data_4225 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4225 _Entry.Title ; NMR structure of Escherichia coli glutaredoxin3-glutathione mixed disulfide complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-08-17 _Entry.Accession_date 1998-08-17 _Entry.Last_release_date 1998-08-17 _Entry.Original_release_date 1998-08-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.2.6 _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.ORCID _Entry_author.Entry_ID 1 K. Nordstrand . . . . 4225 2 F. Aslund . . . . 4225 3 A. Holmgren . . . . 4225 4 G. Otting . . . . 4225 5 K. Berndt . D. . . 4225 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4225 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 87 4225 '1H chemical shifts' 501 4225 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2008-07-28 1998-08-17 update BMRB 'Updating non-standard residue' 4225 1 . . 2000-03-09 1998-08-17 original author . 4225 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4225 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99141205 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Nordstrand, K., Aslund, F., Holmgren, A., Otting, G., and Berndt, K.D., "NMR Structure of Escherichia coli Glutaredoxin 3-glutathione Mixed Disulfide Complex: Implications for the Enzymatic Mechanism," J. Mol. Biol. 286, 541-552 (1999). ; _Citation.Title ; NMR Structure of Escherichia coli Glutaredoxin 3-glutathione Mixed Disulfide Complex: Implications for the Enzymatic Mechanism ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of Molecular Biology' _Citation.Journal_volume 286 _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 541 _Citation.Page_last 552 _Citation.Year 1999 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 K. Nordstrand . . . . 4225 1 2 F. Aslund . . . . 4225 1 3 A. Holmgren . . . . 4225 1 4 G. Otting . . . . 4225 1 5 K. Berndt . D. . . 4225 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'electron transport' 4225 1 oxidoreductase 4225 1 thiol-disulfide 4225 1 thioltransferase 4225 1 'thioredoxin superfamily' 4225 1 stop_ save_ save_ref1 _Citation.Sf_category citations _Citation.Sf_framecode ref1 _Citation.Entry_ID 4225 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Bartels, C. et al. J. Biomol. NMR 5, 1-10 (1995) ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 . . . . . . 4225 2 stop_ save_ save_ref2 _Citation.Sf_category citations _Citation.Sf_framecode ref2 _Citation.Entry_ID 4225 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Guntert, P. et al. J. Biomol. NMR 2, 619-629 (1992) ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 . . . . . . 4225 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_Grx3 _Assembly.Sf_category assembly _Assembly.Sf_framecode Grx3 _Assembly.Entry_ID 4225 _Assembly.ID 1 _Assembly.Name 'Glutaredoxin 3 system' _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 4225 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 $Glutaredoxin_3 . . . native . . . . . 4225 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 GSH 83 83 SG2 . . . . . . . . . . 4225 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 yes PDB 1FOV . 'Chain A, Glutaredoxin 3 From Escherichia Coli In The Fully Oxidized Form' . . . . 4225 1 yes PDB 3GRX . 'Nmr Structure Of Escherichia Coli Glutaredoxin 3-Glutathione Mixed Disulfide Complex, 20 Structures' . . . . 4225 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Glutaredoxin 3 system' system 4225 1 Grx3 abbreviation 4225 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Glutaredoxin_3 _Entity.Sf_category entity _Entity.Sf_framecode Glutaredoxin_3 _Entity.Entry_ID 4225 _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 ; ANVEIYTKETCPYSHRAKAL LSSKGVSFQELPIDGNAAKR EEMIKRSGRTTVPQIFIDAQ HIGGYDDLYALDARGGLDPL LKX ; _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 83 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 ; The molecule is a mixed disulfide between Grx3 and glutathione (heteroatom name GSH in the PDB data base). In the present study, Grx3 contains the mutations C14S/C65Y and the mixed disulfide is referred to as Grx3-SG. Grx3, glutaredoxin 3 -SG, disulfide bonded glutathione (PDB hetero atom name: GSH) ; _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 'C14S, C65Y' variant 4225 1 'Glutaredoxin 3' common 4225 1 Grx3 abbreviation 4225 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 . 4225 1 2 . ASN . 4225 1 3 . VAL . 4225 1 4 . GLU . 4225 1 5 . ILE . 4225 1 6 . TYR . 4225 1 7 . THR . 4225 1 8 . LYS . 4225 1 9 . GLU . 4225 1 10 . THR . 4225 1 11 . CYS . 4225 1 12 . PRO . 4225 1 13 . TYR . 4225 1 14 . SER . 4225 1 15 . HIS . 4225 1 16 . ARG . 4225 1 17 . ALA . 4225 1 18 . LYS . 4225 1 19 . ALA . 4225 1 20 . LEU . 4225 1 21 . LEU . 4225 1 22 . SER . 4225 1 23 . SER . 4225 1 24 . LYS . 4225 1 25 . GLY . 4225 1 26 . VAL . 4225 1 27 . SER . 4225 1 28 . PHE . 4225 1 29 . GLN . 4225 1 30 . GLU . 4225 1 31 . LEU . 4225 1 32 . PRO . 4225 1 33 . ILE . 4225 1 34 . ASP . 4225 1 35 . GLY . 4225 1 36 . ASN . 4225 1 37 . ALA . 4225 1 38 . ALA . 4225 1 39 . LYS . 4225 1 40 . ARG . 4225 1 41 . GLU . 4225 1 42 . GLU . 4225 1 43 . MET . 4225 1 44 . ILE . 4225 1 45 . LYS . 4225 1 46 . ARG . 4225 1 47 . SER . 4225 1 48 . GLY . 4225 1 49 . ARG . 4225 1 50 . THR . 4225 1 51 . THR . 4225 1 52 . VAL . 4225 1 53 . PRO . 4225 1 54 . GLN . 4225 1 55 . ILE . 4225 1 56 . PHE . 4225 1 57 . ILE . 4225 1 58 . ASP . 4225 1 59 . ALA . 4225 1 60 . GLN . 4225 1 61 . HIS . 4225 1 62 . ILE . 4225 1 63 . GLY . 4225 1 64 . GLY . 4225 1 65 . TYR . 4225 1 66 . ASP . 4225 1 67 . ASP . 4225 1 68 . LEU . 4225 1 69 . TYR . 4225 1 70 . ALA . 4225 1 71 . LEU . 4225 1 72 . ASP . 4225 1 73 . ALA . 4225 1 74 . ARG . 4225 1 75 . GLY . 4225 1 76 . GLY . 4225 1 77 . LEU . 4225 1 78 . ASP . 4225 1 79 . PRO . 4225 1 80 . LEU . 4225 1 81 . LEU . 4225 1 82 . LYS . 4225 1 83 . GSH . 4225 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 4225 1 . ASN 2 2 4225 1 . VAL 3 3 4225 1 . GLU 4 4 4225 1 . ILE 5 5 4225 1 . TYR 6 6 4225 1 . THR 7 7 4225 1 . LYS 8 8 4225 1 . GLU 9 9 4225 1 . THR 10 10 4225 1 . CYS 11 11 4225 1 . PRO 12 12 4225 1 . TYR 13 13 4225 1 . SER 14 14 4225 1 . HIS 15 15 4225 1 . ARG 16 16 4225 1 . ALA 17 17 4225 1 . LYS 18 18 4225 1 . ALA 19 19 4225 1 . LEU 20 20 4225 1 . LEU 21 21 4225 1 . SER 22 22 4225 1 . SER 23 23 4225 1 . LYS 24 24 4225 1 . GLY 25 25 4225 1 . VAL 26 26 4225 1 . SER 27 27 4225 1 . PHE 28 28 4225 1 . GLN 29 29 4225 1 . GLU 30 30 4225 1 . LEU 31 31 4225 1 . PRO 32 32 4225 1 . ILE 33 33 4225 1 . ASP 34 34 4225 1 . GLY 35 35 4225 1 . ASN 36 36 4225 1 . ALA 37 37 4225 1 . ALA 38 38 4225 1 . LYS 39 39 4225 1 . ARG 40 40 4225 1 . GLU 41 41 4225 1 . GLU 42 42 4225 1 . MET 43 43 4225 1 . ILE 44 44 4225 1 . LYS 45 45 4225 1 . ARG 46 46 4225 1 . SER 47 47 4225 1 . GLY 48 48 4225 1 . ARG 49 49 4225 1 . THR 50 50 4225 1 . THR 51 51 4225 1 . VAL 52 52 4225 1 . PRO 53 53 4225 1 . GLN 54 54 4225 1 . ILE 55 55 4225 1 . PHE 56 56 4225 1 . ILE 57 57 4225 1 . ASP 58 58 4225 1 . ALA 59 59 4225 1 . GLN 60 60 4225 1 . HIS 61 61 4225 1 . ILE 62 62 4225 1 . GLY 63 63 4225 1 . GLY 64 64 4225 1 . TYR 65 65 4225 1 . ASP 66 66 4225 1 . ASP 67 67 4225 1 . LEU 68 68 4225 1 . TYR 69 69 4225 1 . ALA 70 70 4225 1 . LEU 71 71 4225 1 . ASP 72 72 4225 1 . ALA 73 73 4225 1 . ARG 74 74 4225 1 . GLY 75 75 4225 1 . GLY 76 76 4225 1 . LEU 77 77 4225 1 . ASP 78 78 4225 1 . PRO 79 79 4225 1 . LEU 80 80 4225 1 . LEU 81 81 4225 1 . LYS 82 82 4225 1 . GSH 83 83 4225 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 4225 _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 $Glutaredoxin_3 . 