data_15900 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15900 _Entry.Title ; MMP23, a metalloprotease with a toxin-like potassium channel blocking domain and immunomodulatory role with relevance in prostate cancer ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-07-31 _Entry.Accession_date 2008-07-31 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _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.Entry_ID 1 Keith Khoo . K. . 15900 2 Zhiping Feng . . . 15900 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' . 15900 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID metalloprotease . 15900 MMP23 . 15900 'potassium channel' . 15900 toxin . 15900 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15900 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 270 15900 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 3 . . 2010-06-02 2008-07-31 update BMRB 'edit assembly name' 15900 2 . . 2010-03-16 2008-07-31 update BMRB 'completed entry citation' 15900 1 . . 2009-12-11 2008-07-31 original author 'original release' 15900 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2K72 'BMRB Entry Tracking System' 15900 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15900 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19965868 _Citation.Full_citation . _Citation.Title 'Potassium channel modulation by a toxin domain in matrix metalloprotease 23.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 285 _Citation.Journal_issue 12 _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 9124 _Citation.Page_last 9136 _Citation.Year 2010 _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.Entry_ID _Citation_author.Citation_ID 1 Srikant Rangaraju . . . 15900 1 2 Keith Khoo . K. . 15900 1 3 Zhi-Ping Feng . . . 15900 1 4 George Crossley . . . 15900 1 5 Daniel Nugent . . . 15900 1 6 Ilya Khaytin . . . 15900 1 7 Victor Chi . . . 15900 1 8 Cory Pham . . . 15900 1 9 Peter Calabresi . . . 15900 1 10 Michael Pennington . W. . 15900 1 11 Raymond Norton . S. . 15900 1 12 'K. George' Chandy . . . 15900 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15900 _Assembly.ID 1 _Assembly.Name MMP23-BgK _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 MMP23-BgK 1 $MMP23-BgK A . yes native no no . . . 15900 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 disulphide 1 . 1 MMP23-BgK 1 CYS 3 3 SG . 1 MMP23-BgK 1 CYS 37 37 SG . MMP23-BgK 3 CYS SG . MMP23-BgK 37 CYS SG 15900 1 2 disulphide 1 . 1 MMP23-BgK 1 CYS 10 10 SG . 1 MMP23-BgK 1 CYS 30 30 SG . MMP23-BgK 10 CYS SG . MMP23-BgK 30 CYS SG 15900 1 3 disulphide 1 . 1 MMP23-BgK 1 CYS 19 19 SG . 1 MMP23-BgK 1 CYS 34 34 SG . MMP23-BgK 19 CYS SG . MMP23-BgK 34 CYS SG 15900 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MMP23-BgK _Entity.Sf_category entity _Entity.Sf_framecode MMP23-BgK _Entity.Entry_ID 15900 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MMP23-BgK _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 ; YGCLDRIFVCTSWARKGFCD VRQRLMKRLCPRSCDFC ; _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 37 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4442.344 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2K72 . "Solution Nmr Structure Of Toxin-Like Potassium Channel Blocking Domain In Mmp23" . . . . . 100.00 37 100.00 100.00 5.88e-17 . . . . 15900 1 2 no DBJ BAA24832 . "MIFR [Rattus norvegicus]" . . . . . 100.00 391 100.00 100.00 7.64e-17 . . . . 15900 1 3 no DBJ BAE27223 . "unnamed protein product [Mus musculus]" . . . . . 100.00 391 97.30 97.30 2.91e-16 . . . . 15900 1 4 no GB AAC34886 . "CAMP metalloproteinase [Mus musculus]" . . . . . 100.00 391 97.30 97.30 2.91e-16 . . . . 15900 1 5 no GB AAH86586 . "Matrix metallopeptidase 23 [Rattus norvegicus]" . . . . . 100.00 391 100.00 100.00 7.64e-17 . . . . 15900 1 6 no GB AAI07358 . "Matrix metallopeptidase 23 [Mus musculus]" . . . . . 100.00 391 97.30 97.30 2.91e-16 . . . . 