data_4229 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4229 _Entry.Title ; Artificial Fe8S8 ferredoxin: the D13C variant of Bacillus schlegelii Fe7S8 ferredoxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-08-20 _Entry.Accession_date 1998-08-20 _Entry.Last_release_date 1998-08-20 _Entry.Original_release_date 1998-08-20 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _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.ORCID _Entry_author.Entry_ID 1 S. Aono . . . . 4229 2 D. Bentrop . . . . 4229 3 I. Bertini . . . . 4229 4 G. Cosenza . . . . 4229 5 C. Luchinat . . . . 4229 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 4229 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 586 4229 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 . . 2000-05-01 . original BMRB . 4229 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4229 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99089613 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution structure of an artficial Fe8S8 ferredoxin: the D13C variant of Bacillus schlegelii Fe7S8 ferredoxin" ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full 'European Journal of Biochemistry' _Citation.Journal_volume 258 _Citation.Journal_issue 2 _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 502 _Citation.Page_last 514 _Citation.Year 1998 _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 S. Aono . . . . 4229 1 2 D. Bentrop . . . . 4229 1 3 I. Bertini . . . . 4229 1 4 G. Cosenza . . . . 4229 1 5 C. Luchinat . . . . 4229 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'electron transport' 4229 1 'iron-sulfur protein' 4229 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Fe8S8_Fd _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Fe8S8_Fd _Assembly.Entry_ID 4229 _Assembly.ID 1 _Assembly.Name 'Fe8S8 Fd' _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 yes _Assembly.Thiol_state 'all other 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 4229 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 'Fe8S8 Fd' 1 $Fe8S8_Fd . . . native . . . . . 4229 1 2 'FeS4, cluster 1' 2 $entity_SF4 . . . native . . . . . 4229 1 3 'FeS4, cluster 2' 2 $entity_SF4 . . . native . . . . . 4229 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 coordinative single . 1 . 1 CYS 8 8 SG . 2 . 2 SF4 1 1 FE . . . . . . . . . . 4229 1 2 coordinative single . 1 . 1 CYS 13 13 SG . 2 . 2 SF4 1 1 FE . . . . . . . . . . 4229 1 3 coordinative single . 1 . 1 CYS 16 16 SG . 2 . 2 SF4 1 1 FE . . . . . . . . . . 4229 1 4 coordinative single . 1 . 1 CYS 49 49 SG . 2 . 2 SF4 1 1 FE . . . . . . . . . . 4229 1 5 coordinative single . 1 . 1 CYS 20 20 SG . 