562 organism . 'Escherichia coli' 'Escherichia coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . 4225 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 4225 _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 $Glutaredoxin_3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . plasmid . . pET-24D . . . 4225 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GSH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GSH _Chem_comp.Entry_ID 4225 _Chem_comp.ID GSH _Chem_comp.Provenance PDB _Chem_comp.Name GLUTATHIONE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code GSH _Chem_comp.PDB_code GSH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-04-23 _Chem_comp.Modified_date 2014-04-23 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces GTT _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code GSH _Chem_comp.Number_atoms_all 37 _Chem_comp.Number_atoms_nh 20 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 ; _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H17 N3 O6 S' _Chem_comp.Formula_weight 307.323 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1DUG _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 C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 4225 GSH C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 4225 GSH ; InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 ; InChI InChI 1.03 4225 GSH N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.370 4225 GSH N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O SMILES CACTVS 3.370 4225 GSH O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS SMILES ACDLabs 12.01 4225 GSH RWSXRVCMGQZWBV-WDSKDSINSA-N InChIKey InChI 1.03 4225 GSH 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 ; (2S)-2-azanyl-5-[[(2R)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 4225 GSH L-gamma-glutamyl-L-cysteinylglycine 'SYSTEMATIC NAME' ACDLabs 12.01 4225 GSH 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 N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 29.428 . 55.618 . 21.035 . 4.760 2.244 0.185 1 . 4225 GSH CA1 CA1 CA1 CA1 . C . . S 0 . . . 1 no no . . . . 30.857 . 55.360 . 20.819 . 4.794 0.791 0.404 2 . 4225 GSH C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 31.172 . 53.847 . 20.706 . 6.005 0.209 -0.278 3 . 4225 GSH O11 O11 O11 O11 . O . . N 0 . . . 1 no no . . . . 32.169 . 53.494 . 20.068 . 6.554 0.823 -1.163 4 . 4225 GSH O12 O12 O12 O12 . O . . N 0 . . . 1 no no . . . . 30.338 . 53.018 . 21.309 . 6.475 -0.991 0.097 5 . 4225 GSH CB1 CB1 CB1 CB1 . C . . N 0 . . . 1 no no . . . . 31.682 . 56.017 . 21.948 . 3.528 0.158 -0.177 6 . 4225 GSH CG1 CG1 CG1 CG1 . C . . N 0 . . . 1 no no . . . . 33.168 . 56.236 . 21.535 . 2.307 0.655 0.600 7 . 4225 GSH CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 no no . . . . 33.943 . 56.783 . 22.767 . 1.060 0.031 0.028 8 . 4225 GSH OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 no no . . . . 33.375 . 57.449 . 23.647 . 1.140 -0.736 -0.908 9 . 4225 GSH N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 35.249 . 56.484 . 22.793 . -0.144 0.326 0.557 10 . 4225 GSH CA2 CA2 CA2 CA2 . C . . R 0 . . . 1 no no . . . . 36.116 . 57.167 . 23.759 . -1.356 -0.281 0.001 11 . 4225 GSH C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 37.346 . 57.714 . 23.017 . -2.540 0.604 0.294 12 . 4225 GSH O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 38.471 . 57.755 . 23.531 . -2.387 1.639 0.907 13 . 4225 GSH CB2 CB2 CB2 CB2 . C . . N 0 . . . 1 no no . . . . 36.612 . 56.159 . 24.826 . -1.576 -1.655 0.637 14 . 4225 GSH SG2 SG2 SG2 SG2 . S . . N 0 . . . 1 no no . . . . 35.267 . 55.464 . 25.837 . -0.151 -2.720 0.284 15 . 4225 GSH N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 37.120 . 58.164 . 21.761 . -3.770 0.244 -0.125 16 . 4225 GSH CA3 CA3 CA3 CA3 . C . . N 0 . . . 1 no no . . . . 38.183 . 58.698 . 20.898 . -4.921 1.104 0.160 17 . 4225 GSH C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 37.907 . 60.166 . 20.621 . -6.168 0.480 -0.412 18 . 4225 GSH O31 O31 O31 O31 . O . . N 0 . . . 1 no no . . . . 38.580 . 60.693 . 19.719 . -6.102 -0.574 -0.997 19 . 4225 GSH O32 O32 O32 O32 . O . . N 0 . . . 1 no no . . . . 37.037 . 60.756 . 21.312 . -7.352 1.097 -0.271 20 . 4225 GSH HN11 HN11 HN11 HN11 . H . . N 0 . . . 0 no no . . . . 29.273 . 56.604 . 21.101 . 5.554 2.693 0.616 21 . 4225 GSH HN12 HN12 HN12 HN12 . H . . N 0 . . . 0 no no . . . . 28.903 . 55.249 . 20.268 . 4.712 2.460 -0.799 22 . 4225 GSH HA1 HA1 HA1 HA1 . H . . N 0 . . . 1 no no . . . . 31.157 . 55.832 . 19.872 . 4.846 0.586 1.473 23 . 4225 GSH H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 30.627 . 52.123 . 21.173 . 7.254 -1.323 -0.370 24 . 4225 GSH HB12 HB12 HB12 HB12 . H . . N 0 . . . 0 no no . . . . 31.235 . 56.991 . 22.194 . 3.430 0.437 -1.226 25 . 4225 GSH HB13 HB13 HB13 HB13 . H . . N 0 . . . 0 no no . . . . 31.652 . 55.366 . 22.834 . 3.594 -0.927 -0.094 26 . 4225 GSH HG12 HG12 HG12 HG12 . H . . N 0 . . . 0 no no . . . . 33.609 . 55.281 . 21.213 . 2.405 0.376 1.649 27 . 4225 GSH HG13 HG13 HG13 HG13 . H . . N 0 . . . 0 no no . . . . 33.221 . 56.962 . 20.710 . 2.241 1.740 0.517 28 . 4225 GSH HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 35.627 . 55.805 . 22.163 . -0.208 0.939 1.305 29 . 4225 GSH HA2 HA2 HA2 HA2 . H . . N 0 . . . 1 no no . . . . 35.580 . 57.992 . 24.251 . -1.245 -0.393 -1.078 30 . 4225 GSH HB22 HB22 HB22 HB22 . H . . N 0 . . . 0 no no . . . . 37.127 . 55.333 . 24.314 . -1.688 -1.543 1.715 31 . 4225 GSH HB23 HB23 HB23 HB23 . H . . N 0 . . . 0 no no . . . . 37.319 . 56.675 . 25.492 . -2.478 -2.106 0.223 32 . 4225 GSH HSG HSG HSG HSG . H . . N 0 . . . 1 no yes . . . . 35.913 . 54.669 . 26.637 . -0.477 -3.874 0.892 33 . 4225 GSH HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 no no . . . . 36.187 . 58.132 . 21.404 . -3.893 -0.584 -0.615 34 . 4225 GSH HA31 HA31 HA31 HA31 . H . . N 0 . . . 0 no no . . . . 39.155 . 58.595 . 21.403 . -5.033 1.217 1.238 35 . 4225 GSH HA32 HA32 HA32 HA32 . H . . N 0 . . . 0 no no . . . . 38.202 . 58.141 . 19.949 . -4.765 2.083 -0.293 36 . 4225 GSH H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . 36.976 . 61.663 . 21.037 . -8.124 0.658 -0.654 37 . 4225 GSH stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N1 CA1 no N 1 . 4225 GSH 2 . SING N1 HN11 no N 2 . 4225 GSH 3 . SING N1 HN12 no N 3 . 4225 GSH 4 . SING CA1 C1 no N 4 . 4225 GSH 5 . SING CA1 CB1 no N 5 . 4225 GSH 6 . SING CA1 HA1 no N 6 . 4225 GSH 7 . DOUB C1 O11 no N 7 . 4225 GSH 8 . SING C1 O12 no N 8 . 4225 GSH 9 . SING O12 H12 no N 9 . 4225 GSH 10 . SING CB1 CG1 no N 10 . 4225 GSH 11 . SING CB1 HB12 no N 11 . 4225 GSH 12 . SING CB1 HB13 no N 12 . 4225 GSH 13 . SING CG1 CD1 no N 13 . 4225 GSH 14 . SING CG1 HG12 no N 14 . 4225 GSH 15 . SING CG1 HG13 no N 15 . 4225 GSH 16 . DOUB CD1 OE1 no N 16 . 4225 GSH 17 . SING CD1 N2 no N 17 . 4225 GSH 18 . SING N2 CA2 no N 18 . 4225 GSH 19 . SING N2 HN2 no N 19 . 4225 GSH 20 . SING CA2 C2 no N 20 . 4225 GSH 21 . SING CA2 CB2 no N 21 . 4225 GSH 22 . SING CA2 HA2 no N 22 . 4225 GSH 23 . DOUB C2 O2 no N 23 . 4225 GSH 24 . SING C2 N3 no N 24 . 4225 GSH 25 . SING CB2 SG2 no N 25 . 4225 GSH 26 . SING CB2 HB22 no N 26 . 4225 GSH 27 . SING CB2 HB23 no N 27 . 4225 GSH 28 . SING SG2 HSG no N 28 . 4225 GSH 29 . SING N3 CA3 no N 29 . 