15900 1 7 no GB AAI07359 . "Mmp23 protein [Mus musculus]" . . . . . 100.00 377 97.30 97.30 2.43e-16 . . . . 15900 1 8 no GB EDL15021 . "matrix metallopeptidase 23 [Mus musculus]" . . . . . 100.00 391 97.30 97.30 2.91e-16 . . . . 15900 1 9 no REF NP_036115 . "matrix metalloproteinase-23 [Mus musculus]" . . . . . 100.00 391 97.30 97.30 2.91e-16 . . . . 15900 1 10 no REF NP_446058 . "matrix metalloproteinase-23 [Rattus norvegicus]" . . . . . 100.00 391 100.00 100.00 7.64e-17 . . . . 15900 1 11 no REF XP_006538942 . "PREDICTED: matrix metalloproteinase-23 isoform X2 [Mus musculus]" . . . . . 100.00 420 97.30 97.30 5.76e-18 . . . . 15900 1 12 no REF XP_006538943 . "PREDICTED: matrix metalloproteinase-23 isoform X2 [Mus musculus]" . . . . . 100.00 420 97.30 97.30 5.76e-18 . . . . 15900 1 13 no REF XP_006538944 . "PREDICTED: matrix metalloproteinase-23 isoform X3 [Mus musculus]" . . . . . 100.00 406 97.30 97.30 4.74e-18 . . . . 15900 1 14 no SP O88272 . "RecName: Full=Matrix metalloproteinase-23; Short=MMP-23; AltName: Full=metalloprotease in the female reproductive tract; Short=" . . . . . 100.00 391 100.00 100.00 7.64e-17 . . . . 15900 1 15 no SP O88676 . "RecName: Full=Matrix metalloproteinase-23; Short=MMP-23; AltName: Full=CAMP metalloproteinase; Short=CA-MMP; Contains: RecName:" . . . . . 100.00 391 97.30 97.30 2.91e-16 . . . . 15900 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 . TYR . 15900 1 2 . GLY . 15900 1 3 . CYS . 15900 1 4 . LEU . 15900 1 5 . ASP . 15900 1 6 . ARG . 15900 1 7 . ILE . 15900 1 8 . PHE . 15900 1 9 . VAL . 15900 1 10 . CYS . 15900 1 11 . THR . 15900 1 12 . SER . 15900 1 13 . TRP . 15900 1 14 . ALA . 15900 1 15 . ARG . 15900 1 16 . LYS . 15900 1 17 . GLY . 15900 1 18 . PHE . 15900 1 19 . CYS . 15900 1 20 . ASP . 15900 1 21 . VAL . 15900 1 22 . ARG . 15900 1 23 . GLN . 15900 1 24 . ARG . 15900 1 25 . LEU . 15900 1 26 . MET . 15900 1 27 . LYS . 15900 1 28 . ARG . 15900 1 29 . LEU . 15900 1 30 . CYS . 15900 1 31 . PRO . 15900 1 32 . ARG . 15900 1 33 . SER . 15900 1 34 . CYS . 15900 1 35 . ASP . 15900 1 36 . PHE . 15900 1 37 . CYS . 15900 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 . TYR 1 1 15900 1 . GLY 2 2 15900 1 . CYS 3 3 15900 1 . LEU 4 4 15900 1 . ASP 5 5 15900 1 . ARG 6 6 15900 1 . ILE 7 7 15900 1 . PHE 8 8 15900 1 . VAL 9 9 15900 1 . CYS 10 10 15900 1 . THR 11 11 15900 1 . SER 12 12 15900 1 . TRP 13 13 15900 1 . ALA 14 14 15900 1 . ARG 15 15 15900 1 . LYS 16 16 15900 1 . GLY 17 17 15900 1 . PHE 18 18 15900 1 . CYS 19 19 15900 1 . ASP 20 20 15900 1 . VAL 21 21 15900 1 . ARG 22 22 15900 1 . GLN 23 23 15900 1 . ARG 24 24 15900 1 . LEU 25 25 15900 1 . MET 26 26 15900 1 . LYS 27 27 15900 1 . ARG 28 28 15900 1 . LEU 29 29 15900 1 . CYS 30 30 15900 1 . PRO 31 31 15900 1 . ARG 32 32 15900 1 . SER 33 33 15900 1 . CYS 34 34 15900 1 . ASP 35 35 15900 1 . PHE 36 36 15900 1 . CYS 37 37 15900 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 15900 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $MMP23-BgK . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . . . . . . . . . 15900 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 15900 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $MMP23-BgK . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15900 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_94%H2O_6%D2O _Sample.Sf_category sample _Sample.Sf_framecode 94%H2O_6%D2O _Sample.Entry_ID 15900 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '94% H2O/6% 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 MMP23-BgK 'natural abundance' . . 1 $MMP23-BgK . . 2.26 . . mM . . . . 15900 1 2 H2O 'natural abundance' . . . . . . 94 . . % . . . . 15900 1 3 D2O '[U-100% 2H]' . . . . . . 6 . . % . . . . 15900 1 stop_ save_ save_100%D2O _Sample.Sf_category sample _Sample.Sf_framecode 100%D2O _Sample.Entry_ID 15900 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 MMP23-BgK 'natural abundance' . . 