3 . 2 SF4 1 1 FE . . . . . . . . . . 4229 1 6 coordinative single . 1 . 1 CYS 39 39 SG . 3 . 2 SF4 1 1 FE . . . . . . . . . . 4229 1 7 coordinative single . 1 . 1 CYS 42 42 SG . 3 . 2 SF4 1 1 FE . . . . . . . . . . 4229 1 8 coordinative single . 1 . 1 CYS 45 45 SG . 3 . 2 SF4 1 1 FE . . . . . . . . . . 4229 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Fd abbreviation 4229 1 'Fe8S8 Fd' system 4229 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'The exact physiological function of the wild-type protein is not known.' 4229 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Fe8S8_Fd _Entity.Sf_category entity _Entity.Sf_framecode Fe8S8_Fd _Entity.Entry_ID 4229 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ferredoxin _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 ; AYVITEPCIGTKCASCVEVC PVDCIHEGEDQYYIDPDVCI DCGACEAVCPVSAIYHEDFV PEEWKSYIQKNRDFFKK ; _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 77 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _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 . _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 D13C variant 4229 1 Fd abbreviation 4229 1 ferredoxin common 4229 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 1 ALA . 4229 1 2 2 TYR . 4229 1 3 3 VAL . 4229 1 4 4 ILE . 4229 1 5 5 THR . 4229 1 6 6 GLU . 4229 1 7 7 PRO . 4229 1 8 8 CYS . 4229 1 9 9 ILE . 4229 1 10 10 GLY . 4229 1 11 11 THR . 4229 1 12 12 LYS . 4229 1 13 13 CYS . 4229 1 14 14 ALA . 4229 1 15 15 SER . 4229 1 16 16 CYS . 4229 1 17 17 VAL . 4229 1 18 18 GLU . 4229 1 19 19 VAL . 4229 1 20 20 CYS . 4229 1 21 21 PRO . 4229 1 22 22 VAL . 4229 1 23 23 ASP . 4229 1 24 24 CYS . 4229 1 25 25 ILE . 4229 1 26 26 HIS . 4229 1 27 27 GLU . 4229 1 28 28 GLY . 4229 1 29 29 GLU . 4229 1 30 30 ASP . 4229 1 31 31 GLN . 4229 1 32 32 TYR . 4229 1 33 33 TYR . 4229 1 34 34 ILE . 4229 1 35 35 ASP . 4229 1 36 36 PRO . 4229 1 37 37 ASP . 4229 1 38 38 VAL . 4229 1 39 39 CYS . 4229 1 40 40 ILE . 4229 1 41 41 ASP . 4229 1 42 42 CYS . 4229 1 43 43 GLY . 4229 1 44 44 ALA . 4229 1 45 45 CYS . 4229 1 46 46 GLU . 4229 1 47 47 ALA . 4229 1 48 48 VAL . 4229 1 49 49 CYS . 4229 1 50 50 PRO . 4229 1 51 51 VAL . 4229 1 52 52 SER . 4229 1 53 53 ALA . 4229 1 54 54 ILE . 4229 1 55 55 TYR . 4229 1 56 56 HIS . 4229 1 57 57 GLU . 4229 1 58 58 ASP . 4229 1 59 59 PHE . 4229 1 60 60 VAL . 4229 1 61 61 PRO . 4229 1 62 62 GLU . 4229 1 63 63 GLU . 4229 1 64 64 TRP . 4229 1 65 65 LYS . 4229 1 66 66 SER . 4229 1 67 67 TYR . 4229 1 68 68 ILE . 4229 1 69 69 GLN . 4229 1 70 70 LYS . 4229 1 71 71 ASN . 4229 1 72 72 ARG . 4229 1 73 73 ASP . 4229 1 74 74 PHE . 4229 1 75 75 PHE . 4229 1 76 76 LYS . 4229 1 77 77 LYS . 