 C 13 128.832 0.000 . 1 . . . . A 6 PHE CE1 . 34349 1 54 . 1 . 1 6 6 PHE CE2 C 13 128.832 0.000 . 1 . . . . A 6 PHE CE2 . 34349 1 55 . 1 . 1 6 6 PHE CZ C 13 127.193 0.000 . 1 . . . . A 6 PHE CZ . 34349 1 56 . 1 . 1 6 6 PHE N N 15 120.145 0.000 . 1 . . . . A 6 PHE N . 34349 1 57 . 1 . 1 7 7 HIS H H 1 8.341 0.000 . 1 . . . . A 7 HIS H . 34349 1 58 . 1 . 1 7 7 HIS HA H 1 4.902 0.000 . 1 . . . . A 7 HIS HA . 34349 1 59 . 1 . 1 7 7 HIS HB2 H 1 3.161 0.000 . 1 . . . . A 7 HIS HB2 . 34349 1 60 . 1 . 1 7 7 HIS HB3 H 1 3.243 0.000 . 1 . . . . A 7 HIS HB3 . 34349 1 61 . 1 . 1 7 7 HIS HD2 H 1 7.277 0.000 . 1 . . . . A 7 HIS HD2 . 34349 1 62 . 1 . 1 7 7 HIS HE1 H 1 8.573 0.000 . 1 . . . . A 7 HIS HE1 . 34349 1 63 . 1 . 1 7 7 HIS CA C 13 52.759 0.000 . 1 . . . . A 7 HIS CA . 34349 1 64 . 1 . 1 7 7 HIS CB C 13 26.785 0.000 . 1 . . . . A 7 HIS CB . 34349 1 65 . 1 . 1 7 7 HIS CD2 C 13 117.500 0.000 . 1 . . . . A 7 HIS CD2 . 34349 1 66 . 1 . 1 7 7 HIS CE1 C 13 133.684 0.000 . 1 . . . . A 7 HIS CE1 . 34349 1 67 . 1 . 1 7 7 HIS N N 15 117.428 0.000 . 1 . . . . A 7 HIS N . 34349 1 68 . 1 . 1 8 8 THR HA H 1 4.346 0.000 . 1 . . . . A 8 THR HA . 34349 1 69 . 1 . 1 8 8 THR HB H 1 4.600 0.000 . 1 . . . . A 8 THR HB . 34349 1 70 . 1 . 1 8 8 THR HG21 H 1 1.323 0.000 . 1 . . . . A 8 THR HG21 . 34349 1 71 . 1 . 1 8 8 THR HG22 H 1 1.323 0.000 . 1 . . . . A 8 THR HG22 . 34349 1 72 . 1 . 1 8 8 THR HG23 H 1 1.323 0.000 . 1 . . . . A 8 THR HG23 . 34349 1 73 . 1 . 1 8 8 THR CA C 13 59.810 0.000 . 1 . . . . A 8 THR CA . 34349 1 74 . 1 . 1 8 8 THR CB C 13 67.786 0.000 . 1 . . . . A 8 THR CB . 34349 1 75 . 1 . 1 8 8 THR CG2 C 13 19.742 0.000 . 1 . . . . A 8 THR CG2 . 34349 1 76 . 1 . 1 9 9 CYS H H 1 8.694 0.000 . 1 . . . . A 9 CYS H . 34349 1 77 . 1 . 1 9 9 CYS HA H 1 4.130 0.000 . 1 . . . . A 9 CYS HA . 34349 1 78 . 1 . 1 9 9 CYS HB2 H 1 2.658 0.000 . 1 . . . . A 9 CYS HB2 . 34349 1 79 . 1 . 1 9 9 CYS HB3 H 1 2.853 0.000 . 1 . . . . A 9 CYS HB3 . 34349 1 80 . 1 . 1 9 9 CYS CA C 13 56.452 0.000 . 1 . . . . A 9 CYS CA . 34349 1 81 . 1 . 1 9 9 CYS CB C 13 36.889 0.000 . 1 . . . . A 9 CYS CB . 34349 1 82 . 1 . 1 9 9 CYS N N 15 120.196 0.000 . 1 . . . . A 9 CYS N . 34349 1 83 . 1 . 1 10 10 GLN H H 1 8.730 0.000 . 1 . . . . A 10 GLN H . 34349 1 84 . 1 . 1 10 10 GLN HA H 1 4.175 0.000 . 1 . . . . A 10 GLN HA . 34349 1 85 . 1 . 1 10 10 GLN HB2 H 1 2.062 0.000 . 1 . . . . A 10 GLN HB2 . 34349 1 86 . 1 . 1 10 10 GLN HB3 H 1 2.016 0.000 . 1 . . . . A 10 GLN HB3 . 34349 1 87 . 1 . 1 10 10 GLN HG2 H 1 2.491 0.000 . 1 . . . . A 10 GLN HG2 . 34349 1 88 . 1 . 1 10 10 GLN HG3 H 1 2.385 0.000 . 1 . . . . A 10 GLN HG3 . 34349 1 89 . 1 . 1 10 10 GLN HE21 H 1 6.788 0.000 . 1 . . . . A 10 GLN HE21 . 34349 1 90 . 1 . 1 10 10 GLN HE22 H 1 7.613 0.000 . 1 . . . . A 10 GLN HE22 . 34349 1 91 . 1 . 1 10 10 GLN CA C 13 56.157 0.000 . 1 . . . . A 10 GLN CA . 34349 1 92 . 1 . 1 10 10 GLN CB C 13 25.412 0.000 . 1 . . . . A 10 GLN CB . 34349 1 93 . 1 . 1 10 10 GLN CG C 13 31.367 0.000 . 1 . . . . A 10 GLN CG . 34349 1 94 . 1 . 1 10 10 GLN N N 15 118.185 0.000 . 1 . . . . A 10 GLN N . 34349 1 95 . 1 . 1 10 10 GLN NE2 N 15 111.884 0.000 . 1 . . . . A 10 GLN NE2 . 34349 1 96 . 1 . 1 11 11 ASP H H 1 8.051 0.000 . 1 . . . . A 11 ASP H . 34349 1 97 . 1 . 1 11 11 ASP HA H 1 4.411 0.000 . 1 . . . . A 11 ASP HA . 34349 1 98 . 1 . 1 11 11 ASP HB2 H 1 2.941 0.000 . 1 . . . . A 11 ASP HB2 . 34349 1 99 . 1 . 1 11 11 ASP HB3 H 1 2.730 0.000 . 1 . . . . A 11 ASP HB3 . 34349 1 100 . 1 . 1 11 11 ASP CA C 13 54.253 0.000 . 1 . . . . A 11 ASP CA . 34349 1 101 . 1 . 1 11 11 ASP CB C 13 37.628 0.000 . 1 . . . . A 11 ASP CB . 34349 1 102 . 1 . 1 11 11 ASP N N 15 121.398 0.000 . 1 . . . . A 11 ASP N . 34349 1 103 . 1 . 1 12 12 LYS H H 1 7.324 0.000 . 1 . . . . A 12 LYS H . 34349 1 104 . 1 . 1 12 12 LYS HA H 1 4.402 0.000 . 1 . . . . A 12 LYS HA . 34349 1 105 . 1 . 1 12 12 LYS HB2 H 1 1.748 0.000 . 1 . . . . A 12 LYS HB2 . 34349 1 106 . 1 . 1 12 12 LYS HB3 H 1 2.040 0.000 . 