data_25102 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25102 _Entry.Title ; The NMR structure of the rubredoxin domain of the NO Reductase Flavorubredoxin from Escherichia coli ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-07-22 _Entry.Accession_date 2014-07-22 _Entry.Last_release_date 2015-07-20 _Entry.Original_release_date 2015-07-20 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _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.Entry_ID 1 David Turner . L. . 25102 2 Elisio Silva . . . 25102 3 Pedro Lamosa . M. . 25102 4 Miguel Teixeira . . . 25102 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' . 25102 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID NorV . 25102 'electron transport' . 25102 flavorubredoxin . 25102 'nitric oxide' . 25102 'nitric oxide reductase' . 25102 rubredoxin . 25102 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25102 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 54 25102 '1H chemical shifts' 368 25102 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 . . 2015-07-20 . original BMRB . 25102 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MS3 'BMRB Entry Tracking System' 25102 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25102 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; The NMR structure of the rubredoxin domain of the NO Reductase Flavorubredoxin from Escherichia coli ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 David Turner . L. . 25102 1 2 Elisio Silva . . . 25102 1 3 Pedro Lamosa . M. . 25102 1 4 Miguel Teixeira . . . 25102 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25102 _Assembly.ID 1 _Assembly.Name 'rubredoxin domain of the NO Reductase Flavorubredoxin' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 'rubredoxin domain of the NO Reductase Flavorubredoxin' 1 $rubredoxin_domain_of_the_NO_Reductase_Flavorubredoxin A . yes native no no . . . 25102 1 2 'ZINC ION' 2 $entity_ZN B . no native no no . . . 25102 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 'metal coordination' single . 1 . 1 CYS 6 6 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 25102 1 2 'metal coordination' single . 1 . 1 CYS 9 9 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 25102 1 3 'metal coordination' single . 1 . 1 CYS 39 39 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 25102 1 4 'metal coordination' single . 1 . 1 CYS 42 42 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 25102 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_rubredoxin_domain_of_the_NO_Reductase_Flavorubredoxin _Entity.Sf_category entity _Entity.Sf_framecode rubredoxin_domain_of_the_NO_Reductase_Flavorubredoxin _Entity.Entry_ID 25102 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name rubredoxin_domain_of_the_NO_Reductase_Flavorubredoxin _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 ; GPRMQCSVCQWIYDPAKGEP MQDVAPGTPWSEVPDNFLCP ECSLGKDVFEELASEAK ; _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 57 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6292.105 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 2MS3 . "The Nmr Structure Of The Rubredoxin Domain Of The No Reductase Flavorubredoxin From Escherichia Coli" . . . . . 100.00 57 100.00 100.00 5.29e-33 . . . . 25102 1 2 no PDB 4D02 . "The Crystallographic Structure Of Flavorubredoxin From Escherichia Coli" . . . . . 100.00 479 100.00 100.00 5.90e-35 . . . . 25102 1 3 no DBJ BAB36989 . "putative flavodoxin [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 411 98.25 100.00 1.00e-33 . . . . 25102 1 4 no DBJ BAE76787 . "flavorubredoxin oxidoreductase [Escherichia coli str. K12 substr. W3110]" . . . . . 100.00 479 100.00 100.00 5.90e-35 . . . . 25102 1 5 no DBJ BAG78482 . "putative flavodoxin [Escherichia coli SE11]" . . . . . 100.00 479 100.00 100.00 5.90e-35 . . . . 25102 1 6 no DBJ BAI26966 . "predicted flavorubredoxin oxidoreductase [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 479 100.00 100.00 5.90e-35 . . . . 25102 1 7 no DBJ BAI31996 . "predicted flavorubredoxin oxidoreductase [Escherichia coli O103:H2 str. 12009]" . . . . . 100.00 479 100.00 100.00 5.90e-35 . . . . 25102 1 8 no EMBL CAP77145 . "Anaerobic nitric oxide reductase flavorubredoxin [Escherichia coli LF82]" . . . . . 100.00 479 98.25 100.00 1.92e-34 . . . . 25102 1 9 no EMBL CAQ33042 . "flavorubredoxin, subunit of reduced flavorubredoxin [Escherichia coli BL21(DE3)]" . . . . . 100.00 479 98.25 100.00 1.84e-34 . . . . 25102 1 10 no EMBL CAQ87930 . "flavorubredoxin oxidoreductase [Escherichia fergusonii ATCC 35469]" . . . . . 100.00 479 98.25 100.00 2.41e-34 . . . . 25102 1 11 no EMBL CAQ99627 . "flavorubredoxin oxidoreductase [Escherichia coli IAI1]" . . . . . 100.00 479 98.25 100.00 1.84e-34 . . . . 25102 1 12 no EMBL CAR04219 . "flavorubredoxin oxidoreductase [Escherichia coli S88]" . . . . . 100.00 479 98.25 100.00 2.20e-34 . . . . 25102 1 13 no GB AAA69220 . "ORF_o479 [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 479 100.00 100.00 5.90e-35 . . . . 25102 1 14 no GB AAC75752 . "anaerobic nitric oxide reductase flavorubredoxin [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 479 100.00 100.00 5.90e-35 . . . . 25102 1 15 no GB AAG57817 . "putative flavodoxin [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 411 98.25 100.00 1.00e-33 . . . . 25102 1 16 no GB AAN44224 . "putative flavodoxin [Shigella flexneri 2a str. 301]" . . . . . 100.00 479 98.25 100.00 1.84e-34 . . . . 25102 1 17 no GB AAP18050 . "putative flavodoxin [Shigella flexneri 2a str. 2457T]" . . . . . 