4229 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 4229 1 . TYR 2 2 4229 1 . VAL 3 3 4229 1 . ILE 4 4 4229 1 . THR 5 5 4229 1 . GLU 6 6 4229 1 . PRO 7 7 4229 1 . CYS 8 8 4229 1 . ILE 9 9 4229 1 . GLY 10 10 4229 1 . THR 11 11 4229 1 . LYS 12 12 4229 1 . CYS 13 13 4229 1 . ALA 14 14 4229 1 . SER 15 15 4229 1 . CYS 16 16 4229 1 . VAL 17 17 4229 1 . GLU 18 18 4229 1 . VAL 19 19 4229 1 . CYS 20 20 4229 1 . PRO 21 21 4229 1 . VAL 22 22 4229 1 . ASP 23 23 4229 1 . CYS 24 24 4229 1 . ILE 25 25 4229 1 . HIS 26 26 4229 1 . GLU 27 27 4229 1 . GLY 28 28 4229 1 . GLU 29 29 4229 1 . ASP 30 30 4229 1 . GLN 31 31 4229 1 . TYR 32 32 4229 1 . TYR 33 33 4229 1 . ILE 34 34 4229 1 . ASP 35 35 4229 1 . PRO 36 36 4229 1 . ASP 37 37 4229 1 . VAL 38 38 4229 1 . CYS 39 39 4229 1 . ILE 40 40 4229 1 . ASP 41 41 4229 1 . CYS 42 42 4229 1 . GLY 43 43 4229 1 . ALA 44 44 4229 1 . CYS 45 45 4229 1 . GLU 46 46 4229 1 . ALA 47 47 4229 1 . VAL 48 48 4229 1 . CYS 49 49 4229 1 . PRO 50 50 4229 1 . VAL 51 51 4229 1 . SER 52 52 4229 1 . ALA 53 53 4229 1 . ILE 54 54 4229 1 . TYR 55 55 4229 1 . HIS 56 56 4229 1 . GLU 57 57 4229 1 . ASP 58 58 4229 1 . PHE 59 59 4229 1 . VAL 60 60 4229 1 . PRO 61 61 4229 1 . GLU 62 62 4229 1 . GLU 63 63 4229 1 . TRP 64 64 4229 1 . LYS 65 65 4229 1 . SER 66 66 4229 1 . TYR 67 67 4229 1 . ILE 68 68 4229 1 . GLN 69 69 4229 1 . LYS 70 70 4229 1 . ASN 71 71 4229 1 . ARG 72 72 4229 1 . ASP 73 73 4229 1 . PHE 74 74 4229 1 . PHE 75 75 4229 1 . LYS 76 76 4229 1 . LYS 77 77 4229 1 stop_ save_ save_entity_SF4 _Entity.Sf_category entity _Entity.Sf_framecode entity_SF4 _Entity.Entry_ID 4229 _Entity.ID 2 _Entity.BMRB_code SF4 _Entity.Name 'IRON/SULFUR CLUSTER' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID SF4 _Entity.Nonpolymer_comp_label $chem_comp_SF4 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 351.640 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'IRON/SULFUR CLUSTER' BMRB 4229 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'IRON/SULFUR CLUSTER' BMRB 4229 2 SF4 'Three letter code' 4229 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 SF4 $chem_comp_SF4 4229 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4229 _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 $Fe8S8_Fd . 1484 organism . 'Bacillus schlegelii' . . . Eubacteria . Bacillus schlegelii . . . . . . . 43741 . . . . . 4229 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 4229 _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 $Fe8S8_Fd . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli 'JM 109' . . plasmid . . 'pKKFd D13C' . . . 