data_4850 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4850 _Entry.Title ; Glutaredoxin 3 from Escherichia coli in the fully oxidized form ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2000-10-06 _Entry.Accession_date 2000-10-06 _Entry.Last_release_date 2001-03-12 _Entry.Original_release_date 2001-03-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 K. Nordstrand . . . 4850 2 A. Sandstrom . . . 4850 3 F. Aslund . . . 4850 4 A. Holmgren . . . 4850 5 G. Otting . . . 4850 6 K. Berndt . D. . 4850 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4850 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 580 4850 '15N chemical shifts' 81 4850 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 . . 2001-03-12 2000-10-06 original author . 4850 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4850 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11031118 _Citation.Full_citation . _Citation.Title 'NMR Structure of Oxidized Glutaredoxin 3 from Escherichia coli' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of Molecular Biology' _Citation.Journal_volume 303 _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 423 _Citation.Page_last 432 _Citation.Year 2000 _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 K. Nordstrand . . . 4850 1 2 A. Sandstrom . . . 4850 1 3 F. Aslund . . . 4850 1 4 A. Holmgren . . . 4850 1 5 G. Otting . . . 4850 1 6 K. Berndt . D. . 4850 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Grx3 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Grx3 _Assembly.Entry_ID 4850 _Assembly.ID 1 _Assembly.Name 'GLUTAREDOXIN 3' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4850 1 stop_ 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 'GLUTAREDOXIN 3' 1 $Grx3 . . . native . . . . . 4850 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . . CYS 11 11 SG . 1 . 1 CYS 14 14 SG . . . . . . . . . . 4850 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1FOV . . . . . . 4850 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'GLUTAREDOXIN 3' system 4850 1 Grx3 abbreviation 4850 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Grx3 _Entity.Sf_category entity _Entity.Sf_framecode Grx3 _Entity.Entry_ID 4850 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'GLUTAREDOXIN 3' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ANVEIYTKETCPYCHRAKAL LSSKGVSFQELPIDGNAAKR EEMIKRSGRTTVPQIFIDAQ HIGGYDDLYALDARGGLDPL LK ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 82 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-29 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 BMRB 4225 . Glutaredoxin_3 . . . . . 100.00 83 98.78 98.78 6.38e-52 . . . . 4850 1 2 no PDB 1FOV . "Glutaredoxin 3 From Escherichia Coli In The Fully Oxidized Form" . . . . . 100.00 82 100.00 100.00 4.21e-53 . . . . 4850 1 3 no PDB 3GRX . "Nmr Structure Of Escherichia Coli Glutaredoxin 3-Glutathione Mixed Disulfide Complex, 20 Structures" . . . . . 100.00 82 98.78 98.78 6.21e-52 . . . . 4850 1 4 no DBJ BAB37911 . "glutaredoxin 3 [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 83 98.78 98.78 9.25e-52 . . . . 4850 1 5 no DBJ BAE77682 . "glutaredoxin 3 [Escherichia coli str. K-12 substr. W3110]" . . . . . 100.00 83 98.78 98.78 9.25e-52 . . . . 4850 1 6 no DBJ BAG79416 . "glutaredoxin [Escherichia coli SE11]" . . . . . 100.00 83 98.78 98.78 9.25e-52 . . . . 4850 1 7 no DBJ BAI28143 . "glutaredoxin 3 [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 83 98.78 98.78 9.25e-52 . . . . 4850 1 8 no DBJ BAI33266 . "glutaredoxin 3 [Escherichia coli O103:H2 str. 12009]" . . . . . 100.00 83 98.78 98.78 9.25e-52 . . . . 4850 1 9 no EMBL CAP78066 . "glutaredoxin-3 [Escherichia coli LF82]" . . . . . 100.00 83 98.78 98.78 9.25e-52 . . . . 4850 1 10 no EMBL CAQ33936 . "reduced glutaredoxin 3 [Escherichia coli BL21(DE3)]" . . . . . 100.00 83 98.78 98.78 9.25e-52 . . . . 4850 1 11 no EMBL CAR00580 . "glutaredoxin 3 [Escherichia coli IAI1]" . . . . . 100.00 83 98.78 98.78 9.25e-52 . . . . 4850 1 12 no EMBL CAR05236 . "glutaredoxin 3 [Escherichia coli S88]" . . . . . 100.00 83 98.78 98.78 9.25e-52 . . . . 4850 1 13 no EMBL CAR10284 . "glutaredoxin 3 [Escherichia coli ED1a]" . . . . . 100.00 83 98.78 98.78 9.25e-52 . . . . 4850 1 14 no GB AAB18587 . "unnamed protein product [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 83 98.78 98.78 9.25e-52 . . . . 4850 1 15 no GB AAC76634 . "glutaredoxin 3 [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 83 98.78 98.78 9.25e-52 . . . . 4850 1 16 no GB AAG58757 . "glutaredoxin 3 [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 83 98.78 98.78 9.25e-52 . . . . 4850 1 17 no GB AAN45096 . "glutaredoxin 3 [Shigella flexneri 2a str. 301]" . . . . . 100.00 83 97.56 97.56 1.89e-50 . . . . 4850 1 18 no GB AAN82869 . "Glutaredoxin 3 [Escherichia coli CFT073]" . . . . . 100.00 83 98.78 98.78 9.25e-52 . . . . 4850 1 19 no REF NP_290193 . "glutaredoxin 3 [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 83 98.78 98.78 9.25e-52 . . . . 4850 1 20 no REF NP_312515 . "glutaredoxin 3 [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 83 98.78 98.78 9.25e-52 . . . . 4850 1 21 no REF NP_418067 . "glutaredoxin 3 [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 83 98.78 98.78 9.25e-52 . . . . 4850 1 22 no REF NP_709389 . "glutaredoxin [Shigella flexneri 2a str. 301]" . . . . . 100.00 83 97.56 97.56 1.89e-50 . . . . 4850 1 23 no REF NP_756295 . "glutaredoxin 3 [Escherichia coli CFT073]" . . . . . 100.00 83 98.78 98.78 9.25e-52 . . . . 4850 1 24 no SP P0AC62 . "RecName: Full=Glutaredoxin-3; Short=Grx3 [Escherichia coli K-12]" . . . . . 100.00 83 98.78 98.78 9.25e-52 . . . . 4850 1 25 no SP P0AC63 . "RecName: Full=Glutaredoxin-3; Short=Grx3 [Escherichia coli CFT073]" . . . . . 100.00 83 98.78 98.78 9.25e-52 . . . . 4850 1 26 no SP P0AC64 . "RecName: Full=Glutaredoxin-3; Short=Grx3 [Escherichia coli O157:H7]" . . . . . 100.00 83 98.78 98.78 9.25e-52 . . . . 4850 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'GLUTAREDOXIN 3' common 4850 1 C65Y variant 4850 1 Grx3 abbreviation 4850 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 . ALA . 4850 1 2 . ASN . 4850 1 3 . VAL . 4850 1 4 . GLU . 4850 1 5 . ILE . 4850 1 6 . TYR . 4850 1 7 . THR . 4850 1 8 . LYS . 4850 1 9 . GLU . 4850 1 10 . THR . 4850 1 11 . CYS . 4850 1 12 . PRO . 4850 1 13 . TYR . 4850 1 14 . CYS . 4850 1 15 . HIS . 4850 1 16 . ARG . 4850 1 17 . ALA . 4850 1 18 . LYS . 4850 1 19 . ALA . 4850 1 20 . LEU . 4850 1 21 . LEU . 4850 1 22 . SER . 4850 1 23 . SER . 4850 1 24 . LYS . 4850 1 25 . GLY . 4850 1 26 . VAL . 