100.00 479 98.25 100.00 1.84e-34 . . . . 25102 1 18 no REF NP_311593 . "anaerobic nitric oxide reductase flavorubredoxin [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 411 98.25 100.00 1.00e-33 . . . . 25102 1 19 no REF NP_417190 . "anaerobic nitric oxide reductase flavorubredoxin [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 479 100.00 100.00 5.90e-35 . . . . 25102 1 20 no REF NP_708517 . "anaerobic nitric oxide reductase flavorubredoxin [Shigella flexneri 2a str. 301]" . . . . . 100.00 479 98.25 100.00 1.84e-34 . . . . 25102 1 21 no REF WP_000029585 . "MULTISPECIES: anaerobic nitric oxide reductase flavorubredoxin [Shigella]" . . . . . 100.00 479 100.00 100.00 7.48e-35 . . . . 25102 1 22 no REF WP_000029586 . "anaerobic nitric oxide reductase flavorubredoxin [Escherichia coli]" . . . . . 100.00 479 98.25 100.00 1.92e-34 . . . . 25102 1 23 no SP A1AEQ0 . "RecName: Full=Anaerobic nitric oxide reductase flavorubredoxin; Short=FlRd; Short=FlavoRb" . . . . . 100.00 479 98.25 100.00 2.20e-34 . . . . 25102 1 24 no SP A7ZQD9 . "RecName: Full=Anaerobic nitric oxide reductase flavorubredoxin; Short=FlRd; Short=FlavoRb" . . . . . 100.00 479 100.00 100.00 5.90e-35 . . . . 25102 1 25 no SP A8A3I7 . "RecName: Full=Anaerobic nitric oxide reductase flavorubredoxin; Short=FlRd; Short=FlavoRb" . . . . . 100.00 479 98.25 100.00 1.84e-34 . . . . 25102 1 26 no SP B1IUW9 . "RecName: Full=Anaerobic nitric oxide reductase flavorubredoxin; Short=FlRd; Short=FlavoRb" . . . . . 100.00 479 100.00 100.00 5.90e-35 . . . . 25102 1 27 no SP B1LQ28 . "RecName: Full=Anaerobic nitric oxide reductase flavorubredoxin; Short=FlRd; Short=FlavoRb" . . . . . 100.00 479 98.25 100.00 1.84e-34 . . . . 25102 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 . GLY . 25102 1 2 . PRO . 25102 1 3 . ARG . 25102 1 4 . MET . 25102 1 5 . GLN . 25102 1 6 . CYS . 25102 1 7 . SER . 25102 1 8 . VAL . 25102 1 9 . CYS . 25102 1 10 . GLN . 25102 1 11 . TRP . 25102 1 12 . ILE . 25102 1 13 . TYR . 25102 1 14 . ASP . 25102 1 15 . PRO . 25102 1 16 . ALA . 25102 1 17 . LYS . 25102 1 18 . GLY . 25102 1 19 . GLU . 25102 1 20 . PRO . 25102 1 21 . MET . 25102 1 22 . GLN . 25102 1 23 . ASP . 25102 1 24 . VAL . 25102 1 25 . ALA . 25102 1 26 . PRO . 25102 1 27 . GLY . 25102 1 28 . THR . 25102 1 29 . PRO . 25102 1 30 . TRP . 25102 1 31 . SER . 25102 1 32 . GLU . 25102 1 33 . VAL . 25102 1 34 . PRO . 25102 1 35 . ASP . 25102 1 36 . ASN . 25102 1 37 . PHE . 25102 1 38 . LEU . 25102 1 39 . CYS . 25102 1 40 . PRO . 25102 1 41 . GLU . 25102 1 42 . CYS . 25102 1 43 . SER . 25102 1 44 . LEU . 25102 1 45 . GLY . 25102 1 46 . LYS . 25102 1 47 . ASP . 25102 1 48 . VAL . 25102 1 49 . PHE . 25102 1 50 . GLU . 25102 1 51 . GLU . 25102 1 52 . LEU . 25102 1 53 . ALA . 25102 1 54 . SER . 25102 1 55 . GLU . 25102 1 56 . ALA . 25102 1 57 . LYS . 25102 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 . GLY 1 1 25102 1 . PRO 2 2 25102 1 . ARG 3 3 25102 1 . MET 4 4 25102 1 . GLN 5 5 25102 1 . CYS 6 6 25102 1 . SER 7 7 25102 1 . VAL 8 8 25102 1 . CYS 9 9 25102 1 . GLN 10 10 25102 1 . TRP 11 11 25102 1 . ILE 12 12 25102 1 . TYR 13 13 25102 1 . ASP 14 14 25102 1 . PRO 15 15 25102 1 . ALA 16 16 25102 1 . LYS 17 17 25102 1 . GLY 18 18 25102 1 . GLU 19 19 25102 1 . PRO 20 20 25102 1 . MET 21 21 25102 1 . GLN 22 22 25102 1 . ASP 23 23 25102 1 . VAL 24 24 25102 1 . ALA 25 25 25102 1 . PRO 26 26 25102 1 . GLY 27 27 25102 1 . THR 28 28 25102 1 . PRO 29 29 25102 1 . TRP 30 30 25102 1 . SER 31 31 25102 1 . GLU 32 32 25102 1 . VAL 33 33 25102 1 . PRO 34 34 25102 1 . ASP 35 35 25102 1 . ASN 36 36 25102 1 . PHE 37 37 25102 1 . LEU 38 38 25102 1 . CYS 39 39 25102 1 . PRO 40 40 25102 1 . GLU 41 41 25102 1 . CYS 42 42 25102 1 . SER 43 43 25102 1 . LEU 44 44 25102 1 . GLY 45 45 25102 1 . LYS 46 46 25102 1 . ASP 47 47 25102 1 . VAL 48 48 25102 1 . PHE 49 49 25102 1 . GLU 50 50 25102 1 . GLU 51 51 25102 1 . LEU 52 52 25102 1 . ALA 53 53 25102 1 . SER 54 54 25102 1 . GLU 55 55 25102 1 . ALA 56 56 25102 1 . LYS 57 57 25102 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 25102 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name entity_ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 25102 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 25102 2 ZN 'Three letter code' 25102 2 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 1 ZN $chem_comp_ZN 25102 2 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 25102 _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 $rubredoxin_domain_of_the_NO_Reductase_Flavorubredoxin . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 25102 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 25102 _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 $rubredoxin_domain_of_the_NO_Reductase_Flavorubredoxin . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 Gold (DE3)' . . . . . PT7-7 . . 'The growth medium was enriched with Zn chloride and 15N-labeled ammonium sulfate' 25102 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 25102 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 25102 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 25102 ZN [Zn++] SMILES CACTVS 3.341 25102 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 25102 ZN [Zn+2] SMILES ACDLabs 10.04 25102 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 25102 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25102 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 25102 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25102 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 25102 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25102 _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 'rubredoxin domain of the NO Reductase Flavorubredoxin' '[U-99% 15N]' . . 