data_25789 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25789 _Entry.Title ; NMR structure of CmPI-II, a serin protease inhibitor isolated from mollusk Cenchitis muricatus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-09-01 _Entry.Accession_date 2015-09-01 _Entry.Last_release_date 2016-07-01 _Entry.Original_release_date 2016-07-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Aymara Cabrera-Munoz . . . . 25789 2 Laritza Rojas . . . . 25789 3 Maday 'Alonso del Rivero Antigua' . . . . 25789 4 'Jose Ricardo' Pires . . . . 25789 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25789 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Cenchritis muricatus' . 25789 'NMR solution structure' . 25789 'non-classical Kazal-inhibitor' . 25789 'protease inhibitor' . 25789 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25789 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 170 25789 '15N chemical shifts' 55 25789 '1H chemical shifts' 270 25789 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2016-07-01 . original BMRB . 25789 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N71 'BMRB Entry Tracking System' 25789 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25789 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26547437 _Citation.Full_citation . _Citation.Title ; (1)H, (13)C and (15)N resonance assignments and secondary structure analysis of CmPI-II, a serine protease inhibitor isolated from marine snail Cenchritis muricatus ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full . _Citation.Journal_volume 10 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 153 _Citation.Page_last 156 _Citation.Year 2016 _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 Aymara Cabrera-Munoz . . . . 25789 1 2 Laritza Rojas . . . . 25789 1 3 Maday 'Alonso del Rivero Antigua' . . . . 25789 1 4 'Jose Ricardo' Pires . . . . 25789 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25789 _Assembly.ID 1 _Assembly.Name 'CmPI-II, a serin protease inhibitor' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 $entity A . yes native no no . . . 25789 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_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_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 4 4 SG . 1 . 1 CYS 38 38 SG . . . . . . . . . . 25789 1 2 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 29 29 SG . . . . . . . . . . 25789 1 3 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 50 50 SG . . . . . . . . . . 25789 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25789 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CmPI-II _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 ; AEDCVGRKACTREWYPVCGS DGVTYSNPCNFSAQQEQCDP NITIAHMGEC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 50 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5490.062 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ALA . 25789 1 2 2 GLU . 25789 1 3 3 ASP . 25789 1 4 4 CYS . 25789 1 5 5 VAL . 25789 1 6 6 GLY . 25789 1 7 7 ARG . 25789 1 8 8 LYS . 25789 1 9 9 ALA . 25789 1 10 10 CYS . 25789 1 11 11 THR . 25789 1 12 12 ARG . 25789 1 13 13 GLU . 25789 1 14 14 TRP . 25789 1 15 15 TYR . 25789 1 16 16 PRO . 25789 1 17 17 VAL . 25789 1 18 18 CYS . 25789 1 19 19 GLY . 25789 1 20 20 SER . 25789 1 21 21 ASP . 25789 1 22 22 GLY . 25789 1 23 23 VAL . 25789 1 24 24 THR . 25789 1 25 25 TYR . 25789 1 26 26 SER . 25789 1 27 27 ASN . 25789 1 28 28 PRO . 25789 1 29 29 CYS . 25789 1 30 30 ASN . 25789 1 31 31 PHE . 25789 1 32 32 SER . 25789 1 33 33 ALA . 25789 1 34 34 GLN . 25789 1 35 35 GLN . 25789 1 36 36 GLU . 25789 1 37 37 GLN . 25789 1 38 38 CYS . 25789 1 39 39 ASP . 25789 1 40 40 PRO . 25789 1 41 41 ASN . 25789 1 42 42 ILE . 25789 1 43 43 THR . 25789 1 44 44 ILE . 25789 1 45 45 ALA . 25789 1 46 46 HIS . 25789 1 47 47 MET . 25789 1 48 48 GLY . 25789 1 49 49 GLU . 25789 1 50 50 CYS . 25789 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 25789 1 . GLU 2 2 25789 1 . ASP 3 3 25789 1 . CYS 4 4 25789 1 . VAL 5 5 25789 1 . GLY 6 6 25789 1 . ARG 7 7 25789 1 . LYS 8 8 25789 1 . ALA 9 9 25789 1 . CYS 10 10 25789 1 . THR 11 11 25789 1 . ARG 12 12 25789 1 . GLU 13 13 25789 1 . TRP 14 14 25789 1 . TYR 15 15 25789 1 . PRO 16 16 25789 1 . VAL 17 17 25789 1 . CYS 18 18 25789 1 . GLY 19 19 25789 1 . SER 20 20 25789 1 . ASP 21 21 25789 1 . GLY 22 22 25789 1 . VAL 23 23 25789 1 . THR 24 24 25789 1 . TYR 25 25 25789 1 . SER 26 26 25789 1 . ASN 27 27 25789 1 . PRO 28 28 25789 1 . CYS 29 29 25789 1 . ASN 30 30 25789 1 . PHE 31 31 25789 1 . SER 32 32 25789 1 . ALA 33 33 25789 1 . GLN 34 34 25789 1 . GLN 35 35 25789 1 . GLU 36 36 25789 1 . GLN 37 37 25789 1 . CYS 38 38 25789 1 . ASP 39 39 25789 1 . PRO 40 40 25789 1 . ASN 41 41 25789 1 . ILE 42 42 25789 1 . THR 43 43 25789 1 . ILE 44 44 25789 1 . ALA 45 45 25789 1 . HIS 46 46 25789 1 . MET 47 47 25789 1 . GLY 48 48 25789 1 . GLU 49 49 25789 1 . CYS 50 50 25789 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 25789 _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 . 197001 organism . 'Cenchritis muricatus' gastropods . . Eukaryota Metazoa Cenchritis muricatus . . . . . . . . . . . . . 25789 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 25789 _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 . 'recombinant technology' 'Pichia pastoris' . . . Pichia pastoris . . . . . . pCM101 . . . 25789 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_CmPI-II_sample _Sample.Sf_category sample _Sample.Sf_framecode CmPI-II_sample _Sample.Entry_ID 25789 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 CmPI-II 'natural abundance' . . 1 $entity . . 0.5 . . mM . . . . 