4850 1 27 . SER . 4850 1 28 . PHE . 4850 1 29 . GLN . 4850 1 30 . GLU . 4850 1 31 . LEU . 4850 1 32 . PRO . 4850 1 33 . ILE . 4850 1 34 . ASP . 4850 1 35 . GLY . 4850 1 36 . ASN . 4850 1 37 . ALA . 4850 1 38 . ALA . 4850 1 39 . LYS . 4850 1 40 . ARG . 4850 1 41 . GLU . 4850 1 42 . GLU . 4850 1 43 . MET . 4850 1 44 . ILE . 4850 1 45 . LYS . 4850 1 46 . ARG . 4850 1 47 . SER . 4850 1 48 . GLY . 4850 1 49 . ARG . 4850 1 50 . THR . 4850 1 51 . THR . 4850 1 52 . VAL . 4850 1 53 . PRO . 4850 1 54 . GLN . 4850 1 55 . ILE . 4850 1 56 . PHE . 4850 1 57 . ILE . 4850 1 58 . ASP . 4850 1 59 . ALA . 4850 1 60 . GLN . 4850 1 61 . HIS . 4850 1 62 . ILE . 4850 1 63 . GLY . 4850 1 64 . GLY . 4850 1 65 . TYR . 4850 1 66 . ASP . 4850 1 67 . ASP . 4850 1 68 . LEU . 4850 1 69 . TYR . 4850 1 70 . ALA . 4850 1 71 . LEU . 4850 1 72 . ASP . 4850 1 73 . ALA . 4850 1 74 . ARG . 4850 1 75 . GLY . 4850 1 76 . GLY . 4850 1 77 . LEU . 4850 1 78 . ASP . 4850 1 79 . PRO . 4850 1 80 . LEU . 4850 1 81 . LEU . 4850 1 82 . LYS . 4850 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 4850 1 . ASN 2 2 4850 1 . VAL 3 3 4850 1 . GLU 4 4 4850 1 . ILE 5 5 4850 1 . TYR 6 6 4850 1 . THR 7 7 4850 1 . LYS 8 8 4850 1 . GLU 9 9 4850 1 . THR 10 10 4850 1 . CYS 11 11 4850 1 . PRO 12 12 4850 1 . TYR 13 13 4850 1 . CYS 14 14 4850 1 . HIS 15 15 4850 1 . ARG 16 16 4850 1 . ALA 17 17 4850 1 . LYS 18 18 4850 1 . ALA 19 19 4850 1 . LEU 20 20 4850 1 . LEU 21 21 4850 1 . SER 22 22 4850 1 . SER 23 23 4850 1 . LYS 24 24 4850 1 . GLY 25 25 4850 1 . VAL 26 26 4850 1 . SER 27 27 4850 1 . PHE 28 28 4850 1 . GLN 29 29 4850 1 . GLU 30 30 4850 1 . LEU 31 31 4850 1 . PRO 32 32 4850 1 . ILE 33 33 4850 1 . ASP 34 34 4850 1 . GLY 35 35 4850 1 . ASN 36 36 4850 1 . ALA 37 37 4850 1 . ALA 38 38 4850 1 . LYS 39 39 4850 1 . ARG 40 40 4850 1 . GLU 41 41 4850 1 . GLU 42 42 4850 1 . MET 43 43 4850 1 . ILE 44 44 4850 1 . LYS 45 45 4850 1 . ARG 46 46 4850 1 . SER 47 47 4850 1 . GLY 48 48 4850 1 . ARG 49 49 4850 1 . THR 50 50 4850 1 . THR 51 51 4850 1 . VAL 52 52 4850 1 . PRO 53 53 4850 1 . GLN 54 54 4850 1 . ILE 55 55 4850 1 . PHE 56 56 4850 1 . ILE 57 57 4850 1 . ASP 58 58 4850 1 . ALA 59 59 4850 1 . GLN 60 60 4850 1 . HIS 61 61 4850 1 . ILE 62 62 4850 1 . GLY 63 63 4850 1 . GLY 64 64 4850 1 . TYR 65 65 4850 1 . ASP 66 66 4850 1 . ASP 67 67 4850 1 . LEU 68 68 4850 1 . TYR 69 69 4850 1 . ALA 70 70 4850 1 . LEU 71 71 4850 1 . ASP 72 72 4850 1 . ALA 73 73 4850 1 . ARG 74 74 4850 1 . GLY 75 75 4850 1 . GLY 76 76 4850 1 . LEU 77 77 4850 1 . ASP 78 78 4850 1 . PRO 79 79 4850 1 . LEU 80 80 4850 1 . LEU 81 81 4850 1 . LYS 82 82 4850 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 4850 _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 $Grx3 . 562 . . 'Escherichia coli' . . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 4850 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 4850 _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 $Grx3 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli 'HMS-174 DE3' . . . . . . . . . . . . . . . PET-3 . . . . . . 4850 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4850 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'GLUTAREDOXIN 3' . . . 1 $Grx3 . . . . . mM . . . . 4850 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4850 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'GLUTAREDOXIN 3' [U-15N] . . 1 $Grx3 . . . . . mM . . . . 4850 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4850 _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 5.5 0.05 n/a 4850 1 temperature 301 0.2 K 4850 1 stop_ save_ ############################ # Computer software used # ############################ save_PROSA _Software.Sf_category software _Software.Sf_framecode PROSA _Software.Entry_ID 4850 _Software.ID 1 _Software.Name PROSA _Software.Version 3.6 _Software.Details 'Guntert, Billeter, Ohlenschlager, Brown, & Wuthrich' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 4850 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 4850 _Software.ID 2 _Software.Name XEASY _Software.Version 1.4 _Software.Details 'Bartels, Xia, Billeter, Guntert, & Wuthrich' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 4850 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 4850 _Software.ID 3 _Software.Name DYANA _Software.Version 1.5 _Software.Details 'Guntert, Mumenthaler, & Wuthrich' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 4850 3 stop_ save_ save_OPAL _Software.Sf_category software _Software.Sf_framecode OPAL _Software.Entry_ID 4850 _Software.ID 4 _Software.Name OPAL _Software.Version 2.6 _Software.Details 'Luginbuhl, Guntert, Billeter, & Wuthrich' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 4850 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4850 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4850 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DMX . 600 . . . 4850 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 4850 _Experiment_list.ID 1 _Experiment_list.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4850 _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 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 4850 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4850 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4850 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 4850 1 . . 2 $sample_2 . 4850 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 4.47 . . 1 . . . . . . . . 4850 1 2 . 1 1 1 1 ALA HB1 H 1 1.52 . . 1 . . . . . . . . 4850 1 3 . 1 1 1 1 ALA HB2 H 1 1.52 . . 1 . . . . . . . . 4850 1 4 . 1 1 1 1 ALA HB3 H 1 1.52 . . 1 . . . . . . . . 4850 1 5 . 1 1 2 2 ASN N N 15 121.0 . . 1 . . . . . . . . 4850 1 6 . 1 1 2 2 ASN H H 1 9.38 . . 1 . . . . . . . . 4850 1 7 . 1 1 2 2 ASN HA H 1 5.02 . . 1 . . . . . . . . 4850 1 8 . 1 1 2 2 ASN HB2 H 1 3.01 . . 1 . . . . . . . . 4850 1 9 . 1 1 2 2 ASN HB3 H 1 2.86 . . 1 . . . . . . . . 4850 1 10 . 1 1 2 2 ASN ND2 N 15 111.9 . . 1 . . . . . . . . 4850 1 11 . 1 1 2 2 ASN HD21 H 1 7.66 . . 1 . . . . . . . . 4850 1 12 . 1 1 2 2 ASN HD22 H 1 6.86 . . 1 . . . . . . . . 4850 1 13 . 1 1 3 3 VAL N N 15 129.1 . . 1 . . . . . . . . 4850 1 14 . 1 1 3 3 VAL H H 1 9.26 . . 1 . . . . . . . . 4850 1 15 . 1 1 3 3 VAL HA H 1 5.04 . . 1 . . . . . . . . 4850 1 16 . 1 1 3 3 VAL HB H 1 2.31 . . 1 . . . . . . . . 4850 1 17 . 1 1 3 3 VAL HG11 H 1 0.92 . . 1 . . . . . . . . 4850 1 18 . 1 1 3 3 VAL HG12 H 1 0.92 . . 1 . . . . . . . . 4850 1 19 . 1 1 3 3 VAL HG13 H 1 0.92 . . 1 . . . . . . . . 4850 1 20 . 1 1 3 3 VAL HG21 H 1 0.97 . . 1 . . . . . . . . 4850 1 21 . 1 1 3 3 VAL HG22 H 1 0.97 . . 