1 . . . . A 12 LYS HB3 . 34349 1 107 . 1 . 1 12 12 LYS HG2 H 1 1.396 0.000 . 1 . . . . A 12 LYS HG2 . 34349 1 108 . 1 . 1 12 12 LYS HG3 H 1 1.507 0.000 . 1 . . . . A 12 LYS HG3 . 34349 1 109 . 1 . 1 12 12 LYS HD2 H 1 1.553 0.000 . 1 . . . . A 12 LYS HD2 . 34349 1 110 . 1 . 1 12 12 LYS HD3 H 1 1.553 0.000 . 1 . . . . A 12 LYS HD3 . 34349 1 111 . 1 . 1 12 12 LYS HE2 H 1 2.797 0.000 . 1 . . . . A 12 LYS HE2 . 34349 1 112 . 1 . 1 12 12 LYS HE3 H 1 2.891 0.000 . 1 . . . . A 12 LYS HE3 . 34349 1 113 . 1 . 1 12 12 LYS CA C 13 52.065 0.000 . 1 . . . . A 12 LYS CA . 34349 1 114 . 1 . 1 12 12 LYS CB C 13 29.022 0.000 . 1 . . . . A 12 LYS CB . 34349 1 115 . 1 . 1 12 12 LYS CG C 13 21.697 0.000 . 1 . . . . A 12 LYS CG . 34349 1 116 . 1 . 1 12 12 LYS CD C 13 25.464 0.000 . 1 . . . . A 12 LYS CD . 34349 1 117 . 1 . 1 12 12 LYS CE C 13 39.011 0.000 . 1 . . . . A 12 LYS CE . 34349 1 118 . 1 . 1 12 12 LYS N N 15 116.430 0.000 . 1 . . . . A 12 LYS N . 34349 1 119 . 1 . 1 13 13 GLY H H 1 7.832 0.000 . 1 . . . . A 13 GLY H . 34349 1 120 . 1 . 1 13 13 GLY HA2 H 1 4.172 0.000 . 1 . . . . A 13 GLY HA2 . 34349 1 121 . 1 . 1 13 13 GLY HA3 H 1 3.800 0.000 . 1 . . . . A 13 GLY HA3 . 34349 1 122 . 1 . 1 13 13 GLY CA C 13 43.088 0.000 . 1 . . . . A 13 GLY CA . 34349 1 123 . 1 . 1 13 13 GLY N N 15 107.673 0.000 . 1 . . . . A 13 GLY N . 34349 1 124 . 1 . 1 14 14 GLY H H 1 7.865 0.000 . 1 . . . . A 14 GLY H . 34349 1 125 . 1 . 1 14 14 GLY HA2 H 1 4.374 0.000 . 1 . . . . A 14 GLY HA2 . 34349 1 126 . 1 . 1 14 14 GLY HA3 H 1 3.221 0.000 . 1 . . . . A 14 GLY HA3 . 34349 1 127 . 1 . 1 14 14 GLY CA C 13 41.200 0.000 . 1 . . . . A 14 GLY CA . 34349 1 128 . 1 . 1 14 14 GLY N N 15 106.909 0.000 . 1 . . . . A 14 GLY N . 34349 1 129 . 1 . 1 15 15 HIS H H 1 8.577 0.000 . 1 . . . . A 15 HIS H . 34349 1 130 . 1 . 1 15 15 HIS HA H 1 4.806 0.000 . 1 . . . . A 15 HIS HA . 34349 1 131 . 1 . 1 15 15 HIS HB2 H 1 2.945 0.000 . 1 . . . . A 15 HIS HB2 . 34349 1 132 . 1 . 1 15 15 HIS HB3 H 1 3.153 0.000 . 1 . . . . A 15 HIS HB3 . 34349 1 133 . 1 . 1 15 15 HIS HD2 H 1 7.150 0.000 . 1 . . . . A 15 HIS HD2 . 34349 1 134 . 1 . 1 15 15 HIS HE1 H 1 8.577 0.000 . 1 . . . . A 15 HIS HE1 . 34349 1 135 . 1 . 1 15 15 HIS CA C 13 51.219 0.000 . 1 . . . . A 15 HIS CA . 34349 1 136 . 1 . 1 15 15 HIS CB C 13 28.461 0.000 . 1 . . . . A 15 HIS CB . 34349 1 137 . 1 . 1 15 15 HIS CD2 C 13 117.434 0.000 . 1 . . . . A 15 HIS CD2 . 34349 1 138 . 1 . 1 15 15 HIS CE1 C 13 133.682 0.000 . 1 . . . . A 15 HIS CE1 . 34349 1 139 . 1 . 1 15 15 HIS N N 15 114.486 0.000 . 1 . . . . A 15 HIS N . 34349 1 140 . 1 . 1 16 16 CYS H H 1 9.140 0.000 . 1 . . . . A 16 CYS H . 34349 1 141 . 1 . 1 16 16 CYS HA H 1 5.467 0.000 . 1 . . . . A 16 CYS HA . 34349 1 142 . 1 . 1 16 16 CYS HB2 H 1 3.199 0.000 . 1 . . . . A 16 CYS HB2 . 34349 1 143 . 1 . 1 16 16 CYS HB3 H 1 3.322 0.000 . 1 . . . . A 16 CYS HB3 . 34349 1 144 . 1 . 1 16 16 CYS CA C 13 54.951 0.000 . 1 . . . . A 16 CYS CA . 34349 1 145 . 1 . 1 16 16 CYS CB C 13 41.904 0.000 . 1 . . . . A 16 CYS CB . 34349 1 146 . 1 . 1 16 16 CYS N N 15 124.895 0.000 . 1 . . . . A 16 CYS N . 34349 1 147 . 1 . 1 17 17 VAL H H 1 9.583 0.000 . 1 . . . . A 17 VAL H . 34349 1 148 . 1 . 1 17 17 VAL HA H 1 4.676 0.000 . 1 . . . . A 17 VAL HA . 34349 1 149 . 1 . 1 17 17 VAL HB H 1 2.014 0.000 . 1 . . . . A 17 VAL HB . 34349 1 150 . 1 . 1 17 17 VAL HG11 H 1 0.858 0.000 . 1 . . . . A 17 VAL HG11 . 34349 1 151 . 1 . 1 17 17 VAL HG12 H 1 0.858 0.000 . 1 . . . . A 17 VAL HG12 . 34349 1 152 . 1 . 1 17 17 VAL HG13 H 1 0.858 0.000 . 1 . . . . A 17 VAL HG13 . 34349 1 153 . 1 . 1 17 17 VAL HG21 H 1 0.859 0.000 . 1 . . . . A 17 VAL HG21 . 34349 1 154 . 1 . 1 17 17 VAL HG22 H 1 0.859 0.000 . 1 . . . . A 17 VAL HG22 . 34349 1 155 . 1 . 1 17 17 VAL HG23 H 1 0.859 0.000 . 1 . . . . A 17 VAL HG23 . 34349 1 156 . 1 . 1 17 17 VAL CA C 13 56.602 0.000 . 1 . . . . A 17 VAL CA . 34349 1 157 . 1 . 1 17 17 VAL CB C 13 32.552 0.000 . 1 . . . . A 17 VAL CB . 