25789 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25789 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25789 1 stop_ save_ save_CmPI-II_15N _Sample.Sf_category sample _Sample.Sf_framecode CmPI-II_15N _Sample.Entry_ID 25789 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 CmPI-II '[U-99% 15N]' . . 1 $entity . . 1.2 . . mM . . . . 25789 2 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25789 2 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25789 2 stop_ save_ save_CmPI-II_15N-13C _Sample.Sf_category sample _Sample.Sf_framecode CmPI-II_15N-13C _Sample.Entry_ID 25789 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 CmPI-II '[U-99% 13C; U-99% 15N]' . . 1 $entity . . 0.2 . . mM . . . . 25789 3 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25789 3 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25789 3 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 25789 _Sample_condition_list.ID 1 _Sample_condition_list.Details '20mM phosphate buffer 10mM NaCl' 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' 0.02 . M 25789 1 pH 6.0 . pH 25789 1 pressure 1 . atm 25789 1 temperature 298 . K 25789 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 25789 _Software.ID 1 _Software.Name ARIA _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 25789 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25789 1 'structure solution' 25789 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25789 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25789 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25789 2 'peak picking' 25789 2 stop_ save_ save_CNSSOLVE _Software.Sf_category software _Software.Sf_framecode CNSSOLVE _Software.Entry_ID 25789 _Software.ID 3 _Software.Name CNSSOLVE _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 25789 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25789 3 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 25789 _Software.ID 4 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 25789 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25789 4 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 25789 _Software.ID 5 _Software.Name PSVS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 25789 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Structure validation' 25789 5 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25789 _Software.ID 6 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25789 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25789 6 processing 25789 6 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 25789 _Software.ID 7 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 25789 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure display' 25789 7 'structure validation' 25789 7 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25789 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25789 _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 spectrometer_1 Bruker Avance . 600 . . . 25789 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 25789 _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 $CmPI-II_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25789 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $CmPI-II_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25789 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $CmPI-II_15N isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25789 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $CmPI-II_15N-13C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25789 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $CmPI-II_15N-13C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25789 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 3 $CmPI-II_15N-13C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25789 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $CmPI-II_15N isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25789 1 8 '3D 1H-15N TOCSY' no . . . . . . . . . . 2 $CmPI-II_15N isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25789 1 9 '3D HNCO' no . . . . . . . . . . 3 $CmPI-II_15N-13C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25789 1 10 '3D HNCACB' no . . . . . . . . . . 3 $CmPI-II_15N-13C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25789 1 11 '3D HBHA(CO)NH' no . . . . . . . . . . 3 $CmPI-II_15N-13C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25789 1 12 '3D HCCH-TOCSY' no . . . . . . . . . . 3 $CmPI-II_15N-13C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25789 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_dss _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode dss _Chem_shift_reference.Entry_ID 25789 _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 protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 25789 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25789 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25789 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25789 _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 $dss _Assigned_chem_shift_list.Chem_shift_1H_err 0.04 _Assigned_chem_shift_list.Chem_shift_13C_err 0.5 _Assigned_chem_shift_list.Chem_shift_15N_err 0.5 _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' . . . 25789 1 2 '2D 1H-1H NOESY' . . . 25789 1 3 '2D 1H-15N HSQC' . . . 25789 1 4 '2D 1H-15N HSQC' . . . 25789 1 5 '2D 1H-13C HSQC' . . . 25789 1 6 '3D CBCA(CO)NH' . . . 25789 1 7 '3D 1H-15N NOESY' . . . 25789 1 8 '3D 1H-15N TOCSY' . . . 25789 1 9 '3D HNCO' . . . 25789 1 11 '3D HBHA(CO)NH' . . . 25789 1 12 '3D HCCH-TOCSY' . . . 25789 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $SPARKY . . 25789 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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 4.133 0.04 . 1 . . . . 1 ALA HA . 25789 1 2 . 1 1 1 1 ALA HB1 H 1 1.579 0.04 . 1 . . . . 1 ALA HB1 . 25789 1 3 . 1 1 1 1 ALA HB2 H 1 1.579 0.04 . 1 . . . . 1 ALA HB2 . 25789 1 4 . 