1 $rubredoxin_domain_of_the_NO_Reductase_Flavorubredoxin . . 1.1 . . mM . . . . 25102 1 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25102 1 3 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 25102 1 4 'sodium azide' 'natural abundance' . . . . . . 0.04 . . % . . . . 25102 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25102 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25102 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25102 _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 'ionic strength' 0.2 . M 25102 1 pH 7.7 . pH 25102 1 pressure 1 . atm 25102 1 temperature 298 . K 25102 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25102 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25102 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25102 1 processing 25102 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25102 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.111 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25102 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' 25102 2 'data analysis' 25102 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 25102 _Software.ID 3 _Software.Name DYANA _Software.Version . _Software.Details 'Modified to use NOE volumes directly (without a separate calibration step)' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Braun and Wuthrich' . . 25102 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25102 3 'structure solution' 25102 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_800 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_800 _NMR_spectrometer.Entry_ID 25102 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 25102 _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 Bruker_800 Bruker Avance . 800 . . . 25102 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 25102 _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 COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_800 . . . . . . . . . . . . . . . . 25102 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_800 . . . . . . . . . . . . . . . . 25102 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_800 . . . . . . . . . . . . . . . . 25102 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_800 . . . . . . . . . . . . . . . . 25102 1 5 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_800 . . . . . . . . . . . . . . . . 25102 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 25102 _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 H 1 water protons . . . . ppm 4.70 internal direct 1.0 . . . . . . . . . 25102 1 N 15 water protons . . . . ppm 4.70 internal indirect 0.101329118 . . . . . . . . . 25102 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 25102 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H COSY' . . . 25102 1 2 '2D 1H-1H TOCSY' . . . 25102 1 4 '2D 1H-15N HSQC' . . . 25102 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 . . 25102 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 GLY HA2 H 1 4.220 0.006 . 2 . . . . 1 GLY HA2 . 25102 1 2 . 1 1 1 1 GLY HA3 H 1 3.872 0.006 . 2 . . . . 1 GLY HA3 . 25102 1 3 . 1 1 2 2 PRO HA H 1 4.475 0.004 . 1 . . . . 2 PRO HA . 25102 1 4 . 1 1 2 2 PRO HB2 H 1 2.153 0.004 . 2 . . . . 2 PRO HB2 . 25102 1 5 . 1 1 2 2 PRO HB3 H 1 2.048 0.008 . 2 . . . . 2 PRO HB3 . 25102 1 6 . 1 1 2 2 PRO HG2 H 1 1.808 0.004 . 2 . . . . 2 PRO HG2 . 25102 1 7 . 1 1 2 2 PRO HG3 H 1 1.907 0.003 . 2 . . . . 2 PRO HG3 . 25102 1 8 . 1 1 2 2 PRO HD2 H 1 3.675 0.006 . 1 . . . . 2 PRO HD2 . 25102 1 9 . 1 1 2 2 PRO HD3 H 1 3.491 0.010 . 1 . . . . 2 PRO HD3 . 25102 1 10 . 1 1 3 3 ARG H H 1 8.107 0.007 . 1 . . . . 3 ARG HN . 25102 1 11 . 1 1 3 3 ARG HA H 1 4.625 0.005 . 1 . . . . 3 ARG HA . 25102 1 12 . 1 1 3 3 ARG HB2 H 1 1.699 0.009 . 1 . . . . 3 ARG HB2 . 25102 1 13 . 1 1 3 3 ARG HB3 H 1 1.484 0.012 . 1 . . . . 3 ARG HB3 . 25102 1 14 . 1 1 3 3 ARG HG2 H 1 1.922 0.011 . 2 . . . . 3 ARG HG2 . 25102 1 15 . 1 1 3 3 ARG HG3 H 1 1.491 0.014 . 2 . . . . 3 ARG HG3 . 25102 1 16 . 1 1 3 3 ARG HD2 H 1 3.109 0.006 . 2 . . . . 3 ARG HD2 . 25102 1 17 . 1 1 3 3 ARG HD3 H 1 2.856 0.008 . 2 . . . . 3 ARG HD3 . 25102 1 18 . 1 1 3 3 ARG N N 15 117.071 0.102 . 1 . . . . 3 ARG N . 25102 1 19 . 1 1 4 4 MET H H 1 8.381 0.006 . 1 . . . . 4 MET HN . 25102 1 20 . 1 1 4 4 MET HA H 1 5.110 0.007 . 1 . . . . 4 MET HA . 25102 1 21 . 1 1 4 4 MET HB2 H 1 1.799 0.008 . 2 . . . . 4 MET HB2 . 25102 1 22 . 1 1 4 4 MET HB3 H 1 0.933 0.010 . 2 . . . . 4 MET HB3 . 25102 1 23 . 1 1 4 4 MET HG2 H 1 1.001 0.005 . 2 . . . . 4 MET HG2 . 25102 1 24 . 1 1 4 4 MET HG3 H 1 0.808 0.009 . 2 . . . . 4 MET HG3 . 25102 1 25 . 1 1 4 4 MET HE1 H 1 1.221 0.004 . 1 . . . . 4 MET QE . 25102 1 26 . 1 1 4 4 MET HE2 H 1 1.221 0.004 . 1 . . . . 4 MET QE . 25102 1 27 . 1 1 4 4 MET HE3 H 1 1.221 0.004 . 1 . . . . 4 MET QE . 25102 1 28 . 1 1 4 4 MET N N 15 117.614 0.240 . 1 . . . . 4 MET N . 25102 1 29 . 1 1 5 5 GLN H H 1 9.675 0.008 . 1 . . . . 5 GLN HN . 25102 1 30 . 1 1 5 5 GLN HA H 1 5.037 0.005 . 1 . . . . 5 GLN HA . 25102 1 31 . 1 1 5 5 GLN HB2 H 1 1.865 0.013 . 2 . . . . 5 GLN HB2 . 25102 1 32 . 1 1 5 5 GLN HG2 H 1 1.770 0.007 . 2 . . . . 5 GLN HG2 . 25102 1 33 . 1 1 5 5 GLN HG3 H 1 1.409 0.009 . 2 . . . . 5 GLN HG3 . 25102 1 34 . 1 1 5 5 GLN HE21 H 1 7.107 0.008 . 1 . . . . 5 GLN HE21 . 25102 1 35 . 1 1 5 5 GLN HE22 H 1 6.193 0.011 . 1 . . . . 5 GLN HE22 . 25102 1 36 . 1 1 5 5 GLN N N 15 122.654 0.178 . 1 . . . . 