4225 GSH 30 . SING N3 HN3 no N 30 . 4225 GSH 31 . SING CA3 C3 no N 31 . 4225 GSH 32 . SING CA3 HA31 no N 32 . 4225 GSH 33 . SING CA3 HA32 no N 33 . 4225 GSH 34 . DOUB C3 O31 no N 34 . 4225 GSH 35 . SING C3 O32 no N 35 . 4225 GSH 36 . SING O32 H32 no N 36 . 4225 GSH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4225 _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 $Glutaredoxin_3 . . 2.8 . . mM . . . . 4225 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4225 _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 $Glutaredoxin_3 . . 5.0 . . mM . . . . 4225 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 4225 _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' 0.05 . M 4225 1 pH 6.0 0.1 n/a 4225 1 pressure 1 . atm 4225 1 temperature 301 0.5 K 4225 1 stop_ save_ ############################ # Computer software used # ############################ save_PROSA _Software.Sf_category software _Software.Sf_framecode PROSA _Software.Entry_ID 4225 _Software.ID 1 _Software.Name PROSA _Software.Version 3.6 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectral FT-transformations; baseline correction' 4225 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $ref2 4225 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 4225 _Software.ID 2 _Software.Name XEASY _Software.Version 1.2 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectral analysis' 4225 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref1 4225 2 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 4225 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model . _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 4225 _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 . . 600 . . . 4225 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 4225 _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 . . 1 $NMR_applied_experiment . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4225 1 stop_ save_ save_NMR_applied_experiment _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_applied_experiment _NMR_spec_expt.Entry_ID 4225 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details ; DQF-COSY 3QF-COSY small flip angle COSY TOCSY NOESY omega1-decoupled NOESY 2D HNHB 15N-HSQC NOESY-15N-HSQC ; 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 4225 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 4225 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . 4225 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4225 _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 . 4225 1 . . 2 $sample_2 . 4225 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 4.42 . . 1 . . . . . . . . 4225 1 2 . 1 1 1 1 ALA HB1 H 1 1.48 . . 1 . . . . . . . . 4225 1 3 . 1 1 1 1 ALA HB2 H 1 1.48 . . 1 . . . . . . . . 4225 1 4 . 1 1 1 1 ALA HB3 H 1 1.48 . . 1 . . . . . . . . 4225 1 5 . 1 1 2 2 ASN H H 1 9.38 . . 1 . . . . . . . . 4225 1 6 . 1 1 2 2 ASN HA H 1 4.97 . . 1 . . . . . . . . 4225 1 7 . 1 1 2 2 ASN HB2 H 1 2.82 . . 1 . . . . . . . . 4225 1 8 . 1 1 2 2 ASN HB3 H 1 2.97 . . 1 . . . . . . . . 4225 1 9 . 1 1 2 2 ASN HD21 H 1 7.60 . . 1 . . . . . . . . 4225 1 10 . 1 1 2 2 ASN HD22 H 1 6.83 . . 1 . . . . . . . . 4225 1 11 . 1 1 2 2 ASN N N 15 121.2 . . 1 . . . . . . . . 4225 1 12 . 1 1 2 2 ASN ND2 N 15 112.1 . . 1 . . . . . . . . 4225 1 13 . 1 1 3 3 VAL H H 1 9.24 . . 1 . . . . . . . . 4225 1 14 . 1 1 3 3 VAL HA H 1 4.96 . . 1 . . . . . . . . 4225 1 15 . 1 1 3 3 VAL HB H 1 2.22 . . 1 . . . . . . . . 4225 1 16 . 1 1 3 3 VAL HG11 H 1 0.86 . . 1 . . . . . . . . 4225 1 17 . 1 1 3 3 VAL HG12 H 1 0.86 . . 1 . . . . . . . . 4225 1 18 . 1 1 3 3 VAL HG13 H 1 0.86 . . 1 . . . . . . . . 4225 1 19 . 1 1 3 3 VAL HG21 H 1 0.92 . . 1 . . . . . . . . 4225 1 20 . 1 1 3 3 VAL HG22 H 1 0.92 . . 1 . . . . . . . . 4225 1 21 . 1 1 3 3 VAL HG23 H 1 0.92 . . 1 . . . . . . . . 4225 1 22 . 1 1 3 3 VAL N N 15 129.5 . . 1 . . . . . . . . 4225 1 23 . 1 1 4 4 GLU H H 1 9.32 . . 1 . . . . . . . . 4225 1 24 . 1 1 4 4 GLU HA H 1 5.33 . . 1 . . . . . . . . 4225 1 25 . 1 1 4 4 GLU HB2 H 1 2.01 . . 1 . . . . . . . . 4225 1 26 . 1 1 4 4 GLU HB3 H 1 1.95 . . 1 . . . . . . . . 4225 1 27 . 1 1 4 4 GLU HG2 H 1 2.06 . . 1 . . . . . . . . 4225 1 28 . 1 1 4 4 GLU HG3 H 1 2.06 . . 1 . . . . . . . . 4225 1 29 . 1 1 4 4 GLU N N 15 127.0 . . 1 . . . . . . . . 4225 1 30 . 1 1 5 5 ILE H H 1 8.62 . . 1 . . . . . . . . 4225 1 31 . 1 1 5 5 ILE HA H 1 5.49 . . 1 . . . . . . . . 4225 1 32 . 1 1 5 5 ILE HB H 1 1.42 . . 1 . . . . . . . . 4225 1 33 . 1 1 5 5 ILE HG12 H 1 1.40 . . 2 . . . . . . . . 4225 1 34 . 1 1 5 5 ILE HG13 H 1 0.91 . . 2 . . . . . . . . 4225 1 35 . 1 1 5 5 ILE HG21 H 1 0.64 . . 1 . . . . . . . . 4225 1 36 . 1 1 5 5 ILE HG22 H 1 0.64 . . 1 . . . . . . . . 4225 1 37 . 1 1 5 5 ILE HG23 H 1 0.64 . . 1 . . . . . . . . 4225 1 38 . 1 1 5 5 ILE HD11 H 1 0.40 . . 1 . . . . . . . . 4225 1 39 . 1 1 5 5 ILE HD12 H 1 0.40 . . 1 . . . . . . . . 4225 1 40 . 1 1 5 5 ILE HD13 H 1 0.40 . . 1 . . . . . . . . 4225 1 41 . 1 1 5 5 ILE N N 15 118.2 . . 1 . . . . . . . . 4225 1 42 . 1 1 6 6 TYR H H 1 9.08 . . 1 . . . . . . . . 4225 1 43 . 1 1 6 6 TYR HA H 1 5.51 . . 1 . . . . . . . . 4225 1 44 . 1 1 6 6 TYR HB2 H 1 2.94 . . 1 . . . . . . . . 4225 1 45 . 1 1 6 6 TYR HB3 H 1 3.11 . . 1 . . . . . . . . 4225 1 46 . 1 1 6 6 TYR HD1 H 1 7.27 . . 1 . . . . . . . . 4225 1 47 . 1 1 6 6 TYR HD2 H 1 7.27 . . 1 . . . . . . . . 4225 1 48 . 1 1 6 6 TYR HE1 H 1 6.55 . . 1 . . . . . . . . 4225 1 49 . 1 1 6 6 TYR HE2 H 1 6.55 . . 1 . . . . . . . . 4225 1 50 . 1 1 6 6 TYR N N 15 129.4 . . 1 . . . . . . . . 4225 1 51 . 1 1 7 7 THR H H 1 7.71 . . 1 . . . . . . . . 4225 1 52 . 1 1 7 7 THR HA H 1 4.72 . . 1 . . . . . . . . 4225 1 53 . 1 1 7 7 THR HB H 1 4.04 . . 1 . . . . . . . . 4225 1 54 . 1 1 7 7 THR HG21 H 1 1.02 . . 1 . . . . . . . . 4225 1 55 . 1 1 7 7 THR HG22 H 1 1.02 . . 1 . . . . . . . . 4225 1 56 . 1 1 7 7 THR HG23 H 1 1.02 . . 1 . . . . . . . . 4225 1 57 . 1 1 7 7 THR N N 15 108.9 . . 1 . . . . . . . . 4225 1 58 . 1 1 8 8 LYS H H 1 7.07 . . 1 . . . . . . . . 4225 1 59 . 1 1 8 8 LYS HA H 1 5.10 . . 1 . . . . . . . . 4225 1 60 . 1 1 8 8 LYS HB2 H 1 1.77 . . 1 . . . . . . . . 4225 1 61 . 1 1 8 8 LYS HB3 H 1 1.62 . . 1 . . . . . . . . 4225 1 62 . 1 1 8 8 LYS HG2 H 1 1.45 . . 1 . . . . . . . . 4225 1 63 . 1 1 8 8 LYS HG3 H 1 1.45 . . 1 . . . . . . . . 4225 1 64 . 1 1 8 8 LYS HE2 H 1 2.97 . . 1 . . . . . . . . 4225 1 65 . 1 1 8 8 LYS HE3 H 1 2.97 . . 1 . . . . . . . . 4225 1 66 . 1 1 8 8 LYS N N 15 114.6 . . 1 . . . . . . . . 4225 1 67 . 1 1 9 9 GLU H H 1 10.64 . . 1 . . . . . . . . 4225 1 68 . 1 1 9 9 GLU HA H 1 4.17 . . 1 . . . . . . . . 4225 1 69 . 1 1 9 9 GLU HB2 H 1 2.11 . . 2 . . . . . . . . 4225 1 70 . 1 1 9 9 GLU HB3 H 1 2.18 . . 2 . . . . . . . . 4225 1 71 . 1 1 9 9 GLU HG2 H 1 2.41 . . 2 . . . . . . . . 4225 1 72 . 1 1 9 9 GLU HG3 H 1 2.43 . . 2 . . . . . . . . 4225 1 73 . 1 1 9 9 GLU N N 15 128.6 . . 1 . . . . . . . . 4225 1 74 . 1 1 10 10 THR H H 1 7.55 . . 1 . . . . . . . . 4225 1 75 . 1 1 10 10 THR HA H 1 4.39 . . 1 . . . . . . . . 4225 1 76 . 1 1 10 10 THR HB H 1 4.66 . . 1 . . . . . . . . 4225 1 77 . 1 1 10 10 THR HG21 H 1 1.30 . . 1 . . . . . . . . 4225 1 78 . 1 1 10 10 THR HG22 H 1 1.30 . . 1 . . . . . . . . 4225 1 79 . 1 1 10 10 THR HG23 H 1 1.30 . . 1 . . . . . . . . 4225 1 80 . 1 1 10 10 THR N N 15 104.6 . . 1 . . . . . . . . 4225 1 81 . 1 1 11 11 CYS H H 1 7.42 . . 1 . . . . . . . . 4225 1 82 . 1 1 11 11 CYS HA H 1 5.55 . . 1 . . . . . . . . 