1 $MMP23-BgK . . 2.2-2.3 . . mM . . . . 15900 2 2 D2O '[U-100% 2H]' . . . . . . 100 . . % . . . . 15900 2 stop_ save_ ####################### # Sample conditions # ####################### save_278K_pH5.00 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode 278K_pH5.00 _Sample_condition_list.Entry_ID 15900 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.00 . pH 15900 1 pressure 1 . atm 15900 1 temperature 278 . K 15900 1 stop_ save_ save_293K_pH5.00 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode 293K_pH5.00 _Sample_condition_list.Entry_ID 15900 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.00 . pH 15900 2 pressure 1 . atm 15900 2 temperature 293 . K 15900 2 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 15900 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 15900 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15900 1 'structure solution' 15900 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 15900 _Software.ID 2 _Software.Name XEASY _Software.Version v1.3.13 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 15900 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15900 2 'peak picking' 15900 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 15900 _Software.ID 3 _Software.Name TOPSPIN _Software.Version v1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15900 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15900 3 processing 15900 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 15900 _Software.ID 4 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 15900 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15900 4 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 15900 _Software.ID 5 _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' . . 15900 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 15900 5 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 15900 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15900 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 15900 _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 DRX . 600 . . . 15900 1 2 spectrometer_2 Bruker Avance . 500 . . . 15900 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 15900 _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 $94%H2O_6%D2O isotropic . . 1 $278K_pH5.00 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15900 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $94%H2O_6%D2O isotropic . . 1 $278K_pH5.00 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15900 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $94%H2O_6%D2O isotropic . . 2 $293K_pH5.00 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15900 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $94%H2O_6%D2O isotropic . . 2 $293K_pH5.00 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15900 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $94%H2O_6%D2O isotropic . . 2 $293K_pH5.00 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15900 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $100%D2O isotropic . . 1 $278K_pH5.00 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15900 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $100%D2O isotropic . . 1 $278K_pH5.00 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15900 1 8 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $94%H2O_6%D2O isotropic . . 2 $293K_pH5.00 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15900 1 9 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $94%H2O_6%D2O isotropic . . 