4229 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SF4 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SF4 _Chem_comp.Entry_ID 4229 _Chem_comp.ID SF4 _Chem_comp.Provenance PDB _Chem_comp.Name 'IRON/SULFUR CLUSTER' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code SF4 _Chem_comp.PDB_code SF4 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces FS4 _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code SF4 _Chem_comp.Number_atoms_all 8 _Chem_comp.Number_atoms_nh 8 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/4Fe.4S/rFe4S4/c1-5-2-6(1)4-7(1)3(5)8(2)4 _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 'Fe4 S4' _Chem_comp.Formula_weight 351.640 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/4Fe.4S/rFe4S4/c1-5-2-6(1)4-7(1)3(5)8(2)4 InChI InChI 1.02b 4229 SF4 LJBDFODJNLIPKO-VKOJMFJBAC InChIKey InChI 1.02b 4229 SF4 S1|2[Fe]|3S|4[Fe]1|S5[Fe]|4S|3[Fe]|25 SMILES CACTVS 3.341 4229 SF4 S1|2[Fe]|3S|4[Fe]1|S5[Fe]|4S|3[Fe]|25 SMILES_CANONICAL CACTVS 3.341 4229 SF4 [S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45 SMILES 'OpenEye OEToolkits' 1.5.0 4229 SF4 [S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4229 SF4 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 FE1 FE1 FE1 FE1 . FE . . N 0 . . . 0 no no . . . . 40.971 . -0.019 . 22.669 . -0.156 1.184 1.474 1 . 4229 SF4 FE2 FE2 FE2 FE2 . FE . . N 0 . . . 0 no no . . . . 39.556 . 2.319 . 22.804 . 1.455 -1.182 0.289 2 . 4229 SF4 FE3 FE3 FE3 FE3 . FE . . N 0 . . . 0 no no . . . . 42.077 . 2.161 . 23.861 . 0.302 0.999 -1.584 3 . 4229 SF4 FE4 FE4 FE4 FE4 . FE . . N 0 . . . 0 no no . . . . 41.784 . 2.135 . 21.145 . -1.601 -1.001 -0.180 4 . 4229 SF4 S1 S1 S1 S1 . S . . N 0 . . . 1 no no . . . . 41.280 . 3.945 . 22.608 . 0.156 -1.184 -1.474 5 . 4229 SF4 S2 S2 S2 S2 . S . . N 0 . . . 1 no no . . . . 43.172 . 0.784 . 22.346 . -1.455 1.182 -0.289 6 . 4229 SF4 S3 S3 S3 S3 . S . . N 0 . . . 1 no no . . . . 39.722 . 0.875 . 20.827 . -0.302 -0.999 1.584 7 . 4229 SF4 S4 S4 S4 S4 . S . . N 0 . . . 1 no no . . . . 40.141 . 1.060 . 24.575 . 1.601 1.001 0.180 8 . 4229 SF4 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 FE1 S2 no N 1 . 4229 SF4 2 . SING FE1 S3 no N 2 . 4229 SF4 3 . SING FE1 S4 no N 3 . 4229 SF4 4 . SING FE2 S1 no N 4 . 4229 SF4 5 . SING FE2 S3 no N 5 . 4229 SF4 6 . SING FE2 S4 no N 6 . 4229 SF4 7 . SING FE3 S1 no N 7 . 4229 SF4 8 . SING FE3 S2 no N 8 . 4229 SF4 9 . SING FE3 S4 no N 9 . 4229 SF4 10 . SING FE4 S1 no N 10 . 4229 SF4 11 . SING FE4 S2 no N 11 . 4229 SF4 12 . SING FE4 S3 no N 12 . 4229 SF4 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4229 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; The sample was exchanged into D2O solution by ultrafiltration (Centrikon-3 tube) before the spectra were collected. ; _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 ferredoxin . . . 