5 GLN N . 25102 1 37 . 1 1 5 5 GLN NE2 N 15 112.079 0.043 . 1 . . . . 5 GLN NE2 . 25102 1 38 . 1 1 6 6 CYS H H 1 9.415 0.006 . 1 . . . . 6 CYS HN . 25102 1 39 . 1 1 6 6 CYS HA H 1 2.658 0.009 . 1 . . . . 6 CYS HA . 25102 1 40 . 1 1 6 6 CYS HB2 H 1 2.920 0.007 . 2 . . . . 6 CYS HB2 . 25102 1 41 . 1 1 6 6 CYS HB3 H 1 2.431 0.005 . 2 . . . . 6 CYS HB3 . 25102 1 42 . 1 1 6 6 CYS N N 15 135.155 0.033 . 1 . . . . 6 CYS N . 25102 1 43 . 1 1 7 7 SER H H 1 8.147 0.007 . 1 . . . . 7 SER HN . 25102 1 44 . 1 1 7 7 SER HA H 1 4.167 0.006 . 1 . . . . 7 SER HA . 25102 1 45 . 1 1 7 7 SER HB2 H 1 3.927 0.010 . 2 . . . . 7 SER HB2 . 25102 1 46 . 1 1 7 7 SER HB3 H 1 3.811 0.005 . 2 . . . . 7 SER HB3 . 25102 1 47 . 1 1 7 7 SER HG H 1 6.046 0.002 . 1 . . . . 7 SER HG . 25102 1 48 . 1 1 7 7 SER N N 15 125.596 0.041 . 1 . . . . 7 SER N . 25102 1 49 . 1 1 8 8 VAL H H 1 9.074 0.008 . 1 . . . . 8 VAL HN . 25102 1 50 . 1 1 8 8 VAL HA H 1 3.867 0.006 . 1 . . . . 8 VAL HA . 25102 1 51 . 1 1 8 8 VAL HB H 1 2.422 0.009 . 1 . . . . 8 VAL HB . 25102 1 52 . 1 1 8 8 VAL HG11 H 1 0.790 0.007 . 1 . . . . 8 VAL QG1 . 25102 1 53 . 1 1 8 8 VAL HG12 H 1 0.790 0.007 . 1 . . . . 8 VAL QG1 . 25102 1 54 . 1 1 8 8 VAL HG13 H 1 0.790 0.007 . 1 . . . . 8 VAL QG1 . 25102 1 55 . 1 1 8 8 VAL HG21 H 1 0.768 0.005 . 1 . . . . 8 VAL QG2 . 25102 1 56 . 1 1 8 8 VAL HG22 H 1 0.768 0.005 . 1 . . . . 8 VAL QG2 . 25102 1 57 . 1 1 8 8 VAL HG23 H 1 0.768 0.005 . 1 . . . . 8 VAL QG2 . 25102 1 58 . 1 1 8 8 VAL N N 15 128.046 0.060 . 1 . . . . 8 VAL N . 25102 1 59 . 1 1 9 9 CYS H H 1 9.443 0.011 . 1 . . . . 9 CYS HN . 25102 1 60 . 1 1 9 9 CYS HA H 1 4.877 0.008 . 1 . . . . 9 CYS HA . 25102 1 61 . 1 1 9 9 CYS HB2 H 1 3.187 0.009 . 2 . . . . 9 CYS HB2 . 25102 1 62 . 1 1 9 9 CYS HB3 H 1 2.360 0.007 . 2 . . . . 9 CYS HB3 . 25102 1 63 . 1 1 9 9 CYS N N 15 124.350 0.048 . 1 . . . . 9 CYS N . 25102 1 64 . 1 1 10 10 GLN H H 1 7.596 0.009 . 1 . . . . 10 GLN HN . 25102 1 65 . 1 1 10 10 GLN HA H 1 3.992 0.007 . 1 . . . . 10 GLN HA . 25102 1 66 . 1 1 10 10 GLN HB2 H 1 2.617 0.007 . 2 . . . . 10 GLN HB2 . 25102 1 67 . 1 1 10 10 GLN HB3 H 1 2.111 0.006 . 2 . . . . 10 GLN HB3 . 25102 1 68 . 1 1 10 10 GLN HG2 H 1 2.083 0.006 . 2 . . . . 10 GLN HG2 . 25102 1 69 . 1 1 10 10 GLN HE21 H 1 6.781 0.005 . 1 . . . . 10 GLN HE21 . 25102 1 70 . 1 1 10 10 GLN HE22 H 1 7.468 0.006 . 1 . . . . 10 GLN HE22 . 25102 1 71 . 1 1 10 10 GLN N N 15 115.176 0.116 . 1 . . . . 10 GLN N . 25102 1 72 . 1 1 10 10 GLN NE2 N 15 112.099 0.016 . 1 . . . . 10 GLN NE2 . 25102 1 73 . 1 1 11 11 TRP H H 1 9.200 0.010 . 1 . . . . 11 TRP HN . 25102 1 74 . 1 1 11 11 TRP HA H 1 4.098 0.012 . 1 . . . . 11 TRP HA . 25102 1 75 . 1 1 11 11 TRP HB2 H 1 3.464 0.008 . 2 . . . . 11 TRP HB2 . 25102 1 76 . 1 1 11 11 TRP HB3 H 1 3.310 0.007 . 2 . . . . 11 TRP HB3 . 25102 1 77 . 1 1 11 11 TRP HD1 H 1 7.376 0.007 . 1 . . . . 11 TRP HD1 . 25102 1 78 . 1 1 11 11 TRP HE1 H 1 10.094 0.009 . 1 . . . . 11 TRP HE1 . 25102 1 79 . 1 1 11 11 TRP HE3 H 1 8.062 0.003 . 1 . . . . 11 TRP HE3 . 25102 1 80 . 1 1 11 11 TRP HZ2 H 1 7.693 0.003 . 1 . . . . 11 TRP HZ2 . 25102 1 81 . 1 1 11 11 TRP HZ3 H 1 7.430 0.004 . 1 . . . . 11 TRP HZ3 . 25102 1 82 . 1 1 11 11 TRP HH2 H 1 7.345 0.004 . 1 . . . . 11 TRP HH2 . 25102 1 83 . 1 1 11 11 TRP N N 15 128.644 0.098 . 1 . . . . 11 TRP N . 25102 1 84 . 1 1 11 11 TRP NE1 N 15 129.231 0.134 . 1 . . . . 11 TRP NE1 . 25102 1 85 . 1 1 12 12 ILE H H 1 6.788 0.008 . 1 . . . . 12 ILE HN . 25102 1 86 . 1 1 12 12 ILE HA H 1 4.314 0.008 . 1 . . . . 12 ILE HA . 25102 1 87 . 1 1 12 12 ILE HB H 1 1.146 0.010 . 1 . . . . 12 ILE HB . 25102 1 88 . 1 1 12 12 ILE HG12 H 1 1.751 0.005 . 2 . . . . 12 ILE HG12 . 25102 1 89 . 1 1 12 12 ILE HG13 H 1 0.447 0.005 . 2 . . . . 12 ILE HG13 . 25102 1 90 . 1 1 12 12 ILE HG21 H 1 0.408 0.008 . 1 . . . . 12 ILE QG2 . 25102 1 91 . 1 1 12 12 ILE HG22 H 1 0.408 0.008 . 1 . . . . 12 ILE QG2 . 25102 1 92 . 1 1 12 12 ILE HG23 H 1 0.408 0.008 . 1 . . . . 12 ILE QG2 . 25102 1 93 . 1 1 12 12 ILE HD11 H 1 0.647 0.007 . 1 . . . . 12 ILE QD1 . 25102 1 94 . 1 1 12 12 ILE HD12 H 1 0.647 0.007 . 1 . . . . 12 ILE QD1 . 25102 1 95 . 1 1 12 12 ILE HD13 H 1 0.647 0.007 . 1 . . . . 12 ILE QD1 . 25102 1 96 . 1 1 12 12 ILE N N 15 125.601 0.064 . 1 . . . . 12 ILE N . 25102 1 97 . 1 1 13 13 TYR H H 1 8.986 0.006 . 1 . . . . 13 TYR HN . 25102 1 98 . 1 1 13 13 TYR HA H 1 3.877 0.010 . 1 . . . . 13 TYR HA . 25102 1 99 . 1 1 13 13 TYR HB2 H 1 2.799 0.007 . 2 . . . . 13 TYR HB2 . 25102 1 100 . 1 1 13 13 TYR HB3 H 1 2.468 0.007 . 2 . . . . 13 TYR HB3 . 25102 1 101 . 1 1 13 13 TYR HD1 H 1 7.006 0.005 . 1 . . . . 13 TYR HD1 . 25102 1 102 . 1 1 13 13 TYR HD2 H 1 7.006 0.005 . 1 . . . . 13 TYR HD2 . 25102 1 103 . 1 1 13 13 TYR HE1 H 1 6.447 0.003 . 1 . . . . 13 TYR HE1 . 25102 1 104 . 1 1 13 13 TYR HE2 H 1 6.447 0.003 . 1 . . . . 13 TYR HE2 . 25102 1 105 . 1 1 13 13 TYR HH H 1 9.125 0.005 . 1 . . . . 13 TYR HH . 25102 1 106 . 1 1 13 13 TYR N N 15 126.171 0.060 . 1 . . . . 13 TYR N . 25102 1 107 . 1 1 14 14 ASP H H 1 8.569 0.005 . 1 . . . . 14 ASP HN . 25102 1 108 . 1 1 14 14 ASP HA H 1 4.835 0.009 . 1 . . . . 14 ASP HA . 25102 1 109 . 1 1 14 14 ASP HB2 H 1 2.629 0.007 . 2 . . . . 14 ASP HB2 . 25102 1 110 . 1 1 14 14 ASP HB3 H 1 2.044 0.007 . 2 . . . . 14 ASP HB3 . 25102 1 111 . 1 1 14 14 ASP N N 15 129.316 0.020 . 1 . . . . 14 ASP N . 25102 1 112 . 1 1 15 15 PRO HA H 1 3.972 0.010 . 1 . . . . 15 PRO HA . 25102 1 113 . 1 1 15 15 PRO HB2 H 1 1.763 0.005 . 1 . . . . 15 PRO HB2 . 25102 1 114 . 1 1 15 15 PRO HB3 H 1 2.336 0.005 . 1 . . . . 15 PRO HB3 . 25102 1 115 . 1 1 15 15 PRO HG2 H 1 1.880 0.006 . 