1 . . . . . . . . 4850 1 22 . 1 1 3 3 VAL HG23 H 1 0.97 . . 1 . . . . . . . . 4850 1 23 . 1 1 4 4 GLU N N 15 127.0 . . 1 . . . . . . . . 4850 1 24 . 1 1 4 4 GLU H H 1 9.30 . . 1 . . . . . . . . 4850 1 25 . 1 1 4 4 GLU HA H 1 5.34 . . 1 . . . . . . . . 4850 1 26 . 1 1 4 4 GLU HB2 H 1 2.07 . . 2 . . . . . . . . 4850 1 27 . 1 1 4 4 GLU HB3 H 1 1.95 . . 2 . . . . . . . . 4850 1 28 . 1 1 4 4 GLU HG2 H 1 1.96 . . 1 . . . . . . . . 4850 1 29 . 1 1 4 4 GLU HG3 H 1 1.96 . . 1 . . . . . . . . 4850 1 30 . 1 1 5 5 ILE N N 15 118.3 . . 1 . . . . . . . . 4850 1 31 . 1 1 5 5 ILE H H 1 8.74 . . 1 . . . . . . . . 4850 1 32 . 1 1 5 5 ILE HA H 1 5.47 . . 1 . . . . . . . . 4850 1 33 . 1 1 5 5 ILE HB H 1 1.48 . . 1 . . . . . . . . 4850 1 34 . 1 1 5 5 ILE HG21 H 1 0.72 . . 1 . . . . . . . . 4850 1 35 . 1 1 5 5 ILE HG22 H 1 0.72 . . 1 . . . . . . . . 4850 1 36 . 1 1 5 5 ILE HG23 H 1 0.72 . . 1 . . . . . . . . 4850 1 37 . 1 1 5 5 ILE HG12 H 1 1.48 . . 2 . . . . . . . . 4850 1 38 . 1 1 5 5 ILE HG13 H 1 0.91 . . 2 . . . . . . . . 4850 1 39 . 1 1 5 5 ILE HD11 H 1 0.42 . . 1 . . . . . . . . 4850 1 40 . 1 1 5 5 ILE HD12 H 1 0.42 . . 1 . . . . . . . . 4850 1 41 . 1 1 5 5 ILE HD13 H 1 0.42 . . 1 . . . . . . . . 4850 1 42 . 1 1 6 6 TYR N N 15 129.0 . . 1 . . . . . . . . 4850 1 43 . 1 1 6 6 TYR H H 1 9.21 . . 1 . . . . . . . . 4850 1 44 . 1 1 6 6 TYR HA H 1 5.51 . . 1 . . . . . . . . 4850 1 45 . 1 1 6 6 TYR HB2 H 1 3.01 . . 1 . . . . . . . . 4850 1 46 . 1 1 6 6 TYR HB3 H 1 3.18 . . 1 . . . . . . . . 4850 1 47 . 1 1 6 6 TYR HD1 H 1 7.26 . . 1 . . . . . . . . 4850 1 48 . 1 1 6 6 TYR HD2 H 1 7.26 . . 1 . . . . . . . . 4850 1 49 . 1 1 6 6 TYR HE1 H 1 6.56 . . 1 . . . . . . . . 4850 1 50 . 1 1 6 6 TYR HE2 H 1 6.56 . . 1 . . . . . . . . 4850 1 51 . 1 1 7 7 THR N N 15 109.4 . . 1 . . . . . . . . 4850 1 52 . 1 1 7 7 THR H H 1 8.08 . . 1 . . . . . . . . 4850 1 53 . 1 1 7 7 THR HA H 1 4.84 . . 1 . . . . . . . . 4850 1 54 . 1 1 7 7 THR HB H 1 4.33 . . 1 . . . . . . . . 4850 1 55 . 1 1 7 7 THR HG21 H 1 1.05 . . 1 . . . . . . . . 4850 1 56 . 1 1 7 7 THR HG22 H 1 1.05 . . 1 . . . . . . . . 4850 1 57 . 1 1 7 7 THR HG23 H 1 1.05 . . 1 . . . . . . . . 4850 1 58 . 1 1 8 8 LYS N N 15 114.6 . . 1 . . . . . . . . 4850 1 59 . 1 1 8 8 LYS H H 1 7.22 . . 1 . . . . . . . . 4850 1 60 . 1 1 8 8 LYS HA H 1 5.04 . . 1 . . . . . . . . 4850 1 61 . 1 1 8 8 LYS HB2 H 1 2.09 . . 1 . . . . . . . . 4850 1 62 . 1 1 8 8 LYS HB3 H 1 1.71 . . 1 . . . . . . . . 4850 1 63 . 1 1 8 8 LYS HG2 H 1 1.57 . . 2 . . . . . . . . 4850 1 64 . 1 1 8 8 LYS HG3 H 1 1.46 . . 2 . . . . . . . . 4850 1 65 . 1 1 8 8 LYS HD2 H 1 1.07 . . 1 . . . . . . . . 4850 1 66 . 1 1 8 8 LYS HD3 H 1 1.07 . . 1 . . . . . . . . 4850 1 67 . 1 1 8 8 LYS HE2 H 1 3.11 . . 1 . . . . . . . . 4850 1 68 . 1 1 8 8 LYS HE3 H 1 3.11 . . 1 . . . . . . . . 4850 1 69 . 1 1 9 9 GLU N N 15 121.7 . . 1 . . . . . . . . 4850 1 70 . 1 1 9 9 GLU H H 1 9.96 . . 1 . . . . . . . . 4850 1 71 . 1 1 9 9 GLU HA H 1 4.17 . . 1 . . . . . . . . 4850 1 72 . 1 1 9 9 GLU HB2 H 1 2.11 . . 1 . . . . . . . . 4850 1 73 . 1 1 9 9 GLU HB3 H 1 2.11 . . 1 . . . . . . . . 4850 1 74 . 1 1 9 9 GLU HG2 H 1 2.43 . . 2 . . . . . . . . 4850 1 75 . 1 1 9 9 GLU HG3 H 1 2.35 . . 2 . . . . . . . . 4850 1 76 . 1 1 10 10 THR N N 15 114.1 . . 1 . . . . . . . . 4850 1 77 . 1 1 10 10 THR H H 1 8.52 . . 1 . . . . . . . . 4850 1 78 . 1 1 10 10 THR HA H 1 4.30 . . 1 . . . . . . . . 4850 1 79 . 1 1 10 10 THR HB H 1 4.78 . . 1 . . . . . . . . 4850 1 80 . 1 1 10 10 THR HG21 H 1 1.28 . . 1 . . . . . . . . 4850 1 81 . 1 1 10 10 THR HG22 H 1 1.28 . . 1 . . . . . . . . 4850 1 82 . 1 1 10 10 THR HG23 H 1 1.28 . . 1 . . . . . . . . 4850 1 83 . 1 1 11 11 CYS HA H 1 4.83 . . 1 . . . . . . . . 4850 1 84 . 1 1 11 11 CYS HB2 H 1 3.61 . . 1 . . . . . . . . 4850 1 85 . 1 1 11 11 CYS HB3 H 1 3.28 . . 1 . . . . . . . . 4850 1 86 . 1 1 12 12 PRO HA H 1 4.45 . . 1 . . . . . . . . 4850 1 87 . 1 1 12 12 PRO HB2 H 1 1.68 . . 1 . . . . . . . . 4850 1 88 . 1 1 12 12 PRO HB3 H 1 2.35 . . 1 . . . . . . . . 4850 1 89 . 1 1 12 12 PRO HG2 H 1 2.03 . . 2 . . . . . . . . 4850 1 90 . 1 1 12 12 PRO HG3 H 1 2.02 . . 2 . . . . . . . . 4850 1 91 . 1 1 12 12 PRO HD2 H 1 3.96 . . 2 . . . . . . . . 4850 1 92 . 1 1 12 12 PRO HD3 H 1 3.66 . . 2 . . . . . . . . 4850 1 93 . 1 1 13 13 TYR H H 1 9.41 . . 1 . . . . . . . . 4850 1 94 . 1 1 13 13 TYR HA H 1 4.12 . . 1 . . . . . . . . 4850 1 95 . 1 1 13 13 TYR HB2 H 1 3.18 . . 1 . . . . . . . . 4850 1 96 . 1 1 13 13 TYR HB3 H 1 3.02 . . 1 . . . . . . . . 4850 1 97 . 1 1 13 13 TYR HD1 H 1 7.02 . . 1 . . . . . . . . 4850 1 98 . 1 1 13 13 TYR HD2 H 1 7.02 . . 1 . . . . . . . . 4850 1 99 . 1 1 13 13 TYR HE1 H 1 6.92 . . 1 . . . . . . . . 4850 1 100 . 1 1 13 13 TYR HE2 H 1 6.92 . . 1 . . . . . . . . 4850 1 101 . 1 1 14 14 CYS N N 15 118.8 . . 1 . . . . . . . . 4850 1 102 . 1 1 14 14 CYS H H 1 8.81 . . 1 . . . . . . . . 4850 1 103 . 1 1 14 14 CYS HA H 1 4.30 . . 1 . . . . . . . . 4850 1 104 . 1 1 14 14 CYS HB2 H 1 2.72 . . 1 . . . . . . . . 4850 1 105 . 1 1 14 14 CYS HB3 H 1 2.72 . . 1 . . . . . . . . 4850 1 106 . 1 1 15 15 HIS H H 1 7.82 . . 1 . . . . . . . . 4850 1 107 . 1 1 15 15 HIS HA H 1 4.28 . . 1 . . . . . . . . 4850 1 108 . 1 1 15 15 HIS HB2 H 1 3.32 . . 2 . . . . . . . . 4850 1 109 . 1 1 15 15 HIS HB3 H 1 3.28 . . 2 . . . . . . . . 4850 1 110 . 1 1 15 15 HIS HD2 H 1 7.19 . . 1 . . . . . . . . 4850 1 111 . 1 1 15 15 HIS HE1 H 1 7.92 . . 1 . . . . . . . . 4850 1 112 . 1 1 16 16 ARG N N 15 118.1 . . 1 . . . . . . . . 4850 1 113 . 1 1 16 16 ARG H H 1 8.01 . . 1 . . . . . . . . 4850 1 114 . 1 1 16 16 ARG HA H 1 4.02 . . 1 . . . . . . . . 4850 1 115 . 1 1 16 16 ARG HB2 H 1 1.21 . . 1 . . . . . . . . 4850 1 116 . 1 1 16 16 ARG HB3 H 1 1.44 . . 1 . . . . . . . . 4850 1 117 . 1 1 16 16 ARG HG2 H 1 1.68 . . 2 . . . . . . . . 4850 1 118 . 1 1 16 16 ARG HG3 H 1 1.57 . . 2 . . . . . . . . 4850 1 119 . 1 1 16 16 ARG HD2 H 1 2.76 . . 1 . . . . . . . . 4850 1 120 . 1 1 16 16 ARG HD3 H 1 2.76 . . 1 . . . . . . . . 4850 1 121 . 1 1 17 17 ALA N N 15 121.3 . . 1 . . . . . . . . 4850 1 122 . 1 1 17 17 ALA H H 1 8.06 . . 1 . . . . . . . . 4850 1 123 . 1 1 17 17 ALA HA H 1 4.15 . . 1 . . . . . . . . 4850 1 124 . 1 1 17 17 ALA HB1 H 1 1.52 . . 1 . . . . . . . . 4850 1 125 . 1 1 17 17 ALA HB2 H 1 1.52 . . 1 . . . . . . . . 4850 1 126 . 1 1 17 17 ALA HB3 H 1 1.52 . . 1 . . . . . . . . 4850 1 127 . 1 1 18 18 LYS N N 15 116.4 . . 1 . . . . . . . . 4850 1 128 . 1 1 18 18 LYS H H 1 7.81 . . 1 . . . . . . . . 4850 1 129 . 1 1 18 18 LYS HA H 1 3.30 . . 1 . . . . . . . . 4850 1 130 . 1 1 18 18 LYS HB2 H 1 1.91 . . 2 . . . . . . . . 