4225 1 83 . 1 1 11 11 CYS HB2 H 1 3.18 . . 1 . . . . . . . . 4225 1 84 . 1 1 11 11 CYS HB3 H 1 3.18 . . 1 . . . . . . . . 4225 1 85 . 1 1 11 11 CYS N N 15 118.7 . . 1 . . . . . . . . 4225 1 86 . 1 1 12 12 PRO HA H 1 4.38 . . 1 . . . . . . . . 4225 1 87 . 1 1 12 12 PRO HB2 H 1 1.48 . . 1 . . . . . . . . 4225 1 88 . 1 1 12 12 PRO HB3 H 1 2.28 . . 1 . . . . . . . . 4225 1 89 . 1 1 12 12 PRO HG2 H 1 2.02 . . 2 . . . . . . . . 4225 1 90 . 1 1 12 12 PRO HG3 H 1 1.84 . . 2 . . . . . . . . 4225 1 91 . 1 1 12 12 PRO HD2 H 1 4.38 . . 2 . . . . . . . . 4225 1 92 . 1 1 12 12 PRO HD3 H 1 4.03 . . 2 . . . . . . . . 4225 1 93 . 1 1 13 13 TYR H H 1 6.61 . . 1 . . . . . . . . 4225 1 94 . 1 1 13 13 TYR HA H 1 3.63 . . 1 . . . . . . . . 4225 1 95 . 1 1 13 13 TYR HB2 H 1 3.17 . . 1 . . . . . . . . 4225 1 96 . 1 1 13 13 TYR HB3 H 1 2.89 . . 1 . . . . . . . . 4225 1 97 . 1 1 13 13 TYR HD1 H 1 7.14 . . 1 . . . . . . . . 4225 1 98 . 1 1 13 13 TYR HD2 H 1 7.14 . . 1 . . . . . . . . 4225 1 99 . 1 1 13 13 TYR HE1 H 1 7.02 . . 1 . . . . . . . . 4225 1 100 . 1 1 13 13 TYR HE2 H 1 7.02 . . 1 . . . . . . . . 4225 1 101 . 1 1 13 13 TYR N N 15 112.5 . . 1 . . . . . . . . 4225 1 102 . 1 1 14 14 SER H H 1 7.40 . . 1 . . . . . . . . 4225 1 103 . 1 1 14 14 SER HA H 1 3.97 . . 1 . . . . . . . . 4225 1 104 . 1 1 14 14 SER HB2 H 1 3.58 . . 1 . . . . . . . . 4225 1 105 . 1 1 14 14 SER HB3 H 1 4.32 . . 1 . . . . . . . . 4225 1 106 . 1 1 14 14 SER HG H 1 5.54 . . 1 . . . . . . . . 4225 1 107 . 1 1 14 14 SER N N 15 113.5 . . 1 . . . . . . . . 4225 1 108 . 1 1 15 15 HIS H H 1 7.05 . . 1 . . . . . . . . 4225 1 109 . 1 1 15 15 HIS HA H 1 4.17 . . 1 . . . . . . . . 4225 1 110 . 1 1 15 15 HIS HB2 H 1 3.18 . . 1 . . . . . . . . 4225 1 111 . 1 1 15 15 HIS HB3 H 1 3.18 . . 1 . . . . . . . . 4225 1 112 . 1 1 15 15 HIS HD2 H 1 7.01 . . 1 . . . . . . . . 4225 1 113 . 1 1 15 15 HIS HE1 H 1 7.98 . . 1 . . . . . . . . 4225 1 114 . 1 1 15 15 HIS N N 15 118.8 . . 1 . . . . . . . . 4225 1 115 . 1 1 16 16 ARG H H 1 8.18 . . 1 . . . . . . . . 4225 1 116 . 1 1 16 16 ARG HA H 1 3.95 . . 1 . . . . . . . . 4225 1 117 . 1 1 16 16 ARG HB2 H 1 0.89 . . 1 . . . . . . . . 4225 1 118 . 1 1 16 16 ARG HB3 H 1 1.22 . . 1 . . . . . . . . 4225 1 119 . 1 1 16 16 ARG HG2 H 1 1.59 . . 1 . . . . . . . . 4225 1 120 . 1 1 16 16 ARG HG3 H 1 1.43 . . 1 . . . . . . . . 4225 1 121 . 1 1 16 16 ARG HD2 H 1 2.62 . . 2 . . . . . . . . 4225 1 122 . 1 1 16 16 ARG HD3 H 1 2.55 . . 2 . . . . . . . . 4225 1 123 . 1 1 16 16 ARG HE H 1 6.83 . . 1 . . . . . . . . 4225 1 124 . 1 1 16 16 ARG N N 15 118.1 . . 1 . . . . . . . . 4225 1 125 . 1 1 16 16 ARG NE N 15 83.6 . . 1 . . . . . . . . 4225 1 126 . 1 1 17 17 ALA H H 1 7.70 . . 1 . . . . . . . . 4225 1 127 . 1 1 17 17 ALA HA H 1 4.18 . . 1 . . . . . . . . 4225 1 128 . 1 1 17 17 ALA HB1 H 1 1.56 . . 1 . . . . . . . . 4225 1 129 . 1 1 17 17 ALA HB2 H 1 1.56 . . 1 . . . . . . . . 4225 1 130 . 1 1 17 17 ALA HB3 H 1 1.56 . . 1 . . . . . . . . 4225 1 131 . 1 1 17 17 ALA N N 15 121.8 . . 1 . . . . . . . . 4225 1 132 . 1 1 18 18 LYS H H 1 7.77 . . 1 . . . . . . . . 4225 1 133 . 1 1 18 18 LYS HA H 1 3.34 . . 1 . . . . . . . . 4225 1 134 . 1 1 18 18 LYS HB2 H 1 1.88 . . 1 . . . . . . . . 4225 1 135 . 1 1 18 18 LYS HB3 H 1 1.88 . . 1 . . . . . . . . 4225 1 136 . 1 1 18 18 LYS HG2 H 1 1.62 . . 2 . . . . . . . . 4225 1 137 . 1 1 18 18 LYS HG3 H 1 0.91 . . 2 . . . . . . . . 4225 1 138 . 1 1 18 18 LYS HD2 H 1 1.96 . . 1 . . . . . . . . 4225 1 139 . 1 1 18 18 LYS HD3 H 1 1.96 . . 1 . . . . . . . . 4225 1 140 . 1 1 18 18 LYS HE2 H 1 2.92 . . 2 . . . . . . . . 4225 1 141 . 1 1 18 18 LYS HE3 H 1 3.15 . . 2 . . . . . . . . 4225 1 142 . 1 1 18 18 LYS N N 15 116.6 . . 1 . . . . . . . . 4225 1 143 . 1 1 19 19 ALA H H 1 8.12 . . 1 . . . . . . . . 4225 1 144 . 1 1 19 19 ALA HA H 1 4.18 . . 1 . . . . . . . . 4225 1 145 . 1 1 19 19 ALA HB1 H 1 1.49 . . 1 . . . . . . . . 4225 1 146 . 1 1 19 19 ALA HB2 H 1 1.49 . . 1 . . . . . . . . 4225 1 147 . 1 1 19 19 ALA HB3 H 1 1.49 . . 1 . . . . . . . . 4225 1 148 . 1 1 19 19 ALA N N 15 120.4 . . 1 . . . . . . . . 4225 1 149 . 1 1 20 20 LEU H H 1 7.89 . . 1 . . . . . . . . 4225 1 150 . 1 1 20 20 LEU HA H 1 4.25 . . 1 . . . . . . . . 4225 1 151 . 1 1 20 20 LEU HB2 H 1 2.03 . . 1 . . . . . . . . 4225 1 152 . 1 1 20 20 LEU HB3 H 1 1.95 . . 1 . . . . . . . . 4225 1 153 . 1 1 20 20 LEU HG H 1 1.64 . . 1 . . . . . . . . 4225 1 154 . 1 1 20 20 LEU HD11 H 1 1.03 . . 1 . . . . . . . . 4225 1 155 . 1 1 20 20 LEU HD12 H 1 1.03 . . 1 . . . . . . . . 4225 1 156 . 1 1 20 20 LEU HD13 H 1 1.03 . . 1 . . . . . . . . 4225 1 157 . 1 1 20 20 LEU HD21 H 1 0.77 . . 1 . . . . . . . . 4225 1 158 . 1 1 20 20 LEU HD22 H 1 0.77 . . 1 . . . . . . . . 4225 1 159 . 1 1 20 20 LEU HD23 H 1 0.77 . . 1 . . . . . . . . 4225 1 160 . 1 1 20 20 LEU N N 15 121.6 . . 1 . . . . . . . . 4225 1 161 . 1 1 21 21 LEU H H 1 7.92 . . 1 . . . . . . . . 4225 1 162 . 1 1 21 21 LEU HA H 1 3.83 . . 1 . . . . . . . . 4225 1 163 . 1 1 21 21 LEU HB2 H 1 1.84 . . 1 . . . . . . . . 4225 1 164 . 1 1 21 21 LEU HB3 H 1 1.25 . . 1 . . . . . . . . 4225 1 165 . 1 1 21 21 LEU HG H 1 1.75 . . 1 . . . . . . . . 4225 1 166 . 1 1 21 21 LEU HD11 H 1 0.34 . . 1 . . . . . . . . 4225 1 167 . 1 1 21 21 LEU HD12 H 1 0.34 . . 1 . . . . . . . . 4225 1 168 . 1 1 21 21 LEU HD13 H 1 0.34 . . 1 . . . . . . . . 4225 1 169 . 1 1 21 21 LEU HD21 H 1 0.73 . . 1 . . . . . . . . 4225 1 170 . 1 1 21 21 LEU HD22 H 1 0.73 . . 1 . . . . . . . . 4225 1 171 . 1 1 21 21 LEU HD23 H 1 0.73 . . 1 . . . . . . . . 4225 1 172 . 1 1 21 21 LEU N N 15 119.0 . . 1 . . . . . . . . 4225 1 173 . 1 1 22 22 SER H H 1 9.13 . . 1 . . . . . . . . 4225 1 174 . 1 1 22 22 SER HA H 1 4.52 . . 1 . . . . . . . . 4225 1 175 . 1 1 22 22 SER HB2 H 1 4.09 . . 2 . . . . . . . . 4225 1 176 . 1 1 22 22 SER HB3 H 1 4.12 . . 2 . . . . . . . . 4225 1 177 . 1 1 22 22 SER N N 15 115.4 . . 1 . . . . . . . . 4225 1 178 . 1 1 23 23 SER H H 1 8.44 . . 1 . . . . . . . . 4225 1 179 . 1 1 23 23 SER HA H 1 4.38 . . 1 . . . . . . . . 4225 1 180 . 1 1 23 23 SER HB2 H 1 4.12 . . 2 . . . . . . . . 4225 1 181 . 1 1 23 23 SER HB3 H 1 4.16 . . 2 . . . . . . . . 4225 1 182 . 1 1 23 23 SER N N 15 119.7 . . 1 . . . . . . . . 4225 1 183 . 1 1 24 24 LYS H H 1 7.44 . . 1 . . . . . . . . 4225 1 184 . 1 1 24 24 LYS HA H 1 4.42 . . 1 . . . . . . . . 4225 1 185 . 1 1 24 24 LYS HB2 H 1 2.01 . . 1 . . . . . . . . 4225 1 186 . 1 1 24 24 LYS HB3 H 1 2.08 . . 1 . . . . . . . . 4225 1 187 . 1 1 24 24 LYS HG2 H 1 1.32 . . 1 . . . . . . . . 4225 1 188 . 1 1 24 24 LYS HG3 H 1 1.71 . . 1 . . . . . . . . 4225 1 189 . 1 1 24 24 LYS HD2 H 1 1.57 . . 1 . . . . . . . . 4225 1 190 . 1 1 24 24 LYS HD3 H 1 1.57 . . 1 . . . . . . . . 4225 1 191 . 1 1 24 24 LYS HE2 H 1 2.71 . . 2 . . . . . . . . 4225 1 192 . 1 1 24 24 LYS HE3 H 1 2.67 . . 2 . . . . . . . . 4225 1 193 . 1 1 24 24 LYS N N 15 119.2 . . 1 . . . . . . . . 4225 1 194 . 1 1 25 25 GLY H H 1 8.11 . . 1 . . . . . . . . 4225 1 195 . 1 1 25 25 GLY HA2 H 1 3.88 . . 2 . . . . . . . . 4225 1 196 . 1 1 25 25 GLY HA3 H 1 4.10 . . 2 . . . . . . . . 4225 1 197 . 1 1 25 25 GLY N N 15 107.3 . . 1 . . . . . . . . 4225 1 198 . 1 1 26 26 VAL H H 1 7.29 . . 1 . . . . . . . . 4225 1 199 . 1 1 26 26 VAL HA H 1 4.27 . . 1 . . . . . . . . 4225 1 200 . 1 1 26 26 VAL HB H 1 2.20 . . 1 . . . . . . . . 4225 1 201 . 1 1 26 26 VAL HG11 H 1 1.04 . . 1 . . . . . . . . 4225 1 202 . 1 1 26 26 VAL HG12 H 1 1.04 . . 1 . . . . . . . . 4225 1 203 . 