2 $293K_pH5.00 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15900 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15900 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water 'methyl protons' . . . . ppm 0.00 internal indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 15900 1 H 1 dioxane 'methyl protons' . . . . ppm 3.75 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 15900 1 N 15 water 'methyl protons' . . . . ppm 0.00 internal indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 15900 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 15900 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $293K_pH5.00 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _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' . . . 15900 1 2 '2D 1H-1H NOESY' . . . 15900 1 4 '2D 1H-13C HSQC' . . . 15900 1 5 '2D 1H-15N HSQC' . . . 15900 1 6 '2D 1H-1H TOCSY' . . . 15900 1 7 '2D 1H-1H NOESY' . . . 15900 1 8 '2D 1H-1H TOCSY' . . . 15900 1 9 '2D 1H-1H NOESY' . . . 15900 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 TYR HA H 1 4.24 0.02 . 1 . . . . 1 TYR HA . 15900 1 2 . 1 1 1 1 TYR HB2 H 1 3.15 0.02 . 2 . . . . 1 TYR HB2 . 15900 1 3 . 1 1 1 1 TYR HB3 H 1 3.15 0.02 . 2 . . . . 1 TYR HB3 . 15900 1 4 . 1 1 1 1 TYR HD1 H 1 7.18 0.02 . 3 . . . . 1 TYR HD1 . 15900 1 5 . 1 1 1 1 TYR HD2 H 1 7.18 0.02 . 3 . . . . 1 TYR HD2 . 15900 1 6 . 1 1 1 1 TYR HE1 H 1 6.88 0.02 . 3 . . . . 1 TYR HE1 . 15900 1 7 . 1 1 1 1 TYR HE2 H 1 6.88 0.02 . 3 . . . . 1 TYR HE2 . 15900 1 8 . 1 1 2 2 GLY H H 1 8.69 0.02 . 1 . . . . 2 GLY H . 15900 1 9 . 1 1 2 2 GLY HA2 H 1 3.90 0.02 . 2 . . . . 2 GLY HA2 . 15900 1 10 . 1 1 2 2 GLY HA3 H 1 3.90 0.02 . 2 . . . . 2 GLY HA3 . 15900 1 11 . 1 1 3 3 CYS H H 1 8.70 0.02 . 1 . . . . 3 CYS H . 15900 1 12 . 1 1 3 3 CYS HA H 1 4.71 0.02 . 1 . . . . 3 CYS HA . 15900 1 13 . 1 1 3 3 CYS HB2 H 1 3.15 0.02 . 2 . . . . 3 CYS HB2 . 15900 1 14 . 1 1 3 3 CYS HB3 H 1 3.15 0.02 . 2 . . . . 3 CYS HB3 . 15900 1 15 . 1 1 4 4 LEU H H 1 8.10 0.02 . 1 . . . . 4 LEU H . 15900 1 16 . 1 1 4 4 LEU HA H 1 4.71 0.02 . 1 . . . . 4 LEU HA . 15900 1 17 . 1 1 4 4 LEU HB2 H 1 1.54 0.02 . 2 . . . . 4 LEU HB2 . 15900 1 18 . 1 1 4 4 LEU HB3 H 1 1.54 0.02 . 2 . . . . 4 LEU HB3 . 15900 1 19 . 1 1 4 4 LEU HD11 H 1 0.88 0.02 . 2 . . . . 4 LEU MD1 . 15900 1 20 . 1 1 4 4 LEU HD12 H 1 0.88 0.02 . 2 . . . . 4 LEU MD1 . 15900 1 21 . 1 1 4 4 LEU HD13 H 1 0.88 0.02 . 2 . . . . 4 LEU MD1 . 15900 1 22 . 1 1 4 4 LEU HD21 H 1 0.88 0.02 . 2 . . . . 4 LEU MD2 . 15900 1 23 . 1 1 4 4 LEU HD22 H 1 0.88 0.02 . 2 . . . . 4 LEU MD2 . 15900 1 24 . 1 1 4 4 LEU HD23 H 1 0.88 0.02 . 2 . . . . 4 LEU MD2 . 15900 1 25 . 1 1 4 4 LEU HG H 1 1.46 0.02 . 1 . . . . 4 LEU HG . 15900 1 26 . 1 1 5 5 ASP H H 1 8.72 0.02 . 1 . . . . 5 ASP H . 15900 1 27 . 1 1 5 5 ASP HA H 1 5.07 0.02 . 1 . . . . 5 ASP HA . 15900 1 28 . 1 1 5 5 ASP HB2 H 1 2.92 0.02 . 2 . . . . 5 ASP HB2 . 15900 1 29 . 1 1 5 5 ASP HB3 H 1 2.61 0.02 . 2 . . . . 5 ASP HB3 . 15900 1 30 . 1 1 6 6 ARG H H 1 9.52 0.02 . 1 . . . . 6 ARG H . 15900 1 31 . 1 1 6 6 ARG HA H 1 4.36 0.02 . 1 . . . . 6 ARG HA . 15900 1 32 . 1 1 6 6 ARG HB2 H 1 2.16 0.02 . 2 . . . . 6 ARG HB2 . 15900 1 33 . 1 1 6 6 ARG HB3 H 1 2.05 0.02 . 2 . . . . 6 ARG HB3 . 15900 1 34 . 1 1 6 6 ARG HD2 H 1 3.28 0.02 . 2 . . . . 6 ARG HD2 . 15900 1 35 . 1 1 6 6 ARG HD3 H 1 3.28 0.02 . 2 . . . . 6 ARG HD3 . 15900 1 36 . 1 1 6 6 ARG HE H 1 7.33 0.02 . 1 . . . . 6 ARG HE . 15900 1 37 . 1 1 6 6 ARG HG2 H 1 1.96 0.02 . 2 . . . . 6 ARG HG2 . 15900 1 38 . 1 1 6 6 ARG HG3 H 1 1.79 0.02 . 2 . . . . 6 ARG HG3 . 15900 1 39 . 1 1 7 7 ILE H H 1 7.03 0.02 . 1 . . . . 7 ILE H . 15900 1 40 . 1 1 7 7 ILE HA H 1 4.73 0.02 . 1 . . . . 7 ILE HA . 15900 1 41 . 1 1 7 7 ILE HB H 1 1.91 0.02 . 1 . . . . 7 ILE HB . 15900 1 42 . 1 1 7 7 ILE HD11 H 1 0.68 0.02 . 1 . . . . 7 ILE MD . 15900 1 43 . 1 1 7 7 ILE HD12 H 1 0.68 0.02 . 1 . . . . 7 ILE MD . 15900 1 44 . 1 1 7 7 ILE HD13 H 1 0.68 0.02 . 1 . . . . 7 ILE MD . 15900 1 45 . 1 1 7 7 ILE HG12 H 1 1.29 0.02 . 2 . . . . 7 ILE HG12 . 15900 1 46 . 1 1 7 7 ILE HG13 H 1 0.94 0.02 . 2 . . . . 7 ILE HG13 . 15900 1 47 . 1 1 7 7 ILE HG21 H 1 0.88 0.02 . 1 . . . . 7 ILE MG . 15900 1 48 . 1 1 7 7 ILE HG22 H 1 0.88 0.02 . 