34349 1 158 . 1 . 1 17 17 VAL CG1 C 13 16.711 0.000 . 1 . . . . A 17 VAL CG1 . 34349 1 159 . 1 . 1 17 17 VAL CG2 C 13 16.711 0.000 . 1 . . . . A 17 VAL CG2 . 34349 1 160 . 1 . 1 17 17 VAL N N 15 120.699 0.000 . 1 . . . . A 17 VAL N . 34349 1 161 . 1 . 1 18 18 SER H H 1 7.315 0.000 . 1 . . . . A 18 SER H . 34349 1 162 . 1 . 1 18 18 SER HA H 1 2.203 0.000 . 1 . . . . A 18 SER HA . 34349 1 163 . 1 . 1 18 18 SER HB2 H 1 2.844 0.000 . 1 . . . . A 18 SER HB2 . 34349 1 164 . 1 . 1 18 18 SER HB3 H 1 3.437 0.000 . 1 . . . . A 18 SER HB3 . 34349 1 165 . 1 . 1 18 18 SER CA C 13 52.882 0.000 . 1 . . . . A 18 SER CA . 34349 1 166 . 1 . 1 18 18 SER CB C 13 59.715 0.000 . 1 . . . . A 18 SER CB . 34349 1 167 . 1 . 1 18 18 SER N N 15 119.344 0.000 . 1 . . . . A 18 SER N . 34349 1 168 . 1 . 1 19 19 PRO HA H 1 4.404 0.000 . 1 . . . . A 19 PRO HA . 34349 1 169 . 1 . 1 19 19 PRO HB2 H 1 2.343 0.000 . 1 . . . . A 19 PRO HB2 . 34349 1 170 . 1 . 1 19 19 PRO HB3 H 1 2.343 0.000 . 1 . . . . A 19 PRO HB3 . 34349 1 171 . 1 . 1 19 19 PRO HG2 H 1 1.811 0.000 . 1 . . . . A 19 PRO HG2 . 34349 1 172 . 1 . 1 19 19 PRO HG3 H 1 1.812 0.000 . 1 . . . . A 19 PRO HG3 . 34349 1 173 . 1 . 1 19 19 PRO HD2 H 1 3.255 0.000 . 1 . . . . A 19 PRO HD2 . 34349 1 174 . 1 . 1 19 19 PRO HD3 H 1 2.725 0.000 . 1 . . . . A 19 PRO HD3 . 34349 1 175 . 1 . 1 19 19 PRO CA C 13 61.521 0.000 . 1 . . . . A 19 PRO CA . 34349 1 176 . 1 . 1 19 19 PRO CB C 13 29.101 0.000 . 1 . . . . A 19 PRO CB . 34349 1 177 . 1 . 1 19 19 PRO CG C 13 24.745 0.000 . 1 . . . . A 19 PRO CG . 34349 1 178 . 1 . 1 19 19 PRO CD C 13 47.381 0.000 . 1 . . . . A 19 PRO CD . 34349 1 179 . 1 . 1 20 20 LYS H H 1 7.548 0.000 . 1 . . . . A 20 LYS H . 34349 1 180 . 1 . 1 20 20 LYS HA H 1 4.063 0.000 . 1 . . . . A 20 LYS HA . 34349 1 181 . 1 . 1 20 20 LYS HB2 H 1 1.508 0.000 . 1 . . . . A 20 LYS HB2 . 34349 1 182 . 1 . 1 20 20 LYS HB3 H 1 1.803 0.000 . 1 . . . . A 20 LYS HB3 . 34349 1 183 . 1 . 1 20 20 LYS HG2 H 1 1.313 0.000 . 1 . . . . A 20 LYS HG2 . 34349 1 184 . 1 . 1 20 20 LYS HG3 H 1 1.313 0.000 . 1 . . . . A 20 LYS HG3 . 34349 1 185 . 1 . 1 20 20 LYS HD2 H 1 1.588 0.000 . 1 . . . . A 20 LYS HD2 . 34349 1 186 . 1 . 1 20 20 LYS HD3 H 1 1.588 0.000 . 1 . . . . A 20 LYS HD3 . 34349 1 187 . 1 . 1 20 20 LYS HE2 H 1 2.922 0.000 . 1 . . . . A 20 LYS HE2 . 34349 1 188 . 1 . 1 20 20 LYS HE3 H 1 2.922 0.000 . 1 . . . . A 20 LYS HE3 . 34349 1 189 . 1 . 1 20 20 LYS CA C 13 54.024 0.000 . 1 . . . . A 20 LYS CA . 34349 1 190 . 1 . 1 20 20 LYS CB C 13 29.769 0.000 . 1 . . . . A 20 LYS CB . 34349 1 191 . 1 . 1 20 20 LYS CG C 13 22.492 0.000 . 1 . . . . A 20 LYS CG . 34349 1 192 . 1 . 1 20 20 LYS CD C 13 26.053 0.000 . 1 . . . . A 20 LYS CD . 34349 1 193 . 1 . 1 20 20 LYS CE C 13 39.096 0.000 . 1 . . . . A 20 LYS CE . 34349 1 194 . 1 . 1 20 20 LYS N N 15 115.422 0.000 . 1 . . . . A 20 LYS N . 34349 1 195 . 1 . 1 21 21 ILE H H 1 7.619 0.000 . 1 . . . . A 21 ILE H . 34349 1 196 . 1 . 1 21 21 ILE HA H 1 4.027 0.000 . 1 . . . . A 21 ILE HA . 34349 1 197 . 1 . 1 21 21 ILE HB H 1 1.885 0.000 . 1 . . . . A 21 ILE HB . 34349 1 198 . 1 . 1 21 21 ILE HG12 H 1 1.178 0.000 . 1 . . . . A 21 ILE HG12 . 34349 1 199 . 1 . 1 21 21 ILE HG13 H 1 1.231 0.000 . 1 . . . . A 21 ILE HG13 . 34349 1 200 . 1 . 1 21 21 ILE HG21 H 1 0.767 0.000 . 1 . . . . A 21 ILE HG21 . 34349 1 201 . 1 . 1 21 21 ILE HG22 H 1 0.767 0.000 . 1 . . . . A 21 ILE HG22 . 34349 1 202 . 1 . 1 21 21 ILE HG23 H 1 0.767 0.000 . 1 . . . . A 21 ILE HG23 . 34349 1 203 . 1 . 1 21 21 ILE HD11 H 1 0.685 0.000 . 1 . . . . A 21 ILE HD11 . 34349 1 204 . 1 . 1 21 21 ILE HD12 H 1 0.685 0.000 . 1 . . . . A 21 ILE HD12 . 34349 1 205 . 1 . 1 21 21 ILE HD13 H 1 0.685 0.000 . 1 . . . . A 21 ILE HD13 . 34349 1 206 . 1 . 1 21 21 ILE CA C 13 56.193 0.000 . 1 . . . . A 21 ILE CA . 34349 1 207 . 1 . 1 21 21 ILE CB C 13 35.238 0.000 . 1 . . . . A 21 ILE CB . 34349 1 208 . 1 . 1 21 21 ILE CG1 C 13 24.566 0.000 . 1 . . . . A 21 ILE CG1 . 34349 1 209 . 1 . 