1 1 26 26 VAL HG13 H 1 1.04 . . 1 . . . . . . . . 4225 1 204 . 1 1 26 26 VAL HG21 H 1 0.99 . . 1 . . . . . . . . 4225 1 205 . 1 1 26 26 VAL HG22 H 1 0.99 . . 1 . . . . . . . . 4225 1 206 . 1 1 26 26 VAL HG23 H 1 0.99 . . 1 . . . . . . . . 4225 1 207 . 1 1 26 26 VAL N N 15 116.6 . . 1 . . . . . . . . 4225 1 208 . 1 1 27 27 SER H H 1 8.58 . . 1 . . . . . . . . 4225 1 209 . 1 1 27 27 SER HA H 1 4.43 . . 1 . . . . . . . . 4225 1 210 . 1 1 27 27 SER HB2 H 1 3.81 . . 1 . . . . . . . . 4225 1 211 . 1 1 27 27 SER HB3 H 1 3.81 . . 1 . . . . . . . . 4225 1 212 . 1 1 27 27 SER N N 15 121.2 . . 1 . . . . . . . . 4225 1 213 . 1 1 28 28 PHE H H 1 7.52 . . 1 . . . . . . . . 4225 1 214 . 1 1 28 28 PHE HA H 1 5.10 . . 1 . . . . . . . . 4225 1 215 . 1 1 28 28 PHE HB2 H 1 2.72 . . 1 . . . . . . . . 4225 1 216 . 1 1 28 28 PHE HB3 H 1 2.72 . . 1 . . . . . . . . 4225 1 217 . 1 1 28 28 PHE HD1 H 1 6.82 . . 1 . . . . . . . . 4225 1 218 . 1 1 28 28 PHE HD2 H 1 6.82 . . 1 . . . . . . . . 4225 1 219 . 1 1 28 28 PHE HE1 H 1 7.32 . . 1 . . . . . . . . 4225 1 220 . 1 1 28 28 PHE HE2 H 1 7.32 . . 1 . . . . . . . . 4225 1 221 . 1 1 28 28 PHE HZ H 1 7.33 . . 1 . . . . . . . . 4225 1 222 . 1 1 28 28 PHE N N 15 118.2 . . 1 . . . . . . . . 4225 1 223 . 1 1 29 29 GLN H H 1 9.18 . . 1 . . . . . . . . 4225 1 224 . 1 1 29 29 GLN HA H 1 4.58 . . 1 . . . . . . . . 4225 1 225 . 1 1 29 29 GLN HB2 H 1 2.12 . . 1 . . . . . . . . 4225 1 226 . 1 1 29 29 GLN HB3 H 1 2.05 . . 1 . . . . . . . . 4225 1 227 . 1 1 29 29 GLN HG2 H 1 2.30 . . 1 . . . . . . . . 4225 1 228 . 1 1 29 29 GLN HG3 H 1 2.30 . . 1 . . . . . . . . 4225 1 229 . 1 1 29 29 GLN HE21 H 1 7.44 . . 1 . . . . . . . . 4225 1 230 . 1 1 29 29 GLN HE22 H 1 6.90 . . 1 . . . . . . . . 4225 1 231 . 1 1 29 29 GLN N N 15 120.7 . . 1 . . . . . . . . 4225 1 232 . 1 1 29 29 GLN NE2 N 15 112.0 . . 1 . . . . . . . . 4225 1 233 . 1 1 30 30 GLU H H 1 9.01 . . 1 . . . . . . . . 4225 1 234 . 1 1 30 30 GLU HA H 1 4.84 . . 1 . . . . . . . . 4225 1 235 . 1 1 30 30 GLU HB2 H 1 1.96 . . 1 . . . . . . . . 4225 1 236 . 1 1 30 30 GLU HB3 H 1 2.11 . . 1 . . . . . . . . 4225 1 237 . 1 1 30 30 GLU HG2 H 1 2.25 . . 1 . . . . . . . . 4225 1 238 . 1 1 30 30 GLU HG3 H 1 2.25 . . 1 . . . . . . . . 4225 1 239 . 1 1 30 30 GLU N N 15 127.9 . . 1 . . . . . . . . 4225 1 240 . 1 1 31 31 LEU H H 1 9.08 . . 1 . . . . . . . . 4225 1 241 . 1 1 31 31 LEU HA H 1 4.85 . . 1 . . . . . . . . 4225 1 242 . 1 1 31 31 LEU HB2 H 1 1.07 . . 1 . . . . . . . . 4225 1 243 . 1 1 31 31 LEU HB3 H 1 0.81 . . 1 . . . . . . . . 4225 1 244 . 1 1 31 31 LEU HG H 1 1.21 . . 1 . . . . . . . . 4225 1 245 . 1 1 31 31 LEU HD11 H 1 0.27 . . 1 . . . . . . . . 4225 1 246 . 1 1 31 31 LEU HD12 H 1 0.27 . . 1 . . . . . . . . 4225 1 247 . 1 1 31 31 LEU HD13 H 1 0.27 . . 1 . . . . . . . . 4225 1 248 . 1 1 31 31 LEU HD21 H 1 0.67 . . 1 . . . . . . . . 4225 1 249 . 1 1 31 31 LEU HD22 H 1 0.67 . . 1 . . . . . . . . 4225 1 250 . 1 1 31 31 LEU HD23 H 1 0.67 . . 1 . . . . . . . . 4225 1 251 . 1 1 31 31 LEU N N 15 129.4 . . 1 . . . . . . . . 4225 1 252 . 1 1 32 32 PRO HA H 1 4.86 . . 1 . . . . . . . . 4225 1 253 . 1 1 32 32 PRO HB2 H 1 2.07 . . 2 . . . . . . . . 4225 1 254 . 1 1 32 32 PRO HB3 H 1 2.41 . . 2 . . . . . . . . 4225 1 255 . 1 1 32 32 PRO HG2 H 1 2.17 . . 2 . . . . . . . . 4225 1 256 . 1 1 32 32 PRO HG3 H 1 1.84 . . 2 . . . . . . . . 4225 1 257 . 1 1 32 32 PRO HD2 H 1 3.77 . . 1 . . . . . . . . 4225 1 258 . 1 1 32 32 PRO HD3 H 1 3.58 . . 1 . . . . . . . . 4225 1 259 . 1 1 33 33 ILE H H 1 9.01 . . 1 . . . . . . . . 4225 1 260 . 1 1 33 33 ILE HA H 1 4.79 . . 1 . . . . . . . . 4225 1 261 . 1 1 33 33 ILE HB H 1 2.18 . . 1 . . . . . . . . 4225 1 262 . 1 1 33 33 ILE HG12 H 1 1.34 . . 1 . . . . . . . . 4225 1 263 . 1 1 33 33 ILE HG13 H 1 1.15 . . 1 . . . . . . . . 4225 1 264 . 1 1 33 33 ILE HG21 H 1 1.16 . . 1 . . . . . . . . 4225 1 265 . 1 1 33 33 ILE HG22 H 1 1.16 . . 1 . . . . . . . . 4225 1 266 . 1 1 33 33 ILE HG23 H 1 1.16 . . 1 . . . . . . . . 4225 1 267 . 1 1 33 33 ILE HD11 H 1 0.86 . . 1 . . . . . . . . 4225 1 268 . 1 1 33 33 ILE HD12 H 1 0.86 . . 1 . . . . . . . . 4225 1 269 . 1 1 33 33 ILE HD13 H 1 0.86 . . 1 . . . . . . . . 4225 1 270 . 1 1 33 33 ILE N N 15 114.0 . . 1 . . . . . . . . 4225 1 271 . 1 1 34 34 ASP H H 1 9.30 . . 1 . . . . . . . . 4225 1 272 . 1 1 34 34 ASP HA H 1 4.24 . . 1 . . . . . . . . 4225 1 273 . 1 1 34 34 ASP HB2 H 1 2.56 . . 1 . . . . . . . . 4225 1 274 . 1 1 34 34 ASP HB3 H 1 2.56 . . 1 . . . . . . . . 4225 1 275 . 1 1 34 34 ASP N N 15 122.3 . . 1 . . . . . . . . 4225 1 276 . 1 1 35 35 GLY H H 1 9.26 . . 1 . . . . . . . . 4225 1 277 . 1 1 35 35 GLY HA2 H 1 3.96 . . 1 . . . . . . . . 4225 1 278 . 1 1 35 35 GLY HA3 H 1 3.96 . . 1 . . . . . . . . 4225 1 279 . 1 1 35 35 GLY N N 15 113.0 . . 1 . . . . . . . . 4225 1 280 . 1 1 36 36 ASN H H 1 7.79 . . 1 . . . . . . . . 4225 1 281 . 1 1 36 36 ASN HA H 1 4.98 . . 1 . . . . . . . . 4225 1 282 . 1 1 36 36 ASN HB2 H 1 2.41 . . 2 . . . . . . . . 4225 1 283 . 1 1 36 36 ASN HB3 H 1 2.97 . . 2 . . . . . . . . 4225 1 284 . 1 1 36 36 ASN HD21 H 1 7.91 . . 1 . . . . . . . . 4225 1 285 . 1 1 36 36 ASN HD22 H 1 7.04 . . 1 . . . . . . . . 4225 1 286 . 1 1 36 36 ASN N N 15 118.2 . . 1 . . . . . . . . 4225 1 287 . 1 1 36 36 ASN ND2 N 15 112.5 . . 1 . . . . . . . . 4225 1 288 . 1 1 37 37 ALA H H 1 8.80 . . 1 . . . . . . . . 4225 1 289 . 1 1 37 37 ALA HA H 1 4.12 . . 1 . . . . . . . . 4225 1 290 . 1 1 37 37 ALA HB1 H 1 1.50 . . 1 . . . . . . . . 4225 1 291 . 1 1 37 37 ALA HB2 H 1 1.50 . . 1 . . . . . . . . 4225 1 292 . 1 1 37 37 ALA HB3 H 1 1.50 . . 1 . . . . . . . . 4225 1 293 . 1 1 37 37 ALA N N 15 127.4 . . 1 . . . . . . . . 4225 1 294 . 1 1 38 38 ALA H H 1 8.40 . . 1 . . . . . . . . 4225 1 295 . 1 1 38 38 ALA HA H 1 4.24 . . 1 . . . . . . . . 4225 1 296 . 1 1 38 38 ALA HB1 H 1 1.52 . . 1 . . . . . . . . 4225 1 297 . 1 1 38 38 ALA HB2 H 1 1.52 . . 1 . . . . . . . . 4225 1 298 . 1 1 38 38 ALA HB3 H 1 1.52 . . 1 . . . . . . . . 4225 1 299 . 1 1 38 38 ALA N N 15 120.4 . . 1 . . . . . . . . 4225 1 300 . 1 1 39 39 LYS H H 1 7.84 . . 1 . . . . . . . . 4225 1 301 . 1 1 39 39 LYS HA H 1 4.20 . . 1 . . . . . . . . 4225 1 302 . 1 1 39 39 LYS HB2 H 1 1.84 . . 2 . . . . . . . . 4225 1 303 . 1 1 39 39 LYS HB3 H 1 1.91 . . 2 . . . . . . . . 4225 1 304 . 1 1 39 39 LYS HG2 H 1 1.58 . . 1 . . . . . . . . 4225 1 305 . 1 1 39 39 LYS HG3 H 1 1.58 . . 1 . . . . . . . . 4225 1 306 . 1 1 39 39 LYS HD2 H 1 1.72 . . 1 . . . . . . . . 4225 1 307 . 1 1 39 39 LYS HD3 H 1 1.72 . . 1 . . . . . . . . 4225 1 308 . 1 1 39 39 LYS HE2 H 1 2.98 . . 1 . . . . . . . . 4225 1 309 . 1 1 39 39 LYS HE3 H 1 2.98 . . 1 . . . . . . . . 4225 1 310 . 1 1 39 39 LYS N N 15 120.7 . . 1 . . . . . . . . 4225 1 311 . 1 1 40 40 ARG H H 1 8.00 . . 1 . . . . . . . . 4225 1 312 . 1 1 40 40 ARG HA H 1 3.88 . . 1 . . . . . . . . 4225 1 313 . 1 1 40 40 ARG HB2 H 1 1.98 . . 1 . . . . . . . . 4225 1 314 . 1 1 40 40 ARG HB3 H 1 2.08 . . 1 . . . . . . . . 4225 1 315 . 1 1 40 40 ARG HG2 H 1 1.54 . . 2 . . . . . . . . 4225 1 316 . 1 1 40 40 ARG HG3 H 1 1.42 . . 2 . . . . . . . . 4225 1 317 . 1 1 40 40 ARG HD2 H 1 3.22 . . 1 . . . . . . . . 4225 1 318 . 1 1 40 40 ARG HD3 H 1 3.22 . . 1 . . . . . . . . 4225 1 319 . 1 1 40 40 ARG HE H 1 7.65 . . 1 . . . . . . . . 4225 1 320 . 1 1 40 40 ARG N N 15 119.7 . . 1 . . . . . . . . 4225 1 321 . 1 1 40 40 ARG NE N 15 85.1 . . 1 . . . . . . . . 4225 1 322 . 1 1 41 41 GLU H H 1 8.23 . . 1 . . . . . . . . 4225 1 323 . 1 1 41 41 GLU HA H 1 3.92 . . 