1 1 1 1 ALA HB3 H 1 1.579 0.04 . 1 . . . . 1 ALA HB3 . 25789 1 5 . 1 1 1 1 ALA CA C 13 51.927 0.5 . 1 . . . . 1 ALA CA . 25789 1 6 . 1 1 1 1 ALA CB C 13 19.432 0.5 . 1 . . . . 1 ALA CB . 25789 1 7 . 1 1 2 2 GLU H H 1 8.777 0.04 . 1 . . . . 2 GLU H . 25789 1 8 . 1 1 2 2 GLU HA H 1 4.778 0.04 . 1 . . . . 2 GLU HA . 25789 1 9 . 1 1 2 2 GLU CA C 13 56.919 0.5 . 1 . . . . 2 GLU CA . 25789 1 10 . 1 1 2 2 GLU CB C 13 30.334 0.5 . 1 . . . . 2 GLU CB . 25789 1 11 . 1 1 2 2 GLU N N 15 120.587 0.5 . 1 . . . . 2 GLU N . 25789 1 12 . 1 1 3 3 ASP H H 1 8.491 0.04 . 1 . . . . 3 ASP H . 25789 1 13 . 1 1 3 3 ASP HA H 1 4.543 0.04 . 1 . . . . 3 ASP HA . 25789 1 14 . 1 1 3 3 ASP HB2 H 1 3.511 0.04 . 2 . . . . 3 ASP HB2 . 25789 1 15 . 1 1 3 3 ASP HB3 H 1 2.635 0.04 . 2 . . . . 3 ASP HB3 . 25789 1 16 . 1 1 3 3 ASP N N 15 121.555 0.5 . 1 . . . . 3 ASP N . 25789 1 17 . 1 1 4 4 CYS H H 1 8.347 0.04 . 1 . . . . 4 CYS H . 25789 1 18 . 1 1 4 4 CYS HA H 1 4.587 0.04 . 1 . . . . 4 CYS HA . 25789 1 19 . 1 1 4 4 CYS HB2 H 1 3.001 0.04 . 1 . . . . 4 CYS HB2 . 25789 1 20 . 1 1 4 4 CYS C C 13 173.506 0.5 . 1 . . . . 4 CYS C . 25789 1 21 . 1 1 4 4 CYS CA C 13 57.905 0.5 . 1 . . . . 4 CYS CA . 25789 1 22 . 1 1 4 4 CYS CB C 13 38.220 0.5 . 1 . . . . 4 CYS CB . 25789 1 23 . 1 1 4 4 CYS N N 15 122.792 0.5 . 1 . . . . 4 CYS N . 25789 1 24 . 1 1 5 5 VAL H H 1 8.597 0.04 . 1 . . . . 5 VAL H . 25789 1 25 . 1 1 5 5 VAL HA H 1 4.591 0.04 . 1 . . . . 5 VAL HA . 25789 1 26 . 1 1 5 5 VAL HB H 1 1.989 0.04 . 1 . . . . 5 VAL HB . 25789 1 27 . 1 1 5 5 VAL HG11 H 1 0.965 0.04 . 1 . . . . 5 VAL HG11 . 25789 1 28 . 1 1 5 5 VAL HG12 H 1 0.965 0.04 . 1 . . . . 5 VAL HG12 . 25789 1 29 . 1 1 5 5 VAL HG13 H 1 0.965 0.04 . 1 . . . . 5 VAL HG13 . 25789 1 30 . 1 1 5 5 VAL C C 13 175.872 0.5 . 1 . . . . 5 VAL C . 25789 1 31 . 1 1 5 5 VAL CA C 13 61.756 0.5 . 1 . . . . 5 VAL CA . 25789 1 32 . 1 1 5 5 VAL CB C 13 34.641 0.5 . 1 . . . . 5 VAL CB . 25789 1 33 . 1 1 5 5 VAL CG1 C 13 20.898 0.5 . 1 . . . . 5 VAL CG1 . 25789 1 34 . 1 1 5 5 VAL N N 15 130.233 0.5 . 1 . . . . 5 VAL N . 25789 1 35 . 1 1 6 6 GLY H H 1 8.836 0.04 . 1 . . . . 6 GLY H . 25789 1 36 . 1 1 6 6 GLY HA2 H 1 3.047 0.04 . 2 . . . . 6 GLY HA2 . 25789 1 37 . 1 1 6 6 GLY HA3 H 1 3.991 0.04 . 2 . . . . 6 GLY HA3 . 25789 1 38 . 1 1 6 6 GLY C C 13 173.454 0.5 . 1 . . . . 6 GLY C . 25789 1 39 . 1 1 6 6 GLY CA C 13 45.527 0.5 . 1 . . . . 6 GLY CA . 25789 1 40 . 1 1 6 6 GLY N N 15 115.595 0.5 . 1 . . . . 6 GLY N . 25789 1 41 . 1 1 7 7 ARG H H 1 8.760 0.04 . 1 . . . . 7 ARG H . 25789 1 42 . 1 1 7 7 ARG HA H 1 4.637 0.04 . 1 . . . . 7 ARG HA . 25789 1 43 . 1 1 7 7 ARG HB2 H 1 1.756 0.04 . 2 . . . . 7 ARG HB2 . 25789 1 44 . 1 1 7 7 ARG HB3 H 1 1.806 0.04 . 2 . . . . 7 ARG HB3 . 25789 1 45 . 1 1 7 7 ARG HG2 H 1 1.554 0.04 . 2 . . . . 7 ARG HG2 . 25789 1 46 . 1 1 7 7 ARG HG3 H 1 1.645 0.04 . 2 . . . . 7 ARG HG3 . 25789 1 47 . 1 1 7 7 ARG HD2 H 1 3.201 0.04 . 1 . . . . 7 ARG HD2 . 25789 1 48 . 1 1 7 7 ARG HE H 1 7.197 0.04 . 1 . . . . 7 ARG HE . 25789 1 49 . 1 1 7 7 ARG C C 13 175.190 0.5 . 1 . . . . 7 ARG C . 25789 1 50 . 1 1 7 7 ARG CA C 13 55.528 0.5 . 1 . . . . 7 ARG CA . 25789 1 51 . 1 1 7 7 ARG CB C 13 32.434 0.5 . 1 . . . . 7 ARG CB . 25789 1 52 . 1 1 7 7 ARG N N 15 124.372 0.5 . 1 . . . . 7 ARG N . 25789 1 53 . 1 1 7 7 ARG NE N 15 85.485 0.5 . 1 . . . . 7 ARG NE . 25789 1 54 . 1 1 8 8 LYS H H 1 8.497 0.04 . 1 . . . . 8 LYS H . 25789 1 55 . 1 1 8 8 LYS HA H 1 4.435 0.04 . 1 . . . . 8 LYS HA . 25789 1 56 . 1 1 8 8 LYS HB2 H 1 1.597 0.04 . 1 . . . . 8 LYS HB2 . 25789 1 57 . 1 1 8 8 LYS HG2 H 1 1.337 0.04 . 1 . . . . 8 LYS HG2 . 25789 1 58 . 1 1 8 8 LYS HD2 H 1 1.732 0.04 . 1 . . . . 8 LYS HD2 . 25789 1 59 . 1 1 8 8 LYS HE2 H 1 2.914 0.04 . 1 . . . . 8 LYS HE2 . 25789 1 60 . 1 1 8 8 LYS C C 13 174.455 0.5 . 1 . . . . 8 LYS C . 25789 1 61 . 1 1 8 8 LYS CA C 13 55.630 0.5 . 1 . . . . 8 LYS CA . 25789 1 62 . 1 1 8 8 LYS CB C 13 36.088 0.5 . 1 . . . . 8 LYS CB . 25789 1 63 . 1 1 8 8 LYS N N 15 126.364 0.5 . 1 . . . . 8 LYS N . 25789 1 64 . 1 1 9 9 ALA H H 1 8.339 0.04 . 1 . . . . 9 ALA H . 25789 1 65 . 1 1 9 9 ALA HA H 1 4.462 0.04 . 1 . . . . 9 ALA HA . 25789 1 66 . 1 1 9 9 ALA HB1 H 1 1.327 0.04 . 1 . . . . 9 ALA HB1 . 25789 1 67 . 1 1 9 9 ALA HB2 H 1 1.327 0.04 . 1 . . . . 9 ALA HB2 . 25789 1 68 . 1 1 9 9 ALA HB3 H 1 1.327 0.04 . 1 . . . . 9 ALA HB3 . 25789 1 69 . 1 1 9 9 ALA C C 13 176.690 0.5 . 1 . . . . 9 ALA C . 25789 1 70 . 1 1 9 9 ALA CA C 13 52.255 0.5 . 1 . . . . 9 ALA CA . 25789 1 71 . 1 1 9 9 ALA CB C 13 17.072 0.5 . 1 . . . . 9 ALA CB . 25789 1 72 . 1 1 9 9 ALA N N 15 126.059 0.5 . 1 . . . . 9 ALA N . 25789 1 73 . 1 1 10 10 CYS H H 1 8.103 0.04 . 1 . . . . 10 CYS H . 25789 1 74 . 1 1 10 10 CYS HA H 1 5.070 0.04 . 1 . . . . 10 CYS HA . 25789 1 75 . 1 1 10 10 CYS HB2 H 1 2.807 0.04 . 2 . . . . 10 CYS HB2 . 25789 1 76 . 1 1 10 10 CYS HB3 H 1 3.334 0.04 . 2 . . . . 10 CYS HB3 . 25789 1 77 . 1 1 10 10 CYS C C 13 175.913 0.5 . 1 . . . . 10 CYS C . 25789 1 78 . 1 1 10 10 CYS CA C 13 52.909 0.5 . 1 . . . . 10 CYS CA . 25789 1 79 . 1 1 10 10 CYS CB C 13 41.080 0.5 . 1 . . . . 10 CYS CB . 25789 1 80 . 1 1 10 10 CYS N N 15 123.013 0.5 . 1 . . . . 10 CYS N . 25789 1 81 . 1 1 11 11 THR H H 1 8.272 0.04 . 1 . . . . 11 THR H . 25789 1 82 . 1 1 11 11 THR HA H 1 4.510 0.04 . 1 . . . . 11 THR HA . 25789 1 83 . 1 1 11 11 THR HB H 1 4.583 0.04 . 1 . . . . 11 THR HB . 25789 1 84 . 1 1 11 11 THR HG21 H 1 1.332 0.04 . 1 . . . . 11 THR HG21 . 25789 1 85 . 1 1 11 11 THR HG22 H 1 1.332 0.04 . 1 . . . . 11 THR HG22 . 25789 1 86 . 1 1 11 11 THR HG23 H 1 1.332 0.04 . 1 . . . . 11 THR HG23 . 25789 1 87 . 1 1 11 11 THR C C 13 174.887 0.5 . 1 . . . . 11 THR C . 25789 1 88 . 1 1 11 11 THR CA C 13 61.918 0.5 . 1 . . . . 11 THR CA . 25789 1 89 . 1 1 11 11 THR CB C 13 69.543 0.5 . 1 . . . . 11 THR CB . 