2 . . . . 15 PRO HG2 . 25102 1 116 . 1 1 15 15 PRO HD2 H 1 3.852 0.007 . 2 . . . . 15 PRO HD2 . 25102 1 117 . 1 1 15 15 PRO HD3 H 1 3.694 0.003 . 2 . . . . 15 PRO HD3 . 25102 1 118 . 1 1 16 16 ALA H H 1 7.923 0.013 . 1 . . . . 16 ALA HN . 25102 1 119 . 1 1 16 16 ALA HA H 1 3.848 0.006 . 1 . . . . 16 ALA HA . 25102 1 120 . 1 1 16 16 ALA HB1 H 1 1.229 0.008 . 1 . . . . 16 ALA QB . 25102 1 121 . 1 1 16 16 ALA HB2 H 1 1.229 0.008 . 1 . . . . 16 ALA QB . 25102 1 122 . 1 1 16 16 ALA HB3 H 1 1.229 0.008 . 1 . . . . 16 ALA QB . 25102 1 123 . 1 1 16 16 ALA N N 15 117.037 0.125 . 1 . . . . 16 ALA N . 25102 1 124 . 1 1 17 17 LYS H H 1 7.635 0.009 . 1 . . . . 17 LYS HN . 25102 1 125 . 1 1 17 17 LYS HA H 1 4.254 0.009 . 1 . . . . 17 LYS HA . 25102 1 126 . 1 1 17 17 LYS HB2 H 1 1.663 0.006 . 2 . . . . 17 LYS HB2 . 25102 1 127 . 1 1 17 17 LYS HG2 H 1 1.943 0.009 . 2 . . . . 17 LYS HG2 . 25102 1 128 . 1 1 17 17 LYS HG3 H 1 1.841 0.007 . 2 . . . . 17 LYS HG3 . 25102 1 129 . 1 1 17 17 LYS HD2 H 1 1.238 0.008 . 2 . . . . 17 LYS HD2 . 25102 1 130 . 1 1 17 17 LYS HD3 H 1 1.307 0.019 . 2 . . . . 17 LYS HD3 . 25102 1 131 . 1 1 17 17 LYS HE2 H 1 2.678 0.523 . 2 . . . . 17 LYS HE2 . 25102 1 132 . 1 1 17 17 LYS N N 15 115.236 0.007 . 1 . . . . 17 LYS N . 25102 1 133 . 1 1 18 18 GLY H H 1 7.865 0.008 . 1 . . . . 18 GLY HN . 25102 1 134 . 1 1 18 18 GLY HA2 H 1 3.678 0.007 . 1 . . . . 18 GLY HA2 . 25102 1 135 . 1 1 18 18 GLY HA3 H 1 3.678 0.007 . 1 . . . . 18 GLY HA3 . 25102 1 136 . 1 1 18 18 GLY N N 15 105.765 0.133 . 1 . . . . 18 GLY N . 25102 1 137 . 1 1 19 19 GLU H H 1 9.072 0.007 . 1 . . . . 19 GLU HN . 25102 1 138 . 1 1 19 19 GLU HA H 1 5.079 0.008 . 1 . . . . 19 GLU HA . 25102 1 139 . 1 1 19 19 GLU HB2 H 1 2.914 0.008 . 2 . . . . 19 GLU HB2 . 25102 1 140 . 1 1 19 19 GLU HB3 H 1 2.163 0.008 . 2 . . . . 19 GLU HB3 . 25102 1 141 . 1 1 19 19 GLU HG2 H 1 2.751 0.010 . 2 . . . . 19 GLU HG2 . 25102 1 142 . 1 1 19 19 GLU HG3 H 1 2.293 0.011 . 2 . . . . 19 GLU HG3 . 25102 1 143 . 1 1 19 19 GLU N N 15 122.724 0.023 . 1 . . . . 19 GLU N . 25102 1 144 . 1 1 20 20 PRO HA H 1 4.198 0.003 . 1 . . . . 20 PRO HA . 25102 1 145 . 1 1 20 20 PRO HB2 H 1 2.441 0.006 . 2 . . . . 20 PRO HB2 . 25102 1 146 . 1 1 20 20 PRO HB3 H 1 1.986 0.004 . 2 . . . . 20 PRO HB3 . 25102 1 147 . 1 1 20 20 PRO HG2 H 1 2.141 0.006 . 2 . . . . 20 PRO HG2 . 25102 1 148 . 1 1 20 20 PRO HG3 H 1 2.060 0.004 . 2 . . . . 20 PRO HG3 . 25102 1 149 . 1 1 20 20 PRO HD2 H 1 4.007 0.006 . 2 . . . . 20 PRO HD2 . 25102 1 150 . 1 1 20 20 PRO HD3 H 1 3.782 0.004 . 2 . . . . 20 PRO HD3 . 25102 1 151 . 1 1 21 21 MET H H 1 9.643 0.010 . 1 . . . . 21 MET HN . 25102 1 152 . 1 1 21 21 MET HA H 1 4.259 0.007 . 1 . . . . 21 MET HA . 25102 1 153 . 1 1 21 21 MET HB2 H 1 2.889 0.005 . 2 . . . . 21 MET HB2 . 25102 1 154 . 1 1 21 21 MET HB3 H 1 2.687 0.009 . 2 . . . . 21 MET HB3 . 25102 1 155 . 1 1 21 21 MET HG2 H 1 2.510 0.006 . 2 . . . . 21 MET HG2 . 25102 1 156 . 1 1 21 21 MET HG3 H 1 2.058 0.006 . 2 . . . . 21 MET HG3 . 25102 1 157 . 1 1 21 21 MET HE1 H 1 0.661 0.003 . 1 . . . . 21 MET QE . 25102 1 158 . 1 1 21 21 MET HE2 H 1 0.661 0.003 . 1 . . . . 21 MET QE . 25102 1 159 . 1 1 21 21 MET HE3 H 1 0.661 0.003 . 1 . . . . 21 MET QE . 25102 1 160 . 1 1 21 21 MET N N 15 120.818 0.099 . 1 . . . . 21 MET N . 25102 1 161 . 1 1 22 22 GLN H H 1 7.656 0.011 . 1 . . . . 22 GLN HN . 25102 1 162 . 1 1 22 22 GLN HA H 1 4.455 0.004 . 1 . . . . 22 GLN HA . 25102 1 163 . 1 1 22 22 GLN HB2 H 1 2.414 0.007 . 1 . . . . 22 GLN HB2 . 25102 1 164 . 1 1 22 22 GLN HB3 H 1 2.262 0.006 . 1 . . . . 22 GLN HB3 . 25102 1 165 . 1 1 22 22 GLN HG2 H 1 1.893 0.009 . 2 . . . . 22 GLN HG2 . 25102 1 166 . 1 1 22 22 GLN HG3 H 1 1.700 0.006 . 2 . . . . 22 GLN HG3 . 25102 1 167 . 1 1 22 22 GLN HE21 H 1 6.711 0.012 . 2 . . . . 22 GLN HE21 . 25102 1 168 . 1 1 22 22 GLN HE22 H 1 8.883 0.004 . 2 . . . . 22 GLN HE22 . 25102 1 169 . 1 1 22 22 GLN N N 15 118.335 0.059 . 1 . . . . 22 GLN N . 25102 1 170 . 1 1 22 22 GLN NE2 N 15 116.345 0.196 . 1 . . . . 22 GLN NE2 . 25102 1 171 . 1 1 23 23 ASP H H 1 7.757 0.011 . 1 . . . . 23 ASP HN . 25102 1 172 . 1 1 23 23 ASP HA H 1 4.164 0.006 . 1 . . . . 23 ASP HA . 25102 1 173 . 1 1 23 23 ASP HB2 H 1 2.970 0.009 . 2 . . . . 23 ASP HB2 . 25102 1 174 . 1 1 23 23 ASP HB3 H 1 2.582 0.010 . 2 . . . . 23 ASP HB3 . 25102 1 175 . 1 1 23 23 ASP N N 15 115.262 0.056 . 1 . . . . 23 ASP N . 25102 1 176 . 1 1 24 24 VAL H H 1 7.534 0.011 . 1 . . . . 24 VAL HN . 25102 1 177 . 1 1 24 24 VAL HA H 1 4.163 0.007 . 1 . . . . 24 VAL HA . 25102 1 178 . 1 1 24 24 VAL HB H 1 2.161 0.006 . 1 . . . . 24 VAL HB . 25102 1 179 . 1 1 24 24 VAL HG11 H 1 1.051 0.008 . 1 . . . . 24 VAL QG1 . 25102 1 180 . 1 1 24 24 VAL HG12 H 1 1.051 0.008 . 1 . . . . 24 VAL QG1 . 25102 1 181 . 1 1 24 24 VAL HG13 H 1 1.051 0.008 . 1 . . . . 24 VAL QG1 . 25102 1 182 . 1 1 24 24 VAL HG21 H 1 0.970 0.010 . 1 . . . . 24 VAL QG2 . 25102 1 183 . 1 1 24 24 VAL HG22 H 1 0.970 0.010 . 1 . . . . 24 VAL QG2 . 25102 1 184 . 1 1 24 24 VAL HG23 H 1 0.970 0.010 . 1 . . . . 24 VAL QG2 . 25102 1 185 . 1 1 24 24 VAL N N 15 119.478 0.263 . 1 . . . . 24 VAL N . 25102 1 186 . 1 1 25 25 ALA H H 1 8.565 0.007 . 1 . . . . 25 ALA HN . 25102 1 187 . 1 1 25 25 ALA HA H 1 4.400 0.007 . 1 . . . . 25 ALA HA . 25102 1 188 . 1 1 25 25 ALA HB1 H 1 1.233 0.007 . 1 . . . . 25 ALA QB . 25102 1 189 . 1 1 25 25 ALA HB2 H 1 1.233 0.007 . 1 . . . . 25 ALA QB . 25102 1 190 . 1 1 25 25 ALA HB3 H 1 1.233 0.007 . 1 . . . . 25 ALA QB . 25102 1 191 . 1 1 25 25 ALA N N 15 132.445 0.091 . 1 . . . . 25 ALA N . 25102 1 192 . 1 1 26 26 PRO HA H 1 3.664 0.006 . 