4850 1 131 . 1 1 18 18 LYS HB3 H 1 1.89 . . 2 . . . . . . . . 4850 1 132 . 1 1 18 18 LYS HG2 H 1 1.53 . . 2 . . . . . . . . 4850 1 133 . 1 1 18 18 LYS HG3 H 1 0.84 . . 2 . . . . . . . . 4850 1 134 . 1 1 18 18 LYS HD2 H 1 1.70 . . 2 . . . . . . . . 4850 1 135 . 1 1 18 18 LYS HD3 H 1 1.67 . . 2 . . . . . . . . 4850 1 136 . 1 1 18 18 LYS HE2 H 1 2.98 . . 2 . . . . . . . . 4850 1 137 . 1 1 18 18 LYS HE3 H 1 2.71 . . 2 . . . . . . . . 4850 1 138 . 1 1 19 19 ALA N N 15 121.0 . . 1 . . . . . . . . 4850 1 139 . 1 1 19 19 ALA H H 1 8.25 . . 1 . . . . . . . . 4850 1 140 . 1 1 19 19 ALA HA H 1 4.20 . . 1 . . . . . . . . 4850 1 141 . 1 1 19 19 ALA HB1 H 1 1.48 . . 1 . . . . . . . . 4850 1 142 . 1 1 19 19 ALA HB2 H 1 1.48 . . 1 . . . . . . . . 4850 1 143 . 1 1 19 19 ALA HB3 H 1 1.48 . . 1 . . . . . . . . 4850 1 144 . 1 1 20 20 LEU N N 15 121.3 . . 1 . . . . . . . . 4850 1 145 . 1 1 20 20 LEU H H 1 7.88 . . 1 . . . . . . . . 4850 1 146 . 1 1 20 20 LEU HA H 1 4.26 . . 1 . . . . . . . . 4850 1 147 . 1 1 20 20 LEU HB2 H 1 2.05 . . 2 . . . . . . . . 4850 1 148 . 1 1 20 20 LEU HB3 H 1 1.99 . . 2 . . . . . . . . 4850 1 149 . 1 1 20 20 LEU HG H 1 1.63 . . 1 . . . . . . . . 4850 1 150 . 1 1 20 20 LEU HD11 H 1 1.03 . . 1 . . . . . . . . 4850 1 151 . 1 1 20 20 LEU HD12 H 1 1.03 . . 1 . . . . . . . . 4850 1 152 . 1 1 20 20 LEU HD13 H 1 1.03 . . 1 . . . . . . . . 4850 1 153 . 1 1 20 20 LEU HD21 H 1 0.76 . . 1 . . . . . . . . 4850 1 154 . 1 1 20 20 LEU HD22 H 1 0.76 . . 1 . . . . . . . . 4850 1 155 . 1 1 20 20 LEU HD23 H 1 0.76 . . 1 . . . . . . . . 4850 1 156 . 1 1 21 21 LEU N N 15 119.1 . . 1 . . . . . . . . 4850 1 157 . 1 1 21 21 LEU H H 1 7.92 . . 1 . . . . . . . . 4850 1 158 . 1 1 21 21 LEU HA H 1 3.88 . . 1 . . . . . . . . 4850 1 159 . 1 1 21 21 LEU HB2 H 1 1.93 . . 1 . . . . . . . . 4850 1 160 . 1 1 21 21 LEU HB3 H 1 1.38 . . 1 . . . . . . . . 4850 1 161 . 1 1 21 21 LEU HG H 1 1.80 . . 1 . . . . . . . . 4850 1 162 . 1 1 21 21 LEU HD11 H 1 0.44 . . 1 . . . . . . . . 4850 1 163 . 1 1 21 21 LEU HD12 H 1 0.44 . . 1 . . . . . . . . 4850 1 164 . 1 1 21 21 LEU HD13 H 1 0.44 . . 1 . . . . . . . . 4850 1 165 . 1 1 21 21 LEU HD21 H 1 0.78 . . 1 . . . . . . . . 4850 1 166 . 1 1 21 21 LEU HD22 H 1 0.78 . . 1 . . . . . . . . 4850 1 167 . 1 1 21 21 LEU HD23 H 1 0.78 . . 1 . . . . . . . . 4850 1 168 . 1 1 22 22 SER N N 15 115.6 . . 1 . . . . . . . . 4850 1 169 . 1 1 22 22 SER H H 1 9.25 . . 1 . . . . . . . . 4850 1 170 . 1 1 22 22 SER HA H 1 4.55 . . 1 . . . . . . . . 4850 1 171 . 1 1 22 22 SER HB2 H 1 4.15 . . 1 . . . . . . . . 4850 1 172 . 1 1 22 22 SER HB3 H 1 4.15 . . 1 . . . . . . . . 4850 1 173 . 1 1 23 23 SER N N 15 119.5 . . 1 . . . . . . . . 4850 1 174 . 1 1 23 23 SER H H 1 8.45 . . 1 . . . . . . . . 4850 1 175 . 1 1 23 23 SER HA H 1 4.43 . . 1 . . . . . . . . 4850 1 176 . 1 1 23 23 SER HB2 H 1 4.20 . . 2 . . . . . . . . 4850 1 177 . 1 1 23 23 SER HB3 H 1 4.17 . . 2 . . . . . . . . 4850 1 178 . 1 1 24 24 LYS N N 15 119.5 . . 1 . . . . . . . . 4850 1 179 . 1 1 24 24 LYS H H 1 7.47 . . 1 . . . . . . . . 4850 1 180 . 1 1 24 24 LYS HA H 1 4.48 . . 1 . . . . . . . . 4850 1 181 . 1 1 24 24 LYS HB2 H 1 2.03 . . 1 . . . . . . . . 4850 1 182 . 1 1 24 24 LYS HB3 H 1 2.14 . . 1 . . . . . . . . 4850 1 183 . 1 1 24 24 LYS HG2 H 1 1.38 . . 1 . . . . . . . . 4850 1 184 . 1 1 24 24 LYS HG3 H 1 1.73 . . 1 . . . . . . . . 4850 1 185 . 1 1 24 24 LYS HD2 H 1 1.62 . . 1 . . . . . . . . 4850 1 186 . 1 1 24 24 LYS HD3 H 1 1.62 . . 1 . . . . . . . . 4850 1 187 . 1 1 24 24 LYS HE2 H 1 2.74 . . 1 . . . . . . . . 4850 1 188 . 1 1 24 24 LYS HE3 H 1 2.74 . . 1 . . . . . . . . 4850 1 189 . 1 1 25 25 GLY N N 15 107.1 . . 1 . . . . . . . . 4850 1 190 . 1 1 25 25 GLY H H 1 8.15 . . 1 . . . . . . . . 4850 1 191 . 1 1 25 25 GLY HA3 H 1 4.15 . . 2 . . . . . . . . 4850 1 192 . 1 1 25 25 GLY HA2 H 1 3.91 . . 2 . . . . . . . . 4850 1 193 . 1 1 26 26 VAL N N 15 116.7 . . 1 . . . . . . . . 4850 1 194 . 1 1 26 26 VAL H H 1 7.38 . . 1 . . . . . . . . 4850 1 195 . 1 1 26 26 VAL HA H 1 4.34 . . 1 . . . . . . . . 4850 1 196 . 1 1 26 26 VAL HB H 1 2.23 . . 1 . . . . . . . . 4850 1 197 . 1 1 26 26 VAL HG11 H 1 1.03 . . 1 . . . . . . . . 4850 1 198 . 1 1 26 26 VAL HG12 H 1 1.03 . . 1 . . . . . . . . 4850 1 199 . 1 1 26 26 VAL HG13 H 1 1.03 . . 1 . . . . . . . . 4850 1 200 . 1 1 26 26 VAL HG21 H 1 1.08 . . 1 . . . . . . . . 4850 1 201 . 1 1 26 26 VAL HG22 H 1 1.08 . . 1 . . . . . . . . 4850 1 202 . 1 1 26 26 VAL HG23 H 1 1.08 . . 1 . . . . . . . . 4850 1 203 . 1 1 27 27 SER N N 15 121.1 . . 1 . . . . . . . . 4850 1 204 . 1 1 27 27 SER H H 1 8.57 . . 1 . . . . . . . . 4850 1 205 . 1 1 27 27 SER HA H 1 4.46 . . 1 . . . . . . . . 4850 1 206 . 1 1 27 27 SER HB2 H 1 3.84 . . 1 . . . . . . . . 4850 1 207 . 1 1 27 27 SER HB3 H 1 3.84 . . 1 . . . . . . . . 4850 1 208 . 1 1 28 28 PHE N N 15 117.4 . . 1 . . . . . . . . 4850 1 209 . 1 1 28 28 PHE H H 1 7.53 . . 1 . . . . . . . . 4850 1 210 . 1 1 28 28 PHE HA H 1 5.19 . . 1 . . . . . . . . 4850 1 211 . 1 1 28 28 PHE HB2 H 1 2.75 . . 1 . . . . . . . . 4850 1 212 . 1 1 28 28 PHE HB3 H 1 2.78 . . 1 . . . . . . . . 4850 1 213 . 1 1 28 28 PHE HD1 H 1 6.87 . . 1 . . . . . . . . 4850 1 214 . 1 1 28 28 PHE HD2 H 1 6.87 . . 1 . . . . . . . . 4850 1 215 . 1 1 28 28 PHE HE1 H 1 7.39 . . 1 . . . . . . . . 4850 1 216 . 1 1 28 28 PHE HE2 H 1 7.39 . . 1 . . . . . . . . 4850 1 217 . 1 1 28 28 PHE HZ H 1 7.38 . . 1 . . . . . . . . 4850 1 218 . 1 1 29 29 GLN N N 15 120.5 . . 1 . . . . . . . . 4850 1 219 . 1 1 29 29 GLN H H 1 9.13 . . 1 . . . . . . . . 4850 1 220 . 1 1 29 29 GLN HA H 1 4.66 . . 1 . . . . . . . . 4850 1 221 . 1 1 29 29 GLN HB2 H 1 2.13 . . 1 . . . . . . . . 4850 1 222 . 1 1 29 29 GLN HB3 H 1 2.06 . . 1 . . . . . . . . 4850 1 223 . 1 1 29 29 GLN HG2 H 1 2.33 . . 1 . . . . . . . . 4850 1 224 . 1 1 29 29 GLN HG3 H 1 2.33 . . 1 . . . . . . . . 4850 1 225 . 1 1 29 29 GLN NE2 N 15 111.9 . . 1 . . . . . . . . 4850 1 226 . 1 1 29 29 GLN HE21 H 1 7.49 . . 1 . . . . . . . . 4850 1 227 . 1 1 29 29 GLN HE22 H 1 6.94 . . 1 . . . . . . . . 4850 1 228 . 1 1 30 30 GLU N N 15 127.9 . . 1 . . . . . . . . 4850 1 229 . 1 1 30 30 GLU H H 1 9.09 . . 1 . . . . . . . . 4850 1 230 . 1 1 30 30 GLU HA H 1 4.96 . . 1 . . . . . . . . 4850 1 231 . 1 1 30 30 GLU HB2 H 1 1.95 . . 1 . . . . . . . . 4850 1 232 . 1 1 30 30 GLU HB3 H 1 1.95 . . 1 . . . . . . . . 4850 1 233 . 1 1 30 30 GLU HG2 H 1 2.16 . . 1 . . . . . . . . 4850 1 234 . 1 1 30 30 GLU HG3 H 1 2.16 . . 1 . . . . . . . . 4850 1 235 . 1 1 31 31 LEU N N 15 129.3 . . 1 . . . . . . . . 4850 1 236 . 1 1 31 31 LEU H H 1 9.08 . . 1 . . . . . . . . 4850 1 237 . 