25789 1 90 . 1 1 11 11 THR CG2 C 13 21.660 0.5 . 1 . . . . 11 THR CG2 . 25789 1 91 . 1 1 11 11 THR N N 15 113.789 0.5 . 1 . . . . 11 THR N . 25789 1 92 . 1 1 12 12 ARG H H 1 8.585 0.04 . 1 . . . . 12 ARG H . 25789 1 93 . 1 1 12 12 ARG HA H 1 4.451 0.04 . 1 . . . . 12 ARG HA . 25789 1 94 . 1 1 12 12 ARG HB2 H 1 1.831 0.04 . 1 . . . . 12 ARG HB2 . 25789 1 95 . 1 1 12 12 ARG HG2 H 1 1.698 0.04 . 1 . . . . 12 ARG HG2 . 25789 1 96 . 1 1 12 12 ARG HD2 H 1 3.257 0.04 . 1 . . . . 12 ARG HD2 . 25789 1 97 . 1 1 12 12 ARG HE H 1 7.273 0.04 . 1 . . . . 12 ARG HE . 25789 1 98 . 1 1 12 12 ARG C C 13 176.188 0.5 . 1 . . . . 12 ARG C . 25789 1 99 . 1 1 12 12 ARG CA C 13 55.853 0.5 . 1 . . . . 12 ARG CA . 25789 1 100 . 1 1 12 12 ARG CB C 13 29.473 0.5 . 1 . . . . 12 ARG CB . 25789 1 101 . 1 1 12 12 ARG N N 15 120.274 0.5 . 1 . . . . 12 ARG N . 25789 1 102 . 1 1 12 12 ARG NE N 15 84.987 0.5 . 1 . . . . 12 ARG NE . 25789 1 103 . 1 1 13 13 GLU H H 1 8.069 0.04 . 1 . . . . 13 GLU H . 25789 1 104 . 1 1 13 13 GLU HA H 1 4.206 0.04 . 1 . . . . 13 GLU HA . 25789 1 105 . 1 1 13 13 GLU HB2 H 1 2.008 0.04 . 1 . . . . 13 GLU HB2 . 25789 1 106 . 1 1 13 13 GLU HG2 H 1 2.276 0.04 . 1 . . . . 13 GLU HG2 . 25789 1 107 . 1 1 13 13 GLU C C 13 175.542 0.5 . 1 . . . . 13 GLU C . 25789 1 108 . 1 1 13 13 GLU CA C 13 57.303 0.5 . 1 . . . . 13 GLU CA . 25789 1 109 . 1 1 13 13 GLU CB C 13 30.201 0.5 . 1 . . . . 13 GLU CB . 25789 1 110 . 1 1 13 13 GLU N N 15 122.312 0.5 . 1 . . . . 13 GLU N . 25789 1 111 . 1 1 14 14 TRP H H 1 8.823 0.04 . 1 . . . . 14 TRP H . 25789 1 112 . 1 1 14 14 TRP HA H 1 5.125 0.04 . 1 . . . . 14 TRP HA . 25789 1 113 . 1 1 14 14 TRP HB2 H 1 3.197 0.04 . 2 . . . . 14 TRP HB2 . 25789 1 114 . 1 1 14 14 TRP HB3 H 1 3.391 0.04 . 2 . . . . 14 TRP HB3 . 25789 1 115 . 1 1 14 14 TRP HD1 H 1 7.233 0.04 . 1 . . . . 14 TRP HD1 . 25789 1 116 . 1 1 14 14 TRP HE1 H 1 10.309 0.04 . 1 . . . . 14 TRP HE1 . 25789 1 117 . 1 1 14 14 TRP HE3 H 1 7.773 0.04 . 1 . . . . 14 TRP HE3 . 25789 1 118 . 1 1 14 14 TRP HZ2 H 1 7.451 0.04 . 1 . . . . 14 TRP HZ2 . 25789 1 119 . 1 1 14 14 TRP HZ3 H 1 7.059 0.04 . 1 . . . . 14 TRP HZ3 . 25789 1 120 . 1 1 14 14 TRP HH2 H 1 7.154 0.04 . 1 . . . . 14 TRP HH2 . 25789 1 121 . 1 1 14 14 TRP C C 13 174.853 0.5 . 1 . . . . 14 TRP C . 25789 1 122 . 1 1 14 14 TRP CA C 13 56.388 0.5 . 1 . . . . 14 TRP CA . 25789 1 123 . 1 1 14 14 TRP CB C 13 29.804 0.5 . 1 . . . . 14 TRP CB . 25789 1 124 . 1 1 14 14 TRP CD1 C 13 128.274 0.5 . 1 . . . . 14 TRP CD1 . 25789 1 125 . 1 1 14 14 TRP CE3 C 13 121.766 0.5 . 1 . . . . 14 TRP CE3 . 25789 1 126 . 1 1 14 14 TRP CZ2 C 13 114.477 0.5 . 1 . . . . 14 TRP CZ2 . 25789 1 127 . 1 1 14 14 TRP CZ3 C 13 121.819 0.5 . 1 . . . . 14 TRP CZ3 . 25789 1 128 . 1 1 14 14 TRP CH2 C 13 124.677 0.5 . 1 . . . . 14 TRP CH2 . 25789 1 129 . 1 1 14 14 TRP N N 15 126.929 0.5 . 1 . . . . 14 TRP N . 25789 1 130 . 1 1 14 14 TRP NE1 N 15 129.929 0.5 . 1 . . . . 14 TRP NE1 . 25789 1 131 . 1 1 15 15 TYR H H 1 8.949 0.04 . 1 . . . . 15 TYR H . 25789 1 132 . 1 1 15 15 TYR HA H 1 4.522 0.04 . 1 . . . . 15 TYR HA . 25789 1 133 . 1 1 15 15 TYR HB2 H 1 2.819 0.04 . 2 . . . . 15 TYR HB2 . 25789 1 134 . 1 1 15 15 TYR HB3 H 1 2.970 0.04 . 2 . . . . 15 TYR HB3 . 25789 1 135 . 1 1 15 15 TYR HD1 H 1 7.092 0.04 . 3 . . . . 15 TYR HD1 . 25789 1 136 . 1 1 15 15 TYR HE1 H 1 6.782 0.04 . 3 . . . . 15 TYR HE1 . 25789 1 137 . 1 1 15 15 TYR CB C 13 38.301 0.5 . 1 . . . . 15 TYR CB . 25789 1 138 . 1 1 15 15 TYR CD1 C 13 133.137 0.5 . 3 . . . . 15 TYR CD1 . 25789 1 139 . 1 1 15 15 TYR CE1 C 13 118.104 0.5 . 3 . . . . 15 TYR CE1 . 25789 1 140 . 1 1 15 15 TYR N N 15 129.982 0.5 . 1 . . . . 15 TYR N . 25789 1 141 . 1 1 16 16 PRO HA H 1 4.094 0.04 . 1 . . . . 16 PRO HA . 25789 1 142 . 1 1 16 16 PRO HB2 H 1 0.755 0.04 . 2 . . . . 16 PRO HB2 . 25789 1 143 . 1 1 16 16 PRO HB3 H 1 0.977 0.04 . 2 . . . . 16 PRO HB3 . 25789 1 144 . 1 1 16 16 PRO HG2 H 1 1.400 0.04 . 1 . . . . 16 PRO HG2 . 25789 1 145 . 1 1 16 16 PRO HD2 H 1 1.107 0.04 . 2 . . . . 16 PRO HD2 . 25789 1 146 . 1 1 16 16 PRO HD3 H 1 3.044 0.04 . 2 . . . . 16 PRO HD3 . 25789 1 147 . 1 1 16 16 PRO C C 13 177.191 0.5 . 1 . . . . 16 PRO C . 25789 1 148 . 1 1 16 16 PRO CA C 13 62.523 0.5 . 1 . . . . 16 PRO CA . 25789 1 149 . 1 1 16 16 PRO CB C 13 32.836 0.5 . 1 . . . . 16 PRO CB . 25789 1 150 . 1 1 16 16 PRO CD C 13 48.467 0.5 . 1 . . . . 16 PRO CD . 25789 1 151 . 1 1 17 17 VAL H H 1 8.355 0.04 . 1 . . . . 17 VAL H . 25789 1 152 . 1 1 17 17 VAL HA H 1 4.184 0.04 . 1 . . . . 17 VAL HA . 25789 1 153 . 1 1 17 17 VAL HB H 1 1.783 0.04 . 1 . . . . 17 VAL HB . 25789 1 154 . 1 1 17 17 VAL HG11 H 1 0.631 0.04 . 2 . . . . 17 VAL HG11 . 25789 1 155 . 1 1 17 17 VAL HG12 H 1 0.631 0.04 . 2 . . . . 17 VAL HG12 . 25789 1 156 . 1 1 17 17 VAL HG13 H 1 0.631 0.04 . 2 . . . . 17 VAL HG13 . 25789 1 157 . 1 1 17 17 VAL HG21 H 1 0.594 0.04 . 2 . . . . 17 VAL HG21 . 25789 1 158 . 1 1 17 17 VAL HG22 H 1 0.594 0.04 . 2 . . . . 17 VAL HG22 . 25789 1 159 . 1 1 17 17 VAL HG23 H 1 0.594 0.04 . 2 . . . . 17 VAL HG23 . 25789 1 160 . 1 1 17 17 VAL C C 13 172.678 0.5 . 1 . . . . 17 VAL C . 25789 1 161 . 1 1 17 17 VAL CA C 13 60.249 0.5 . 1 . . . . 17 VAL CA . 25789 1 162 . 1 1 17 17 VAL CB C 13 36.086 0.5 . 1 . . . . 17 VAL CB . 25789 1 163 . 1 1 17 17 VAL CG1 C 13 22.709 0.5 . 2 . . . . 17 VAL CG1 . 25789 1 164 . 1 1 17 17 VAL CG2 C 13 20.036 0.5 . 2 . . . . 17 VAL CG2 . 25789 1 165 . 1 1 17 17 VAL N N 15 114.809 0.5 . 1 . . . . 17 VAL N . 25789 1 166 . 1 1 18 18 CYS H H 1 8.245 0.04 . 1 . . . . 18 CYS H . 25789 1 167 . 1 1 18 18 CYS HA H 1 5.217 0.04 . 1 . . . . 18 CYS HA . 25789 1 168 . 1 1 18 18 CYS HB2 H 1 1.394 0.04 . 2 . . . . 18 CYS HB2 . 25789 1 169 . 1 1 18 18 CYS HB3 H 1 2.357 0.04 . 2 . . . . 18 CYS HB3 . 25789 1 170 . 1 1 18 18 CYS C C 13 175.720 0.5 . 1 . . . . 18 CYS C . 25789 1 171 . 