1 . . . . 7 ILE MG . 15900 1 49 . 1 1 7 7 ILE HG23 H 1 0.88 0.02 . 1 . . . . 7 ILE MG . 15900 1 50 . 1 1 8 8 PHE H H 1 8.59 0.02 . 1 . . . . 8 PHE H . 15900 1 51 . 1 1 8 8 PHE HA H 1 4.34 0.02 . 1 . . . . 8 PHE HA . 15900 1 52 . 1 1 8 8 PHE HB2 H 1 3.18 0.02 . 2 . . . . 8 PHE HB2 . 15900 1 53 . 1 1 8 8 PHE HB3 H 1 3.06 0.02 . 2 . . . . 8 PHE HB3 . 15900 1 54 . 1 1 8 8 PHE HD1 H 1 7.20 0.02 . 3 . . . . 8 PHE HD1 . 15900 1 55 . 1 1 8 8 PHE HD2 H 1 7.20 0.02 . 3 . . . . 8 PHE HD2 . 15900 1 56 . 1 1 8 8 PHE HE1 H 1 7.31 0.02 . 3 . . . . 8 PHE HE1 . 15900 1 57 . 1 1 8 8 PHE HE2 H 1 7.31 0.02 . 3 . . . . 8 PHE HE2 . 15900 1 58 . 1 1 9 9 VAL H H 1 6.82 0.02 . 1 . . . . 9 VAL H . 15900 1 59 . 1 1 9 9 VAL HA H 1 3.85 0.02 . 1 . . . . 9 VAL HA . 15900 1 60 . 1 1 9 9 VAL HB H 1 1.39 0.02 . 1 . . . . 9 VAL HB . 15900 1 61 . 1 1 9 9 VAL HG11 H 1 -0.02 0.02 . 2 . . . . 9 VAL MG1 . 15900 1 62 . 1 1 9 9 VAL HG12 H 1 -0.02 0.02 . 2 . . . . 9 VAL MG1 . 15900 1 63 . 1 1 9 9 VAL HG13 H 1 -0.02 0.02 . 2 . . . . 9 VAL MG1 . 15900 1 64 . 1 1 9 9 VAL HG21 H 1 -0.02 0.02 . 2 . . . . 9 VAL MG2 . 15900 1 65 . 1 1 9 9 VAL HG22 H 1 -0.02 0.02 . 2 . . . . 9 VAL MG2 . 15900 1 66 . 1 1 9 9 VAL HG23 H 1 -0.02 0.02 . 2 . . . . 9 VAL MG2 . 15900 1 67 . 1 1 10 10 CYS H H 1 7.10 0.02 . 1 . . . . 10 CYS H . 15900 1 68 . 1 1 10 10 CYS HA H 1 4.19 0.02 . 1 . . . . 10 CYS HA . 15900 1 69 . 1 1 10 10 CYS HB2 H 1 2.90 0.02 . 2 . . . . 10 CYS HB2 . 15900 1 70 . 1 1 10 10 CYS HB3 H 1 2.78 0.02 . 2 . . . . 10 CYS HB3 . 15900 1 71 . 1 1 11 11 THR H H 1 7.77 0.02 . 1 . . . . 11 THR H . 15900 1 72 . 1 1 11 11 THR HA H 1 3.86 0.02 . 1 . . . . 11 THR HA . 15900 1 73 . 1 1 11 11 THR HB H 1 4.02 0.02 . 1 . . . . 11 THR HB . 15900 1 74 . 1 1 11 11 THR HG21 H 1 1.18 0.02 . 1 . . . . 11 THR MG . 15900 1 75 . 1 1 11 11 THR HG22 H 1 1.18 0.02 . 1 . . . . 11 THR MG . 15900 1 76 . 1 1 11 11 THR HG23 H 1 1.18 0.02 . 1 . . . . 11 THR MG . 15900 1 77 . 1 1 12 12 SER H H 1 7.73 0.02 . 1 . . . . 12 SER H . 15900 1 78 . 1 1 12 12 SER HA H 1 4.15 0.02 . 1 . . . . 12 SER HA . 15900 1 79 . 1 1 12 12 SER HB2 H 1 3.87 0.02 . 2 . . . . 12 SER HB2 . 15900 1 80 . 1 1 12 12 SER HB3 H 1 3.87 0.02 . 2 . . . . 12 SER HB3 . 15900 1 81 . 1 1 13 13 TRP H H 1 8.49 0.02 . 1 . . . . 13 TRP H . 15900 1 82 . 1 1 13 13 TRP HA H 1 3.98 0.02 . 1 . . . . 13 TRP HA . 15900 1 83 . 1 1 13 13 TRP HB2 H 1 3.34 0.02 . 2 . . . . 13 TRP HB2 . 15900 1 84 . 1 1 13 13 TRP HB3 H 1 3.04 0.02 . 2 . . . . 13 TRP HB3 . 15900 1 85 . 1 1 13 13 TRP HD1 H 1 6.64 0.02 . 1 . . . . 13 TRP HD1 . 15900 1 86 . 1 1 13 13 TRP HE1 H 1 10.12 0.02 . 1 . . . . 13 TRP HE1 . 15900 1 87 . 1 1 13 13 TRP HE3 H 1 7.80 0.02 . 1 . . . . 13 TRP HE3 . 15900 1 88 . 1 1 13 13 TRP HH2 H 1 7.10 0.02 . 1 . . . . 13 TRP HH2 . 15900 1 89 . 1 1 13 13 TRP HZ2 H 1 7.39 0.02 . 1 . . . . 13 TRP HZ2 . 15900 1 90 . 1 1 13 13 TRP HZ3 H 1 6.90 0.02 . 1 . . . . 13 TRP HZ3 . 15900 1 91 . 1 1 14 14 ALA H H 1 8.85 0.02 . 1 . . . . 14 ALA H . 15900 1 92 . 1 1 14 14 ALA HA H 1 4.27 0.02 . 1 . . . . 14 ALA HA . 15900 1 93 . 1 1 14 14 ALA HB1 H 1 1.39 0.02 . 1 . . . . 14 ALA MB . 15900 1 94 . 1 1 14 14 ALA HB2 H 1 1.39 0.02 . 1 . . . . 14 ALA MB . 15900 1 95 . 1 1 14 14 ALA HB3 H 1 1.39 0.02 . 1 . . . . 14 ALA MB . 15900 1 96 . 1 1 15 15 ARG H H 1 7.90 0.02 . 1 . . . . 15 ARG H . 15900 1 97 . 1 1 15 15 ARG HA H 1 4.19 0.02 . 1 . . . . 15 ARG HA . 15900 1 98 . 1 1 15 15 ARG HB2 H 1 2.01 0.02 . 2 . . . . 15 ARG HB2 . 15900 1 99 . 1 1 15 15 ARG HB3 H 1 2.01 0.02 . 2 . . . . 15 ARG HB3 . 15900 1 100 . 1 1 15 15 ARG HD2 H 1 3.19 0.02 . 2 . . . . 15 ARG HD2 . 15900 1 101 . 1 1 15 15 ARG HD3 H 1 3.19 0.02 . 2 . . . . 15 ARG HD3 . 15900 1 102 . 1 1 15 15 ARG HE H 1 7.29 0.02 . 1 . . . . 15 ARG HE . 15900 1 103 . 1 1 15 15 ARG HG2 H 1 1.85 0.02 . 2 . . . . 15 ARG HG2 . 15900 1 104 . 1 1 15 15 ARG HG3 H 1 1.74 0.02 . 2 . . . . 15 ARG HG3 . 15900 1 105 . 1 1 16 16 LYS H H 1 7.49 0.02 . 