1 . . . . 26 PRO HA . 25102 1 193 . 1 1 26 26 PRO HB2 H 1 2.290 0.003 . 2 . . . . 26 PRO HB2 . 25102 1 194 . 1 1 26 26 PRO HB3 H 1 1.691 0.002 . 2 . . . . 26 PRO HB3 . 25102 1 195 . 1 1 26 26 PRO HG2 H 1 1.902 0.000 . 2 . . . . 26 PRO HG2 . 25102 1 196 . 1 1 26 26 PRO HD2 H 1 3.835 0.005 . 1 . . . . 26 PRO HD2 . 25102 1 197 . 1 1 26 26 PRO HD3 H 1 3.507 0.004 . 1 . . . . 26 PRO HD3 . 25102 1 198 . 1 1 27 27 GLY H H 1 8.200 0.008 . 1 . . . . 27 GLY HN . 25102 1 199 . 1 1 27 27 GLY HA2 H 1 4.209 0.015 . 2 . . . . 27 GLY HA2 . 25102 1 200 . 1 1 27 27 GLY HA3 H 1 3.798 0.016 . 2 . . . . 27 GLY HA3 . 25102 1 201 . 1 1 27 27 GLY N N 15 106.448 0.063 . 1 . . . . 27 GLY N . 25102 1 202 . 1 1 28 28 THR H H 1 7.251 0.009 . 1 . . . . 28 THR HN . 25102 1 203 . 1 1 28 28 THR HA H 1 4.355 0.009 . 1 . . . . 28 THR HA . 25102 1 204 . 1 1 28 28 THR HB H 1 3.937 0.008 . 1 . . . . 28 THR HB . 25102 1 205 . 1 1 28 28 THR HG1 H 1 6.855 0.006 . 1 . . . . 28 THR HG1 . 25102 1 206 . 1 1 28 28 THR HG21 H 1 1.078 0.009 . 1 . . . . 28 THR QG2 . 25102 1 207 . 1 1 28 28 THR HG22 H 1 1.078 0.009 . 1 . . . . 28 THR QG2 . 25102 1 208 . 1 1 28 28 THR HG23 H 1 1.078 0.009 . 1 . . . . 28 THR QG2 . 25102 1 209 . 1 1 28 28 THR N N 15 118.305 0.121 . 1 . . . . 28 THR N . 25102 1 210 . 1 1 29 29 PRO HA H 1 4.684 0.008 . 1 . . . . 29 PRO HA . 25102 1 211 . 1 1 29 29 PRO HB2 H 1 2.220 0.006 . 2 . . . . 29 PRO HB2 . 25102 1 212 . 1 1 29 29 PRO HG2 H 1 1.873 0.004 . 2 . . . . 29 PRO HG2 . 25102 1 213 . 1 1 29 29 PRO HG3 H 1 1.789 0.006 . 2 . . . . 29 PRO HG3 . 25102 1 214 . 1 1 29 29 PRO HD2 H 1 3.557 0.007 . 1 . . . . 29 PRO HD2 . 25102 1 215 . 1 1 29 29 PRO HD3 H 1 4.171 0.002 . 1 . . . . 29 PRO HD3 . 25102 1 216 . 1 1 30 30 TRP H H 1 9.563 0.008 . 1 . . . . 30 TRP HN . 25102 1 217 . 1 1 30 30 TRP HA H 1 3.957 0.009 . 1 . . . . 30 TRP HA . 25102 1 218 . 1 1 30 30 TRP HB2 H 1 2.976 0.004 . 1 . . . . 30 TRP HB2 . 25102 1 219 . 1 1 30 30 TRP HB3 H 1 2.988 0.012 . 1 . . . . 30 TRP HB3 . 25102 1 220 . 1 1 30 30 TRP HD1 H 1 6.922 0.005 . 1 . . . . 30 TRP HD1 . 25102 1 221 . 1 1 30 30 TRP HE1 H 1 10.172 0.005 . 1 . . . . 30 TRP HE1 . 25102 1 222 . 1 1 30 30 TRP HE3 H 1 6.005 0.004 . 1 . . . . 30 TRP HE3 . 25102 1 223 . 1 1 30 30 TRP HZ2 H 1 7.133 0.004 . 1 . . . . 30 TRP HZ2 . 25102 1 224 . 1 1 30 30 TRP HZ3 H 1 5.266 0.004 . 1 . . . . 30 TRP HZ3 . 25102 1 225 . 1 1 30 30 TRP HH2 H 1 5.364 0.004 . 1 . . . . 30 TRP HH2 . 25102 1 226 . 1 1 30 30 TRP N N 15 123.786 0.121 . 1 . . . . 30 TRP N . 25102 1 227 . 1 1 30 30 TRP NE1 N 15 127.562 0.111 . 1 . . . . 30 TRP NE1 . 25102 1 228 . 1 1 31 31 SER H H 1 8.443 0.008 . 1 . . . . 31 SER HN . 25102 1 229 . 1 1 31 31 SER HA H 1 3.859 0.005 . 1 . . . . 31 SER HA . 25102 1 230 . 1 1 31 31 SER HB2 H 1 3.768 0.004 . 2 . . . . 31 SER HB2 . 25102 1 231 . 1 1 31 31 SER HB3 H 1 3.878 0.009 . 2 . . . . 31 SER HB3 . 25102 1 232 . 1 1 31 31 SER N N 15 111.431 0.075 . 1 . . . . 31 SER N . 25102 1 233 . 1 1 32 32 GLU H H 1 7.594 0.008 . 1 . . . . 32 GLU HN . 25102 1 234 . 1 1 32 32 GLU HA H 1 4.169 0.008 . 1 . . . . 32 GLU HA . 25102 1 235 . 1 1 32 32 GLU HB2 H 1 1.547 0.009 . 2 . . . . 32 GLU HB2 . 25102 1 236 . 1 1 32 32 GLU HG2 H 1 2.128 0.019 . 2 . . . . 32 GLU HG2 . 25102 1 237 . 1 1 32 32 GLU HG3 H 1 2.048 0.007 . 2 . . . . 32 GLU HG3 . 25102 1 238 . 1 1 32 32 GLU N N 15 119.555 0.121 . 1 . . . . 32 GLU N . 25102 1 239 . 1 1 33 33 VAL H H 1 7.063 0.009 . 1 . . . . 33 VAL HN . 25102 1 240 . 1 1 33 33 VAL HA H 1 3.537 0.007 . 1 . . . . 33 VAL HA . 25102 1 241 . 1 1 33 33 VAL HB H 1 0.832 0.007 . 1 . . . . 33 VAL HB . 25102 1 242 . 1 1 33 33 VAL HG11 H 1 -0.139 0.004 . 1 . . . . 33 VAL QG1 . 25102 1 243 . 1 1 33 33 VAL HG12 H 1 -0.139 0.004 . 1 . . . . 33 VAL QG1 . 25102 1 244 . 1 1 33 33 VAL HG13 H 1 -0.139 0.004 . 1 . . . . 33 VAL QG1 . 25102 1 245 . 1 1 33 33 VAL HG21 H 1 0.238 0.005 . 1 . . . . 33 VAL QG2 . 25102 1 246 . 1 1 33 33 VAL HG22 H 1 0.238 0.005 . 1 . . . . 33 VAL QG2 . 25102 1 247 . 1 1 33 33 VAL HG23 H 1 0.238 0.005 . 1 . . . . 33 VAL QG2 . 25102 1 248 . 1 1 33 33 VAL N N 15 125.616 0.025 . 1 . . . . 33 VAL N . 25102 1 249 . 1 1 34 34 PRO HA H 1 4.155 0.004 . 1 . . . . 34 PRO HA . 25102 1 250 . 1 1 34 34 PRO HB2 H 1 2.280 0.003 . 2 . . . . 34 PRO HB2 . 25102 1 251 . 1 1 34 34 PRO HG2 H 1 2.020 0.007 . 2 . . . . 34 PRO HG2 . 25102 1 252 . 1 1 34 34 PRO HG3 H 1 1.945 0.003 . 2 . . . . 34 PRO HG3 . 25102 1 253 . 1 1 34 34 PRO HD2 H 1 3.289 0.004 . 1 . . . . 34 PRO HD2 . 25102 1 254 . 1 1 34 34 PRO HD3 H 1 3.849 0.004 . 1 . . . . 34 PRO HD3 . 25102 1 255 . 1 1 35 35 ASP H H 1 8.381 0.006 . 1 . . . . 35 ASP HN . 25102 1 256 . 1 1 35 35 ASP HA H 1 4.053 0.008 . 1 . . . . 35 ASP HA . 25102 1 257 . 1 1 35 35 ASP HB2 H 1 2.571 0.009 . 2 . . . . 35 ASP HB2 . 25102 1 258 . 1 1 35 35 ASP HB3 H 1 2.469 0.010 . 2 . . . . 35 ASP HB3 . 25102 1 259 . 1 1 35 35 ASP N N 15 118.884 0.201 . 1 . . . . 35 ASP N . 25102 1 260 . 1 1 36 36 ASN H H 1 7.864 0.011 . 1 . . . . 36 ASN HN . 25102 1 261 . 1 1 36 36 ASN HA H 1 4.554 0.008 . 1 . . . . 36 ASN HA . 25102 1 262 . 1 1 36 36 ASN HB2 H 1 3.003 0.006 . 1 . . . . 36 ASN HB2 . 25102 1 263 . 1 1 36 36 ASN HB3 H 1 2.613 0.008 . 1 . . . . 36 ASN HB3 . 25102 1 264 . 1 1 36 36 ASN HD21 H 1 7.423 0.009 . 2 . . . . 36 ASN HD21 . 25102 1 265 . 1 1 36 36 ASN HD22 H 1 6.701 0.007 . 2 . . . . 36 ASN HD22 . 25102 1 266 . 1 1 36 36 ASN N N 15 115.350 0.156 . 1 . . . . 36 ASN N . 25102 1 267 . 1 1 36 36 ASN ND2 N 15 111.412 0.102 . 1 . . . . 36 ASN ND2 . 25102 1 268 . 1 1 37 37 PHE H H 1 7.397 0.007 . 1 . . . . 37 PHE HN . 25102 1 269 . 