1 1 18 18 CYS CA C 13 53.874 0.5 . 1 . . . . 18 CYS CA . 25789 1 172 . 1 1 18 18 CYS CB C 13 38.042 0.5 . 1 . . . . 18 CYS CB . 25789 1 173 . 1 1 18 18 CYS N N 15 123.493 0.5 . 1 . . . . 18 CYS N . 25789 1 174 . 1 1 19 19 GLY H H 1 9.676 0.04 . 1 . . . . 19 GLY H . 25789 1 175 . 1 1 19 19 GLY HA2 H 1 4.726 0.04 . 1 . . . . 19 GLY HA2 . 25789 1 176 . 1 1 19 19 GLY C C 13 176.356 0.5 . 1 . . . . 19 GLY C . 25789 1 177 . 1 1 19 19 GLY CA C 13 45.350 0.5 . 1 . . . . 19 GLY CA . 25789 1 178 . 1 1 19 19 GLY N N 15 116.182 0.5 . 1 . . . . 19 GLY N . 25789 1 179 . 1 1 20 20 SER H H 1 9.783 0.04 . 1 . . . . 20 SER H . 25789 1 180 . 1 1 20 20 SER HA H 1 4.147 0.04 . 1 . . . . 20 SER HA . 25789 1 181 . 1 1 20 20 SER HB2 H 1 3.954 0.04 . 1 . . . . 20 SER HB2 . 25789 1 182 . 1 1 20 20 SER C C 13 173.922 0.5 . 1 . . . . 20 SER C . 25789 1 183 . 1 1 20 20 SER CA C 13 61.110 0.5 . 1 . . . . 20 SER CA . 25789 1 184 . 1 1 20 20 SER CB C 13 62.104 0.5 . 1 . . . . 20 SER CB . 25789 1 185 . 1 1 20 20 SER N N 15 119.167 0.5 . 1 . . . . 20 SER N . 25789 1 186 . 1 1 21 21 ASP H H 1 8.823 0.04 . 1 . . . . 21 ASP H . 25789 1 187 . 1 1 21 21 ASP HA H 1 4.512 0.04 . 1 . . . . 21 ASP HA . 25789 1 188 . 1 1 21 21 ASP HB2 H 1 2.709 0.04 . 2 . . . . 21 ASP HB2 . 25789 1 189 . 1 1 21 21 ASP HB3 H 1 3.051 0.04 . 2 . . . . 21 ASP HB3 . 25789 1 190 . 1 1 21 21 ASP C C 13 177.137 0.5 . 1 . . . . 21 ASP C . 25789 1 191 . 1 1 21 21 ASP CA C 13 53.514 0.5 . 1 . . . . 21 ASP CA . 25789 1 192 . 1 1 21 21 ASP CB C 13 39.784 0.5 . 1 . . . . 21 ASP CB . 25789 1 193 . 1 1 21 21 ASP N N 15 120.973 0.5 . 1 . . . . 21 ASP N . 25789 1 194 . 1 1 22 22 GLY H H 1 8.448 0.04 . 1 . . . . 22 GLY H . 25789 1 195 . 1 1 22 22 GLY HA2 H 1 3.731 0.04 . 2 . . . . 22 GLY HA2 . 25789 1 196 . 1 1 22 22 GLY HA3 H 1 4.114 0.04 . 2 . . . . 22 GLY HA3 . 25789 1 197 . 1 1 22 22 GLY C C 13 173.782 0.5 . 1 . . . . 22 GLY C . 25789 1 198 . 1 1 22 22 GLY CA C 13 45.916 0.5 . 1 . . . . 22 GLY CA . 25789 1 199 . 1 1 22 22 GLY N N 15 109.625 0.5 . 1 . . . . 22 GLY N . 25789 1 200 . 1 1 23 23 VAL H H 1 7.755 0.04 . 1 . . . . 23 VAL H . 25789 1 201 . 1 1 23 23 VAL HA H 1 3.850 0.04 . 1 . . . . 23 VAL HA . 25789 1 202 . 1 1 23 23 VAL HB H 1 2.225 0.04 . 1 . . . . 23 VAL HB . 25789 1 203 . 1 1 23 23 VAL HG11 H 1 0.711 0.04 . 2 . . . . 23 VAL HG11 . 25789 1 204 . 1 1 23 23 VAL HG12 H 1 0.711 0.04 . 2 . . . . 23 VAL HG12 . 25789 1 205 . 1 1 23 23 VAL HG13 H 1 0.711 0.04 . 2 . . . . 23 VAL HG13 . 25789 1 206 . 1 1 23 23 VAL HG21 H 1 0.168 0.04 . 2 . . . . 23 VAL HG21 . 25789 1 207 . 1 1 23 23 VAL HG22 H 1 0.168 0.04 . 2 . . . . 23 VAL HG22 . 25789 1 208 . 1 1 23 23 VAL HG23 H 1 0.168 0.04 . 2 . . . . 23 VAL HG23 . 25789 1 209 . 1 1 23 23 VAL CA C 13 61.747 0.5 . 1 . . . . 23 VAL CA . 25789 1 210 . 1 1 23 23 VAL CB C 13 33.045 0.5 . 1 . . . . 23 VAL CB . 25789 1 211 . 1 1 23 23 VAL CG1 C 13 22.077 0.5 . 2 . . . . 23 VAL CG1 . 25789 1 212 . 1 1 23 23 VAL CG2 C 13 20.095 0.5 . 2 . . . . 23 VAL CG2 . 25789 1 213 . 1 1 23 23 VAL N N 15 124.643 0.5 . 1 . . . . 23 VAL N . 25789 1 214 . 1 1 24 24 THR H H 1 8.204 0.04 . 1 . . . . 24 THR H . 25789 1 215 . 1 1 24 24 THR HA H 1 4.751 0.04 . 1 . . . . 24 THR HA . 25789 1 216 . 1 1 24 24 THR HB H 1 4.113 0.04 . 1 . . . . 24 THR HB . 25789 1 217 . 1 1 24 24 THR HG21 H 1 1.101 0.04 . 1 . . . . 24 THR HG21 . 25789 1 218 . 1 1 24 24 THR HG22 H 1 1.101 0.04 . 1 . . . . 24 THR HG22 . 25789 1 219 . 1 1 24 24 THR HG23 H 1 1.101 0.04 . 1 . . . . 24 THR HG23 . 25789 1 220 . 1 1 24 24 THR C C 13 174.674 0.5 . 1 . . . . 24 THR C . 25789 1 221 . 1 1 24 24 THR CA C 13 62.517 0.5 . 1 . . . . 24 THR CA . 25789 1 222 . 1 1 24 24 THR CB C 13 69.332 0.5 . 1 . . . . 24 THR CB . 25789 1 223 . 1 1 24 24 THR CG2 C 13 23.741 0.5 . 1 . . . . 24 THR CG2 . 25789 1 224 . 1 1 24 24 THR N N 15 124.128 0.5 . 1 . . . . 24 THR N . 25789 1 225 . 1 1 25 25 TYR H H 1 9.528 0.04 . 1 . . . . 25 TYR H . 25789 1 226 . 1 1 25 25 TYR HA H 1 4.580 0.04 . 1 . . . . 25 TYR HA . 25789 1 227 . 1 1 25 25 TYR HB2 H 1 2.820 0.04 . 2 . . . . 25 TYR HB2 . 25789 1 228 . 1 1 25 25 TYR HB3 H 1 2.868 0.04 . 2 . . . . 25 TYR HB3 . 25789 1 229 . 1 1 25 25 TYR HD2 H 1 7.057 0.04 . 3 . . . . 25 TYR HD2 . 25789 1 230 . 1 1 25 25 TYR HE2 H 1 6.780 0.04 . 3 . . . . 25 TYR HE2 . 25789 1 231 . 1 1 25 25 TYR C C 13 176.958 0.5 . 1 . . . . 25 TYR C . 25789 1 232 . 1 1 25 25 TYR CA C 13 58.112 0.5 . 1 . . . . 25 TYR CA . 25789 1 233 . 1 1 25 25 TYR CB C 13 40.957 0.5 . 1 . . . . 25 TYR CB . 25789 1 234 . 1 1 25 25 TYR CD2 C 13 133.123 0.5 . 3 . . . . 25 TYR CD2 . 25789 1 235 . 1 1 25 25 TYR CE2 C 13 117.603 0.5 . 3 . . . . 25 TYR CE2 . 25789 1 236 . 1 1 25 25 TYR N N 15 130.525 0.5 . 1 . . . . 25 TYR N . 25789 1 237 . 1 1 26 26 SER H H 1 9.300 0.04 . 1 . . . . 26 SER H . 25789 1 238 . 1 1 26 26 SER HA H 1 3.688 0.04 . 1 . . . . 26 SER HA . 25789 1 239 . 1 1 26 26 SER HB2 H 1 4.276 0.04 . 1 . . . . 26 SER HB2 . 25789 1 240 . 1 1 26 26 SER C C 13 172.371 0.5 . 1 . . . . 26 SER C . 25789 1 241 . 1 1 26 26 SER CA C 13 61.334 0.5 . 1 . . . . 26 SER CA . 25789 1 242 . 1 1 26 26 SER CB C 13 63.624 0.5 . 1 . . . . 26 SER CB . 25789 1 243 . 1 1 26 26 SER N N 15 118.275 0.5 . 1 . . . . 26 SER N . 25789 1 244 . 1 1 27 27 ASN H H 1 7.341 0.04 . 1 . . . . 27 ASN H . 25789 1 245 . 1 1 27 27 ASN HA H 1 5.456 0.04 . 1 . . . . 27 ASN HA . 25789 1 246 . 1 1 27 27 ASN HB2 H 1 3.160 0.04 . 2 . . . . 27 ASN HB2 . 25789 1 247 . 1 1 27 27 ASN HB3 H 1 3.566 0.04 . 2 . . . . 27 ASN HB3 . 25789 1 248 . 1 1 27 27 ASN HD21 H 1 6.301 0.04 . 2 . . . . 27 ASN HD21 . 25789 1 249 . 1 1 27 27 ASN HD22 H 1 8.111 0.04 . 2 . . . . 27 ASN HD22 . 25789 1 250 . 1 1 27 27 ASN CA C 13 51.882 0.5 . 1 . . . . 27 ASN CA . 25789 1 251 . 1 1 27 27 ASN CB C 13 36.669 0.5 . 1 . . . . 27 ASN CB . 25789 1 252 . 1 1 27 27 ASN N N 15 109.467 0.5 . 