1 1 31 31 LEU HA H 1 4.91 . . 1 . . . . . . . . 4850 1 238 . 1 1 31 31 LEU HB2 H 1 1.20 . . 1 . . . . . . . . 4850 1 239 . 1 1 31 31 LEU HB3 H 1 0.87 . . 1 . . . . . . . . 4850 1 240 . 1 1 31 31 LEU HG H 1 1.25 . . 1 . . . . . . . . 4850 1 241 . 1 1 31 31 LEU HD11 H 1 0.29 . . 1 . . . . . . . . 4850 1 242 . 1 1 31 31 LEU HD12 H 1 0.29 . . 1 . . . . . . . . 4850 1 243 . 1 1 31 31 LEU HD13 H 1 0.29 . . 1 . . . . . . . . 4850 1 244 . 1 1 31 31 LEU HD21 H 1 0.70 . . 1 . . . . . . . . 4850 1 245 . 1 1 31 31 LEU HD22 H 1 0.70 . . 1 . . . . . . . . 4850 1 246 . 1 1 31 31 LEU HD23 H 1 0.70 . . 1 . . . . . . . . 4850 1 247 . 1 1 32 32 PRO HA H 1 4.88 . . 1 . . . . . . . . 4850 1 248 . 1 1 32 32 PRO HB2 H 1 2.11 . . 1 . . . . . . . . 4850 1 249 . 1 1 32 32 PRO HB3 H 1 2.38 . . 1 . . . . . . . . 4850 1 250 . 1 1 32 32 PRO HG2 H 1 2.20 . . 2 . . . . . . . . 4850 1 251 . 1 1 32 32 PRO HG3 H 1 1.86 . . 2 . . . . . . . . 4850 1 252 . 1 1 32 32 PRO HD2 H 1 3.82 . . 2 . . . . . . . . 4850 1 253 . 1 1 32 32 PRO HD3 H 1 3.67 . . 2 . . . . . . . . 4850 1 254 . 1 1 33 33 ILE N N 15 113.0 . . 1 . . . . . . . . 4850 1 255 . 1 1 33 33 ILE H H 1 8.91 . . 1 . . . . . . . . 4850 1 256 . 1 1 33 33 ILE HA H 1 4.79 . . 1 . . . . . . . . 4850 1 257 . 1 1 33 33 ILE HB H 1 2.19 . . 1 . . . . . . . . 4850 1 258 . 1 1 33 33 ILE HG21 H 1 1.20 . . 1 . . . . . . . . 4850 1 259 . 1 1 33 33 ILE HG22 H 1 1.20 . . 1 . . . . . . . . 4850 1 260 . 1 1 33 33 ILE HG23 H 1 1.20 . . 1 . . . . . . . . 4850 1 261 . 1 1 33 33 ILE HG12 H 1 1.38 . . 2 . . . . . . . . 4850 1 262 . 1 1 33 33 ILE HG13 H 1 1.25 . . 2 . . . . . . . . 4850 1 263 . 1 1 33 33 ILE HD11 H 1 0.89 . . 1 . . . . . . . . 4850 1 264 . 1 1 33 33 ILE HD12 H 1 0.89 . . 1 . . . . . . . . 4850 1 265 . 1 1 33 33 ILE HD13 H 1 0.89 . . 1 . . . . . . . . 4850 1 266 . 1 1 34 34 ASP N N 15 122.3 . . 1 . . . . . . . . 4850 1 267 . 1 1 34 34 ASP H H 1 8.64 . . 1 . . . . . . . . 4850 1 268 . 1 1 34 34 ASP HA H 1 4.41 . . 1 . . . . . . . . 4850 1 269 . 1 1 34 34 ASP HB2 H 1 2.66 . . 2 . . . . . . . . 4850 1 270 . 1 1 34 34 ASP HB3 H 1 2.59 . . 2 . . . . . . . . 4850 1 271 . 1 1 35 35 GLY N N 15 110.4 . . 1 . . . . . . . . 4850 1 272 . 1 1 35 35 GLY H H 1 9.05 . . 1 . . . . . . . . 4850 1 273 . 1 1 35 35 GLY HA3 H 1 4.01 . . 1 . . . . . . . . 4850 1 274 . 1 1 35 35 GLY HA2 H 1 4.01 . . 1 . . . . . . . . 4850 1 275 . 1 1 36 36 ASN N N 15 118.1 . . 1 . . . . . . . . 4850 1 276 . 1 1 36 36 ASN H H 1 7.63 . . 1 . . . . . . . . 4850 1 277 . 1 1 36 36 ASN HA H 1 5.02 . . 1 . . . . . . . . 4850 1 278 . 1 1 36 36 ASN HB2 H 1 3.04 . . 2 . . . . . . . . 4850 1 279 . 1 1 36 36 ASN HB3 H 1 2.50 . . 2 . . . . . . . . 4850 1 280 . 1 1 36 36 ASN ND2 N 15 112.4 . . 1 . . . . . . . . 4850 1 281 . 1 1 36 36 ASN HD21 H 1 7.94 . . 1 . . . . . . . . 4850 1 282 . 1 1 36 36 ASN HD22 H 1 7.08 . . 1 . . . . . . . . 4850 1 283 . 1 1 37 37 ALA N N 15 127.2 . . 1 . . . . . . . . 4850 1 284 . 1 1 37 37 ALA H H 1 8.85 . . 1 . . . . . . . . 4850 1 285 . 1 1 37 37 ALA HA H 1 4.15 . . 1 . . . . . . . . 4850 1 286 . 1 1 37 37 ALA HB1 H 1 1.55 . . 1 . . . . . . . . 4850 1 287 . 1 1 37 37 ALA HB2 H 1 1.55 . . 1 . . . . . . . . 4850 1 288 . 1 1 37 37 ALA HB3 H 1 1.55 . . 1 . . . . . . . . 4850 1 289 . 1 1 38 38 ALA N N 15 119.8 . . 1 . . . . . . . . 4850 1 290 . 1 1 38 38 ALA H H 1 8.44 . . 1 . . . . . . . . 4850 1 291 . 1 1 38 38 ALA HA H 1 4.26 . . 1 . . . . . . . . 4850 1 292 . 1 1 38 38 ALA HB1 H 1 1.56 . . 1 . . . . . . . . 4850 1 293 . 1 1 38 38 ALA HB2 H 1 1.56 . . 1 . . . . . . . . 4850 1 294 . 1 1 38 38 ALA HB3 H 1 1.56 . . 1 . . . . . . . . 4850 1 295 . 1 1 39 39 LYS N N 15 120.1 . . 1 . . . . . . . . 4850 1 296 . 1 1 39 39 LYS H H 1 7.85 . . 1 . . . . . . . . 4850 1 297 . 1 1 39 39 LYS HA H 1 4.25 . . 1 . . . . . . . . 4850 1 298 . 1 1 39 39 LYS HB2 H 1 1.92 . . 1 . . . . . . . . 4850 1 299 . 1 1 39 39 LYS HB3 H 1 1.92 . . 1 . . . . . . . . 4850 1 300 . 1 1 39 39 LYS HG2 H 1 1.73 . . 2 . . . . . . . . 4850 1 301 . 1 1 39 39 LYS HG3 H 1 1.59 . . 2 . . . . . . . . 4850 1 302 . 1 1 39 39 LYS HD2 H 1 1.75 . . 1 . . . . . . . . 4850 1 303 . 1 1 39 39 LYS HD3 H 1 1.75 . . 1 . . . . . . . . 4850 1 304 . 1 1 39 39 LYS HE2 H 1 3.04 . . 1 . . . . . . . . 4850 1 305 . 1 1 39 39 LYS HE3 H 1 3.04 . . 1 . . . . . . . . 4850 1 306 . 1 1 40 40 ARG N N 15 119.7 . . 1 . . . . . . . . 4850 1 307 . 1 1 40 40 ARG H H 1 8.06 . . 1 . . . . . . . . 4850 1 308 . 1 1 40 40 ARG HA H 1 3.92 . . 1 . . . . . . . . 4850 1 309 . 1 1 40 40 ARG HB2 H 1 2.03 . . 1 . . . . . . . . 4850 1 310 . 1 1 40 40 ARG HB3 H 1 2.13 . . 1 . . . . . . . . 4850 1 311 . 1 1 40 40 ARG HG2 H 1 1.55 . . 1 . . . . . . . . 4850 1 312 . 1 1 40 40 ARG HG3 H 1 1.55 . . 1 . . . . . . . . 4850 1 313 . 1 1 40 40 ARG HD2 H 1 3.30 . . 1 . . . . . . . . 4850 1 314 . 1 1 40 40 ARG HD3 H 1 3.30 . . 1 . . . . . . . . 4850 1 315 . 1 1 41 41 GLU N N 15 117.4 . . 1 . . . . . . . . 4850 1 316 . 1 1 41 41 GLU H H 1 8.34 . . 1 . . . . . . . . 4850 1 317 . 1 1 41 41 GLU HA H 1 3.96 . . 1 . . . . . . . . 4850 1 318 . 1 1 41 41 GLU HB2 H 1 2.15 . . 1 . . . . . . . . 4850 1 319 . 1 1 41 41 GLU HB3 H 1 2.15 . . 1 . . . . . . . . 4850 1 320 . 1 1 41 41 GLU HG2 H 1 2.43 . . 2 . . . . . . . . 4850 1 321 . 1 1 41 41 GLU HG3 H 1 2.34 . . 2 . . . . . . . . 4850 1 322 . 1 1 42 42 GLU N N 15 120.8 . . 1 . . . . . . . . 4850 1 323 . 1 1 42 42 GLU H H 1 8.00 . . 1 . . . . . . . . 4850 1 324 . 1 1 42 42 GLU HA H 1 3.99 . . 1 . . . . . . . . 4850 1 325 . 1 1 42 42 GLU HB2 H 1 2.31 . . 1 . . . . . . . . 4850 1 326 . 1 1 42 42 GLU HB3 H 1 2.40 . . 1 . . . . . . . . 4850 1 327 . 1 1 42 42 GLU HG2 H 1 2.28 . . 2 . . . . . . . . 4850 1 328 . 1 1 42 42 GLU HG3 H 1 2.03 . . 2 . . . . . . . . 4850 1 329 . 1 1 43 43 MET N N 15 119.4 . . 1 . . . . . . . . 4850 1 330 . 1 1 43 43 MET H H 1 8.07 . . 1 . . . . . . . . 4850 1 331 . 1 1 43 43 MET HA H 1 2.93 . . 1 . . . . . . . . 4850 1 332 . 1 1 43 43 MET HB2 H 1 1.40 . . 1 . . . . . . . . 4850 1 333 . 1 1 43 43 MET HB3 H 1 2.25 . . 1 . . . . . . . . 4850 1 334 . 1 1 43 43 MET HG2 H 1 1.68 . . 2 . . . . . . . . 4850 1 335 . 1 1 43 43 MET HG3 H 1 1.51 . . 2 . . . . . . . . 4850 1 336 . 1 1 43 43 MET HE1 H 1 1.74 . . 1 . . . . . . . . 4850 1 337 . 1 1 43 43 MET HE2 H 1 1.74 . . 1 . . . . . . . . 4850 1 338 . 1 1 43 43 MET HE3 H 1 1.74 . . 1 . . . . . . . . 4850 1 339 . 1 1 44 44 ILE N N 15 123.8 . . 1 . . . . . . . . 4850 1 340 . 1 1 44 44 ILE H H 1 8.38 . . 1 . . . . . . . . 4850 1 341 . 1 1 44 44 ILE HA H 1 3.95 . . 1 . . . . . . . . 4850 1 342 . 1 1 44 44 ILE HB H 1 1.78 . . 1 . . . . . . . . 4850 1 343 . 1 1 44 44 ILE HG21 H 1 0.75 . . 