1 . . . . . . . . 4225 1 324 . 1 1 41 41 GLU HB2 H 1 2.09 . . 2 . . . . . . . . 4225 1 325 . 1 1 41 41 GLU HB3 H 1 2.14 . . 2 . . . . . . . . 4225 1 326 . 1 1 41 41 GLU HG2 H 1 2.37 . . 2 . . . . . . . . 4225 1 327 . 1 1 41 41 GLU HG3 H 1 2.29 . . 2 . . . . . . . . 4225 1 328 . 1 1 41 41 GLU N N 15 117.9 . . 1 . . . . . . . . 4225 1 329 . 1 1 42 42 GLU H H 1 7.88 . . 1 . . . . . . . . 4225 1 330 . 1 1 42 42 GLU HA H 1 3.95 . . 1 . . . . . . . . 4225 1 331 . 1 1 42 42 GLU HB2 H 1 2.27 . . 1 . . . . . . . . 4225 1 332 . 1 1 42 42 GLU HB3 H 1 2.36 . . 1 . . . . . . . . 4225 1 333 . 1 1 42 42 GLU HG2 H 1 1.98 . . 1 . . . . . . . . 4225 1 334 . 1 1 42 42 GLU HG3 H 1 1.98 . . 1 . . . . . . . . 4225 1 335 . 1 1 42 42 GLU N N 15 120.8 . . 1 . . . . . . . . 4225 1 336 . 1 1 43 43 MET H H 1 8.02 . . 1 . . . . . . . . 4225 1 337 . 1 1 43 43 MET HA H 1 2.80 . . 1 . . . . . . . . 4225 1 338 . 1 1 43 43 MET HB2 H 1 1.40 . . 1 . . . . . . . . 4225 1 339 . 1 1 43 43 MET HB3 H 1 2.33 . . 1 . . . . . . . . 4225 1 340 . 1 1 43 43 MET HG2 H 1 1.59 . . 1 . . . . . . . . 4225 1 341 . 1 1 43 43 MET HG3 H 1 1.59 . . 1 . . . . . . . . 4225 1 342 . 1 1 43 43 MET HE1 H 1 1.68 . . 1 . . . . . . . . 4225 1 343 . 1 1 43 43 MET HE2 H 1 1.68 . . 1 . . . . . . . . 4225 1 344 . 1 1 43 43 MET HE3 H 1 1.68 . . 1 . . . . . . . . 4225 1 345 . 1 1 43 43 MET N N 15 119.6 . . 1 . . . . . . . . 4225 1 346 . 1 1 44 44 ILE H H 1 8.35 . . 1 . . . . . . . . 4225 1 347 . 1 1 44 44 ILE HA H 1 4.02 . . 1 . . . . . . . . 4225 1 348 . 1 1 44 44 ILE HB H 1 1.75 . . 1 . . . . . . . . 4225 1 349 . 1 1 44 44 ILE HG12 H 1 1.08 . . 2 . . . . . . . . 4225 1 350 . 1 1 44 44 ILE HG13 H 1 1.78 . . 2 . . . . . . . . 4225 1 351 . 1 1 44 44 ILE HG21 H 1 0.69 . . 1 . . . . . . . . 4225 1 352 . 1 1 44 44 ILE HG22 H 1 0.69 . . 1 . . . . . . . . 4225 1 353 . 1 1 44 44 ILE HG23 H 1 0.69 . . 1 . . . . . . . . 4225 1 354 . 1 1 44 44 ILE HD11 H 1 0.73 . . 1 . . . . . . . . 4225 1 355 . 1 1 44 44 ILE HD12 H 1 0.73 . . 1 . . . . . . . . 4225 1 356 . 1 1 44 44 ILE HD13 H 1 0.73 . . 1 . . . . . . . . 4225 1 357 . 1 1 44 44 ILE N N 15 123.8 . . 1 . . . . . . . . 4225 1 358 . 1 1 45 45 LYS H H 1 8.45 . . 1 . . . . . . . . 4225 1 359 . 1 1 45 45 LYS HA H 1 3.94 . . 1 . . . . . . . . 4225 1 360 . 1 1 45 45 LYS HB2 H 1 1.88 . . 1 . . . . . . . . 4225 1 361 . 1 1 45 45 LYS HB3 H 1 1.88 . . 1 . . . . . . . . 4225 1 362 . 1 1 45 45 LYS HG2 H 1 1.51 . . 2 . . . . . . . . 4225 1 363 . 1 1 45 45 LYS HG3 H 1 1.39 . . 2 . . . . . . . . 4225 1 364 . 1 1 45 45 LYS HD2 H 1 1.63 . . 1 . . . . . . . . 4225 1 365 . 1 1 45 45 LYS HD3 H 1 1.63 . . 1 . . . . . . . . 4225 1 366 . 1 1 45 45 LYS HE2 H 1 2.95 . . 1 . . . . . . . . 4225 1 367 . 1 1 45 45 LYS HE3 H 1 2.95 . . 1 . . . . . . . . 4225 1 368 . 1 1 45 45 LYS N N 15 121.9 . . 1 . . . . . . . . 4225 1 369 . 1 1 46 46 ARG H H 1 8.30 . . 1 . . . . . . . . 4225 1 370 . 1 1 46 46 ARG HA H 1 4.04 . . 1 . . . . . . . . 4225 1 371 . 1 1 46 46 ARG HB2 H 1 1.79 . . 2 . . . . . . . . 4225 1 372 . 1 1 46 46 ARG HB3 H 1 1.88 . . 2 . . . . . . . . 4225 1 373 . 1 1 46 46 ARG HG2 H 1 1.39 . . 2 . . . . . . . . 4225 1 374 . 1 1 46 46 ARG HG3 H 1 1.51 . . 2 . . . . . . . . 4225 1 375 . 1 1 46 46 ARG HD2 H 1 2.61 . . 2 . . . . . . . . 4225 1 376 . 1 1 46 46 ARG HD3 H 1 2.99 . . 2 . . . . . . . . 4225 1 377 . 1 1 46 46 ARG HE H 1 6.11 . . 1 . . . . . . . . 4225 1 378 . 1 1 46 46 ARG N N 15 115.1 . . 1 . . . . . . . . 4225 1 379 . 1 1 46 46 ARG NE N 15 82.3 . . 1 . . . . . . . . 4225 1 380 . 1 1 47 47 SER H H 1 8.20 . . 1 . . . . . . . . 4225 1 381 . 1 1 47 47 SER HA H 1 3.61 . . 1 . . . . . . . . 4225 1 382 . 1 1 47 47 SER HB2 H 1 3.46 . . 1 . . . . . . . . 4225 1 383 . 1 1 47 47 SER HB3 H 1 3.46 . . 1 . . . . . . . . 4225 1 384 . 1 1 47 47 SER HG H 1 4.81 . . 1 . . . . . . . . 4225 1 385 . 1 1 47 47 SER N N 15 110.0 . . 1 . . . . . . . . 4225 1 386 . 1 1 48 48 GLY H H 1 8.50 . . 1 . . . . . . . . 4225 1 387 . 1 1 48 48 GLY HA2 H 1 3.84 . . 2 . . . . . . . . 4225 1 388 . 1 1 48 48 GLY HA3 H 1 4.10 . . 2 . . . . . . . . 4225 1 389 . 1 1 48 48 GLY N N 15 112.0 . . 1 . . . . . . . . 4225 1 390 . 1 1 49 49 ARG H H 1 8.36 . . 1 . . . . . . . . 4225 1 391 . 1 1 49 49 ARG HA H 1 4.77 . . 1 . . . . . . . . 4225 1 392 . 1 1 49 49 ARG HB2 H 1 1.61 . . 1 . . . . . . . . 4225 1 393 . 1 1 49 49 ARG HB3 H 1 1.89 . . 1 . . . . . . . . 4225 1 394 . 1 1 49 49 ARG HG2 H 1 1.64 . . 1 . . . . . . . . 4225 1 395 . 1 1 49 49 ARG HG3 H 1 1.72 . . 1 . . . . . . . . 4225 1 396 . 1 1 49 49 ARG HD2 H 1 3.23 . . 1 . . . . . . . . 4225 1 397 . 1 1 49 49 ARG HD3 H 1 3.34 . . 1 . . . . . . . . 4225 1 398 . 1 1 49 49 ARG HE H 1 7.45 . . 1 . . . . . . . . 4225 1 399 . 1 1 49 49 ARG N N 15 119.7 . . 1 . . . . . . . . 4225 1 400 . 1 1 49 49 ARG NE N 15 84.1 . . 1 . . . . . . . . 4225 1 401 . 1 1 50 50 THR H H 1 8.14 . . 1 . . . . . . . . 4225 1 402 . 1 1 50 50 THR HA H 1 4.31 . . 1 . . . . . . . . 4225 1 403 . 1 1 50 50 THR HB H 1 4.40 . . 1 . . . . . . . . 4225 1 404 . 1 1 50 50 THR HG21 H 1 1.07 . . 1 . . . . . . . . 4225 1 405 . 1 1 50 50 THR HG22 H 1 1.07 . . 1 . . . . . . . . 4225 1 406 . 1 1 50 50 THR HG23 H 1 1.07 . . 1 . . . . . . . . 4225 1 407 . 1 1 50 50 THR N N 15 101.8 . . 1 . . . . . . . . 4225 1 408 . 1 1 51 51 THR H H 1 6.89 . . 1 . . . . . . . . 4225 1 409 . 1 1 51 51 THR HA H 1 4.77 . . 1 . . . . . . . . 4225 1 410 . 1 1 51 51 THR HB H 1 4.00 . . 1 . . . . . . . . 4225 1 411 . 1 1 51 51 THR HG21 H 1 0.91 . . 1 . . . . . . . . 4225 1 412 . 1 1 51 51 THR HG22 H 1 0.91 . . 1 . . . . . . . . 4225 1 413 . 1 1 51 51 THR HG23 H 1 0.91 . . 1 . . . . . . . . 4225 1 414 . 1 1 51 51 THR N N 15 108.3 . . 1 . . . . . . . . 4225 1 415 . 1 1 52 52 VAL H H 1 8.63 . . 1 . . . . . . . . 4225 1 416 . 1 1 52 52 VAL HA H 1 4.58 . . 1 . . . . . . . . 4225 1 417 . 1 1 52 52 VAL HB H 1 1.94 . . 1 . . . . . . . . 4225 1 418 . 1 1 52 52 VAL HG11 H 1 1.05 . . 1 . . . . . . . . 4225 1 419 . 1 1 52 52 VAL HG12 H 1 1.05 . . 1 . . . . . . . . 4225 1 420 . 1 1 52 52 VAL HG13 H 1 1.05 . . 1 . . . . . . . . 4225 1 421 . 1 1 52 52 VAL HG21 H 1 1.11 . . 1 . . . . . . . . 4225 1 422 . 1 1 52 52 VAL HG22 H 1 1.11 . . 1 . . . . . . . . 4225 1 423 . 1 1 52 52 VAL HG23 H 1 1.11 . . 1 . . . . . . . . 4225 1 424 . 1 1 52 52 VAL N N 15 115.0 . . 1 . . . . . . . . 4225 1 425 . 1 1 53 53 PRO HA H 1 5.37 . . 1 . . . . . . . . 4225 1 426 . 1 1 53 53 PRO HB2 H 1 2.02 . . 2 . . . . . . . . 4225 1 427 . 1 1 53 53 PRO HB3 H 1 2.32 . . 2 . . . . . . . . 4225 1 428 . 1 1 53 53 PRO HG2 H 1 1.84 . . 1 . . . . . . . . 4225 1 429 . 1 1 53 53 PRO HG3 H 1 1.84 . . 1 . . . . . . . . 4225 1 430 . 1 1 53 53 PRO HD2 H 1 3.16 . . 2 . . . . . . . . 4225 1 431 . 1 1 53 53 PRO HD3 H 1 4.26 . . 2 . . . . . . . . 4225 1 432 . 1 1 54 54 GLN H H 1 7.33 . . 1 . . . . . . . . 4225 1 433 . 1 1 54 54 GLN HA H 1 4.94 . . 1 . . . . . . . . 4225 1 434 . 1 1 54 54 GLN HB2 H 1 1.83 . . 1 . . . . . . . . 4225 1 435 . 1 1 54 54 GLN HB3 H 1 2.11 . . 1 . . . . . . . . 4225 1 436 . 1 1 54 54 GLN HG2 H 1 2.24 . . 2 . . . . . . . . 4225 1 437 . 1 1 54 54 GLN HG3 H 1 3.14 . . 2 . . . . . . . . 4225 1 438 . 1 1 54 54 GLN HE21 H 1 7.95 . . 1 . . . . . . . . 4225 1 439 . 1 1 54 54 GLN HE22 H 1 6.06 . . 1 . . . . . . . . 4225 1 440 . 1 1 54 54 GLN N N 15 112.5 . . 1 . . . . . . . . 4225 1 441 . 1 1 54 54 GLN NE2 N 15 114.0 . . 1 . . . . . . . . 4225 1 442 . 1 1 55 55 ILE H H 1 9.05 . . 1 . . . . . . . . 4225 1 443 . 1 1 55 55 ILE HA H 1 5.17 . . 