1 21 21 ILE CG2 C 13 14.506 0.000 . 1 . . . . A 21 ILE CG2 . 34349 1 210 . 1 . 1 21 21 ILE CD1 C 13 8.172 0.000 . 1 . . . . A 21 ILE CD1 . 34349 1 211 . 1 . 1 21 21 ILE N N 15 121.948 0.000 . 1 . . . . A 21 ILE N . 34349 1 212 . 1 . 1 22 22 ARG H H 1 8.288 0.000 . 1 . . . . A 22 ARG H . 34349 1 213 . 1 . 1 22 22 ARG HA H 1 4.248 0.000 . 1 . . . . A 22 ARG HA . 34349 1 214 . 1 . 1 22 22 ARG HB2 H 1 1.702 0.000 . 1 . . . . A 22 ARG HB2 . 34349 1 215 . 1 . 1 22 22 ARG HB3 H 1 1.702 0.000 . 1 . . . . A 22 ARG HB3 . 34349 1 216 . 1 . 1 22 22 ARG HG2 H 1 1.578 0.000 . 1 . . . . A 22 ARG HG2 . 34349 1 217 . 1 . 1 22 22 ARG HG3 H 1 1.448 0.000 . 1 . . . . A 22 ARG HG3 . 34349 1 218 . 1 . 1 22 22 ARG HD2 H 1 3.143 0.000 . 1 . . . . A 22 ARG HD2 . 34349 1 219 . 1 . 1 22 22 ARG HD3 H 1 3.143 0.000 . 1 . . . . A 22 ARG HD3 . 34349 1 220 . 1 . 1 22 22 ARG HE H 1 7.147 0.000 . 1 . . . . A 22 ARG HE . 34349 1 221 . 1 . 1 22 22 ARG CA C 13 52.610 0.000 . 1 . . . . A 22 ARG CA . 34349 1 222 . 1 . 1 22 22 ARG CB C 13 27.383 0.000 . 1 . . . . A 22 ARG CB . 34349 1 223 . 1 . 1 22 22 ARG CG C 13 24.312 0.000 . 1 . . . . A 22 ARG CG . 34349 1 224 . 1 . 1 22 22 ARG CD C 13 40.521 0.000 . 1 . . . . A 22 ARG CD . 34349 1 225 . 1 . 1 22 22 ARG N N 15 125.989 0.000 . 1 . . . . A 22 ARG N . 34349 1 226 . 1 . 1 23 23 CYS H H 1 8.833 0.000 . 1 . . . . A 23 CYS H . 34349 1 227 . 1 . 1 23 23 CYS HA H 1 4.730 0.000 . 1 . . . . A 23 CYS HA . 34349 1 228 . 1 . 1 23 23 CYS HB2 H 1 2.662 0.000 . 1 . . . . A 23 CYS HB2 . 34349 1 229 . 1 . 1 23 23 CYS HB3 H 1 3.121 0.000 . 1 . . . . A 23 CYS HB3 . 34349 1 230 . 1 . 1 23 23 CYS CA C 13 52.326 0.000 . 1 . . . . A 23 CYS CA . 34349 1 231 . 1 . 1 23 23 CYS CB C 13 38.606 0.000 . 1 . . . . A 23 CYS CB . 34349 1 232 . 1 . 1 23 23 CYS N N 15 124.897 0.000 . 1 . . . . A 23 CYS N . 34349 1 233 . 1 . 1 24 24 LEU H H 1 8.865 0.000 . 1 . . . . A 24 LEU H . 34349 1 234 . 1 . 1 24 24 LEU HA H 1 4.225 0.000 . 1 . . . . A 24 LEU HA . 34349 1 235 . 1 . 1 24 24 LEU HB2 H 1 1.567 0.000 . 1 . . . . A 24 LEU HB2 . 34349 1 236 . 1 . 1 24 24 LEU HB3 H 1 1.648 0.000 . 1 . . . . A 24 LEU HB3 . 34349 1 237 . 1 . 1 24 24 LEU HG H 1 1.647 0.000 . 1 . . . . A 24 LEU HG . 34349 1 238 . 1 . 1 24 24 LEU HD11 H 1 0.824 0.000 . 1 . . . . A 24 LEU HD11 . 34349 1 239 . 1 . 1 24 24 LEU HD12 H 1 0.824 0.000 . 1 . . . . A 24 LEU HD12 . 34349 1 240 . 1 . 1 24 24 LEU HD13 H 1 0.824 0.000 . 1 . . . . A 24 LEU HD13 . 34349 1 241 . 1 . 1 24 24 LEU HD21 H 1 0.897 0.000 . 1 . . . . A 24 LEU HD21 . 34349 1 242 . 1 . 1 24 24 LEU HD22 H 1 0.897 0.000 . 1 . . . . A 24 LEU HD22 . 34349 1 243 . 1 . 1 24 24 LEU HD23 H 1 0.897 0.000 . 1 . . . . A 24 LEU HD23 . 34349 1 244 . 1 . 1 24 24 LEU CA C 13 54.610 0.000 . 1 . . . . A 24 LEU CA . 34349 1 245 . 1 . 1 24 24 LEU CB C 13 39.205 0.000 . 1 . . . . A 24 LEU CB . 34349 1 246 . 1 . 1 24 24 LEU CG C 13 24.597 0.000 . 1 . . . . A 24 LEU CG . 34349 1 247 . 1 . 1 24 24 LEU CD1 C 13 22.146 0.000 . 1 . . . . A 24 LEU CD1 . 34349 1 248 . 1 . 1 24 24 LEU CD2 C 13 20.566 0.000 . 1 . . . . A 24 LEU CD2 . 34349 1 249 . 1 . 1 24 24 LEU N N 15 128.735 0.000 . 1 . . . . A 24 LEU N . 34349 1 250 . 1 . 1 25 25 GLU H H 1 7.726 0.000 . 1 . . . . A 25 GLU H . 34349 1 251 . 1 . 1 25 25 GLU HA H 1 4.559 0.000 . 1 . . . . A 25 GLU HA . 34349 1 252 . 1 . 1 25 25 GLU HB2 H 1 1.945 0.000 . 1 . . . . A 25 GLU HB2 . 34349 1 253 . 1 . 1 25 25 GLU HB3 H 1 1.945 0.000 . 1 . . . . A 25 GLU HB3 . 34349 1 254 . 1 . 1 25 25 GLU HG2 H 1 2.259 0.000 . 1 . . . . A 25 GLU HG2 . 34349 1 255 . 1 . 1 25 25 GLU HG3 H 1 2.335 0.000 . 1 . . . . A 25 GLU HG3 . 34349 1 256 . 1 . 1 25 25 GLU CA C 13 52.701 0.000 . 1 . . . . A 25 GLU CA . 34349 1 257 . 1 . 1 25 25 GLU CB C 13 27.905 0.000 . 1 . . . . A 25 GLU CB . 34349 1 258 . 1 . 1 25 25 GLU CG C 13 31.640 0.000 . 1 . . . . A 25 GLU CG . 34349 1 259 . 1 . 1 25 25 GLU N N 15 117.911 0.000 . 1 . . . . A 25 GLU N . 34349 1 260 . 1 . 1 26 26 GLU H H 1 8.893 0.000 . 1 . . . . A 26 GLU H . 