1 $Fe8S8_Fd . . . 2 3.3 mM . . . . 4229 1 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 4229 _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' 20 . mM 4229 1 pH 6.5 0.1 n/a 4229 1 pressure 1 . atm 4229 1 temperature 300 0.5 K 4229 1 stop_ save_ save_sample_cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_2 _Sample_condition_list.Entry_ID 4229 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 4229 2 pH 6.5 0.1 n/a 4229 2 pressure 1 . atm 4229 2 temperature 282 0.5 K 4229 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 4229 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 4229 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 4229 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4229 _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_1 Bruker Avance . 500 . . . 4229 1 2 NMR_spectrometer_2 Bruker Avance . 600 . . . 4229 1 3 NMR_spectrometer_3 Bruker Avance . 800 . . . 4229 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 4229 _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 NOESY . . . . . . . . . . . 1 $sample_1 . . . . . . . . . . . . . . . . . . . . . . . . . . 4229 1 2 DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . . . . . . . . . . . . . . . . . . . . . . . . 4229 1 3 TOCSY . . . . . . . . . . . 1 $sample_1 . . . . . . . . . . . . . . . . . . . . . . . . . . 4229 1 4 1D-NOE . . . . . . . . . . . 1 $sample_1 . . . . . . . . . . . . . . . . . . . . . . . . . . 4229 1 stop_ 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 4229 _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 . . . . . 4229 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_assignment_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_one _Assigned_chem_shift_list.Entry_ID 4229 _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 ; A second set of slightly shifted resonances corresponding to a thermodynamically less stable conformational species was observed for a total of 34 amino acids (3,5-7,9,17-19,21,23,25-28,30,31, 33-35,47,48,54-59,63,64,67,71-74). Several unassogned signals were also observed. ; _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 . 4229 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 4.13 0.02 . 1 . . . . . . . . 4229 1 2 . 1 1 1 1 ALA HB1 H 1 1.55 0.02 . 1 . . . . . . . . 4229 1 3 . 1 1 1 1 ALA HB2 H 1 1.55 0.02 . 1 . . . . . . . . 4229 1 4 . 1 1 1 1 ALA HB3 H 1 1.55 0.02 . 1 . . . . . . . . 4229 1 5 . 1 1 2 2 TYR HA H 1 5.06 0.02 . 1 . . . . . . . . 4229 1 6 . 1 1 2 2 TYR HB2 H 1 2.51 0.02 . 2 . . . . . . . . 4229 1 7 . 1 1 2 2 TYR HB3 H 1 3.38 0.02 . 