1 . . . . 27 ASN N . 25789 1 253 . 1 1 27 27 ASN ND2 N 15 115.323 0.5 . 1 . . . . 27 ASN ND2 . 25789 1 254 . 1 1 28 28 PRO HA H 1 4.225 0.04 . 1 . . . . 28 PRO HA . 25789 1 255 . 1 1 28 28 PRO HB2 H 1 2.519 0.04 . 1 . . . . 28 PRO HB2 . 25789 1 256 . 1 1 28 28 PRO HD2 H 1 3.987 0.04 . 1 . . . . 28 PRO HD2 . 25789 1 257 . 1 1 28 28 PRO C C 13 177.600 0.5 . 1 . . . . 28 PRO C . 25789 1 258 . 1 1 28 28 PRO CA C 13 65.794 0.5 . 1 . . . . 28 PRO CA . 25789 1 259 . 1 1 28 28 PRO CB C 13 32.317 0.5 . 1 . . . . 28 PRO CB . 25789 1 260 . 1 1 28 28 PRO CD C 13 51.201 0.5 . 1 . . . . 28 PRO CD . 25789 1 261 . 1 1 29 29 CYS H H 1 8.275 0.04 . 1 . . . . 29 CYS H . 25789 1 262 . 1 1 29 29 CYS HA H 1 4.371 0.04 . 1 . . . . 29 CYS HA . 25789 1 263 . 1 1 29 29 CYS HB2 H 1 3.068 0.04 . 2 . . . . 29 CYS HB2 . 25789 1 264 . 1 1 29 29 CYS HB3 H 1 3.398 0.04 . 2 . . . . 29 CYS HB3 . 25789 1 265 . 1 1 29 29 CYS C C 13 177.390 0.5 . 1 . . . . 29 CYS C . 25789 1 266 . 1 1 29 29 CYS CA C 13 60.240 0.5 . 1 . . . . 29 CYS CA . 25789 1 267 . 1 1 29 29 CYS CB C 13 36.524 0.5 . 1 . . . . 29 CYS CB . 25789 1 268 . 1 1 29 29 CYS N N 15 120.684 0.5 . 1 . . . . 29 CYS N . 25789 1 269 . 1 1 30 30 ASN H H 1 8.653 0.04 . 1 . . . . 30 ASN H . 25789 1 270 . 1 1 30 30 ASN HA H 1 4.515 0.04 . 1 . . . . 30 ASN HA . 25789 1 271 . 1 1 30 30 ASN HB2 H 1 2.805 0.04 . 2 . . . . 30 ASN HB2 . 25789 1 272 . 1 1 30 30 ASN HB3 H 1 3.057 0.04 . 2 . . . . 30 ASN HB3 . 25789 1 273 . 1 1 30 30 ASN HD21 H 1 7.227 0.04 . 2 . . . . 30 ASN HD21 . 25789 1 274 . 1 1 30 30 ASN HD22 H 1 7.466 0.04 . 2 . . . . 30 ASN HD22 . 25789 1 275 . 1 1 30 30 ASN C C 13 178.484 0.5 . 1 . . . . 30 ASN C . 25789 1 276 . 1 1 30 30 ASN CA C 13 57.010 0.5 . 1 . . . . 30 ASN CA . 25789 1 277 . 1 1 30 30 ASN CB C 13 39.559 0.5 . 1 . . . . 30 ASN CB . 25789 1 278 . 1 1 30 30 ASN N N 15 122.591 0.5 . 1 . . . . 30 ASN N . 25789 1 279 . 1 1 30 30 ASN ND2 N 15 114.137 0.5 . 1 . . . . 30 ASN ND2 . 25789 1 280 . 1 1 31 31 PHE H H 1 7.848 0.04 . 1 . . . . 31 PHE H . 25789 1 281 . 1 1 31 31 PHE HA H 1 3.222 0.04 . 1 . . . . 31 PHE HA . 25789 1 282 . 1 1 31 31 PHE HB2 H 1 2.576 0.04 . 2 . . . . 31 PHE HB2 . 25789 1 283 . 1 1 31 31 PHE HB3 H 1 3.004 0.04 . 2 . . . . 31 PHE HB3 . 25789 1 284 . 1 1 31 31 PHE HD1 H 1 6.739 0.04 . 3 . . . . 31 PHE HD1 . 25789 1 285 . 1 1 31 31 PHE HE1 H 1 6.905 0.04 . 3 . . . . 31 PHE HE1 . 25789 1 286 . 1 1 31 31 PHE HZ H 1 6.674 0.04 . 1 . . . . 31 PHE HZ . 25789 1 287 . 1 1 31 31 PHE C C 13 175.893 0.5 . 1 . . . . 31 PHE C . 25789 1 288 . 1 1 31 31 PHE CA C 13 61.887 0.5 . 1 . . . . 31 PHE CA . 25789 1 289 . 1 1 31 31 PHE CB C 13 38.828 0.5 . 1 . . . . 31 PHE CB . 25789 1 290 . 1 1 31 31 PHE CD1 C 13 130.870 0.5 . 3 . . . . 31 PHE CD1 . 25789 1 291 . 1 1 31 31 PHE CE1 C 13 131.358 0.5 . 3 . . . . 31 PHE CE1 . 25789 1 292 . 1 1 31 31 PHE CZ C 13 129.780 0.5 . 1 . . . . 31 PHE CZ . 25789 1 293 . 1 1 31 31 PHE N N 15 121.793 0.5 . 1 . . . . 31 PHE N . 25789 1 294 . 1 1 32 32 SER H H 1 8.661 0.04 . 1 . . . . 32 SER H . 25789 1 295 . 1 1 32 32 SER HA H 1 3.785 0.04 . 1 . . . . 32 SER HA . 25789 1 296 . 1 1 32 32 SER HB2 H 1 4.042 0.04 . 1 . . . . 32 SER HB2 . 25789 1 297 . 1 1 32 32 SER C C 13 175.874 0.5 . 1 . . . . 32 SER C . 25789 1 298 . 1 1 32 32 SER CA C 13 61.991 0.5 . 1 . . . . 32 SER CA . 25789 1 299 . 1 1 32 32 SER CB C 13 62.697 0.5 . 1 . . . . 32 SER CB . 25789 1 300 . 1 1 32 32 SER N N 15 116.875 0.5 . 1 . . . . 32 SER N . 25789 1 301 . 1 1 33 33 ALA H H 1 7.977 0.04 . 1 . . . . 33 ALA H . 25789 1 302 . 1 1 33 33 ALA HA H 1 3.877 0.04 . 1 . . . . 33 ALA HA . 25789 1 303 . 1 1 33 33 ALA HB1 H 1 1.323 0.04 . 1 . . . . 33 ALA HB1 . 25789 1 304 . 1 1 33 33 ALA HB2 H 1 1.323 0.04 . 1 . . . . 33 ALA HB2 . 25789 1 305 . 1 1 33 33 ALA HB3 H 1 1.323 0.04 . 1 . . . . 33 ALA HB3 . 25789 1 306 . 1 1 33 33 ALA C C 13 178.824 0.5 . 1 . . . . 33 ALA C . 25789 1 307 . 1 1 33 33 ALA CA C 13 55.115 0.5 . 1 . . . . 33 ALA CA . 25789 1 308 . 1 1 33 33 ALA CB C 13 18.889 0.5 . 1 . . . . 33 ALA CB . 25789 1 309 . 1 1 33 33 ALA N N 15 122.924 0.5 . 1 . . . . 33 ALA N . 25789 1 310 . 1 1 34 34 GLN H H 1 7.177 0.04 . 1 . . . . 34 GLN H . 25789 1 311 . 1 1 34 34 GLN HA H 1 3.595 0.04 . 1 . . . . 34 GLN HA . 25789 1 312 . 1 1 34 34 GLN HB2 H 1 1.657 0.04 . 2 . . . . 34 GLN HB2 . 25789 1 313 . 1 1 34 34 GLN HB3 H 1 2.179 0.04 . 2 . . . . 34 GLN HB3 . 25789 1 314 . 1 1 34 34 GLN HG2 H 1 2.042 0.04 . 2 . . . . 34 GLN HG2 . 25789 1 315 . 1 1 34 34 GLN HG3 H 1 3.099 0.04 . 2 . . . . 34 GLN HG3 . 25789 1 316 . 1 1 34 34 GLN HE21 H 1 6.915 0.04 . 2 . . . . 34 GLN HE21 . 25789 1 317 . 1 1 34 34 GLN HE22 H 1 7.962 0.04 . 2 . . . . 34 GLN HE22 . 25789 1 318 . 1 1 34 34 GLN C C 13 178.745 0.5 . 1 . . . . 34 GLN C . 25789 1 319 . 1 1 34 34 GLN CA C 13 58.880 0.5 . 1 . . . . 34 GLN CA . 25789 1 320 . 1 1 34 34 GLN CB C 13 27.349 0.5 . 1 . . . . 34 GLN CB . 25789 1 321 . 1 1 34 34 GLN CG C 13 31.092 0.5 . 1 . . . . 34 GLN CG . 25789 1 322 . 1 1 34 34 GLN N N 15 119.261 0.5 . 1 . . . . 34 GLN N . 25789 1 323 . 1 1 34 34 GLN NE2 N 15 111.618 0.5 . 1 . . . . 34 GLN NE2 . 25789 1 324 . 1 1 35 35 GLN H H 1 7.716 0.04 . 1 . . . . 35 GLN H . 25789 1 325 . 1 1 35 35 GLN HA H 1 4.008 0.04 . 1 . . . . 35 GLN HA . 25789 1 326 . 1 1 35 35 GLN HB2 H 1 1.112 0.04 . 2 . . . . 35 GLN HB2 . 25789 1 327 . 1 1 35 35 GLN HB3 H 1 1.878 0.04 . 2 . . . . 35 GLN HB3 . 25789 1 328 . 1 1 35 35 GLN HG2 H 1 2.008 0.04 . 2 . . . . 35 GLN HG2 . 25789 1 329 . 1 1 35 35 GLN HG3 H 1 2.160 0.04 . 2 . . . . 35 GLN HG3 . 25789 1 330 . 1 1 35 35 GLN HE21 H 1 7.035 0.04 . 2 . . . . 35 GLN HE21 . 25789 1 331 . 1 1 35 35 GLN HE22 H 1 7.695 0.04 . 2 . . . . 35 GLN HE22 . 25789 1 332 . 1 1 35 35 GLN C C 13 176.948 0.5 . 1 . . . . 35 GLN C . 25789 1 333 . 1 1 35 35 GLN CA C 13 57.174 0.5 . 1 . . . . 35 GLN CA . 