34349 1 261 . 1 . 1 26 26 GLU HA H 1 4.694 0.000 . 1 . . . . A 26 GLU HA . 34349 1 262 . 1 . 1 26 26 GLU HB2 H 1 1.944 0.000 . 1 . . . . A 26 GLU HB2 . 34349 1 263 . 1 . 1 26 26 GLU HB3 H 1 2.091 0.000 . 1 . . . . A 26 GLU HB3 . 34349 1 264 . 1 . 1 26 26 GLU HG2 H 1 2.274 0.000 . 1 . . . . A 26 GLU HG2 . 34349 1 265 . 1 . 1 26 26 GLU HG3 H 1 2.368 0.000 . 1 . . . . A 26 GLU HG3 . 34349 1 266 . 1 . 1 26 26 GLU CA C 13 53.888 0.000 . 1 . . . . A 26 GLU CA . 34349 1 267 . 1 . 1 26 26 GLU CB C 13 27.933 0.000 . 1 . . . . A 26 GLU CB . 34349 1 268 . 1 . 1 26 26 GLU CG C 13 32.989 0.000 . 1 . . . . A 26 GLU CG . 34349 1 269 . 1 . 1 26 26 GLU N N 15 127.199 0.000 . 1 . . . . A 26 GLU N . 34349 1 270 . 1 . 1 27 27 GLN H H 1 8.369 0.000 . 1 . . . . A 27 GLN H . 34349 1 271 . 1 . 1 27 27 GLN HA H 1 4.685 0.000 . 1 . . . . A 27 GLN HA . 34349 1 272 . 1 . 1 27 27 GLN HB2 H 1 1.859 0.000 . 1 . . . . A 27 GLN HB2 . 34349 1 273 . 1 . 1 27 27 GLN HB3 H 1 1.859 0.000 . 1 . . . . A 27 GLN HB3 . 34349 1 274 . 1 . 1 27 27 GLN HG2 H 1 2.143 0.000 . 1 . . . . A 27 GLN HG2 . 34349 1 275 . 1 . 1 27 27 GLN HG3 H 1 1.942 0.000 . 1 . . . . A 27 GLN HG3 . 34349 1 276 . 1 . 1 27 27 GLN HE21 H 1 6.638 0.000 . 1 . . . . A 27 GLN HE21 . 34349 1 277 . 1 . 1 27 27 GLN HE22 H 1 7.185 0.000 . 1 . . . . A 27 GLN HE22 . 34349 1 278 . 1 . 1 27 27 GLN CA C 13 50.849 0.000 . 1 . . . . A 27 GLN CA . 34349 1 279 . 1 . 1 27 27 GLN CB C 13 24.767 0.000 . 1 . . . . A 27 GLN CB . 34349 1 280 . 1 . 1 27 27 GLN CG C 13 30.815 0.000 . 1 . . . . A 27 GLN CG . 34349 1 281 . 1 . 1 27 27 GLN N N 15 120.281 0.000 . 1 . . . . A 27 GLN N . 34349 1 282 . 1 . 1 28 28 LEU H H 1 8.405 0.000 . 1 . . . . A 28 LEU H . 34349 1 283 . 1 . 1 28 28 LEU HA H 1 4.340 0.000 . 1 . . . . A 28 LEU HA . 34349 1 284 . 1 . 1 28 28 LEU HB2 H 1 1.496 0.000 . 1 . . . . A 28 LEU HB2 . 34349 1 285 . 1 . 1 28 28 LEU HB3 H 1 1.596 0.000 . 1 . . . . A 28 LEU HB3 . 34349 1 286 . 1 . 1 28 28 LEU HG H 1 1.601 0.000 . 1 . . . . A 28 LEU HG . 34349 1 287 . 1 . 1 28 28 LEU HD11 H 1 0.857 0.000 . 1 . . . . A 28 LEU HD11 . 34349 1 288 . 1 . 1 28 28 LEU HD12 H 1 0.857 0.000 . 1 . . . . A 28 LEU HD12 . 34349 1 289 . 1 . 1 28 28 LEU HD13 H 1 0.857 0.000 . 1 . . . . A 28 LEU HD13 . 34349 1 290 . 1 . 1 28 28 LEU HD21 H 1 0.905 0.000 . 1 . . . . A 28 LEU HD21 . 34349 1 291 . 1 . 1 28 28 LEU HD22 H 1 0.905 0.000 . 1 . . . . A 28 LEU HD22 . 34349 1 292 . 1 . 1 28 28 LEU HD23 H 1 0.905 0.000 . 1 . . . . A 28 LEU HD23 . 34349 1 293 . 1 . 1 28 28 LEU CA C 13 52.720 0.000 . 1 . . . . A 28 LEU CA . 34349 1 294 . 1 . 1 28 28 LEU CB C 13 39.386 0.000 . 1 . . . . A 28 LEU CB . 34349 1 295 . 1 . 1 28 28 LEU CG C 13 24.321 0.000 . 1 . . . . A 28 LEU CG . 34349 1 296 . 1 . 1 28 28 LEU CD1 C 13 20.851 0.000 . 1 . . . . A 28 LEU CD1 . 34349 1 297 . 1 . 1 28 28 LEU CD2 C 13 22.382 0.000 . 1 . . . . A 28 LEU CD2 . 34349 1 298 . 1 . 1 28 28 LEU N N 15 123.928 0.000 . 1 . . . . A 28 LEU N . 34349 1 299 . 1 . 1 29 29 GLY H H 1 7.970 0.000 . 1 . . . . A 29 GLY H . 34349 1 300 . 1 . 1 29 29 GLY HA2 H 1 3.727 0.000 . 1 . . . . A 29 GLY HA2 . 34349 1 301 . 1 . 1 29 29 GLY HA3 H 1 3.969 0.000 . 1 . . . . A 29 GLY HA3 . 34349 1 302 . 1 . 1 29 29 GLY CA C 13 41.907 0.000 . 1 . . . . A 29 GLY CA . 34349 1 303 . 1 . 1 29 29 GLY N N 15 109.915 0.000 . 1 . . . . A 29 GLY N . 34349 1 304 . 1 . 1 30 30 LEU H H 1 8.217 0.000 . 1 . . . . A 30 LEU H . 34349 1 305 . 1 . 1 30 30 LEU HA H 1 4.542 0.000 . 1 . . . . A 30 LEU HA . 34349 1 306 . 1 . 1 30 30 LEU HB2 H 1 1.585 0.000 . 1 . . . . A 30 LEU HB2 . 34349 1 307 . 1 . 1 30 30 LEU HB3 H 1 1.498 0.000 . 1 . . . . A 30 LEU HB3 . 34349 1 308 . 1 . 1 30 30 LEU HG H 1 1.583 0.000 . 1 . . . . A 30 LEU HG . 34349 1 309 . 1 . 1 30 30 LEU HD11 H 1 0.853 0.000 . 1 . . . . A 30 LEU HD11 . 34349 1 310 . 1 . 1 30 30 LEU HD12 H 1 0.853 0.000 . 1 . . . . A 30 LEU HD12 . 34349 1 311 . 1 . 1 30 30 LEU HD13 H 1 0.853 0.000 . 1 . . . . A 30 LEU HD13 . 34349 1 312 . 1 . 