1 . . . . . . . . 4850 1 344 . 1 1 44 44 ILE HG22 H 1 0.75 . . 1 . . . . . . . . 4850 1 345 . 1 1 44 44 ILE HG23 H 1 0.75 . . 1 . . . . . . . . 4850 1 346 . 1 1 44 44 ILE HG12 H 1 1.53 . . 2 . . . . . . . . 4850 1 347 . 1 1 44 44 ILE HG13 H 1 1.02 . . 2 . . . . . . . . 4850 1 348 . 1 1 44 44 ILE HD11 H 1 0.80 . . 1 . . . . . . . . 4850 1 349 . 1 1 44 44 ILE HD12 H 1 0.80 . . 1 . . . . . . . . 4850 1 350 . 1 1 44 44 ILE HD13 H 1 0.80 . . 1 . . . . . . . . 4850 1 351 . 1 1 45 45 LYS N N 15 122.1 . . 1 . . . . . . . . 4850 1 352 . 1 1 45 45 LYS H H 1 8.50 . . 1 . . . . . . . . 4850 1 353 . 1 1 45 45 LYS HA H 1 3.99 . . 1 . . . . . . . . 4850 1 354 . 1 1 45 45 LYS HB2 H 1 1.95 . . 1 . . . . . . . . 4850 1 355 . 1 1 45 45 LYS HB3 H 1 1.95 . . 1 . . . . . . . . 4850 1 356 . 1 1 45 45 LYS HG2 H 1 1.56 . . 2 . . . . . . . . 4850 1 357 . 1 1 45 45 LYS HG3 H 1 1.43 . . 2 . . . . . . . . 4850 1 358 . 1 1 45 45 LYS HD2 H 1 1.71 . . 1 . . . . . . . . 4850 1 359 . 1 1 45 45 LYS HD3 H 1 1.71 . . 1 . . . . . . . . 4850 1 360 . 1 1 45 45 LYS HE2 H 1 2.99 . . 1 . . . . . . . . 4850 1 361 . 1 1 45 45 LYS HE3 H 1 2.99 . . 1 . . . . . . . . 4850 1 362 . 1 1 46 46 ARG N N 15 114.7 . . 1 . . . . . . . . 4850 1 363 . 1 1 46 46 ARG H H 1 8.30 . . 1 . . . . . . . . 4850 1 364 . 1 1 46 46 ARG HA H 1 4.14 . . 1 . . . . . . . . 4850 1 365 . 1 1 46 46 ARG HB2 H 1 1.98 . . 2 . . . . . . . . 4850 1 366 . 1 1 46 46 ARG HB3 H 1 1.49 . . 2 . . . . . . . . 4850 1 367 . 1 1 46 46 ARG HG2 H 1 2.01 . . 2 . . . . . . . . 4850 1 368 . 1 1 46 46 ARG HG3 H 1 1.46 . . 2 . . . . . . . . 4850 1 369 . 1 1 46 46 ARG HD2 H 1 3.03 . . 2 . . . . . . . . 4850 1 370 . 1 1 46 46 ARG HD3 H 1 2.60 . . 2 . . . . . . . . 4850 1 371 . 1 1 46 46 ARG NE N 15 82.4 . . 1 . . . . . . . . 4850 1 372 . 1 1 46 46 ARG HE H 1 6.28 . . 1 . . . . . . . . 4850 1 373 . 1 1 47 47 SER N N 15 110.3 . . 1 . . . . . . . . 4850 1 374 . 1 1 47 47 SER H H 1 8.38 . . 1 . . . . . . . . 4850 1 375 . 1 1 47 47 SER HA H 1 3.76 . . 1 . . . . . . . . 4850 1 376 . 1 1 47 47 SER HB2 H 1 3.41 . . 1 . . . . . . . . 4850 1 377 . 1 1 47 47 SER HB3 H 1 3.48 . . 1 . . . . . . . . 4850 1 378 . 1 1 47 47 SER HG H 1 4.72 . . 1 . . . . . . . . 4850 1 379 . 1 1 48 48 GLY N N 15 112.4 . . 1 . . . . . . . . 4850 1 380 . 1 1 48 48 GLY H H 1 8.64 . . 1 . . . . . . . . 4850 1 381 . 1 1 48 48 GLY HA3 H 1 3.89 . . 1 . . . . . . . . 4850 1 382 . 1 1 48 48 GLY HA2 H 1 4.17 . . 1 . . . . . . . . 4850 1 383 . 1 1 49 49 ARG N N 15 119.7 . . 1 . . . . . . . . 4850 1 384 . 1 1 49 49 ARG H H 1 8.43 . . 1 . . . . . . . . 4850 1 385 . 1 1 49 49 ARG HA H 1 4.83 . . 1 . . . . . . . . 4850 1 386 . 1 1 49 49 ARG HB2 H 1 1.59 . . 1 . . . . . . . . 4850 1 387 . 1 1 49 49 ARG HB3 H 1 1.99 . . 1 . . . . . . . . 4850 1 388 . 1 1 49 49 ARG HG2 H 1 1.68 . . 1 . . . . . . . . 4850 1 389 . 1 1 49 49 ARG HG3 H 1 1.75 . . 1 . . . . . . . . 4850 1 390 . 1 1 49 49 ARG HD2 H 1 3.35 . . 2 . . . . . . . . 4850 1 391 . 1 1 49 49 ARG HD3 H 1 3.26 . . 2 . . . . . . . . 4850 1 392 . 1 1 50 50 THR N N 15 101.7 . . 1 . . . . . . . . 4850 1 393 . 1 1 50 50 THR H H 1 8.15 . . 1 . . . . . . . . 4850 1 394 . 1 1 50 50 THR HA H 1 4.30 . . 1 . . . . . . . . 4850 1 395 . 1 1 50 50 THR HB H 1 4.42 . . 1 . . . . . . . . 4850 1 396 . 1 1 50 50 THR HG21 H 1 1.12 . . 1 . . . . . . . . 4850 1 397 . 1 1 50 50 THR HG22 H 1 1.12 . . 1 . . . . . . . . 4850 1 398 . 1 1 50 50 THR HG23 H 1 1.12 . . 1 . . . . . . . . 4850 1 399 . 1 1 51 51 THR N N 15 111.3 . . 1 . . . . . . . . 4850 1 400 . 1 1 51 51 THR H H 1 7.11 . . 1 . . . . . . . . 4850 1 401 . 1 1 51 51 THR HA H 1 4.61 . . 1 . . . . . . . . 4850 1 402 . 1 1 51 51 THR HB H 1 4.34 . . 1 . . . . . . . . 4850 1 403 . 1 1 51 51 THR HG21 H 1 1.27 . . 1 . . . . . . . . 4850 1 404 . 1 1 51 51 THR HG22 H 1 1.27 . . 1 . . . . . . . . 4850 1 405 . 1 1 51 51 THR HG23 H 1 1.27 . . 1 . . . . . . . . 4850 1 406 . 1 1 52 52 VAL N N 15 111.3 . . 1 . . . . . . . . 4850 1 407 . 1 1 52 52 VAL H H 1 8.06 . . 1 . . . . . . . . 4850 1 408 . 1 1 52 52 VAL HA H 1 4.54 . . 1 . . . . . . . . 4850 1 409 . 1 1 52 52 VAL HB H 1 2.11 . . 1 . . . . . . . . 4850 1 410 . 1 1 52 52 VAL HG11 H 1 0.96 . . 1 . . . . . . . . 4850 1 411 . 1 1 52 52 VAL HG12 H 1 0.96 . . 1 . . . . . . . . 4850 1 412 . 1 1 52 52 VAL HG13 H 1 0.96 . . 1 . . . . . . . . 4850 1 413 . 1 1 52 52 VAL HG21 H 1 1.10 . . 1 . . . . . . . . 4850 1 414 . 1 1 52 52 VAL HG22 H 1 1.10 . . 1 . . . . . . . . 4850 1 415 . 1 1 52 52 VAL HG23 H 1 1.10 . . 1 . . . . . . . . 4850 1 416 . 1 1 53 53 PRO HA H 1 5.46 . . 1 . . . . . . . . 4850 1 417 . 1 1 53 53 PRO HB2 H 1 2.53 . . 2 . . . . . . . . 4850 1 418 . 1 1 53 53 PRO HB3 H 1 1.93 . . 2 . . . . . . . . 4850 1 419 . 1 1 53 53 PRO HG2 H 1 1.94 . . 1 . . . . . . . . 4850 1 420 . 1 1 53 53 PRO HG3 H 1 1.94 . . 1 . . . . . . . . 4850 1 421 . 1 1 53 53 PRO HD2 H 1 4.21 . . 2 . . . . . . . . 4850 1 422 . 1 1 53 53 PRO HD3 H 1 3.38 . . 2 . . . . . . . . 4850 1 423 . 1 1 54 54 GLN N N 15 113.0 . . 1 . . . . . . . . 4850 1 424 . 1 1 54 54 GLN H H 1 7.38 . . 1 . . . . . . . . 4850 1 425 . 1 1 54 54 GLN HA H 1 4.97 . . 1 . . . . . . . . 4850 1 426 . 1 1 54 54 GLN HB2 H 1 1.95 . . 1 . . . . . . . . 4850 1 427 . 1 1 54 54 GLN HB3 H 1 2.16 . . 1 . . . . . . . . 4850 1 428 . 1 1 54 54 GLN HG2 H 1 3.12 . . 2 . . . . . . . . 4850 1 429 . 1 1 54 54 GLN HG3 H 1 2.25 . . 2 . . . . . . . . 4850 1 430 . 1 1 54 54 GLN NE2 N 15 114.1 . . 1 . . . . . . . . 4850 1 431 . 1 1 54 54 GLN HE21 H 1 7.75 . . 1 . . . . . . . . 4850 1 432 . 1 1 54 54 GLN HE22 H 1 6.45 . . 1 . . . . . . . . 4850 1 433 . 1 1 55 55 ILE N N 15 123.3 . . 1 . . . . . . . . 4850 1 434 . 1 1 55 55 ILE H H 1 9.13 . . 1 . . . . . . . . 4850 1 435 . 1 1 55 55 ILE HA H 1 5.22 . . 1 . . . . . . . . 4850 1 436 . 1 1 55 55 ILE HB H 1 1.54 . . 1 . . . . . . . . 4850 1 437 . 1 1 55 55 ILE HG21 H 1 0.81 . . 1 . . . . . . . . 4850 1 438 . 1 1 55 55 ILE HG22 H 1 0.81 . . 1 . . . . . . . . 4850 1 439 . 1 1 55 55 ILE HG23 H 1 0.81 . . 1 . . . . . . . . 4850 1 440 . 1 1 55 55 ILE HG12 H 1 1.53 . . 2 . . . . . . . . 4850 1 441 . 1 1 55 55 ILE HG13 H 1 0.99 . . 2 . . . . . . . . 4850 1 442 . 1 1 55 55 ILE HD11 H 1 0.79 . . 1 . . . . . . . . 4850 1 443 . 1 1 55 55 ILE HD12 H 1 0.79 . . 1 . . . . . . . . 4850 1 444 . 1 1 55 55 ILE HD13 H 1 0.79 . . 1 . . . . . . . . 4850 1 445 . 1 1 56 56 PHE N N 15 126.9 . . 1 . . . . . . . . 4850 1 446 . 1 1 56 56 PHE H H 1 9.51 . . 1 . . . . . . . . 4850 1 447 . 1 1 56 56 PHE HA H 1 5.47 . . 1 . . . . . . . . 4850 1 448 . 1 1 56 56 PHE HB2 H 1 3.15 . . 1 . . . . . . . . 4850 1 449 . 1 1 56 56 PHE HB3 H 1 2.74 . . 