1 . . . . 16 LYS H . 15900 1 106 . 1 1 16 16 LYS HA H 1 4.33 0.02 . 1 . . . . 16 LYS HA . 15900 1 107 . 1 1 16 16 LYS HB2 H 1 1.40 0.02 . 2 . . . . 16 LYS HB2 . 15900 1 108 . 1 1 16 16 LYS HB3 H 1 1.40 0.02 . 2 . . . . 16 LYS HB3 . 15900 1 109 . 1 1 16 16 LYS HD2 H 1 1.47 0.02 . 2 . . . . 16 LYS HD2 . 15900 1 110 . 1 1 16 16 LYS HD3 H 1 1.47 0.02 . 2 . . . . 16 LYS HD3 . 15900 1 111 . 1 1 16 16 LYS HE2 H 1 2.87 0.02 . 2 . . . . 16 LYS HE2 . 15900 1 112 . 1 1 16 16 LYS HE3 H 1 2.87 0.02 . 2 . . . . 16 LYS HE3 . 15900 1 113 . 1 1 16 16 LYS HG2 H 1 1.74 0.02 . 2 . . . . 16 LYS HG2 . 15900 1 114 . 1 1 16 16 LYS HG3 H 1 1.74 0.02 . 2 . . . . 16 LYS HG3 . 15900 1 115 . 1 1 16 16 LYS HZ1 H 1 7.68 0.02 . 1 . . . . 16 LYS QZ . 15900 1 116 . 1 1 16 16 LYS HZ2 H 1 7.68 0.02 . 1 . . . . 16 LYS QZ . 15900 1 117 . 1 1 16 16 LYS HZ3 H 1 7.68 0.02 . 1 . . . . 16 LYS QZ . 15900 1 118 . 1 1 17 17 GLY H H 1 7.61 0.02 . 1 . . . . 17 GLY H . 15900 1 119 . 1 1 17 17 GLY HA2 H 1 4.48 0.02 . 2 . . . . 17 GLY HA2 . 15900 1 120 . 1 1 17 17 GLY HA3 H 1 4.15 0.02 . 2 . . . . 17 GLY HA3 . 15900 1 121 . 1 1 18 18 PHE H H 1 8.08 0.02 . 1 . . . . 18 PHE H . 15900 1 122 . 1 1 18 18 PHE HA H 1 4.38 0.02 . 1 . . . . 18 PHE HA . 15900 1 123 . 1 1 18 18 PHE HB2 H 1 3.13 0.02 . 2 . . . . 18 PHE HB2 . 15900 1 124 . 1 1 18 18 PHE HB3 H 1 3.04 0.02 . 2 . . . . 18 PHE HB3 . 15900 1 125 . 1 1 18 18 PHE HD1 H 1 6.69 0.02 . 3 . . . . 18 PHE HD1 . 15900 1 126 . 1 1 18 18 PHE HD2 H 1 6.69 0.02 . 3 . . . . 18 PHE HD2 . 15900 1 127 . 1 1 18 18 PHE HE1 H 1 6.99 0.02 . 3 . . . . 18 PHE HE1 . 15900 1 128 . 1 1 18 18 PHE HE2 H 1 6.99 0.02 . 3 . . . . 18 PHE HE2 . 15900 1 129 . 1 1 18 18 PHE HZ H 1 6.63 0.02 . 1 . . . . 18 PHE HZ . 15900 1 130 . 1 1 19 19 CYS H H 1 9.52 0.02 . 1 . . . . 19 CYS H . 15900 1 131 . 1 1 19 19 CYS HA H 1 4.16 0.02 . 1 . . . . 19 CYS HA . 15900 1 132 . 1 1 19 19 CYS HB2 H 1 2.96 0.02 . 2 . . . . 19 CYS HB2 . 15900 1 133 . 1 1 19 19 CYS HB3 H 1 2.96 0.02 . 2 . . . . 19 CYS HB3 . 15900 1 134 . 1 1 20 20 ASP H H 1 7.35 0.02 . 1 . . . . 20 ASP H . 15900 1 135 . 1 1 20 20 ASP HA H 1 4.88 0.02 . 1 . . . . 20 ASP HA . 15900 1 136 . 1 1 20 20 ASP HB2 H 1 2.84 0.02 . 2 . . . . 20 ASP HB2 . 15900 1 137 . 1 1 20 20 ASP HB3 H 1 2.74 0.02 . 2 . . . . 20 ASP HB3 . 15900 1 138 . 1 1 21 21 VAL H H 1 7.35 0.02 . 1 . . . . 21 VAL H . 15900 1 139 . 1 1 21 21 VAL HA H 1 4.25 0.02 . 1 . . . . 21 VAL HA . 15900 1 140 . 1 1 21 21 VAL HB H 1 2.15 0.02 . 1 . . . . 21 VAL HB . 15900 1 141 . 1 1 21 21 VAL HG11 H 1 0.99 0.02 . 2 . . . . 21 VAL MG1 . 15900 1 142 . 1 1 21 21 VAL HG12 H 1 0.99 0.02 . 2 . . . . 21 VAL MG1 . 15900 1 143 . 1 1 21 21 VAL HG13 H 1 0.99 0.02 . 2 . . . . 21 VAL MG1 . 15900 1 144 . 1 1 21 21 VAL HG21 H 1 0.99 0.02 . 2 . . . . 21 VAL MG2 . 15900 1 145 . 1 1 21 21 VAL HG22 H 1 0.99 0.02 . 2 . . . . 21 VAL MG2 . 15900 1 146 . 1 1 21 21 VAL HG23 H 1 0.99 0.02 . 2 . . . . 21 VAL MG2 . 15900 1 147 . 1 1 22 22 ARG H H 1 8.31 0.02 . 1 . . . . 22 ARG H . 15900 1 148 . 1 1 22 22 ARG HA H 1 4.71 0.02 . 1 . . . . 22 ARG HA . 15900 1 149 . 1 1 22 22 ARG HB2 H 1 1.78 0.02 . 2 . . . . 22 ARG HB2 . 15900 1 150 . 1 1 22 22 ARG HB3 H 1 1.40 0.02 . 2 . . . . 22 ARG HB3 . 15900 1 151 . 1 1 22 22 ARG HD2 H 1 2.55 0.02 . 2 . . . . 22 ARG HD2 . 15900 1 152 . 1 1 22 22 ARG HD3 H 1 1.96 0.02 . 2 . . . . 22 ARG HD3 . 15900 1 153 . 1 1 22 22 ARG HE H 1 6.56 0.02 . 1 . . . . 22 ARG HE . 15900 1 154 . 1 1 22 22 ARG HG2 H 1 1.17 0.02 . 2 . . . . 22 ARG HG2 . 15900 1 155 . 1 1 22 22 ARG HG3 H 1 0.77 0.02 . 2 . . . . 22 ARG HG3 . 15900 1 156 . 1 1 23 23 GLN H H 1 7.82 0.02 . 1 . . . . 23 GLN H . 15900 1 157 . 1 1 23 23 GLN HA H 1 3.92 0.02 . 1 . . . . 23 GLN HA . 15900 1 158 . 1 1 23 23 GLN HB2 H 1 2.15 0.02 . 2 . . . . 23 GLN HB2 . 15900 1 159 . 1 1 23 23 GLN HB3 H 1 2.03 0.02 . 2 . . . . 23 GLN HB3 . 15900 1 160 . 1 1 23 23 GLN HE21 H 1 7.53 0.02 . 2 . . . . 