25789 1 334 . 1 1 35 35 GLN CB C 13 29.865 0.5 . 1 . . . . 35 GLN CB . 25789 1 335 . 1 1 35 35 GLN N N 15 122.346 0.5 . 1 . . . . 35 GLN N . 25789 1 336 . 1 1 35 35 GLN NE2 N 15 113.592 0.5 . 1 . . . . 35 GLN NE2 . 25789 1 337 . 1 1 36 36 GLU H H 1 8.239 0.04 . 1 . . . . 36 GLU H . 25789 1 338 . 1 1 36 36 GLU HA H 1 3.891 0.04 . 1 . . . . 36 GLU HA . 25789 1 339 . 1 1 36 36 GLU HB2 H 1 1.963 0.04 . 2 . . . . 36 GLU HB2 . 25789 1 340 . 1 1 36 36 GLU HB3 H 1 2.052 0.04 . 2 . . . . 36 GLU HB3 . 25789 1 341 . 1 1 36 36 GLU HG2 H 1 2.245 0.04 . 2 . . . . 36 GLU HG2 . 25789 1 342 . 1 1 36 36 GLU HG3 H 1 2.476 0.04 . 2 . . . . 36 GLU HG3 . 25789 1 343 . 1 1 36 36 GLU C C 13 179.191 0.5 . 1 . . . . 36 GLU C . 25789 1 344 . 1 1 36 36 GLU CA C 13 58.444 0.5 . 1 . . . . 36 GLU CA . 25789 1 345 . 1 1 36 36 GLU CB C 13 30.860 0.5 . 1 . . . . 36 GLU CB . 25789 1 346 . 1 1 36 36 GLU CG C 13 36.758 0.5 . 1 . . . . 36 GLU CG . 25789 1 347 . 1 1 36 36 GLU N N 15 114.288 0.5 . 1 . . . . 36 GLU N . 25789 1 348 . 1 1 37 37 GLN H H 1 7.644 0.04 . 1 . . . . 37 GLN H . 25789 1 349 . 1 1 37 37 GLN HA H 1 4.382 0.04 . 1 . . . . 37 GLN HA . 25789 1 350 . 1 1 37 37 GLN HB2 H 1 2.068 0.04 . 1 . . . . 37 GLN HB2 . 25789 1 351 . 1 1 37 37 GLN HG2 H 1 2.307 0.04 . 2 . . . . 37 GLN HG2 . 25789 1 352 . 1 1 37 37 GLN HG3 H 1 3.377 0.04 . 2 . . . . 37 GLN HG3 . 25789 1 353 . 1 1 37 37 GLN HE21 H 1 6.920 0.04 . 2 . . . . 37 GLN HE21 . 25789 1 354 . 1 1 37 37 GLN HE22 H 1 7.986 0.04 . 2 . . . . 37 GLN HE22 . 25789 1 355 . 1 1 37 37 GLN C C 13 177.125 0.5 . 1 . . . . 37 GLN C . 25789 1 356 . 1 1 37 37 GLN CA C 13 56.848 0.5 . 1 . . . . 37 GLN CA . 25789 1 357 . 1 1 37 37 GLN CB C 13 30.442 0.5 . 1 . . . . 37 GLN CB . 25789 1 358 . 1 1 37 37 GLN CG C 13 34.028 0.5 . 1 . . . . 37 GLN CG . 25789 1 359 . 1 1 37 37 GLN N N 15 112.767 0.5 . 1 . . . . 37 GLN N . 25789 1 360 . 1 1 37 37 GLN NE2 N 15 111.726 0.5 . 1 . . . . 37 GLN NE2 . 25789 1 361 . 1 1 38 38 CYS H H 1 7.704 0.04 . 1 . . . . 38 CYS H . 25789 1 362 . 1 1 38 38 CYS HA H 1 5.033 0.04 . 1 . . . . 38 CYS HA . 25789 1 363 . 1 1 38 38 CYS HB2 H 1 2.873 0.04 . 2 . . . . 38 CYS HB2 . 25789 1 364 . 1 1 38 38 CYS HB3 H 1 3.051 0.04 . 2 . . . . 38 CYS HB3 . 25789 1 365 . 1 1 38 38 CYS C C 13 174.561 0.5 . 1 . . . . 38 CYS C . 25789 1 366 . 1 1 38 38 CYS CA C 13 54.813 0.5 . 1 . . . . 38 CYS CA . 25789 1 367 . 1 1 38 38 CYS CB C 13 41.981 0.5 . 1 . . . . 38 CYS CB . 25789 1 368 . 1 1 38 38 CYS N N 15 115.172 0.5 . 1 . . . . 38 CYS N . 25789 1 369 . 1 1 39 39 ASP H H 1 7.824 0.04 . 1 . . . . 39 ASP H . 25789 1 370 . 1 1 39 39 ASP HA H 1 5.035 0.04 . 1 . . . . 39 ASP HA . 25789 1 371 . 1 1 39 39 ASP HB2 H 1 2.462 0.04 . 2 . . . . 39 ASP HB2 . 25789 1 372 . 1 1 39 39 ASP HB3 H 1 2.806 0.04 . 2 . . . . 39 ASP HB3 . 25789 1 373 . 1 1 39 39 ASP CA C 13 51.652 0.5 . 1 . . . . 39 ASP CA . 25789 1 374 . 1 1 39 39 ASP CB C 13 41.995 0.5 . 1 . . . . 39 ASP CB . 25789 1 375 . 1 1 39 39 ASP N N 15 118.112 0.5 . 1 . . . . 39 ASP N . 25789 1 376 . 1 1 40 40 PRO HA H 1 4.682 0.04 . 1 . . . . 40 PRO HA . 25789 1 377 . 1 1 40 40 PRO HB2 H 1 2.003 0.04 . 2 . . . . 40 PRO HB2 . 25789 1 378 . 1 1 40 40 PRO HB3 H 1 2.377 0.04 . 2 . . . . 40 PRO HB3 . 25789 1 379 . 1 1 40 40 PRO HG2 H 1 1.883 0.04 . 1 . . . . 40 PRO HG2 . 25789 1 380 . 1 1 40 40 PRO HD2 H 1 3.589 0.04 . 2 . . . . 40 PRO HD2 . 25789 1 381 . 1 1 40 40 PRO HD3 H 1 3.839 0.04 . 2 . . . . 40 PRO HD3 . 25789 1 382 . 1 1 40 40 PRO C C 13 177.751 0.5 . 1 . . . . 40 PRO C . 25789 1 383 . 1 1 40 40 PRO CA C 13 63.531 0.5 . 1 . . . . 40 PRO CA . 25789 1 384 . 1 1 40 40 PRO CB C 13 32.479 0.5 . 1 . . . . 40 PRO CB . 25789 1 385 . 1 1 40 40 PRO CD C 13 50.390 0.5 . 1 . . . . 40 PRO CD . 25789 1 386 . 1 1 41 41 ASN H H 1 8.183 0.04 . 1 . . . . 41 ASN H . 25789 1 387 . 1 1 41 41 ASN HA H 1 4.710 0.04 . 1 . . . . 41 ASN HA . 25789 1 388 . 1 1 41 41 ASN HB2 H 1 2.882 0.04 . 1 . . . . 41 ASN HB2 . 25789 1 389 . 1 1 41 41 ASN HD21 H 1 7.450 0.04 . 1 . . . . 41 ASN HD21 . 25789 1 390 . 1 1 41 41 ASN C C 13 175.877 0.5 . 1 . . . . 41 ASN C . 25789 1 391 . 1 1 41 41 ASN CA C 13 53.533 0.5 . 1 . . . . 41 ASN CA . 25789 1 392 . 1 1 41 41 ASN CB C 13 39.317 0.5 . 1 . . . . 41 ASN CB . 25789 1 393 . 1 1 41 41 ASN N N 15 114.538 0.5 . 1 . . . . 41 ASN N . 25789 1 394 . 1 1 41 41 ASN ND2 N 15 115.432 0.5 . 1 . . . . 41 ASN ND2 . 25789 1 395 . 1 1 42 42 ILE H H 1 7.260 0.04 . 1 . . . . 42 ILE H . 25789 1 396 . 1 1 42 42 ILE HA H 1 4.188 0.04 . 1 . . . . 42 ILE HA . 25789 1 397 . 1 1 42 42 ILE HB H 1 1.940 0.04 . 1 . . . . 42 ILE HB . 25789 1 398 . 1 1 42 42 ILE HG12 H 1 1.338 0.04 . 2 . . . . 42 ILE HG12 . 25789 1 399 . 1 1 42 42 ILE HG13 H 1 1.636 0.04 . 2 . . . . 42 ILE HG13 . 25789 1 400 . 1 1 42 42 ILE HG21 H 1 0.911 0.04 . 1 . . . . 42 ILE HG21 . 25789 1 401 . 1 1 42 42 ILE HG22 H 1 0.911 0.04 . 1 . . . . 42 ILE HG22 . 25789 1 402 . 1 1 42 42 ILE HG23 H 1 0.911 0.04 . 1 . . . . 42 ILE HG23 . 25789 1 403 . 1 1 42 42 ILE HD11 H 1 0.633 0.04 . 1 . . . . 42 ILE HD11 . 25789 1 404 . 1 1 42 42 ILE HD12 H 1 0.633 0.04 . 1 . . . . 42 ILE HD12 . 25789 1 405 . 1 1 42 42 ILE HD13 H 1 0.633 0.04 . 1 . . . . 42 ILE HD13 . 25789 1 406 . 1 1 42 42 ILE C C 13 174.947 0.5 . 1 . . . . 42 ILE C . 25789 1 407 . 1 1 42 42 ILE CA C 13 62.863 0.5 . 1 . . . . 42 ILE CA . 25789 1 408 . 1 1 42 42 ILE CB C 13 39.653 0.5 . 1 . . . . 42 ILE CB . 25789 1 409 . 1 1 42 42 ILE CG1 C 13 25.383 0.5 . 1 . . . . 42 ILE CG1 . 25789 1 410 . 1 1 42 42 ILE CG2 C 13 17.314 0.5 . 1 . . . . 42 ILE CG2 . 25789 1 411 . 1 1 42 42 ILE CD1 C 13 14.048 0.5 . 1 . . . . 42 ILE CD1 . 25789 1 412 . 1 1 42 42 ILE N N 15 117.609 0.5 . 1 . . . . 42 ILE N . 25789 1 413 . 1 1 43 43 THR H H 1 8.828 0.04 . 1 . . . . 43 THR H . 25789 1 414 . 1 1 43 43 THR HA H 1 4.814 0.04 . 1 . . . . 43 THR HA . 