2 . . . . . . . . 4229 1 8 . 1 1 2 2 TYR HD2 H 1 6.63 0.02 . 3 . . . . . . . . 4229 1 9 . 1 1 2 2 TYR HE1 H 1 7.10 0.02 . 3 . . . . . . . . 4229 1 10 . 1 1 3 3 VAL H H 1 8.93 0.02 . 1 . . . . . . . . 4229 1 11 . 1 1 3 3 VAL HA H 1 4.11 0.02 . 1 . . . . . . . . 4229 1 12 . 1 1 3 3 VAL HB H 1 1.91 0.02 . 2 . . . . . . . . 4229 1 13 . 1 1 3 3 VAL HG11 H 1 0.87 0.02 . 2 . . . . . . . . 4229 1 14 . 1 1 3 3 VAL HG12 H 1 0.87 0.02 . 2 . . . . . . . . 4229 1 15 . 1 1 3 3 VAL HG13 H 1 0.87 0.02 . 2 . . . . . . . . 4229 1 16 . 1 1 4 4 ILE H H 1 7.51 0.02 . 1 . . . . . . . . 4229 1 17 . 1 1 4 4 ILE HA H 1 4.42 0.02 . 1 . . . . . . . . 4229 1 18 . 1 1 4 4 ILE HB H 1 2.66 0.02 . 2 . . . . . . . . 4229 1 19 . 1 1 5 5 THR H H 1 8.54 0.02 . 1 . . . . . . . . 4229 1 20 . 1 1 5 5 THR HA H 1 4.06 0.02 . 1 . . . . . . . . 4229 1 21 . 1 1 5 5 THR HB H 1 3.29 0.02 . 2 . . . . . . . . 4229 1 22 . 1 1 5 5 THR HG21 H 1 1.35 0.02 . 1 . . . . . . . . 4229 1 23 . 1 1 5 5 THR HG22 H 1 1.35 0.02 . 1 . . . . . . . . 4229 1 24 . 1 1 5 5 THR HG23 H 1 1.35 0.02 . 1 . . . . . . . . 4229 1 25 . 1 1 6 6 GLU HA H 1 3.32 0.02 . 1 . . . . . . . . 4229 1 26 . 1 1 6 6 GLU HB2 H 1 0.742 0.02 . 2 . . . . . . . . 4229 1 27 . 1 1 6 6 GLU HG2 H 1 2.181 0.02 . 2 . . . . . . . . 4229 1 28 . 1 1 6 6 GLU HG3 H 1 1.932 0.02 . 2 . . . . . . . . 4229 1 29 . 1 1 7 7 PRO HA H 1 4.33 0.02 . 1 . . . . . . . . 4229 1 30 . 1 1 7 7 PRO HB2 H 1 2.31 0.02 . 1 . . . . . . . . 4229 1 31 . 1 1 7 7 PRO HB3 H 1 1.17 0.02 . 1 . . . . . . . . 4229 1 32 . 1 1 7 7 PRO HG2 H 1 1.93 0.02 . 2 . . . . . . . . 4229 1 33 . 1 1 7 7 PRO HD2 H 1 2.85 0.02 . 2 . . . . . . . . 4229 1 34 . 1 1 8 8 CYS H H 1 7.32 0.02 . 1 . . . . . . . . 4229 1 35 . 1 1 8 8 CYS HA H 1 5.48 0.02 . 1 . . . . . . . . 4229 1 36 . 1 1 8 8 CYS HB2 H 1 8.481 0.02 . 2 . . . . . . . . 4229 1 37 . 1 1 8 8 CYS HB3 H 1 10.12 0.02 . 2 . . . . . . . . 4229 1 38 . 1 1 9 9 ILE H H 1 7.93 0.02 . 1 . . . . . . . . 4229 1 39 . 1 1 9 9 ILE HA H 1 4.26 0.02 . 2 . . . . . . . . 4229 1 40 . 1 1 9 9 ILE HB H 1 1.94 0.02 . 2 . . . . . . . . 4229 1 41 . 1 1 9 9 ILE HG12 H 1 1.52 0.02 . 2 . . . . . . . . 4229 1 42 . 1 1 9 9 ILE HG13 H 1 1.04 0.02 . 2 . . . . . . . . 4229 1 43 . 1 1 9 9 ILE HG21 H 1 0.93 0.02 . 1 . . . . . . . . 4229 1 44 . 1 1 9 9 ILE HG22 H 1 0.93 0.02 . 1 . . . . . . . . 4229 1 45 . 1 1 9 9 ILE HG23 H 1 0.93 0.02 . 1 . . . . . . . . 4229 1 46 . 1 1 9 9 ILE HD11 H 1 0.78 0.02 . 1 . . . . . . . . 4229 1 47 . 1 1 9 9 ILE HD12 H 1 0.78 0.02 . 1 . . . . . . . . 4229 1 48 . 1 1 9 9 ILE HD13 H 1 0.78 0.02 . 1 . . . . . . . . 4229 1 49 . 1 1 10 10 GLY H H 1 9.13 0.02 . 1 . . . . . . . . 4229 1 50 . 1 1 10 10 GLY HA2 H 1 4.34 0.02 . 