23 GLN HE21 . 15900 1 161 . 1 1 23 23 GLN HE22 H 1 6.94 0.02 . 2 . . . . 23 GLN HE22 . 15900 1 162 . 1 1 23 23 GLN HG2 H 1 2.59 0.02 . 2 . . . . 23 GLN HG2 . 15900 1 163 . 1 1 23 23 GLN HG3 H 1 2.26 0.02 . 2 . . . . 23 GLN HG3 . 15900 1 164 . 1 1 24 24 ARG H H 1 8.52 0.02 . 1 . . . . 24 ARG H . 15900 1 165 . 1 1 24 24 ARG HA H 1 3.86 0.02 . 1 . . . . 24 ARG HA . 15900 1 166 . 1 1 24 24 ARG HB2 H 1 1.83 0.02 . 2 . . . . 24 ARG HB2 . 15900 1 167 . 1 1 24 24 ARG HB3 H 1 1.77 0.02 . 2 . . . . 24 ARG HB3 . 15900 1 168 . 1 1 24 24 ARG HD2 H 1 3.18 0.02 . 2 . . . . 24 ARG HD2 . 15900 1 169 . 1 1 24 24 ARG HD3 H 1 3.18 0.02 . 2 . . . . 24 ARG HD3 . 15900 1 170 . 1 1 24 24 ARG HE H 1 7.24 0.02 . 1 . . . . 24 ARG HE . 15900 1 171 . 1 1 24 24 ARG HG2 H 1 1.57 0.02 . 2 . . . . 24 ARG HG2 . 15900 1 172 . 1 1 24 24 ARG HG3 H 1 1.57 0.02 . 2 . . . . 24 ARG HG3 . 15900 1 173 . 1 1 25 25 LEU H H 1 7.83 0.02 . 1 . . . . 25 LEU H . 15900 1 174 . 1 1 25 25 LEU HA H 1 4.13 0.02 . 1 . . . . 25 LEU HA . 15900 1 175 . 1 1 25 25 LEU HB2 H 1 1.77 0.02 . 2 . . . . 25 LEU HB2 . 15900 1 176 . 1 1 25 25 LEU HB3 H 1 1.77 0.02 . 2 . . . . 25 LEU HB3 . 15900 1 177 . 1 1 25 25 LEU HD11 H 1 0.93 0.02 . 2 . . . . 25 LEU MD1 . 15900 1 178 . 1 1 25 25 LEU HD12 H 1 0.93 0.02 . 2 . . . . 25 LEU MD1 . 15900 1 179 . 1 1 25 25 LEU HD13 H 1 0.93 0.02 . 2 . . . . 25 LEU MD1 . 15900 1 180 . 1 1 25 25 LEU HD21 H 1 0.62 0.02 . 2 . . . . 25 LEU MD2 . 15900 1 181 . 1 1 25 25 LEU HD22 H 1 0.62 0.02 . 2 . . . . 25 LEU MD2 . 15900 1 182 . 1 1 25 25 LEU HD23 H 1 0.62 0.02 . 2 . . . . 25 LEU MD2 . 15900 1 183 . 1 1 25 25 LEU HG H 1 1.57 0.02 . 1 . . . . 25 LEU HG . 15900 1 184 . 1 1 26 26 MET H H 1 8.49 0.02 . 1 . . . . 26 MET H . 15900 1 185 . 1 1 26 26 MET HA H 1 4.46 0.02 . 1 . . . . 26 MET HA . 15900 1 186 . 1 1 26 26 MET HB2 H 1 2.33 0.02 . 2 . . . . 26 MET HB2 . 15900 1 187 . 1 1 26 26 MET HB3 H 1 2.33 0.02 . 2 . . . . 26 MET HB3 . 15900 1 188 . 1 1 26 26 MET HE1 H 1 2.20 0.02 . 1 . . . . 26 MET ME . 15900 1 189 . 1 1 26 26 MET HE2 H 1 2.20 0.02 . 1 . . . . 26 MET ME . 15900 1 190 . 1 1 26 26 MET HE3 H 1 2.20 0.02 . 1 . . . . 26 MET ME . 15900 1 191 . 1 1 26 26 MET HG2 H 1 2.84 0.02 . 2 . . . . 26 MET HG2 . 15900 1 192 . 1 1 26 26 MET HG3 H 1 2.84 0.02 . 2 . . . . 26 MET HG3 . 15900 1 193 . 1 1 27 27 LYS H H 1 8.93 0.02 . 1 . . . . 27 LYS H . 15900 1 194 . 1 1 27 27 LYS HA H 1 4.01 0.02 . 1 . . . . 27 LYS HA . 15900 1 195 . 1 1 27 27 LYS HB2 H 1 1.76 0.02 . 2 . . . . 27 LYS HB2 . 15900 1 196 . 1 1 27 27 LYS HB3 H 1 1.76 0.02 . 2 . . . . 27 LYS HB3 . 15900 1 197 . 1 1 27 27 LYS HD2 H 1 1.40 0.02 . 2 . . . . 27 LYS HD2 . 15900 1 198 . 1 1 27 27 LYS HD3 H 1 1.40 0.02 . 2 . . . . 27 LYS HD3 . 15900 1 199 . 1 1 27 27 LYS HE2 H 1 2.46 0.02 . 2 . . . . 27 LYS HE2 . 15900 1 200 . 1 1 27 27 LYS HE3 H 1 2.46 0.02 . 2 . . . . 27 LYS HE3 . 15900 1 201 . 1 1 27 27 LYS HG2 H 1 1.21 0.02 . 2 . . . . 27 LYS HG2 . 15900 1 202 . 1 1 27 27 LYS HG3 H 1 1.04 0.02 . 2 . . . . 27 LYS HG3 . 15900 1 203 . 1 1 27 27 LYS HZ1 H 1 7.46 0.02 . 1 . . . . 27 LYS QZ . 15900 1 204 . 1 1 27 27 LYS HZ2 H 1 7.46 0.02 . 1 . . . . 27 LYS QZ . 15900 1 205 . 1 1 27 27 LYS HZ3 H 1 7.46 0.02 . 1 . . . . 27 LYS QZ . 15900 1 206 . 1 1 28 28 ARG H H 1 7.15 0.02 . 1 . . . . 28 ARG H . 15900 1 207 . 1 1 28 28 ARG HA H 1 4.29 0.02 . 1 . . . . 28 ARG HA . 15900 1 208 . 1 1 28 28 ARG HB2 H 1 2.06 0.02 . 2 . . . . 28 ARG HB2 . 15900 1 209 . 1 1 28 28 ARG HB3 H 1 1.94 0.02 . 2 . . . . 28 ARG HB3 . 15900 1 210 . 1 1 28 28 ARG HD2 H 1 3.34 0.02 . 2 . . . . 28 ARG HD2 . 15900 1 211 . 1 1 28 28 ARG HD3 H 1 3.21 0.02 . 2 . . . . 28 ARG HD3 . 15900 1 212 . 1 1 28 28 ARG HE H 1 7.40 0.02 . 1 . . . . 28 ARG HE . 15900 1 213 . 1 1 28 28 ARG HG2 H 1 1.74 0.02 . 2 . . . . 28 ARG HG2 . 15900 1 214 . 1 1 28 28 ARG HG3 H 1 1.58 0.02 . 2 . . . . 28 ARG HG3 . 15900 1 215 . 1 1 29 29 LEU H H 1 8.49 0.02 . 1 . . . . 29 LEU H . 