25789 1 415 . 1 1 43 43 THR HB H 1 4.203 0.04 . 1 . . . . 43 THR HB . 25789 1 416 . 1 1 43 43 THR HG21 H 1 1.178 0.04 . 1 . . . . 43 THR HG21 . 25789 1 417 . 1 1 43 43 THR HG22 H 1 1.178 0.04 . 1 . . . . 43 THR HG22 . 25789 1 418 . 1 1 43 43 THR HG23 H 1 1.178 0.04 . 1 . . . . 43 THR HG23 . 25789 1 419 . 1 1 43 43 THR C C 13 173.737 0.5 . 1 . . . . 43 THR C . 25789 1 420 . 1 1 43 43 THR CA C 13 60.118 0.5 . 1 . . . . 43 THR CA . 25789 1 421 . 1 1 43 43 THR CB C 13 72.559 0.5 . 1 . . . . 43 THR CB . 25789 1 422 . 1 1 43 43 THR CG2 C 13 22.174 0.5 . 1 . . . . 43 THR CG2 . 25789 1 423 . 1 1 43 43 THR N N 15 114.448 0.5 . 1 . . . . 43 THR N . 25789 1 424 . 1 1 44 44 ILE H H 1 8.487 0.04 . 1 . . . . 44 ILE H . 25789 1 425 . 1 1 44 44 ILE HA H 1 3.475 0.04 . 1 . . . . 44 ILE HA . 25789 1 426 . 1 1 44 44 ILE HB H 1 1.441 0.04 . 1 . . . . 44 ILE HB . 25789 1 427 . 1 1 44 44 ILE HG12 H 1 -0.595 0.04 . 2 . . . . 44 ILE HG12 . 25789 1 428 . 1 1 44 44 ILE HG13 H 1 0.022 0.04 . 2 . . . . 44 ILE HG13 . 25789 1 429 . 1 1 44 44 ILE HG21 H 1 0.356 0.04 . 1 . . . . 44 ILE HG21 . 25789 1 430 . 1 1 44 44 ILE HG22 H 1 0.356 0.04 . 1 . . . . 44 ILE HG22 . 25789 1 431 . 1 1 44 44 ILE HG23 H 1 0.356 0.04 . 1 . . . . 44 ILE HG23 . 25789 1 432 . 1 1 44 44 ILE HD11 H 1 0.380 0.04 . 1 . . . . 44 ILE HD11 . 25789 1 433 . 1 1 44 44 ILE HD12 H 1 0.380 0.04 . 1 . . . . 44 ILE HD12 . 25789 1 434 . 1 1 44 44 ILE HD13 H 1 0.380 0.04 . 1 . . . . 44 ILE HD13 . 25789 1 435 . 1 1 44 44 ILE C C 13 176.400 0.5 . 1 . . . . 44 ILE C . 25789 1 436 . 1 1 44 44 ILE CA C 13 62.849 0.5 . 1 . . . . 44 ILE CA . 25789 1 437 . 1 1 44 44 ILE CB C 13 37.712 0.5 . 1 . . . . 44 ILE CB . 25789 1 438 . 1 1 44 44 ILE CG1 C 13 27.287 0.5 . 1 . . . . 44 ILE CG1 . 25789 1 439 . 1 1 44 44 ILE CG2 C 13 16.857 0.5 . 1 . . . . 44 ILE CG2 . 25789 1 440 . 1 1 44 44 ILE CD1 C 13 12.865 0.5 . 1 . . . . 44 ILE CD1 . 25789 1 441 . 1 1 44 44 ILE N N 15 121.256 0.5 . 1 . . . . 44 ILE N . 25789 1 442 . 1 1 45 45 ALA H H 1 9.195 0.04 . 1 . . . . 45 ALA H . 25789 1 443 . 1 1 45 45 ALA HA H 1 4.210 0.04 . 1 . . . . 45 ALA HA . 25789 1 444 . 1 1 45 45 ALA HB1 H 1 1.168 0.04 . 1 . . . . 45 ALA HB1 . 25789 1 445 . 1 1 45 45 ALA HB2 H 1 1.168 0.04 . 1 . . . . 45 ALA HB2 . 25789 1 446 . 1 1 45 45 ALA HB3 H 1 1.168 0.04 . 1 . . . . 45 ALA HB3 . 25789 1 447 . 1 1 45 45 ALA C C 13 178.725 0.5 . 1 . . . . 45 ALA C . 25789 1 448 . 1 1 45 45 ALA CA C 13 54.537 0.5 . 1 . . . . 45 ALA CA . 25789 1 449 . 1 1 45 45 ALA CB C 13 19.216 0.5 . 1 . . . . 45 ALA CB . 25789 1 450 . 1 1 45 45 ALA N N 15 135.414 0.5 . 1 . . . . 45 ALA N . 25789 1 451 . 1 1 46 46 HIS H H 1 7.240 0.04 . 1 . . . . 46 HIS H . 25789 1 452 . 1 1 46 46 HIS HA H 1 4.608 0.04 . 1 . . . . 46 HIS HA . 25789 1 453 . 1 1 46 46 HIS HB2 H 1 3.204 0.04 . 2 . . . . 46 HIS HB2 . 25789 1 454 . 1 1 46 46 HIS HB3 H 1 3.820 0.04 . 2 . . . . 46 HIS HB3 . 25789 1 455 . 1 1 46 46 HIS HD2 H 1 7.212 0.04 . 1 . . . . 46 HIS HD2 . 25789 1 456 . 1 1 46 46 HIS HE1 H 1 8.735 0.04 . 1 . . . . 46 HIS HE1 . 25789 1 457 . 1 1 46 46 HIS C C 13 173.062 0.5 . 1 . . . . 46 HIS C . 25789 1 458 . 1 1 46 46 HIS CA C 13 54.573 0.5 . 1 . . . . 46 HIS CA . 25789 1 459 . 1 1 46 46 HIS CB C 13 29.351 0.5 . 1 . . . . 46 HIS CB . 25789 1 460 . 1 1 46 46 HIS CD2 C 13 121.406 0.5 . 1 . . . . 46 HIS CD2 . 25789 1 461 . 1 1 46 46 HIS CE1 C 13 137.116 0.5 . 1 . . . . 46 HIS CE1 . 25789 1 462 . 1 1 46 46 HIS N N 15 106.909 0.5 . 1 . . . . 46 HIS N . 25789 1 463 . 1 1 47 47 MET H H 1 9.092 0.04 . 1 . . . . 47 MET H . 25789 1 464 . 1 1 47 47 MET HA H 1 4.655 0.04 . 1 . . . . 47 MET HA . 25789 1 465 . 1 1 47 47 MET HB2 H 1 2.048 0.04 . 2 . . . . 47 MET HB2 . 25789 1 466 . 1 1 47 47 MET HB3 H 1 2.894 0.04 . 2 . . . . 47 MET HB3 . 25789 1 467 . 1 1 47 47 MET HE1 H 1 1.872 0.04 . 1 . . . . 47 MET HE1 . 25789 1 468 . 1 1 47 47 MET HE2 H 1 1.872 0.04 . 1 . . . . 47 MET HE2 . 25789 1 469 . 1 1 47 47 MET HE3 H 1 1.872 0.04 . 1 . . . . 47 MET HE3 . 25789 1 470 . 1 1 47 47 MET C C 13 179.036 0.5 . 1 . . . . 47 MET C . 25789 1 471 . 1 1 47 47 MET CA C 13 54.965 0.5 . 1 . . . . 47 MET CA . 25789 1 472 . 1 1 47 47 MET CB C 13 31.458 0.5 . 1 . . . . 47 MET CB . 25789 1 473 . 1 1 47 47 MET CE C 13 16.877 0.5 . 1 . . . . 47 MET CE . 25789 1 474 . 1 1 47 47 MET N N 15 119.326 0.5 . 1 . . . . 47 MET N . 25789 1 475 . 1 1 48 48 GLY H H 1 8.162 0.04 . 1 . . . . 48 GLY H . 25789 1 476 . 1 1 48 48 GLY HA2 H 1 3.379 0.04 . 2 . . . . 48 GLY HA2 . 25789 1 477 . 1 1 48 48 GLY HA3 H 1 4.519 0.04 . 2 . . . . 48 GLY HA3 . 25789 1 478 . 1 1 48 48 GLY C C 13 170.539 0.5 . 1 . . . . 48 GLY C . 25789 1 479 . 1 1 48 48 GLY CA C 13 44.288 0.5 . 1 . . . . 48 GLY CA . 25789 1 480 . 1 1 48 48 GLY N N 15 114.963 0.5 . 1 . . . . 48 GLY N . 25789 1 481 . 1 1 49 49 GLU H H 1 8.225 0.04 . 1 . . . . 49 GLU H . 25789 1 482 . 1 1 49 49 GLU HA H 1 3.971 0.04 . 1 . . . . 49 GLU HA . 25789 1 483 . 1 1 49 49 GLU HB2 H 1 1.975 0.04 . 2 . . . . 49 GLU HB2 . 25789 1 484 . 1 1 49 49 GLU HB3 H 1 2.208 0.04 . 2 . . . . 49 GLU HB3 . 25789 1 485 . 1 1 49 49 GLU C C 13 178.243 0.5 . 1 . . . . 49 GLU C . 25789 1 486 . 1 1 49 49 GLU CA C 13 56.770 0.5 . 1 . . . . 49 GLU CA . 25789 1 487 . 1 1 49 49 GLU CB C 13 30.475 0.5 . 1 . . . . 49 GLU CB . 25789 1 488 . 1 1 49 49 GLU N N 15 113.303 0.5 . 1 . . . . 49 GLU N . 25789 1 489 . 1 1 50 50 CYS H H 1 8.373 0.04 . 1 . . . . 50 CYS H . 25789 1 490 . 1 1 50 50 CYS HA H 1 4.396 0.04 . 1 . . . . 50 CYS HA . 25789 1 491 . 1 1 50 50 CYS HB2 H 1 2.593 0.04 . 2 . . . . 50 CYS HB2 . 25789 1 492 . 1 1 50 50 CYS HB3 H 1 3.164 0.04 . 2 . . . . 50 CYS HB3 . 25789 1 493 . 1 1 50 50 CYS CA C 13 56.403 0.5 . 1 . . . . 50 CYS CA . 25789 1 494 . 1 1 50 50 CYS CB C 13 38.074 0.5 . 1 . . . . 50 CYS CB . 25789 1 495 . 1 1 50 50 CYS N N 15 124.377 0.5 . 1 . . . . 50 CYS N . 25789 1 stop_ save_