2 . . . . . . . . 4229 1 51 . 1 1 10 10 GLY HA3 H 1 3.66 0.02 . 2 . . . . . . . . 4229 1 52 . 1 1 11 11 THR H H 1 8.83 0.02 . 1 . . . . . . . . 4229 1 53 . 1 1 11 11 THR HA H 1 4.17 0.02 . 1 . . . . . . . . 4229 1 54 . 1 1 11 11 THR HB H 1 3.84 0.02 . 2 . . . . . . . . 4229 1 55 . 1 1 11 11 THR HG21 H 1 0.90 0.02 . 1 . . . . . . . . 4229 1 56 . 1 1 11 11 THR HG22 H 1 0.90 0.02 . 1 . . . . . . . . 4229 1 57 . 1 1 11 11 THR HG23 H 1 0.90 0.02 . 1 . . . . . . . . 4229 1 58 . 1 1 12 12 LYS HB2 H 1 1.54 0.02 . 2 . . . . . . . . 4229 1 59 . 1 1 12 12 LYS HB3 H 1 1.46 0.02 . 2 . . . . . . . . 4229 1 60 . 1 1 12 12 LYS HG2 H 1 1.72 0.02 . 2 . . . . . . . . 4229 1 61 . 1 1 12 12 LYS HG3 H 1 1.90 0.02 . 2 . . . . . . . . 4229 1 62 . 1 1 12 12 LYS HD2 H 1 3.01 0.02 . 2 . . . . . . . . 4229 1 63 . 1 1 12 12 LYS HE2 H 1 3.76 0.02 . 2 . . . . . . . . 4229 1 64 . 1 1 12 12 LYS HZ1 H 1 7.10 0.02 . 2 . . . . . . . . 4229 1 65 . 1 1 12 12 LYS HZ2 H 1 7.10 0.02 . 2 . . . . . . . . 4229 1 66 . 1 1 12 12 LYS HZ3 H 1 7.10 0.02 . 2 . . . . . . . . 4229 1 67 . 1 1 13 13 CYS HA H 1 9.66 0.02 . 1 . . . . . . . . 4229 1 68 . 1 1 13 13 CYS HB2 H 1 10.00 0.02 . 2 . . . . . . . . 4229 1 69 . 1 1 13 13 CYS HB3 H 1 16.10 0.02 . 2 . . . . . . . . 4229 1 70 . 1 1 14 14 ALA HA H 1 3.00 0.02 . 2 . . . . . . . . 4229 1 71 . 1 1 15 15 SER H H 1 7.48 0.02 . 2 . . . . . . . . 4229 1 72 . 1 1 15 15 SER HA H 1 4.17 0.02 . 2 . . . . . . . . 4229 1 73 . 1 1 15 15 SER HB2 H 1 4.031 0.02 . 2 . . . . . . . . 4229 1 74 . 1 1 15 15 SER HB3 H 1 3.842 0.02 . 2 . . . . . . . . 4229 1 75 . 1 1 16 16 CYS HA H 1 6.72 0.02 . 2 . . . . . . . . 4229 1 76 . 1 1 16 16 CYS HB2 H 1 15.90 0.02 . 2 . . . . . . . . 4229 1 77 . 1 1 16 16 CYS HB3 H 1 4.232 0.02 . 2 . . . . . . . . 4229 1 78 . 1 1 17 17 VAL HA H 1 4.92 0.02 . 2 . . . . . . . . 4229 1 79 . 1 1 17 17 VAL HB H 1 2.85 0.02 . 2 . . . . . . . . 4229 1 80 . 1 1 17 17 VAL HG11 H 1 1.03 0.02 . 2 . . . . . . . . 4229 1 81 . 1 1 17 17 VAL HG12 H 1 1.03 0.02 . 2 . . . . . . . . 4229 1 82 . 1 1 17 17 VAL HG13 H 1 1.03 0.02 . 2 . . . . . . . . 4229 1 83 . 1 1 17 17 VAL HG21 H 1 0.91 0.02 . 2 . . . . . . . . 4229 1 84 . 1 1 17 17 VAL HG22 H 1 0.91 0.02 . 2 . . . . . . . . 4229 1 85 . 1 1 17 17 VAL HG23 H 1 0.91 0.02 . 2 . . . . . . . . 4229 1 86 . 1 1 18 18 GLU H H 1 6.97 0.02 . 2 . . . . . . . . 4229 1 87 . 1 1 18 18 GLU HA H 1 4.10 0.02 . 2 . . . . . . . . 4229 1 88 . 1 1 18 18 GLU HB2 H 1 2.101 0.02 . 2 . . . . . . . . 4229 1 89 . 1 1 18 18 GLU HG2 H 1 2.34 0.02 . 2 . . . . . . . . 4229 1 90 . 1 1 18 18 GLU HG3 H 1 2.26 0.02 . 2 . . . . . . . . 4229 1 91 . 1 1 19 19 VAL H H 1 6.68 0.02 . 2 . . . . . . . . 4229 1 92 . 