15900 1 216 . 1 1 29 29 LEU HA H 1 4.60 0.02 . 1 . . . . 29 LEU HA . 15900 1 217 . 1 1 29 29 LEU HB2 H 1 2.08 0.02 . 2 . . . . 29 LEU HB2 . 15900 1 218 . 1 1 29 29 LEU HB3 H 1 1.68 0.02 . 2 . . . . 29 LEU HB3 . 15900 1 219 . 1 1 29 29 LEU HD11 H 1 1.10 0.02 . 2 . . . . 29 LEU MD1 . 15900 1 220 . 1 1 29 29 LEU HD12 H 1 1.10 0.02 . 2 . . . . 29 LEU MD1 . 15900 1 221 . 1 1 29 29 LEU HD13 H 1 1.10 0.02 . 2 . . . . 29 LEU MD1 . 15900 1 222 . 1 1 29 29 LEU HD21 H 1 0.93 0.02 . 2 . . . . 29 LEU MD2 . 15900 1 223 . 1 1 29 29 LEU HD22 H 1 0.93 0.02 . 2 . . . . 29 LEU MD2 . 15900 1 224 . 1 1 29 29 LEU HD23 H 1 0.93 0.02 . 2 . . . . 29 LEU MD2 . 15900 1 225 . 1 1 29 29 LEU HG H 1 1.78 0.02 . 1 . . . . 29 LEU HG . 15900 1 226 . 1 1 30 30 CYS H H 1 8.93 0.02 . 1 . . . . 30 CYS H . 15900 1 227 . 1 1 30 30 CYS HA H 1 5.85 0.02 . 1 . . . . 30 CYS HA . 15900 1 228 . 1 1 30 30 CYS HB2 H 1 3.49 0.02 . 2 . . . . 30 CYS HB2 . 15900 1 229 . 1 1 30 30 CYS HB3 H 1 2.92 0.02 . 2 . . . . 30 CYS HB3 . 15900 1 230 . 1 1 31 31 PRO HA H 1 4.24 0.02 . 1 . . . . 31 PRO HA . 15900 1 231 . 1 1 31 31 PRO HB2 H 1 2.46 0.02 . 2 . . . . 31 PRO HB2 . 15900 1 232 . 1 1 31 31 PRO HB3 H 1 2.05 0.02 . 2 . . . . 31 PRO HB3 . 15900 1 233 . 1 1 31 31 PRO HD2 H 1 3.91 0.02 . 2 . . . . 31 PRO HD2 . 15900 1 234 . 1 1 31 31 PRO HD3 H 1 3.51 0.02 . 2 . . . . 31 PRO HD3 . 15900 1 235 . 1 1 31 31 PRO HG2 H 1 2.20 0.02 . 2 . . . . 31 PRO HG2 . 15900 1 236 . 1 1 31 31 PRO HG3 H 1 1.94 0.02 . 2 . . . . 31 PRO HG3 . 15900 1 237 . 1 1 32 32 ARG H H 1 7.11 0.02 . 1 . . . . 32 ARG H . 15900 1 238 . 1 1 32 32 ARG HA H 1 4.19 0.02 . 1 . . . . 32 ARG HA . 15900 1 239 . 1 1 32 32 ARG HB2 H 1 1.76 0.02 . 2 . . . . 32 ARG HB2 . 15900 1 240 . 1 1 32 32 ARG HB3 H 1 1.76 0.02 . 2 . . . . 32 ARG HB3 . 15900 1 241 . 1 1 32 32 ARG HD2 H 1 3.29 0.02 . 2 . . . . 32 ARG HD2 . 15900 1 242 . 1 1 32 32 ARG HD3 H 1 3.22 0.02 . 2 . . . . 32 ARG HD3 . 15900 1 243 . 1 1 32 32 ARG HE H 1 7.16 0.02 . 1 . . . . 32 ARG HE . 15900 1 244 . 1 1 32 32 ARG HG2 H 1 1.58 0.02 . 2 . . . . 32 ARG HG2 . 15900 1 245 . 1 1 32 32 ARG HG3 H 1 1.58 0.02 . 2 . . . . 32 ARG HG3 . 15900 1 246 . 1 1 33 33 SER H H 1 10.23 0.02 . 1 . . . . 33 SER H . 15900 1 247 . 1 1 33 33 SER HA H 1 4.12 0.02 . 1 . . . . 33 SER HA . 15900 1 248 . 1 1 33 33 SER HB2 H 1 3.73 0.02 . 2 . . . . 33 SER HB2 . 15900 1 249 . 1 1 33 33 SER HB3 H 1 3.50 0.02 . 2 . . . . 33 SER HB3 . 15900 1 250 . 1 1 34 34 CYS H H 1 6.95 0.02 . 1 . . . . 34 CYS H . 15900 1 251 . 1 1 34 34 CYS HA H 1 4.57 0.02 . 1 . . . . 34 CYS HA . 15900 1 252 . 1 1 34 34 CYS HB2 H 1 2.04 0.02 . 2 . . . . 34 CYS HB2 . 15900 1 253 . 1 1 34 34 CYS HB3 H 1 1.66 0.02 . 2 . . . . 34 CYS HB3 . 15900 1 254 . 1 1 35 35 ASP H H 1 7.74 0.02 . 1 . . . . 35 ASP H . 15900 1 255 . 1 1 35 35 ASP HA H 1 4.49 0.02 . 1 . . . . 35 ASP HA . 15900 1 256 . 1 1 35 35 ASP HB2 H 1 3.12 0.02 . 2 . . . . 35 ASP HB2 . 15900 1 257 . 1 1 35 35 ASP HB3 H 1 2.50 0.02 . 2 . . . . 35 ASP HB3 . 15900 1 258 . 1 1 36 36 PHE H H 1 9.02 0.02 . 1 . . . . 36 PHE H . 15900 1 259 . 1 1 36 36 PHE HA H 1 5.29 0.02 . 1 . . . . 36 PHE HA . 15900 1 260 . 1 1 36 36 PHE HB2 H 1 3.69 0.02 . 2 . . . . 36 PHE HB2 . 15900 1 261 . 1 1 36 36 PHE HB3 H 1 2.81 0.02 . 2 . . . . 36 PHE HB3 . 15900 1 262 . 1 1 36 36 PHE HD1 H 1 7.04 0.02 . 3 . . . . 36 PHE HD1 . 15900 1 263 . 1 1 36 36 PHE HD2 H 1 7.04 0.02 . 3 . . . . 36 PHE HD2 . 15900 1 264 . 1 1 36 36 PHE HE1 H 1 7.35 0.02 . 3 . . . . 36 PHE HE1 . 15900 1 265 . 1 1 36 36 PHE HE2 H 1 7.35 0.02 . 3 . . . . 36 PHE HE2 . 15900 1 266 . 1 1 36 36 PHE HZ H 1 7.51 0.02 . 1 . . . . 36 PHE HZ . 15900 1 267 . 1 1 37 37 CYS H H 1 8.18 0.02 . 1 . . . . 37 CYS H . 15900 1 268 . 1 1 37 37 CYS HA H 1 4.63 0.02 . 1 . . . . 37 CYS HA . 15900 1 269 . 1 1 37 37 CYS HB2 H 1 3.36 0.02 . 2 . . . . 37 CYS HB2 . 15900 1 270 . 1 1 37 37 CYS HB3 H 1 3.14 0.02 . 2 . . . . 37 CYS HB3 . 15900 1 stop_ save_