1 30 30 LEU HD21 H 1 0.854 0.000 . 1 . . . . A 30 LEU HD21 . 34349 1 313 . 1 . 1 30 30 LEU HD22 H 1 0.854 0.000 . 1 . . . . A 30 LEU HD22 . 34349 1 314 . 1 . 1 30 30 LEU HD23 H 1 0.854 0.000 . 1 . . . . A 30 LEU HD23 . 34349 1 315 . 1 . 1 30 30 LEU CA C 13 52.713 0.000 . 1 . . . . A 30 LEU CA . 34349 1 316 . 1 . 1 30 30 LEU CB C 13 41.178 0.000 . 1 . . . . A 30 LEU CB . 34349 1 317 . 1 . 1 30 30 LEU N N 15 121.719 0.000 . 1 . . . . A 30 LEU N . 34349 1 318 . 1 . 1 31 31 CYS H H 1 8.975 0.000 . 1 . . . . A 31 CYS H . 34349 1 319 . 1 . 1 31 31 CYS HA H 1 5.037 0.000 . 1 . . . . A 31 CYS HA . 34349 1 320 . 1 . 1 31 31 CYS HB2 H 1 3.582 0.000 . 1 . . . . A 31 CYS HB2 . 34349 1 321 . 1 . 1 31 31 CYS HB3 H 1 2.884 0.000 . 1 . . . . A 31 CYS HB3 . 34349 1 322 . 1 . 1 31 31 CYS CA C 13 51.804 0.000 . 1 . . . . A 31 CYS CA . 34349 1 323 . 1 . 1 31 31 CYS CB C 13 40.828 0.000 . 1 . . . . A 31 CYS CB . 34349 1 324 . 1 . 1 31 31 CYS N N 15 123.400 0.000 . 1 . . . . A 31 CYS N . 34349 1 325 . 1 . 1 32 32 PRO HA H 1 4.233 0.000 . 1 . . . . A 32 PRO HA . 34349 1 326 . 1 . 1 32 32 PRO HB2 H 1 1.797 0.000 . 1 . . . . A 32 PRO HB2 . 34349 1 327 . 1 . 1 32 32 PRO HB3 H 1 2.167 0.000 . 1 . . . . A 32 PRO HB3 . 34349 1 328 . 1 . 1 32 32 PRO HG2 H 1 1.970 0.000 . 1 . . . . A 32 PRO HG2 . 34349 1 329 . 1 . 1 32 32 PRO HG3 H 1 1.800 0.000 . 1 . . . . A 32 PRO HG3 . 34349 1 330 . 1 . 1 32 32 PRO HD2 H 1 3.859 0.000 . 1 . . . . A 32 PRO HD2 . 34349 1 331 . 1 . 1 32 32 PRO HD3 H 1 3.775 0.000 . 1 . . . . A 32 PRO HD3 . 34349 1 332 . 1 . 1 32 32 PRO CA C 13 62.208 0.000 . 1 . . . . A 32 PRO CA . 34349 1 333 . 1 . 1 32 32 PRO CB C 13 29.423 0.000 . 1 . . . . A 32 PRO CB . 34349 1 334 . 1 . 1 32 32 PRO CG C 13 24.741 0.000 . 1 . . . . A 32 PRO CG . 34349 1 335 . 1 . 1 32 32 PRO CD C 13 48.077 0.000 . 1 . . . . A 32 PRO CD . 34349 1 336 . 1 . 1 33 33 LEU H H 1 7.223 0.000 . 1 . . . . A 33 LEU H . 34349 1 337 . 1 . 1 33 33 LEU HA H 1 4.474 0.000 . 1 . . . . A 33 LEU HA . 34349 1 338 . 1 . 1 33 33 LEU HB2 H 1 0.397 0.000 . 1 . . . . A 33 LEU HB2 . 34349 1 339 . 1 . 1 33 33 LEU HB3 H 1 0.857 0.000 . 1 . . . . A 33 LEU HB3 . 34349 1 340 . 1 . 1 33 33 LEU HG H 1 0.974 0.000 . 1 . . . . A 33 LEU HG . 34349 1 341 . 1 . 1 33 33 LEU HD11 H 1 0.588 0.000 . 1 . . . . A 33 LEU HD11 . 34349 1 342 . 1 . 1 33 33 LEU HD12 H 1 0.588 0.000 . 1 . . . . A 33 LEU HD12 . 34349 1 343 . 1 . 1 33 33 LEU HD13 H 1 0.588 0.000 . 1 . . . . A 33 LEU HD13 . 34349 1 344 . 1 . 1 33 33 LEU HD21 H 1 -0.031 0.000 . 1 . . . . A 33 LEU HD21 . 34349 1 345 . 1 . 1 33 33 LEU HD22 H 1 -0.031 0.000 . 1 . . . . A 33 LEU HD22 . 34349 1 346 . 1 . 1 33 33 LEU HD23 H 1 -0.031 0.000 . 1 . . . . A 33 LEU HD23 . 34349 1 347 . 1 . 1 33 33 LEU CA C 13 50.608 0.000 . 1 . . . . A 33 LEU CA . 34349 1 348 . 1 . 1 33 33 LEU CB C 13 39.226 0.000 . 1 . . . . A 33 LEU CB . 34349 1 349 . 1 . 1 33 33 LEU CG C 13 23.829 0.000 . 1 . . . . A 33 LEU CG . 34349 1 350 . 1 . 1 33 33 LEU CD1 C 13 19.855 0.000 . 1 . . . . A 33 LEU CD1 . 34349 1 351 . 1 . 1 33 33 LEU CD2 C 13 21.947 0.000 . 1 . . . . A 33 LEU CD2 . 34349 1 352 . 1 . 1 33 33 LEU N N 15 117.604 0.000 . 1 . . . . A 33 LEU N . 34349 1 353 . 1 . 1 34 34 LYS H H 1 8.379 0.000 . 1 . . . . A 34 LYS H . 34349 1 354 . 1 . 1 34 34 LYS HA H 1 4.069 0.000 . 1 . . . . A 34 LYS HA . 34349 1 355 . 1 . 1 34 34 LYS HB2 H 1 1.820 0.000 . 1 . . . . A 34 LYS HB2 . 34349 1 356 . 1 . 1 34 34 LYS HB3 H 1 1.820 0.000 . 1 . . . . A 34 LYS HB3 . 34349 1 357 . 1 . 1 34 34 LYS HG2 H 1 1.587 0.000 . 1 . . . . A 34 LYS HG2 . 34349 1 358 . 1 . 1 34 34 LYS HG3 H 1 1.525 0.000 . 1 . . . . A 34 LYS HG3 . 34349 1 359 . 1 . 1 34 34 LYS HD2 H 1 1.729 0.000 . 1 . . . . A 34 LYS HD2 . 34349 1 360 . 1 . 1 34 34 LYS HD3 H 1 1.729 0.000 . 1 . . . . A 34 LYS HD3 . 34349 1 361 . 1 . 1 34 34 LYS HE2 H 1 3.011 0.000 . 1 . . . . A 34 LYS HE2 . 34349 1 362 . 1 . 1 34 34 LYS HE3 H 1 3.011 0.000 . 1 . . . . A 34 LYS HE3 . 34349 1 363 . 1 . 1 34 34 LYS CA C 13 55.390 0.000 . 