1 . . . . . . . . 4850 1 450 . 1 1 56 56 PHE HD1 H 1 7.17 . . 1 . . . . . . . . 4850 1 451 . 1 1 56 56 PHE HD2 H 1 7.17 . . 1 . . . . . . . . 4850 1 452 . 1 1 56 56 PHE HE1 H 1 7.27 . . 1 . . . . . . . . 4850 1 453 . 1 1 56 56 PHE HE2 H 1 7.27 . . 1 . . . . . . . . 4850 1 454 . 1 1 56 56 PHE HZ H 1 6.59 . . 1 . . . . . . . . 4850 1 455 . 1 1 57 57 ILE N N 15 119.6 . . 1 . . . . . . . . 4850 1 456 . 1 1 57 57 ILE H H 1 8.91 . . 1 . . . . . . . . 4850 1 457 . 1 1 57 57 ILE HA H 1 4.79 . . 1 . . . . . . . . 4850 1 458 . 1 1 57 57 ILE HB H 1 1.66 . . 1 . . . . . . . . 4850 1 459 . 1 1 57 57 ILE HG21 H 1 0.82 . . 1 . . . . . . . . 4850 1 460 . 1 1 57 57 ILE HG22 H 1 0.82 . . 1 . . . . . . . . 4850 1 461 . 1 1 57 57 ILE HG23 H 1 0.82 . . 1 . . . . . . . . 4850 1 462 . 1 1 57 57 ILE HG12 H 1 1.53 . . 2 . . . . . . . . 4850 1 463 . 1 1 57 57 ILE HG13 H 1 1.00 . . 2 . . . . . . . . 4850 1 464 . 1 1 57 57 ILE HD11 H 1 0.67 . . 1 . . . . . . . . 4850 1 465 . 1 1 57 57 ILE HD12 H 1 0.67 . . 1 . . . . . . . . 4850 1 466 . 1 1 57 57 ILE HD13 H 1 0.67 . . 1 . . . . . . . . 4850 1 467 . 1 1 58 58 ASP N N 15 131.3 . . 1 . . . . . . . . 4850 1 468 . 1 1 58 58 ASP H H 1 9.98 . . 1 . . . . . . . . 4850 1 469 . 1 1 58 58 ASP HA H 1 4.59 . . 1 . . . . . . . . 4850 1 470 . 1 1 58 58 ASP HB2 H 1 2.79 . . 1 . . . . . . . . 4850 1 471 . 1 1 58 58 ASP HB3 H 1 3.07 . . 1 . . . . . . . . 4850 1 472 . 1 1 59 59 ALA N N 15 113.8 . . 1 . . . . . . . . 4850 1 473 . 1 1 59 59 ALA H H 1 9.42 . . 1 . . . . . . . . 4850 1 474 . 1 1 59 59 ALA HA H 1 3.78 . . 1 . . . . . . . . 4850 1 475 . 1 1 59 59 ALA HB1 H 1 1.69 . . 1 . . . . . . . . 4850 1 476 . 1 1 59 59 ALA HB2 H 1 1.69 . . 1 . . . . . . . . 4850 1 477 . 1 1 59 59 ALA HB3 H 1 1.69 . . 1 . . . . . . . . 4850 1 478 . 1 1 60 60 GLN N N 15 120.8 . . 1 . . . . . . . . 4850 1 479 . 1 1 60 60 GLN H H 1 8.40 . . 1 . . . . . . . . 4850 1 480 . 1 1 60 60 GLN HA H 1 4.66 . . 1 . . . . . . . . 4850 1 481 . 1 1 60 60 GLN HB2 H 1 2.24 . . 1 . . . . . . . . 4850 1 482 . 1 1 60 60 GLN HB3 H 1 2.24 . . 1 . . . . . . . . 4850 1 483 . 1 1 60 60 GLN HG2 H 1 2.46 . . 2 . . . . . . . . 4850 1 484 . 1 1 60 60 GLN HG3 H 1 2.40 . . 2 . . . . . . . . 4850 1 485 . 1 1 60 60 GLN NE2 N 15 111.9 . . 1 . . . . . . . . 4850 1 486 . 1 1 60 60 GLN HE21 H 1 7.60 . . 1 . . . . . . . . 4850 1 487 . 1 1 60 60 GLN HE22 H 1 6.91 . . 1 . . . . . . . . 4850 1 488 . 1 1 61 61 HIS N N 15 126.0 . . 1 . . . . . . . . 4850 1 489 . 1 1 61 61 HIS H H 1 9.33 . . 1 . . . . . . . . 4850 1 490 . 1 1 61 61 HIS HA H 1 3.86 . . 1 . . . . . . . . 4850 1 491 . 1 1 61 61 HIS HB2 H 1 3.02 . . 1 . . . . . . . . 4850 1 492 . 1 1 61 61 HIS HB3 H 1 3.16 . . 1 . . . . . . . . 4850 1 493 . 1 1 61 61 HIS HD2 H 1 5.82 . . 1 . . . . . . . . 4850 1 494 . 1 1 61 61 HIS HE1 H 1 7.56 . . 1 . . . . . . . . 4850 1 495 . 1 1 62 62 ILE N N 15 128.4 . . 1 . . . . . . . . 4850 1 496 . 1 1 62 62 ILE H H 1 8.45 . . 1 . . . . . . . . 4850 1 497 . 1 1 62 62 ILE HA H 1 3.98 . . 1 . . . . . . . . 4850 1 498 . 1 1 62 62 ILE HB H 1 1.64 . . 1 . . . . . . . . 4850 1 499 . 1 1 62 62 ILE HG21 H 1 0.60 . . 1 . . . . . . . . 4850 1 500 . 1 1 62 62 ILE HG22 H 1 0.60 . . 1 . . . . . . . . 4850 1 501 . 1 1 62 62 ILE HG23 H 1 0.60 . . 1 . . . . . . . . 4850 1 502 . 1 1 62 62 ILE HG12 H 1 1.53 . . 2 . . . . . . . . 4850 1 503 . 1 1 62 62 ILE HG13 H 1 1.00 . . 2 . . . . . . . . 4850 1 504 . 1 1 62 62 ILE HD11 H 1 0.56 . . 1 . . . . . . . . 4850 1 505 . 1 1 62 62 ILE HD12 H 1 0.56 . . 1 . . . . . . . . 4850 1 506 . 1 1 62 62 ILE HD13 H 1 0.56 . . 1 . . . . . . . . 4850 1 507 . 1 1 63 63 GLY N N 15 102.7 . . 1 . . . . . . . . 4850 1 508 . 1 1 63 63 GLY H H 1 6.30 . . 1 . . . . . . . . 4850 1 509 . 1 1 63 63 GLY HA3 H 1 4.72 . . 2 . . . . . . . . 4850 1 510 . 1 1 63 63 GLY HA2 H 1 3.19 . . 2 . . . . . . . . 4850 1 511 . 1 1 64 64 GLY N N 15 108.7 . . 1 . . . . . . . . 4850 1 512 . 1 1 64 64 GLY H H 1 8.98 . . 1 . . . . . . . . 4850 1 513 . 1 1 64 64 GLY HA3 H 1 4.74 . . 1 . . . . . . . . 4850 1 514 . 1 1 64 64 GLY HA2 H 1 3.87 . . 1 . . . . . . . . 4850 1 515 . 1 1 65 65 TYR N N 15 119.2 . . 1 . . . . . . . . 4850 1 516 . 1 1 65 65 TYR H H 1 8.87 . . 1 . . . . . . . . 4850 1 517 . 1 1 65 65 TYR HA H 1 3.87 . . 1 . . . . . . . . 4850 1 518 . 1 1 65 65 TYR HB2 H 1 3.13 . . 1 . . . . . . . . 4850 1 519 . 1 1 65 65 TYR HB3 H 1 2.77 . . 1 . . . . . . . . 4850 1 520 . 1 1 65 65 TYR HD1 H 1 6.74 . . 1 . . . . . . . . 4850 1 521 . 1 1 65 65 TYR HD2 H 1 6.74 . . 1 . . . . . . . . 4850 1 522 . 1 1 65 65 TYR HE1 H 1 6.60 . . 1 . . . . . . . . 4850 1 523 . 1 1 65 65 TYR HE2 H 1 6.60 . . 1 . . . . . . . . 4850 1 524 . 1 1 66 66 ASP N N 15 116.0 . . 1 . . . . . . . . 4850 1 525 . 1 1 66 66 ASP H H 1 8.44 . . 1 . . . . . . . . 4850 1 526 . 1 1 66 66 ASP HA H 1 3.97 . . 1 . . . . . . . . 4850 1 527 . 1 1 66 66 ASP HB2 H 1 2.63 . . 1 . . . . . . . . 4850 1 528 . 1 1 66 66 ASP HB3 H 1 2.52 . . 1 . . . . . . . . 4850 1 529 . 1 1 67 67 ASP N N 15 117.4 . . 1 . . . . . . . . 4850 1 530 . 1 1 67 67 ASP H H 1 7.05 . . 1 . . . . . . . . 4850 1 531 . 1 1 67 67 ASP HA H 1 4.33 . . 1 . . . . . . . . 4850 1 532 . 1 1 67 67 ASP HB2 H 1 2.54 . . 1 . . . . . . . . 4850 1 533 . 1 1 67 67 ASP HB3 H 1 2.66 . . 1 . . . . . . . . 4850 1 534 . 1 1 68 68 LEU N N 15 122.1 . . 1 . . . . . . . . 4850 1 535 . 1 1 68 68 LEU H H 1 7.92 . . 1 . . . . . . . . 4850 1 536 . 1 1 68 68 LEU HA H 1 3.70 . . 1 . . . . . . . . 4850 1 537 . 1 1 68 68 LEU HB2 H 1 1.25 . . 1 . . . . . . . . 4850 1 538 . 1 1 68 68 LEU HB3 H 1 1.95 . . 1 . . . . . . . . 4850 1 539 . 1 1 68 68 LEU HG H 1 1.58 . . 1 . . . . . . . . 4850 1 540 . 1 1 68 68 LEU HD11 H 1 0.93 . . 1 . . . . . . . . 4850 1 541 . 1 1 68 68 LEU HD12 H 1 0.93 . . 1 . . . . . . . . 4850 1 542 . 1 1 68 68 LEU HD13 H 1 0.93 . . 1 . . . . . . . . 4850 1 543 . 1 1 68 68 LEU HD21 H 1 0.86 . . 1 . . . . . . . . 4850 1 544 . 1 1 68 68 LEU HD22 H 1 0.86 . . 1 . . . . . . . . 4850 1 545 . 1 1 68 68 LEU HD23 H 1 0.86 . . 1 . . . . . . . . 4850 1 546 . 1 1 69 69 TYR N N 15 118.4 . . 1 . . . . . . . . 4850 1 547 . 1 1 69 69 TYR H H 1 8.69 . . 1 . . . . . . . . 4850 1 548 . 1 1 69 69 TYR HA H 1 3.65 . . 1 . . . . . . . . 4850 1 549 . 1 1 69 69 TYR HB2 H 1 2.29 . . 1 . . . . . . . . 4850 1 550 . 1 1 69 69 TYR HB3 H 1 2.63 . . 1 . . . . . . . . 4850 1 551 . 1 1 69 69 TYR HD1 H 1 7.01 . . 1 . . . . . . . . 4850 1 552 . 1 1 69 69 TYR HD2 H 1 7.01 . . 1 . . . . . . . . 4850 1 553 . 1 1 69 69 TYR HE1 H 1 6.83 . . 1 . . . . . . . . 4850 1 554 . 1 1 69 69 TYR HE2 H 1 6.83 . . 1 . . . . . . . . 4850 1 555 . 1 1 70 70 ALA N N 15 120.3 . . 1 . . . . . . . . 