1 1 37 37 PHE HA H 1 3.864 0.007 . 1 . . . . 37 PHE HA . 25102 1 270 . 1 1 37 37 PHE HB2 H 1 2.800 0.004 . 2 . . . . 37 PHE HB2 . 25102 1 271 . 1 1 37 37 PHE HB3 H 1 2.242 0.006 . 2 . . . . 37 PHE HB3 . 25102 1 272 . 1 1 37 37 PHE HD1 H 1 6.623 0.003 . 1 . . . . 37 PHE HD1 . 25102 1 273 . 1 1 37 37 PHE HD2 H 1 6.623 0.003 . 1 . . . . 37 PHE HD2 . 25102 1 274 . 1 1 37 37 PHE HE1 H 1 7.102 0.003 . 1 . . . . 37 PHE HE1 . 25102 1 275 . 1 1 37 37 PHE HE2 H 1 7.102 0.003 . 1 . . . . 37 PHE HE2 . 25102 1 276 . 1 1 37 37 PHE HZ H 1 7.405 0.006 . 1 . . . . 37 PHE HZ . 25102 1 277 . 1 1 37 37 PHE N N 15 122.004 0.182 . 1 . . . . 37 PHE N . 25102 1 278 . 1 1 38 38 LEU H H 1 7.907 0.011 . 1 . . . . 38 LEU HN . 25102 1 279 . 1 1 38 38 LEU HA H 1 4.724 0.009 . 1 . . . . 38 LEU HA . 25102 1 280 . 1 1 38 38 LEU HB2 H 1 0.690 0.011 . 2 . . . . 38 LEU HB2 . 25102 1 281 . 1 1 38 38 LEU HB3 H 1 1.085 0.007 . 2 . . . . 38 LEU HB3 . 25102 1 282 . 1 1 38 38 LEU HG H 1 1.482 0.007 . 1 . . . . 38 LEU HG . 25102 1 283 . 1 1 38 38 LEU HD11 H 1 0.654 0.007 . 2 . . . . 38 LEU QD1 . 25102 1 284 . 1 1 38 38 LEU HD12 H 1 0.654 0.007 . 2 . . . . 38 LEU QD1 . 25102 1 285 . 1 1 38 38 LEU HD13 H 1 0.654 0.007 . 2 . . . . 38 LEU QD1 . 25102 1 286 . 1 1 38 38 LEU HD21 H 1 0.583 0.004 . 2 . . . . 38 LEU QD2 . 25102 1 287 . 1 1 38 38 LEU HD22 H 1 0.583 0.004 . 2 . . . . 38 LEU QD2 . 25102 1 288 . 1 1 38 38 LEU HD23 H 1 0.583 0.004 . 2 . . . . 38 LEU QD2 . 25102 1 289 . 1 1 38 38 LEU N N 15 127.420 0.070 . 1 . . . . 38 LEU N . 25102 1 290 . 1 1 39 39 CYS H H 1 9.568 0.006 . 1 . . . . 39 CYS HN . 25102 1 291 . 1 1 39 39 CYS HA H 1 4.054 0.007 . 1 . . . . 39 CYS HA . 25102 1 292 . 1 1 39 39 CYS HB2 H 1 3.138 0.008 . 2 . . . . 39 CYS HB2 . 25102 1 293 . 1 1 39 39 CYS HB3 H 1 3.060 0.004 . 2 . . . . 39 CYS HB3 . 25102 1 294 . 1 1 39 39 CYS N N 15 125.807 0.258 . 1 . . . . 39 CYS N . 25102 1 295 . 1 1 40 40 PRO HA H 1 3.879 0.004 . 1 . . . . 40 PRO HA . 25102 1 296 . 1 1 40 40 PRO HB2 H 1 1.761 0.006 . 2 . . . . 40 PRO HB2 . 25102 1 297 . 1 1 40 40 PRO HB3 H 1 1.279 0.004 . 2 . . . . 40 PRO HB3 . 25102 1 298 . 1 1 40 40 PRO HG2 H 1 0.926 0.002 . 2 . . . . 40 PRO HG2 . 25102 1 299 . 1 1 40 40 PRO HG3 H 1 0.525 0.006 . 2 . . . . 40 PRO HG3 . 25102 1 300 . 1 1 40 40 PRO HD2 H 1 2.329 0.004 . 1 . . . . 40 PRO HD2 . 25102 1 301 . 1 1 40 40 PRO HD3 H 1 2.689 0.005 . 1 . . . . 40 PRO HD3 . 25102 1 302 . 1 1 41 41 GLU H H 1 8.422 0.011 . 1 . . . . 41 GLU HN . 25102 1 303 . 1 1 41 41 GLU HA H 1 4.324 0.007 . 1 . . . . 41 GLU HA . 25102 1 304 . 1 1 41 41 GLU HB2 H 1 2.377 0.008 . 2 . . . . 41 GLU HB2 . 25102 1 305 . 1 1 41 41 GLU HB3 H 1 2.244 0.005 . 2 . . . . 41 GLU HB3 . 25102 1 306 . 1 1 41 41 GLU HG2 H 1 2.149 0.011 . 2 . . . . 41 GLU HG2 . 25102 1 307 . 1 1 41 41 GLU HG3 H 1 1.918 0.008 . 2 . . . . 41 GLU HG3 . 25102 1 308 . 1 1 41 41 GLU N N 15 120.864 0.010 . 1 . . . . 41 GLU N . 25102 1 309 . 1 1 42 42 CYS H H 1 8.562 0.008 . 1 . . . . 42 CYS HN . 25102 1 310 . 1 1 42 42 CYS HA H 1 4.774 0.010 . 1 . . . . 42 CYS HA . 25102 1 311 . 1 1 42 42 CYS HB2 H 1 3.043 0.010 . 1 . . . . 42 CYS HB2 . 25102 1 312 . 1 1 42 42 CYS HB3 H 1 2.544 0.009 . 1 . . . . 42 CYS HB3 . 25102 1 313 . 1 1 42 42 CYS N N 15 121.478 0.012 . 1 . . . . 42 CYS N . 25102 1 314 . 1 1 43 43 SER H H 1 7.905 0.009 . 1 . . . . 43 SER HN . 25102 1 315 . 1 1 43 43 SER HA H 1 4.048 0.005 . 1 . . . . 43 SER HA . 25102 1 316 . 1 1 43 43 SER HB2 H 1 3.953 0.004 . 1 . . . . 43 SER HB2 . 25102 1 317 . 1 1 43 43 SER HB3 H 1 3.953 0.004 . 1 . . . . 43 SER HB3 . 25102 1 318 . 1 1 43 43 SER N N 15 114.585 0.042 . 1 . . . . 43 SER N . 25102 1 319 . 1 1 44 44 LEU H H 1 7.920 0.003 . 1 . . . . 44 LEU HN . 25102 1 320 . 1 1 44 44 LEU HA H 1 4.627 0.002 . 1 . . . . 44 LEU HA . 25102 1 321 . 1 1 44 44 LEU HB2 H 1 2.073 0.006 . 2 . . . . 44 LEU HB2 . 25102 1 322 . 1 1 44 44 LEU HB3 H 1 1.542 0.003 . 2 . . . . 44 LEU HB3 . 25102 1 323 . 1 1 44 44 LEU HG H 1 1.779 0.005 . 1 . . . . 44 LEU HG . 25102 1 324 . 1 1 44 44 LEU HD11 H 1 0.992 0.004 . 2 . . . . 44 LEU QD1 . 25102 1 325 . 1 1 44 44 LEU HD12 H 1 0.992 0.004 . 2 . . . . 44 LEU QD1 . 25102 1 326 . 1 1 44 44 LEU HD13 H 1 0.992 0.004 . 2 . . . . 44 LEU QD1 . 25102 1 327 . 1 1 44 44 LEU HD21 H 1 0.857 0.005 . 2 . . . . 44 LEU QD2 . 25102 1 328 . 1 1 44 44 LEU HD22 H 1 0.857 0.005 . 2 . . . . 44 LEU QD2 . 25102 1 329 . 1 1 44 44 LEU HD23 H 1 0.857 0.005 . 2 . . . . 44 LEU QD2 . 25102 1 330 . 1 1 45 45 GLY H H 1 8.158 0.006 . 1 . . . . 45 GLY HN . 25102 1 331 . 1 1 45 45 GLY HA2 H 1 4.761 0.007 . 2 . . . . 45 GLY HA2 . 25102 1 332 . 1 1 45 45 GLY HA3 H 1 3.855 0.010 . 2 . . . . 45 GLY HA3 . 25102 1 333 . 1 1 45 45 GLY N N 15 103.239 0.208 . 1 . . . . 45 GLY N . 25102 1 334 . 1 1 46 46 LYS H H 1 8.269 0.007 . 1 . . . . 46 LYS HN . 25102 1 335 . 1 1 46 46 LYS HA H 1 4.114 0.004 . 1 . . . . 46 LYS HA . 25102 1 336 . 1 1 46 46 LYS HB2 H 1 1.849 0.005 . 2 . . . . 46 LYS HB2 . 25102 1 337 . 1 1 46 46 LYS HB3 H 1 1.746 0.010 . 2 . . . . 46 LYS HB3 . 25102 1 338 . 1 1 46 46 LYS HG2 H 1 1.357 0.006 . 2 . . . . 46 LYS HG2 . 25102 1 339 . 1 1 46 46 LYS HG3 H 1 0.773 0.004 . 2 . . . . 46 LYS HG3 . 25102 1 340 . 1 1 46 46 LYS HD2 H 1 1.969 0.007 . 2 . . . . 46 LYS HD2 . 25102 1 341 . 1 1 46 46 LYS HD3 H 1 0.726 0.004 . 2 . . . . 46 LYS HD3 . 25102 1 342 . 1 1 46 46 LYS HE2 H 1 3.444 0.003 . 2 . . . . 46 LYS HE2 . 25102 1 343 . 1 1 46 46 LYS HE3 H 1 2.487 0.008 . 2 . . . . 46 LYS HE3 . 25102 1 344 . 1 1 46 46 LYS N N 15 113.276 0.144 . 1 . . . . 46 LYS N . 25102 1 345 . 1 1 47 47 ASP H H 1 8.910 0.009 . 1 . . . . 47 ASP HN . 25102 1 346 . 