1 . . . . A 34 LYS CA . 34349 1 364 . 1 . 1 34 34 LYS CB C 13 29.792 0.000 . 1 . . . . A 34 LYS CB . 34349 1 365 . 1 . 1 34 34 LYS CG C 13 22.494 0.000 . 1 . . . . A 34 LYS CG . 34349 1 366 . 1 . 1 34 34 LYS CD C 13 26.295 0.000 . 1 . . . . A 34 LYS CD . 34349 1 367 . 1 . 1 34 34 LYS CE C 13 39.239 0.000 . 1 . . . . A 34 LYS CE . 34349 1 368 . 1 . 1 34 34 LYS N N 15 123.515 0.000 . 1 . . . . A 34 LYS N . 34349 1 369 . 1 . 1 35 35 ARG H H 1 8.767 0.000 . 1 . . . . A 35 ARG H . 34349 1 370 . 1 . 1 35 35 ARG HA H 1 3.969 0.000 . 1 . . . . A 35 ARG HA . 34349 1 371 . 1 . 1 35 35 ARG HB2 H 1 2.350 0.000 . 1 . . . . A 35 ARG HB2 . 34349 1 372 . 1 . 1 35 35 ARG HB3 H 1 2.084 0.000 . 1 . . . . A 35 ARG HB3 . 34349 1 373 . 1 . 1 35 35 ARG HG2 H 1 1.665 0.000 . 1 . . . . A 35 ARG HG2 . 34349 1 374 . 1 . 1 35 35 ARG HG3 H 1 1.665 0.000 . 1 . . . . A 35 ARG HG3 . 34349 1 375 . 1 . 1 35 35 ARG HD2 H 1 3.264 0.000 . 1 . . . . A 35 ARG HD2 . 34349 1 376 . 1 . 1 35 35 ARG HD3 H 1 3.264 0.000 . 1 . . . . A 35 ARG HD3 . 34349 1 377 . 1 . 1 35 35 ARG HE H 1 7.251 0.000 . 1 . . . . A 35 ARG HE . 34349 1 378 . 1 . 1 35 35 ARG CA C 13 55.866 0.000 . 1 . . . . A 35 ARG CA . 34349 1 379 . 1 . 1 35 35 ARG CB C 13 25.421 0.000 . 1 . . . . A 35 ARG CB . 34349 1 380 . 1 . 1 35 35 ARG CD C 13 40.553 0.000 . 1 . . . . A 35 ARG CD . 34349 1 381 . 1 . 1 35 35 ARG N N 15 114.549 0.000 . 1 . . . . A 35 ARG N . 34349 1 382 . 1 . 1 36 36 TRP H H 1 7.877 0.000 . 1 . . . . A 36 TRP H . 34349 1 383 . 1 . 1 36 36 TRP HA H 1 4.699 0.000 . 1 . . . . A 36 TRP HA . 34349 1 384 . 1 . 1 36 36 TRP HB2 H 1 3.143 0.000 . 1 . . . . A 36 TRP HB2 . 34349 1 385 . 1 . 1 36 36 TRP HB3 H 1 3.079 0.000 . 1 . . . . A 36 TRP HB3 . 34349 1 386 . 1 . 1 36 36 TRP HD1 H 1 7.340 0.000 . 1 . . . . A 36 TRP HD1 . 34349 1 387 . 1 . 1 36 36 TRP HE1 H 1 10.517 0.000 . 1 . . . . A 36 TRP HE1 . 34349 1 388 . 1 . 1 36 36 TRP HE3 H 1 7.031 0.000 . 1 . . . . A 36 TRP HE3 . 34349 1 389 . 1 . 1 36 36 TRP HZ2 H 1 7.512 0.000 . 1 . . . . A 36 TRP HZ2 . 34349 1 390 . 1 . 1 36 36 TRP HZ3 H 1 7.102 0.000 . 1 . . . . A 36 TRP HZ3 . 34349 1 391 . 1 . 1 36 36 TRP HH2 H 1 7.229 0.000 . 1 . . . . A 36 TRP HH2 . 34349 1 392 . 1 . 1 36 36 TRP CA C 13 56.487 0.000 . 1 . . . . A 36 TRP CA . 34349 1 393 . 1 . 1 36 36 TRP CB C 13 25.590 0.000 . 1 . . . . A 36 TRP CB . 34349 1 394 . 1 . 1 36 36 TRP CD1 C 13 123.950 0.000 . 1 . . . . A 36 TRP CD1 . 34349 1 395 . 1 . 1 36 36 TRP CE3 C 13 117.257 0.000 . 1 . . . . A 36 TRP CE3 . 34349 1 396 . 1 . 1 36 36 TRP CZ2 C 13 112.506 0.000 . 1 . . . . A 36 TRP CZ2 . 34349 1 397 . 1 . 1 36 36 TRP CZ3 C 13 119.695 0.000 . 1 . . . . A 36 TRP CZ3 . 34349 1 398 . 1 . 1 36 36 TRP CH2 C 13 122.039 0.000 . 1 . . . . A 36 TRP CH2 . 34349 1 399 . 1 . 1 36 36 TRP N N 15 121.448 0.000 . 1 . . . . A 36 TRP N . 34349 1 400 . 1 . 1 37 37 THR H H 1 8.871 0.000 . 1 . . . . A 37 THR H . 34349 1 401 . 1 . 1 37 37 THR HA H 1 4.500 0.000 . 1 . . . . A 37 THR HA . 34349 1 402 . 1 . 1 37 37 THR HB H 1 3.887 0.000 . 1 . . . . A 37 THR HB . 34349 1 403 . 1 . 1 37 37 THR HG21 H 1 1.169 0.000 . 1 . . . . A 37 THR HG21 . 34349 1 404 . 1 . 1 37 37 THR HG22 H 1 1.169 0.000 . 1 . . . . A 37 THR HG22 . 34349 1 405 . 1 . 1 37 37 THR HG23 H 1 1.169 0.000 . 1 . . . . A 37 THR HG23 . 34349 1 406 . 1 . 1 37 37 THR CA C 13 59.084 0.000 . 1 . . . . A 37 THR CA . 34349 1 407 . 1 . 1 37 37 THR CB C 13 68.314 0.000 . 1 . . . . A 37 THR CB . 34349 1 408 . 1 . 1 37 37 THR CG2 C 13 19.343 0.000 . 1 . . . . A 37 THR CG2 . 34349 1 409 . 1 . 1 37 37 THR N N 15 118.085 0.000 . 1 . . . . A 37 THR N . 34349 1 410 . 1 . 1 38 38 CYS H H 1 9.105 0.000 . 1 . . . . A 38 CYS H . 34349 1 411 . 1 . 1 38 38 CYS HA H 1 4.776 0.000 . 1 . . . . A 38 CYS HA . 34349 1 412 . 1 . 1 38 38 CYS HB2 H 1 3.471 0.000 . 1 . . . . A 38 CYS HB2 . 34349 1 413 . 1 . 1 38 38 CYS HB3 H 1 2.951 0.000 . 1 . . . . A 38 CYS HB3 . 34349 1 414 . 1 . 1 38 38 CYS CA C 13 52.717 0.000 . 1 . . . . A 38 CYS CA . 