1 . . . . . . . . 4225 1 444 . 1 1 55 55 ILE HB H 1 1.50 . . 1 . . . . . . . . 4225 1 445 . 1 1 55 55 ILE HG12 H 1 1.45 . . 2 . . . . . . . . 4225 1 446 . 1 1 55 55 ILE HG13 H 1 1.00 . . 2 . . . . . . . . 4225 1 447 . 1 1 55 55 ILE HG21 H 1 0.76 . . 1 . . . . . . . . 4225 1 448 . 1 1 55 55 ILE HG22 H 1 0.76 . . 1 . . . . . . . . 4225 1 449 . 1 1 55 55 ILE HG23 H 1 0.76 . . 1 . . . . . . . . 4225 1 450 . 1 1 55 55 ILE HD11 H 1 0.80 . . 1 . . . . . . . . 4225 1 451 . 1 1 55 55 ILE HD12 H 1 0.80 . . 1 . . . . . . . . 4225 1 452 . 1 1 55 55 ILE HD13 H 1 0.80 . . 1 . . . . . . . . 4225 1 453 . 1 1 55 55 ILE N N 15 123.7 . . 1 . . . . . . . . 4225 1 454 . 1 1 56 56 PHE H H 1 9.44 . . 1 . . . . . . . . 4225 1 455 . 1 1 56 56 PHE HA H 1 5.40 . . 1 . . . . . . . . 4225 1 456 . 1 1 56 56 PHE HB2 H 1 3.06 . . 1 . . . . . . . . 4225 1 457 . 1 1 56 56 PHE HB3 H 1 2.69 . . 1 . . . . . . . . 4225 1 458 . 1 1 56 56 PHE HD1 H 1 7.11 . . 1 . . . . . . . . 4225 1 459 . 1 1 56 56 PHE HD2 H 1 7.11 . . 1 . . . . . . . . 4225 1 460 . 1 1 56 56 PHE HE1 H 1 7.24 . . 1 . . . . . . . . 4225 1 461 . 1 1 56 56 PHE HE2 H 1 7.24 . . 1 . . . . . . . . 4225 1 462 . 1 1 56 56 PHE HZ H 1 6.51 . . 1 . . . . . . . . 4225 1 463 . 1 1 56 56 PHE N N 15 126.9 . . 1 . . . . . . . . 4225 1 464 . 1 1 57 57 ILE H H 1 8.95 . . 1 . . . . . . . . 4225 1 465 . 1 1 57 57 ILE HA H 1 4.75 . . 1 . . . . . . . . 4225 1 466 . 1 1 57 57 ILE HB H 1 1.62 . . 1 . . . . . . . . 4225 1 467 . 1 1 57 57 ILE HG12 H 1 0.97 . . 1 . . . . . . . . 4225 1 468 . 1 1 57 57 ILE HG13 H 1 1.49 . . 1 . . . . . . . . 4225 1 469 . 1 1 57 57 ILE HG21 H 1 0.77 . . 1 . . . . . . . . 4225 1 470 . 1 1 57 57 ILE HG22 H 1 0.77 . . 1 . . . . . . . . 4225 1 471 . 1 1 57 57 ILE HG23 H 1 0.77 . . 1 . . . . . . . . 4225 1 472 . 1 1 57 57 ILE HD11 H 1 0.61 . . 1 . . . . . . . . 4225 1 473 . 1 1 57 57 ILE HD12 H 1 0.61 . . 1 . . . . . . . . 4225 1 474 . 1 1 57 57 ILE HD13 H 1 0.61 . . 1 . . . . . . . . 4225 1 475 . 1 1 57 57 ILE N N 15 119.7 . . 1 . . . . . . . . 4225 1 476 . 1 1 58 58 ASP H H 1 9.96 . . 1 . . . . . . . . 4225 1 477 . 1 1 58 58 ASP HA H 1 4.56 . . 1 . . . . . . . . 4225 1 478 . 1 1 58 58 ASP HB2 H 1 2.78 . . 1 . . . . . . . . 4225 1 479 . 1 1 58 58 ASP HB3 H 1 3.02 . . 1 . . . . . . . . 4225 1 480 . 1 1 58 58 ASP N N 15 131.2 . . 1 . . . . . . . . 4225 1 481 . 1 1 59 59 ALA H H 1 9.34 . . 1 . . . . . . . . 4225 1 482 . 1 1 59 59 ALA HA H 1 3.76 . . 1 . . . . . . . . 4225 1 483 . 1 1 59 59 ALA HB1 H 1 1.64 . . 1 . . . . . . . . 4225 1 484 . 1 1 59 59 ALA HB2 H 1 1.64 . . 1 . . . . . . . . 4225 1 485 . 1 1 59 59 ALA HB3 H 1 1.64 . . 1 . . . . . . . . 4225 1 486 . 1 1 59 59 ALA N N 15 114.0 . . 1 . . . . . . . . 4225 1 487 . 1 1 60 60 GLN H H 1 8.35 . . 1 . . . . . . . . 4225 1 488 . 1 1 60 60 GLN HA H 1 4.59 . . 1 . . . . . . . . 4225 1 489 . 1 1 60 60 GLN HB2 H 1 2.20 . . 1 . . . . . . . . 4225 1 490 . 1 1 60 60 GLN HB3 H 1 2.20 . . 1 . . . . . . . . 4225 1 491 . 1 1 60 60 GLN HG2 H 1 2.41 . . 1 . . . . . . . . 4225 1 492 . 1 1 60 60 GLN HG3 H 1 2.35 . . 1 . . . . . . . . 4225 1 493 . 1 1 60 60 GLN HE21 H 1 7.55 . . 1 . . . . . . . . 4225 1 494 . 1 1 60 60 GLN HE22 H 1 6.86 . . 1 . . . . . . . . 4225 1 495 . 1 1 60 60 GLN N N 15 120.8 . . 1 . . . . . . . . 4225 1 496 . 1 1 60 60 GLN NE2 N 15 111.9 . . 1 . . . . . . . . 4225 1 497 . 1 1 61 61 HIS H H 1 9.26 . . 1 . . . . . . . . 4225 1 498 . 1 1 61 61 HIS HA H 1 3.91 . . 1 . . . . . . . . 4225 1 499 . 1 1 61 61 HIS HB2 H 1 3.03 . . 2 . . . . . . . . 4225 1 500 . 1 1 61 61 HIS HB3 H 1 3.12 . . 2 . . . . . . . . 4225 1 501 . 1 1 61 61 HIS HD2 H 1 5.69 . . 1 . . . . . . . . 4225 1 502 . 1 1 61 61 HIS HE1 H 1 7.34 . . 1 . . . . . . . . 4225 1 503 . 1 1 61 61 HIS N N 15 125.9 . . 1 . . . . . . . . 4225 1 504 . 1 1 62 62 ILE H H 1 8.42 . . 1 . . . . . . . . 4225 1 505 . 1 1 62 62 ILE HA H 1 3.90 . . 1 . . . . . . . . 4225 1 506 . 1 1 62 62 ILE HB H 1 1.58 . . 1 . . . . . . . . 4225 1 507 . 1 1 62 62 ILE HG12 H 1 1.50 . . 1 . . . . . . . . 4225 1 508 . 1 1 62 62 ILE HG13 H 1 0.95 . . 1 . . . . . . . . 4225 1 509 . 1 1 62 62 ILE HG21 H 1 0.55 . . 1 . . . . . . . . 4225 1 510 . 1 1 62 62 ILE HG22 H 1 0.55 . . 1 . . . . . . . . 4225 1 511 . 1 1 62 62 ILE HG23 H 1 0.55 . . 1 . . . . . . . . 4225 1 512 . 1 1 62 62 ILE HD11 H 1 0.50 . . 1 . . . . . . . . 4225 1 513 . 1 1 62 62 ILE HD12 H 1 0.50 . . 1 . . . . . . . . 4225 1 514 . 1 1 62 62 ILE HD13 H 1 0.50 . . 1 . . . . . . . . 4225 1 515 . 1 1 62 62 ILE N N 15 128.8 . . 1 . . . . . . . . 4225 1 516 . 1 1 63 63 GLY H H 1 6.17 . . 1 . . . . . . . . 4225 1 517 . 1 1 63 63 GLY HA2 H 1 4.63 . . 2 . . . . . . . . 4225 1 518 . 1 1 63 63 GLY HA3 H 1 3.14 . . 2 . . . . . . . . 4225 1 519 . 1 1 63 63 GLY N N 15 102.8 . . 1 . . . . . . . . 4225 1 520 . 1 1 64 64 GLY H H 1 8.84 . . 1 . . . . . . . . 4225 1 521 . 1 1 64 64 GLY HA2 H 1 4.62 . . 2 . . . . . . . . 4225 1 522 . 1 1 64 64 GLY HA3 H 1 3.69 . . 2 . . . . . . . . 4225 1 523 . 1 1 64 64 GLY N N 15 108.9 . . 1 . . . . . . . . 4225 1 524 . 1 1 65 65 TYR H H 1 9.76 . . 1 . . . . . . . . 4225 1 525 . 1 1 65 65 TYR HA H 1 3.90 . . 1 . . . . . . . . 4225 1 526 . 1 1 65 65 TYR HB2 H 1 3.27 . . 1 . . . . . . . . 4225 1 527 . 1 1 65 65 TYR HB3 H 1 3.48 . . 1 . . . . . . . . 4225 1 528 . 1 1 65 65 TYR HD1 H 1 6.97 . . 1 . . . . . . . . 4225 1 529 . 1 1 65 65 TYR HD2 H 1 6.97 . . 1 . . . . . . . . 4225 1 530 . 1 1 65 65 TYR HE1 H 1 6.66 . . 1 . . . . . . . . 4225 1 531 . 1 1 65 65 TYR HE2 H 1 6.66 . . 1 . . . . . . . . 4225 1 532 . 1 1 65 65 TYR N N 15 122.8 . . 1 . . . . . . . . 4225 1 533 . 1 1 66 66 ASP H H 1 9.86 . . 1 . . . . . . . . 4225 1 534 . 1 1 66 66 ASP HA H 1 3.94 . . 1 . . . . . . . . 4225 1 535 . 1 1 66 66 ASP HB2 H 1 2.44 . . 1 . . . . . . . . 4225 1 536 . 1 1 66 66 ASP HB3 H 1 2.61 . . 1 . . . . . . . . 4225 1 537 . 1 1 66 66 ASP N N 15 119.7 . . 1 . . . . . . . . 4225 1 538 . 1 1 67 67 ASP H H 1 7.17 . . 1 . . . . . . . . 4225 1 539 . 1 1 67 67 ASP HA H 1 4.28 . . 1 . . . . . . . . 4225 1 540 . 1 1 67 67 ASP HB2 H 1 2.50 . . 1 . . . . . . . . 4225 1 541 . 1 1 67 67 ASP HB3 H 1 2.60 . . 1 . . . . . . . . 4225 1 542 . 1 1 67 67 ASP N N 15 117.7 . . 1 . . . . . . . . 4225 1 543 . 1 1 68 68 LEU H H 1 8.08 . . 1 . . . . . . . . 4225 1 544 . 1 1 68 68 LEU HA H 1 3.65 . . 1 . . . . . . . . 4225 1 545 . 1 1 68 68 LEU HB2 H 1 1.29 . . 1 . . . . . . . . 4225 1 546 . 1 1 68 68 LEU HB3 H 1 2.03 . . 1 . . . . . . . . 4225 1 547 . 1 1 68 68 LEU HG H 1 1.55 . . 1 . . . . . . . . 4225 1 548 . 1 1 68 68 LEU HD11 H 1 0.82 . . 1 . . . . . . . . 4225 1 549 . 1 1 68 68 LEU HD12 H 1 0.82 . . 1 . . . . . . . . 4225 1 550 . 1 1 68 68 LEU HD13 H 1 0.82 . . 1 . . . . . . . . 4225 1 551 . 1 1 68 68 LEU HD21 H 1 0.91 . . 1 . . . . . . . . 4225 1 552 . 1 1 68 68 LEU HD22 H 1 0.91 . . 1 . . . . . . . . 4225 1 553 . 1 1 68 68 LEU HD23 H 1 0.91 . . 1 . . . . . . . . 4225 1 554 . 1 1 68 68 LEU N N 15 123.4 . . 1 . . . . . . . . 4225 1 555 . 1 1 69 69 TYR H H 1 8.97 . . 1 . . . . . . . . 4225 1 556 . 1 1 69 69 TYR HA H 1 3.62 . . 1 . . . . . . . . 4225 1 557 . 1 1 69 69 TYR HB2 H 1 2.27 . . 1 . . . . . . . . 4225 1 558 . 1 1 69 69 TYR HB3 H 1 2.59 . . 1 . . . . . . . . 4225 1 559 . 1 1 69 69 TYR HD1 H 1 6.99 . . 1 . . . . . . . . 4225 1 560 . 1 1 69 69 TYR HD2 H 1 6.99 . . 1 . . . . . . . . 4225 1 561 . 1 1 69 69 TYR HE1 H 1 6.80 . . 1 . . . . . . . . 4225 1 562 . 1 1 69 69 TYR HE2 H 1 6.80 . . 1 . . . . . . . . 4225 1 563 . 