1 1 47 47 ASP HA H 1 4.493 0.008 . 1 . . . . 47 ASP HA . 25102 1 347 . 1 1 47 47 ASP HB2 H 1 2.712 0.006 . 2 . . . . 47 ASP HB2 . 25102 1 348 . 1 1 47 47 ASP HB3 H 1 2.705 0.000 . 2 . . . . 47 ASP HB3 . 25102 1 349 . 1 1 47 47 ASP N N 15 115.186 0.084 . 1 . . . . 47 ASP N . 25102 1 350 . 1 1 48 48 VAL H H 1 7.756 0.011 . 1 . . . . 48 VAL HN . 25102 1 351 . 1 1 48 48 VAL HA H 1 4.607 0.007 . 1 . . . . 48 VAL HA . 25102 1 352 . 1 1 48 48 VAL HB H 1 2.381 0.008 . 1 . . . . 48 VAL HB . 25102 1 353 . 1 1 48 48 VAL HG11 H 1 1.214 0.006 . 2 . . . . 48 VAL QG1 . 25102 1 354 . 1 1 48 48 VAL HG12 H 1 1.214 0.006 . 2 . . . . 48 VAL QG1 . 25102 1 355 . 1 1 48 48 VAL HG13 H 1 1.214 0.006 . 2 . . . . 48 VAL QG1 . 25102 1 356 . 1 1 48 48 VAL HG21 H 1 0.906 0.007 . 2 . . . . 48 VAL QG2 . 25102 1 357 . 1 1 48 48 VAL HG22 H 1 0.906 0.007 . 2 . . . . 48 VAL QG2 . 25102 1 358 . 1 1 48 48 VAL HG23 H 1 0.906 0.007 . 2 . . . . 48 VAL QG2 . 25102 1 359 . 1 1 48 48 VAL N N 15 110.836 0.052 . 1 . . . . 48 VAL N . 25102 1 360 . 1 1 49 49 PHE H H 1 8.064 0.007 . 1 . . . . 49 PHE HN . 25102 1 361 . 1 1 49 49 PHE HA H 1 4.869 0.007 . 1 . . . . 49 PHE HA . 25102 1 362 . 1 1 49 49 PHE HB2 H 1 3.377 0.006 . 2 . . . . 49 PHE HB2 . 25102 1 363 . 1 1 49 49 PHE HB3 H 1 1.949 0.009 . 2 . . . . 49 PHE HB3 . 25102 1 364 . 1 1 49 49 PHE HD1 H 1 7.030 0.005 . 1 . . . . 49 PHE HD1 . 25102 1 365 . 1 1 49 49 PHE HD2 H 1 7.030 0.005 . 1 . . . . 49 PHE HD2 . 25102 1 366 . 1 1 49 49 PHE HE1 H 1 7.514 0.004 . 1 . . . . 49 PHE HE1 . 25102 1 367 . 1 1 49 49 PHE HE2 H 1 7.514 0.004 . 1 . . . . 49 PHE HE2 . 25102 1 368 . 1 1 49 49 PHE HZ H 1 7.808 0.004 . 1 . . . . 49 PHE HZ . 25102 1 369 . 1 1 49 49 PHE N N 15 124.366 0.080 . 1 . . . . 49 PHE N . 25102 1 370 . 1 1 50 50 GLU H H 1 8.729 0.012 . 1 . . . . 50 GLU HN . 25102 1 371 . 1 1 50 50 GLU HA H 1 4.619 0.008 . 1 . . . . 50 GLU HA . 25102 1 372 . 1 1 50 50 GLU HB2 H 1 1.822 0.016 . 1 . . . . 50 GLU HB2 . 25102 1 373 . 1 1 50 50 GLU HB3 H 1 1.822 0.016 . 1 . . . . 50 GLU HB3 . 25102 1 374 . 1 1 50 50 GLU HG2 H 1 1.981 0.007 . 2 . . . . 50 GLU HG2 . 25102 1 375 . 1 1 50 50 GLU HG3 H 1 2.131 0.009 . 2 . . . . 50 GLU HG3 . 25102 1 376 . 1 1 50 50 GLU N N 15 120.147 0.194 . 1 . . . . 50 GLU N . 25102 1 377 . 1 1 51 51 GLU H H 1 8.739 0.011 . 1 . . . . 51 GLU HN . 25102 1 378 . 1 1 51 51 GLU HA H 1 4.753 0.007 . 1 . . . . 51 GLU HA . 25102 1 379 . 1 1 51 51 GLU HB2 H 1 1.788 0.009 . 1 . . . . 51 GLU HB2 . 25102 1 380 . 1 1 51 51 GLU HB3 H 1 1.788 0.009 . 1 . . . . 51 GLU HB3 . 25102 1 381 . 1 1 51 51 GLU HG2 H 1 2.056 0.006 . 2 . . . . 51 GLU HG2 . 25102 1 382 . 1 1 51 51 GLU HG3 H 1 2.155 0.008 . 2 . . . . 51 GLU HG3 . 25102 1 383 . 1 1 51 51 GLU N N 15 123.941 0.097 . 1 . . . . 51 GLU N . 25102 1 384 . 1 1 52 52 LEU H H 1 8.207 0.008 . 1 . . . . 52 LEU HN . 25102 1 385 . 1 1 52 52 LEU HA H 1 4.312 0.010 . 1 . . . . 52 LEU HA . 25102 1 386 . 1 1 52 52 LEU HB2 H 1 1.361 0.010 . 2 . . . . 52 LEU HB2 . 25102 1 387 . 1 1 52 52 LEU HB3 H 1 1.142 0.008 . 2 . . . . 52 LEU HB3 . 25102 1 388 . 1 1 52 52 LEU HD11 H 1 0.651 0.006 . 2 . . . . 52 LEU QD1 . 25102 1 389 . 1 1 52 52 LEU HD12 H 1 0.651 0.006 . 2 . . . . 52 LEU QD1 . 25102 1 390 . 1 1 52 52 LEU HD13 H 1 0.651 0.006 . 2 . . . . 52 LEU QD1 . 25102 1 391 . 1 1 52 52 LEU HD21 H 1 0.639 0.005 . 2 . . . . 52 LEU QD2 . 25102 1 392 . 1 1 52 52 LEU HD22 H 1 0.639 0.005 . 2 . . . . 52 LEU QD2 . 25102 1 393 . 1 1 52 52 LEU HD23 H 1 0.639 0.005 . 2 . . . . 52 LEU QD2 . 25102 1 394 . 1 1 52 52 LEU N N 15 126.863 0.082 . 1 . . . . 52 LEU N . 25102 1 395 . 1 1 53 53 ALA H H 1 8.494 0.005 . 1 . . . . 53 ALA HN . 25102 1 396 . 1 1 53 53 ALA HA H 1 4.259 0.005 . 1 . . . . 53 ALA HA . 25102 1 397 . 1 1 53 53 ALA HB1 H 1 1.321 0.009 . 1 . . . . 53 ALA QB . 25102 1 398 . 1 1 53 53 ALA HB2 H 1 1.321 0.009 . 1 . . . . 53 ALA QB . 25102 1 399 . 1 1 53 53 ALA HB3 H 1 1.321 0.009 . 1 . . . . 53 ALA QB . 25102 1 400 . 1 1 53 53 ALA N N 15 128.679 0.039 . 1 . . . . 53 ALA N . 25102 1 401 . 1 1 54 54 SER H H 1 8.893 0.010 . 1 . . . . 54 SER HN . 25102 1 402 . 1 1 54 54 SER HA H 1 4.706 0.000 . 1 . . . . 54 SER HA . 25102 1 403 . 1 1 54 54 SER HB2 H 1 3.463 0.004 . 2 . . . . 54 SER HB2 . 25102 1 404 . 1 1 54 54 SER HB3 H 1 4.158 0.007 . 2 . . . . 54 SER HB3 . 25102 1 405 . 1 1 54 54 SER N N 15 113.369 0.017 . 1 . . . . 54 SER N . 25102 1 406 . 1 1 55 55 GLU H H 1 8.296 0.009 . 1 . . . . 55 GLU HN . 25102 1 407 . 1 1 55 55 GLU HA H 1 3.776 0.008 . 1 . . . . 55 GLU HA . 25102 1 408 . 1 1 55 55 GLU N N 15 115.612 0.035 . 1 . . . . 55 GLU N . 25102 1 409 . 1 1 56 56 ALA H H 1 8.185 0.006 . 1 . . . . 56 ALA HN . 25102 1 410 . 1 1 56 56 ALA HA H 1 4.223 0.008 . 1 . . . . 56 ALA HA . 25102 1 411 . 1 1 56 56 ALA HB1 H 1 1.280 0.008 . 1 . . . . 56 ALA QB . 25102 1 412 . 1 1 56 56 ALA HB2 H 1 1.280 0.008 . 1 . . . . 56 ALA QB . 25102 1 413 . 1 1 56 56 ALA HB3 H 1 1.280 0.008 . 1 . . . . 56 ALA QB . 25102 1 414 . 1 1 56 56 ALA N N 15 125.675 0.171 . 1 . . . . 56 ALA N . 25102 1 415 . 1 1 57 57 LYS H H 1 7.841 0.009 . 1 . . . . 57 LYS HN . 25102 1 416 . 1 1 57 57 LYS HA H 1 4.054 0.008 . 1 . . . . 57 LYS HA . 25102 1 417 . 1 1 57 57 LYS HB2 H 1 1.592 0.008 . 2 . . . . 57 LYS HB2 . 25102 1 418 . 1 1 57 57 LYS HB3 H 1 1.565 0.003 . 2 . . . . 57 LYS HB3 . 25102 1 419 . 1 1 57 57 LYS HG2 H 1 1.728 0.009 . 2 . . . . 57 LYS HG2 . 25102 1 420 . 1 1 57 57 LYS HD2 H 1 1.290 0.009 . 2 . . . . 57 LYS HD2 . 25102 1 421 . 1 1 57 57 LYS HE2 H 1 2.890 0.004 . 2 . . . . 57 LYS HE2 . 25102 1 422 . 1 1 57 57 LYS N N 15 126.791 0.087 . 1 . . . . 57 LYS N . 25102 1 stop_ save_