34349 1 415 . 1 . 1 38 38 CYS CB C 13 34.726 0.000 . 1 . . . . A 38 CYS CB . 34349 1 416 . 1 . 1 38 38 CYS N N 15 125.478 0.000 . 1 . . . . A 38 CYS N . 34349 1 417 . 1 . 1 39 39 CYS H H 1 9.229 0.000 . 1 . . . . A 39 CYS H . 34349 1 418 . 1 . 1 39 39 CYS HA H 1 5.056 0.000 . 1 . . . . A 39 CYS HA . 34349 1 419 . 1 . 1 39 39 CYS HB2 H 1 3.140 0.000 . 1 . . . . A 39 CYS HB2 . 34349 1 420 . 1 . 1 39 39 CYS HB3 H 1 2.670 0.000 . 1 . . . . A 39 CYS HB3 . 34349 1 421 . 1 . 1 39 39 CYS CA C 13 52.023 0.000 . 1 . . . . A 39 CYS CA . 34349 1 422 . 1 . 1 39 39 CYS CB C 13 41.248 0.000 . 1 . . . . A 39 CYS CB . 34349 1 423 . 1 . 1 39 39 CYS N N 15 129.950 0.000 . 1 . . . . A 39 CYS N . 34349 1 424 . 1 . 1 40 40 LYS H H 1 8.939 0.000 . 1 . . . . A 40 LYS H . 34349 1 425 . 1 . 1 40 40 LYS HA H 1 4.349 0.000 . 1 . . . . A 40 LYS HA . 34349 1 426 . 1 . 1 40 40 LYS HB2 H 1 1.663 0.000 . 1 . . . . A 40 LYS HB2 . 34349 1 427 . 1 . 1 40 40 LYS HB3 H 1 1.739 0.000 . 1 . . . . A 40 LYS HB3 . 34349 1 428 . 1 . 1 40 40 LYS HG2 H 1 1.387 0.000 . 1 . . . . A 40 LYS HG2 . 34349 1 429 . 1 . 1 40 40 LYS HG3 H 1 1.387 0.000 . 1 . . . . A 40 LYS HG3 . 34349 1 430 . 1 . 1 40 40 LYS HD2 H 1 1.613 0.000 . 1 . . . . A 40 LYS HD2 . 34349 1 431 . 1 . 1 40 40 LYS HD3 H 1 1.614 0.000 . 1 . . . . A 40 LYS HD3 . 34349 1 432 . 1 . 1 40 40 LYS HE2 H 1 2.955 0.000 . 1 . . . . A 40 LYS HE2 . 34349 1 433 . 1 . 1 40 40 LYS HE3 H 1 2.954 0.000 . 1 . . . . A 40 LYS HE3 . 34349 1 434 . 1 . 1 40 40 LYS CA C 13 55.355 0.000 . 1 . . . . A 40 LYS CA . 34349 1 435 . 1 . 1 40 40 LYS CB C 13 31.397 0.000 . 1 . . . . A 40 LYS CB . 34349 1 436 . 1 . 1 40 40 LYS CG C 13 22.754 0.000 . 1 . . . . A 40 LYS CG . 34349 1 437 . 1 . 1 40 40 LYS CD C 13 26.626 0.000 . 1 . . . . A 40 LYS CD . 34349 1 438 . 1 . 1 40 40 LYS CE C 13 39.220 0.000 . 1 . . . . A 40 LYS CE . 34349 1 439 . 1 . 1 40 40 LYS N N 15 127.335 0.000 . 1 . . . . A 40 LYS N . 34349 1 440 . 1 . 1 41 41 GLU H H 1 7.892 0.000 . 1 . . . . A 41 GLU H . 34349 1 441 . 1 . 1 41 41 GLU HA H 1 4.559 0.000 . 1 . . . . A 41 GLU HA . 34349 1 442 . 1 . 1 41 41 GLU HB2 H 1 1.900 0.000 . 1 . . . . A 41 GLU HB2 . 34349 1 443 . 1 . 1 41 41 GLU HB3 H 1 2.066 0.000 . 1 . . . . A 41 GLU HB3 . 34349 1 444 . 1 . 1 41 41 GLU HG2 H 1 2.337 0.000 . 1 . . . . A 41 GLU HG2 . 34349 1 445 . 1 . 1 41 41 GLU HG3 H 1 2.261 0.000 . 1 . . . . A 41 GLU HG3 . 34349 1 446 . 1 . 1 41 41 GLU CA C 13 52.701 0.000 . 1 . . . . A 41 GLU CA . 34349 1 447 . 1 . 1 41 41 GLU CB C 13 28.415 0.000 . 1 . . . . A 41 GLU CB . 34349 1 448 . 1 . 1 41 41 GLU CG C 13 31.627 0.000 . 1 . . . . A 41 GLU CG . 34349 1 449 . 1 . 1 41 41 GLU N N 15 118.939 0.000 . 1 . . . . A 41 GLU N . 34349 1 450 . 1 . 1 42 42 ILE H H 1 7.971 0.000 . 1 . . . . A 42 ILE H . 34349 1 451 . 1 . 1 42 42 ILE HA H 1 4.077 0.000 . 1 . . . . A 42 ILE HA . 34349 1 452 . 1 . 1 42 42 ILE HB H 1 1.739 0.000 . 1 . . . . A 42 ILE HB . 34349 1 453 . 1 . 1 42 42 ILE HG12 H 1 1.329 0.000 . 1 . . . . A 42 ILE HG12 . 34349 1 454 . 1 . 1 42 42 ILE HG13 H 1 0.967 0.000 . 1 . . . . A 42 ILE HG13 . 34349 1 455 . 1 . 1 42 42 ILE HG21 H 1 0.802 0.000 . 1 . . . . A 42 ILE HG21 . 34349 1 456 . 1 . 1 42 42 ILE HG22 H 1 0.802 0.000 . 1 . . . . A 42 ILE HG22 . 34349 1 457 . 1 . 1 42 42 ILE HG23 H 1 0.802 0.000 . 1 . . . . A 42 ILE HG23 . 34349 1 458 . 1 . 1 42 42 ILE HD11 H 1 0.779 0.000 . 1 . . . . A 42 ILE HD11 . 34349 1 459 . 1 . 1 42 42 ILE HD12 H 1 0.779 0.000 . 1 . . . . A 42 ILE HD12 . 34349 1 460 . 1 . 1 42 42 ILE HD13 H 1 0.779 0.000 . 1 . . . . A 42 ILE HD13 . 34349 1 461 . 1 . 1 42 42 ILE CA C 13 60.164 0.000 . 1 . . . . A 42 ILE CA . 34349 1 462 . 1 . 1 42 42 ILE CG1 C 13 24.844 0.000 . 1 . . . . A 42 ILE CG1 . 34349 1 463 . 1 . 1 42 42 ILE CG2 C 13 15.663 0.000 . 1 . . . . A 42 ILE CG2 . 34349 1 464 . 1 . 1 42 42 ILE CD1 C 13 11.298 0.000 . 1 . . . . A 42 ILE CD1 . 34349 1 465 . 1 . 1 42 42 ILE N N 15 126.443 0.000 . 1 . . . . A 42 ILE N . 34349 1 stop_ save_