1 1 69 69 TYR N N 15 118.7 . . 1 . . . . . . . . 4225 1 564 . 1 1 70 70 ALA H H 1 7.91 . . 1 . . . . . . . . 4225 1 565 . 1 1 70 70 ALA HA H 1 3.92 . . 1 . . . . . . . . 4225 1 566 . 1 1 70 70 ALA HB1 H 1 1.46 . . 1 . . . . . . . . 4225 1 567 . 1 1 70 70 ALA HB2 H 1 1.46 . . 1 . . . . . . . . 4225 1 568 . 1 1 70 70 ALA HB3 H 1 1.46 . . 1 . . . . . . . . 4225 1 569 . 1 1 70 70 ALA N N 15 120.1 . . 1 . . . . . . . . 4225 1 570 . 1 1 71 71 LEU H H 1 7.72 . . 1 . . . . . . . . 4225 1 571 . 1 1 71 71 LEU HA H 1 3.94 . . 1 . . . . . . . . 4225 1 572 . 1 1 71 71 LEU HB2 H 1 1.53 . . 1 . . . . . . . . 4225 1 573 . 1 1 71 71 LEU HB3 H 1 1.78 . . 1 . . . . . . . . 4225 1 574 . 1 1 71 71 LEU HG H 1 1.13 . . 1 . . . . . . . . 4225 1 575 . 1 1 71 71 LEU HD11 H 1 0.76 . . 1 . . . . . . . . 4225 1 576 . 1 1 71 71 LEU HD12 H 1 0.76 . . 1 . . . . . . . . 4225 1 577 . 1 1 71 71 LEU HD13 H 1 0.76 . . 1 . . . . . . . . 4225 1 578 . 1 1 71 71 LEU HD21 H 1 0.82 . . 1 . . . . . . . . 4225 1 579 . 1 1 71 71 LEU HD22 H 1 0.82 . . 1 . . . . . . . . 4225 1 580 . 1 1 71 71 LEU HD23 H 1 0.82 . . 1 . . . . . . . . 4225 1 581 . 1 1 71 71 LEU N N 15 118.8 . . 1 . . . . . . . . 4225 1 582 . 1 1 72 72 ASP H H 1 8.03 . . 1 . . . . . . . . 4225 1 583 . 1 1 72 72 ASP HA H 1 4.36 . . 1 . . . . . . . . 4225 1 584 . 1 1 72 72 ASP HB2 H 1 2.44 . . 1 . . . . . . . . 4225 1 585 . 1 1 72 72 ASP HB3 H 1 2.48 . . 1 . . . . . . . . 4225 1 586 . 1 1 72 72 ASP N N 15 118.6 . . 1 . . . . . . . . 4225 1 587 . 1 1 73 73 ALA H H 1 8.57 . . 1 . . . . . . . . 4225 1 588 . 1 1 73 73 ALA HA H 1 3.93 . . 1 . . . . . . . . 4225 1 589 . 1 1 73 73 ALA HB1 H 1 1.20 . . 1 . . . . . . . . 4225 1 590 . 1 1 73 73 ALA HB2 H 1 1.20 . . 1 . . . . . . . . 4225 1 591 . 1 1 73 73 ALA HB3 H 1 1.20 . . 1 . . . . . . . . 4225 1 592 . 1 1 73 73 ALA N N 15 122.3 . . 1 . . . . . . . . 4225 1 593 . 1 1 74 74 ARG H H 1 7.23 . . 1 . . . . . . . . 4225 1 594 . 1 1 74 74 ARG HA H 1 4.63 . . 1 . . . . . . . . 4225 1 595 . 1 1 74 74 ARG HB2 H 1 1.78 . . 1 . . . . . . . . 4225 1 596 . 1 1 74 74 ARG HB3 H 1 2.01 . . 1 . . . . . . . . 4225 1 597 . 1 1 74 74 ARG HG2 H 1 1.98 . . 2 . . . . . . . . 4225 1 598 . 1 1 74 74 ARG HG3 H 1 1.52 . . 2 . . . . . . . . 4225 1 599 . 1 1 74 74 ARG HD2 H 1 3.14 . . 1 . . . . . . . . 4225 1 600 . 1 1 74 74 ARG HD3 H 1 3.14 . . 1 . . . . . . . . 4225 1 601 . 1 1 74 74 ARG HE H 1 7.32 . . 1 . . . . . . . . 4225 1 602 . 1 1 74 74 ARG N N 15 112.5 . . 1 . . . . . . . . 4225 1 603 . 1 1 74 74 ARG NE N 15 84.7 . . 1 . . . . . . . . 4225 1 604 . 1 1 75 75 GLY H H 1 8.18 . . 1 . . . . . . . . 4225 1 605 . 1 1 75 75 GLY HA2 H 1 4.02 . . 2 . . . . . . . . 4225 1 606 . 1 1 75 75 GLY HA3 H 1 4.12 . . 2 . . . . . . . . 4225 1 607 . 1 1 75 75 GLY N N 15 110.5 . . 1 . . . . . . . . 4225 1 608 . 1 1 76 76 GLY H H 1 8.34 . . 1 . . . . . . . . 4225 1 609 . 1 1 76 76 GLY HA2 H 1 4.23 . . 1 . . . . . . . . 4225 1 610 . 1 1 76 76 GLY HA3 H 1 3.43 . . 1 . . . . . . . . 4225 1 611 . 1 1 76 76 GLY N N 15 104.1 . . 1 . . . . . . . . 4225 1 612 . 1 1 77 77 LEU H H 1 7.93 . . 1 . . . . . . . . 4225 1 613 . 1 1 77 77 LEU HA H 1 4.44 . . 1 . . . . . . . . 4225 1 614 . 1 1 77 77 LEU HB2 H 1 0.98 . . 1 . . . . . . . . 4225 1 615 . 1 1 77 77 LEU HB3 H 1 2.09 . . 1 . . . . . . . . 4225 1 616 . 1 1 77 77 LEU HG H 1 1.44 . . 1 . . . . . . . . 4225 1 617 . 1 1 77 77 LEU HD11 H 1 0.75 . . 1 . . . . . . . . 4225 1 618 . 1 1 77 77 LEU HD12 H 1 0.75 . . 1 . . . . . . . . 4225 1 619 . 1 1 77 77 LEU HD13 H 1 0.75 . . 1 . . . . . . . . 4225 1 620 . 1 1 77 77 LEU HD21 H 1 0.80 . . 1 . . . . . . . . 4225 1 621 . 1 1 77 77 LEU HD22 H 1 0.80 . . 1 . . . . . . . . 4225 1 622 . 1 1 77 77 LEU HD23 H 1 0.80 . . 1 . . . . . . . . 4225 1 623 . 1 1 77 77 LEU N N 15 121.8 . . 1 . . . . . . . . 4225 1 624 . 1 1 78 78 ASP H H 1 8.62 . . 1 . . . . . . . . 4225 1 625 . 1 1 78 78 ASP HA H 1 4.37 . . 1 . . . . . . . . 4225 1 626 . 1 1 78 78 ASP HB2 H 1 2.56 . . 1 . . . . . . . . 4225 1 627 . 1 1 78 78 ASP HB3 H 1 2.60 . . 1 . . . . . . . . 4225 1 628 . 1 1 78 78 ASP N N 15 119.7 . . 1 . . . . . . . . 4225 1 629 . 1 1 79 79 PRO HA H 1 4.31 . . 1 . . . . . . . . 4225 1 630 . 1 1 79 79 PRO HB2 H 1 1.72 . . 1 . . . . . . . . 4225 1 631 . 1 1 79 79 PRO HB3 H 1 2.36 . . 1 . . . . . . . . 4225 1 632 . 1 1 79 79 PRO HG2 H 1 2.00 . . 1 . . . . . . . . 4225 1 633 . 1 1 79 79 PRO HG3 H 1 2.00 . . 1 . . . . . . . . 4225 1 634 . 1 1 79 79 PRO HD2 H 1 3.30 . . 1 . . . . . . . . 4225 1 635 . 1 1 79 79 PRO HD3 H 1 3.52 . . 1 . . . . . . . . 4225 1 636 . 1 1 80 80 LEU H H 1 7.43 . . 1 . . . . . . . . 4225 1 637 . 1 1 80 80 LEU HA H 1 4.24 . . 1 . . . . . . . . 4225 1 638 . 1 1 80 80 LEU HB2 H 1 1.50 . . 2 . . . . . . . . 4225 1 639 . 1 1 80 80 LEU HB3 H 1 1.98 . . 2 . . . . . . . . 4225 1 640 . 1 1 80 80 LEU HG H 1 1.89 . . 1 . . . . . . . . 4225 1 641 . 1 1 80 80 LEU HD11 H 1 0.90 . . 1 . . . . . . . . 4225 1 642 . 1 1 80 80 LEU HD12 H 1 0.90 . . 1 . . . . . . . . 4225 1 643 . 1 1 80 80 LEU HD13 H 1 0.90 . . 1 . . . . . . . . 4225 1 644 . 1 1 80 80 LEU HD21 H 1 0.84 . . 1 . . . . . . . . 4225 1 645 . 1 1 80 80 LEU HD22 H 1 0.84 . . 1 . . . . . . . . 4225 1 646 . 1 1 80 80 LEU HD23 H 1 0.84 . . 1 . . . . . . . . 4225 1 647 . 1 1 80 80 LEU N N 15 113.5 . . 1 . . . . . . . . 4225 1 648 . 1 1 81 81 LEU H H 1 7.39 . . 1 . . . . . . . . 4225 1 649 . 1 1 81 81 LEU HA H 1 4.25 . . 1 . . . . . . . . 4225 1 650 . 1 1 81 81 LEU HB2 H 1 1.84 . . 1 . . . . . . . . 4225 1 651 . 1 1 81 81 LEU HB3 H 1 1.65 . . 1 . . . . . . . . 4225 1 652 . 1 1 81 81 LEU HG H 1 1.79 . . 1 . . . . . . . . 4225 1 653 . 1 1 81 81 LEU HD11 H 1 0.68 . . 2 . . . . . . . . 4225 1 654 . 1 1 81 81 LEU HD12 H 1 0.68 . . 2 . . . . . . . . 4225 1 655 . 1 1 81 81 LEU HD13 H 1 0.68 . . 2 . . . . . . . . 4225 1 656 . 1 1 81 81 LEU HD21 H 1 0.79 . . 2 . . . . . . . . 4225 1 657 . 1 1 81 81 LEU HD22 H 1 0.79 . . 2 . . . . . . . . 4225 1 658 . 1 1 81 81 LEU HD23 H 1 0.79 . . 2 . . . . . . . . 4225 1 659 . 1 1 81 81 LEU N N 15 116.0 . . 1 . . . . . . . . 4225 1 660 . 1 1 82 82 LYS H H 1 7.05 . . 1 . . . . . . . . 4225 1 661 . 1 1 82 82 LYS HA H 1 4.06 . . 1 . . . . . . . . 4225 1 662 . 1 1 82 82 LYS HB2 H 1 1.74 . . 2 . . . . . . . . 4225 1 663 . 1 1 82 82 LYS HB3 H 1 1.81 . . 2 . . . . . . . . 4225 1 664 . 1 1 82 82 LYS HG2 H 1 1.43 . . 1 . . . . . . . . 4225 1 665 . 1 1 82 82 LYS HG3 H 1 1.43 . . 1 . . . . . . . . 4225 1 666 . 1 1 82 82 LYS HD2 H 1 1.67 . . 1 . . . . . . . . 4225 1 667 . 1 1 82 82 LYS HD3 H 1 1.67 . . 1 . . . . . . . . 4225 1 668 . 1 1 82 82 LYS HE2 H 1 2.98 . . 1 . . . . . . . . 4225 1 669 . 1 1 82 82 LYS HE3 H 1 2.98 . . 1 . . . . . . . . 4225 1 670 . 1 1 82 82 LYS N N 15 124.3 . . 1 . . . . . . . . 4225 1 671 . 1 1 83 83 GSH HA1 H 1 3.32 . . 1 . . . . . . . . 4225 1 672 . 1 1 83 83 GSH HB11 H 1 1.90 . . 1 . . . . . . . . 4225 1 673 . 1 1 83 83 GSH HB12 H 1 0.65 . . 1 . . . . . . . . 4225 1 674 . 1 1 83 83 GSH HG11 H 1 2.67 . . 1 . . . . . . . . 4225 1 675 . 1 1 83 83 GSH HG12 H 1 2.35 . . 1 . . . . . . . . 4225 1 676 . 1 1 83 83 GSH HN2 H 1 9.58 . . 1 . . . . . . . . 4225 1 677 . 1 1 83 83 GSH HA2 H 1 5.00 . . 1 . . . . . . . . 4225 1 678 . 1 1 83 83 GSH HB21 H 1 2.97 . . 1 . . . . . . . . 4225 1 679 . 1 1 83 83 GSH HB22 H 1 4.04 . . 1 . . . . . . . . 4225 1 680 . 1 1 83 83 GSH HN3 H 1 8.65 . . 1 . . . . . . . . 4225 1 681 . 1 1 83 83 GSH HA31 H 1 3.60 . . 2 . . . . . . . . 4225 1 682 . 1 1 83 83 GSH HA32 H 1 4.00 . . 2 . . . . . . . . 4225 1 stop_ save_