4850 1 556 . 1 1 70 70 ALA H H 1 7.96 . . 1 . . . . . . . . 4850 1 557 . 1 1 70 70 ALA HA H 1 3.97 . . 1 . . . . . . . . 4850 1 558 . 1 1 70 70 ALA HB1 H 1 1.50 . . 1 . . . . . . . . 4850 1 559 . 1 1 70 70 ALA HB2 H 1 1.50 . . 1 . . . . . . . . 4850 1 560 . 1 1 70 70 ALA HB3 H 1 1.50 . . 1 . . . . . . . . 4850 1 561 . 1 1 71 71 LEU N N 15 118.7 . . 1 . . . . . . . . 4850 1 562 . 1 1 71 71 LEU H H 1 7.69 . . 1 . . . . . . . . 4850 1 563 . 1 1 71 71 LEU HA H 1 3.98 . . 1 . . . . . . . . 4850 1 564 . 1 1 71 71 LEU HB2 H 1 1.62 . . 1 . . . . . . . . 4850 1 565 . 1 1 71 71 LEU HB3 H 1 1.78 . . 1 . . . . . . . . 4850 1 566 . 1 1 71 71 LEU HG H 1 1.21 . . 1 . . . . . . . . 4850 1 567 . 1 1 71 71 LEU HD11 H 1 0.87 . . 1 . . . . . . . . 4850 1 568 . 1 1 71 71 LEU HD12 H 1 0.87 . . 1 . . . . . . . . 4850 1 569 . 1 1 71 71 LEU HD13 H 1 0.87 . . 1 . . . . . . . . 4850 1 570 . 1 1 71 71 LEU HD21 H 1 0.81 . . 1 . . . . . . . . 4850 1 571 . 1 1 71 71 LEU HD22 H 1 0.81 . . 1 . . . . . . . . 4850 1 572 . 1 1 71 71 LEU HD23 H 1 0.81 . . 1 . . . . . . . . 4850 1 573 . 1 1 72 72 ASP N N 15 118.3 . . 1 . . . . . . . . 4850 1 574 . 1 1 72 72 ASP H H 1 8.00 . . 1 . . . . . . . . 4850 1 575 . 1 1 72 72 ASP HA H 1 4.41 . . 1 . . . . . . . . 4850 1 576 . 1 1 72 72 ASP HB2 H 1 2.50 . . 1 . . . . . . . . 4850 1 577 . 1 1 72 72 ASP HB3 H 1 2.50 . . 1 . . . . . . . . 4850 1 578 . 1 1 73 73 ALA N N 15 122.1 . . 1 . . . . . . . . 4850 1 579 . 1 1 73 73 ALA H H 1 8.57 . . 1 . . . . . . . . 4850 1 580 . 1 1 73 73 ALA HA H 1 3.98 . . 1 . . . . . . . . 4850 1 581 . 1 1 73 73 ALA HB1 H 1 1.25 . . 1 . . . . . . . . 4850 1 582 . 1 1 73 73 ALA HB2 H 1 1.25 . . 1 . . . . . . . . 4850 1 583 . 1 1 73 73 ALA HB3 H 1 1.25 . . 1 . . . . . . . . 4850 1 584 . 1 1 74 74 ARG N N 15 112.4 . . 1 . . . . . . . . 4850 1 585 . 1 1 74 74 ARG H H 1 7.29 . . 1 . . . . . . . . 4850 1 586 . 1 1 74 74 ARG HA H 1 4.67 . . 1 . . . . . . . . 4850 1 587 . 1 1 74 74 ARG HB2 H 1 2.06 . . 2 . . . . . . . . 4850 1 588 . 1 1 74 74 ARG HB3 H 1 1.85 . . 2 . . . . . . . . 4850 1 589 . 1 1 74 74 ARG HG2 H 1 2.02 . . 2 . . . . . . . . 4850 1 590 . 1 1 74 74 ARG HG3 H 1 1.58 . . 2 . . . . . . . . 4850 1 591 . 1 1 74 74 ARG HD2 H 1 3.18 . . 1 . . . . . . . . 4850 1 592 . 1 1 74 74 ARG HD3 H 1 3.18 . . 1 . . . . . . . . 4850 1 593 . 1 1 74 74 ARG NE N 15 84.7 . . 1 . . . . . . . . 4850 1 594 . 1 1 74 74 ARG HE H 1 7.38 . . 1 . . . . . . . . 4850 1 595 . 1 1 75 75 GLY N N 15 110.4 . . 1 . . . . . . . . 4850 1 596 . 1 1 75 75 GLY H H 1 8.21 . . 1 . . . . . . . . 4850 1 597 . 1 1 75 75 GLY HA3 H 1 4.16 . . 2 . . . . . . . . 4850 1 598 . 1 1 75 75 GLY HA2 H 1 4.07 . . 2 . . . . . . . . 4850 1 599 . 1 1 76 76 GLY N N 15 104.0 . . 1 . . . . . . . . 4850 1 600 . 1 1 76 76 GLY H H 1 8.43 . . 1 . . . . . . . . 4850 1 601 . 1 1 76 76 GLY HA3 H 1 4.27 . . 2 . . . . . . . . 4850 1 602 . 1 1 76 76 GLY HA2 H 1 3.47 . . 2 . . . . . . . . 4850 1 603 . 1 1 77 77 LEU N N 15 121.7 . . 1 . . . . . . . . 4850 1 604 . 1 1 77 77 LEU H H 1 8.01 . . 1 . . . . . . . . 4850 1 605 . 1 1 77 77 LEU HA H 1 4.47 . . 1 . . . . . . . . 4850 1 606 . 1 1 77 77 LEU HB2 H 1 1.05 . . 1 . . . . . . . . 4850 1 607 . 1 1 77 77 LEU HB3 H 1 2.10 . . 1 . . . . . . . . 4850 1 608 . 1 1 77 77 LEU HG H 1 1.48 . . 1 . . . . . . . . 4850 1 609 . 1 1 77 77 LEU HD11 H 1 0.84 . . 2 . . . . . . . . 4850 1 610 . 1 1 77 77 LEU HD12 H 1 0.84 . . 2 . . . . . . . . 4850 1 611 . 1 1 77 77 LEU HD13 H 1 0.84 . . 2 . . . . . . . . 4850 1 612 . 1 1 77 77 LEU HD21 H 1 0.79 . . 2 . . . . . . . . 4850 1 613 . 1 1 77 77 LEU HD22 H 1 0.79 . . 2 . . . . . . . . 4850 1 614 . 1 1 77 77 LEU HD23 H 1 0.79 . . 2 . . . . . . . . 4850 1 615 . 1 1 78 78 ASP N N 15 119.6 . . 1 . . . . . . . . 4850 1 616 . 1 1 78 78 ASP H H 1 8.57 . . 1 . . . . . . . . 4850 1 617 . 1 1 78 78 ASP HA H 1 4.40 . . 1 . . . . . . . . 4850 1 618 . 1 1 78 78 ASP HB2 H 1 2.64 . . 1 . . . . . . . . 4850 1 619 . 1 1 78 78 ASP HB3 H 1 2.64 . . 1 . . . . . . . . 4850 1 620 . 1 1 79 79 PRO HA H 1 4.37 . . 1 . . . . . . . . 4850 1 621 . 1 1 79 79 PRO HB2 H 1 2.41 . . 2 . . . . . . . . 4850 1 622 . 1 1 79 79 PRO HB3 H 1 1.77 . . 2 . . . . . . . . 4850 1 623 . 1 1 79 79 PRO HG2 H 1 2.04 . . 1 . . . . . . . . 4850 1 624 . 1 1 79 79 PRO HG3 H 1 2.04 . . 1 . . . . . . . . 4850 1 625 . 1 1 79 79 PRO HD2 H 1 3.36 . . 1 . . . . . . . . 4850 1 626 . 1 1 79 79 PRO HD3 H 1 3.59 . . 1 . . . . . . . . 4850 1 627 . 1 1 80 80 LEU N N 15 113.6 . . 1 . . . . . . . . 4850 1 628 . 1 1 80 80 LEU H H 1 7.49 . . 1 . . . . . . . . 4850 1 629 . 1 1 80 80 LEU HA H 1 4.29 . . 1 . . . . . . . . 4850 1 630 . 1 1 80 80 LEU HB2 H 1 2.02 . . 1 . . . . . . . . 4850 1 631 . 1 1 80 80 LEU HB3 H 1 1.56 . . 1 . . . . . . . . 4850 1 632 . 1 1 80 80 LEU HG H 1 1.92 . . 1 . . . . . . . . 4850 1 633 . 1 1 80 80 LEU HD11 H 1 0.95 . . 2 . . . . . . . . 4850 1 634 . 1 1 80 80 LEU HD12 H 1 0.95 . . 2 . . . . . . . . 4850 1 635 . 1 1 80 80 LEU HD13 H 1 0.95 . . 2 . . . . . . . . 4850 1 636 . 1 1 80 80 LEU HD21 H 1 0.88 . . 2 . . . . . . . . 4850 1 637 . 1 1 80 80 LEU HD22 H 1 0.88 . . 2 . . . . . . . . 4850 1 638 . 1 1 80 80 LEU HD23 H 1 0.88 . . 2 . . . . . . . . 4850 1 639 . 1 1 81 81 LEU N N 15 116.1 . . 1 . . . . . . . . 4850 1 640 . 1 1 81 81 LEU H H 1 7.46 . . 1 . . . . . . . . 4850 1 641 . 1 1 81 81 LEU HA H 1 4.29 . . 1 . . . . . . . . 4850 1 642 . 1 1 81 81 LEU HB2 H 1 1.87 . . 1 . . . . . . . . 4850 1 643 . 1 1 81 81 LEU HB3 H 1 1.69 . . 1 . . . . . . . . 4850 1 644 . 1 1 81 81 LEU HG H 1 1.84 . . 1 . . . . . . . . 4850 1 645 . 1 1 81 81 LEU HD11 H 1 0.85 . . 2 . . . . . . . . 4850 1 646 . 1 1 81 81 LEU HD12 H 1 0.85 . . 2 . . . . . . . . 4850 1 647 . 1 1 81 81 LEU HD13 H 1 0.85 . . 2 . . . . . . . . 4850 1 648 . 1 1 81 81 LEU HD21 H 1 0.74 . . 2 . . . . . . . . 4850 1 649 . 1 1 81 81 LEU HD22 H 1 0.74 . . 2 . . . . . . . . 4850 1 650 . 1 1 81 81 LEU HD23 H 1 0.74 . . 2 . . . . . . . . 4850 1 651 . 1 1 82 82 LYS N N 15 124.6 . . 1 . . . . . . . . 4850 1 652 . 1 1 82 82 LYS H H 1 7.14 . . 1 . . . . . . . . 4850 1 653 . 1 1 82 82 LYS HA H 1 4.11 . . 1 . . . . . . . . 4850 1 654 . 1 1 82 82 LYS HB2 H 1 1.87 . . 2 . . . . . . . . 4850 1 655 . 1 1 82 82 LYS HB3 H 1 1.79 . . 2 . . . . . . . . 4850 1 656 . 1 1 82 82 LYS HG2 H 1 1.47 . . 1 . . . . . . . . 4850 1 657 . 1 1 82 82 LYS HG3 H 1 1.47 . . 1 . . . . . . . . 4850 1 658 . 1 1 82 82 LYS HD2 H 1 1.70 . . 1 . . . . . . . . 4850 1 659 . 1 1 82 82 LYS HD3 H 1 1.70 . . 1 . . . . . . . . 4850 1 660 . 1 1 82 82 LYS HE2 H 1 3.03 . . 1 . . . . . . . . 4850 1 661 . 1 1 82 82 LYS HE3 H 1 3.03 . . 1 . . . . . . . . 4850 1 stop_ save_