1 1 19 19 VAL HA H 1 4.46 0.02 . 2 . . . . . . . . 4229 1 93 . 1 1 19 19 VAL HB H 1 2.15 0.02 . 2 . . . . . . . . 4229 1 94 . 1 1 19 19 VAL HG11 H 1 0.71 0.02 . 2 . . . . . . . . 4229 1 95 . 1 1 19 19 VAL HG12 H 1 0.71 0.02 . 2 . . . . . . . . 4229 1 96 . 1 1 19 19 VAL HG13 H 1 0.71 0.02 . 2 . . . . . . . . 4229 1 97 . 1 1 19 19 VAL HG21 H 1 0.26 0.02 . 2 . . . . . . . . 4229 1 98 . 1 1 19 19 VAL HG22 H 1 0.26 0.02 . 2 . . . . . . . . 4229 1 99 . 1 1 19 19 VAL HG23 H 1 0.26 0.02 . 2 . . . . . . . . 4229 1 100 . 1 1 20 20 CYS H H 1 7.12 0.02 . 2 . . . . . . . . 4229 1 101 . 1 1 20 20 CYS HA H 1 4.98 0.02 . 2 . . . . . . . . 4229 1 102 . 1 1 20 20 CYS HB2 H 1 5.481 0.02 . 2 . . . . . . . . 4229 1 103 . 1 1 20 20 CYS HB3 H 1 11.06 0.02 . 2 . . . . . . . . 4229 1 104 . 1 1 21 21 PRO HA H 1 5.11 0.02 . 2 . . . . . . . . 4229 1 105 . 1 1 21 21 PRO HB2 H 1 2.362 0.02 . 2 . . . . . . . . 4229 1 106 . 1 1 21 21 PRO HG2 H 1 1.58 0.02 . 2 . . . . . . . . 4229 1 107 . 1 1 21 21 PRO HD2 H 1 3.60 0.02 . 2 . . . . . . . . 4229 1 108 . 1 1 23 23 ASP H H 1 7.45 0.02 . 2 . . . . . . . . 4229 1 109 . 1 1 23 23 ASP HA H 1 4.38 0.02 . 2 . . . . . . . . 4229 1 110 . 1 1 23 23 ASP HB2 H 1 2.94 0.02 . 2 . . . . . . . . 4229 1 111 . 1 1 23 23 ASP HB3 H 1 2.53 0.02 . 2 . . . . . . . . 4229 1 112 . 1 1 24 24 CYS HA H 1 6.20 0.02 . 2 . . . . . . . . 4229 1 113 . 1 1 24 24 CYS HB2 H 1 4.96 0.02 . 2 . . . . . . . . 4229 1 114 . 1 1 24 24 CYS HB3 H 1 2.30 0.02 . 2 . . . . . . . . 4229 1 115 . 1 1 25 25 ILE H H 1 8.00 0.02 . 2 . . . . . . . . 4229 1 116 . 1 1 25 25 ILE HA H 1 5.28 0.02 . 2 . . . . . . . . 4229 1 117 . 1 1 25 25 ILE HB H 1 1.82 0.02 . 2 . . . . . . . . 4229 1 118 . 1 1 25 25 ILE HG21 H 1 0.99 0.02 . 1 . . . . . . . . 4229 1 119 . 1 1 25 25 ILE HG22 H 1 0.99 0.02 . 1 . . . . . . . . 4229 1 120 . 1 1 25 25 ILE HG23 H 1 0.99 0.02 . 1 . . . . . . . . 4229 1 121 . 1 1 26 26 HIS H H 1 9.77 0.02 . 2 . . . . . . . . 4229 1 122 . 1 1 26 26 HIS HA H 1 5.08 0.02 . 2 . . . . . . . . 4229 1 123 . 1 1 26 26 HIS HB2 H 1 3.191 0.02 . 2 . . . . . . . . 4229 1 124 . 1 1 26 26 HIS HB3 H 1 3.662 0.02 . 2 . . . . . . . . 4229 1 125 . 1 1 26 26 HIS HD1 H 1 7.26 0.02 . 2 . . . . . . . . 4229 1 126 . 1 1 27 27 GLU H H 1 9.22 0.02 . 2 . . . . . . . . 4229 1 127 . 1 1 27 27 GLU HA H 1 2.84 0.02 . 2 . . . . . . . . 4229 1 128 . 1 1 27 27 GLU HB2 H 1 1.291 0.02 . 2 . . . . . . . . 4229 1 129 . 1 1 27 27 GLU HB3 H 1 1.912 0.02 . 2 . . . . . . . . 4229 1 130 . 1 1 27 27 GLU HG2 H 1 1.601 0.02 . 2 . . . . . . . . 4229 1 131 . 1 1 27 27 GLU HG3 H 1 2.232 0.02 . 2 . . . . . . . . 4229 1 132 . 1 1 28 28 GLY H H 1 7.76 0.02 . 2 . . . . . . . . 4229 1 133 . 1 1 28 28 GLY HA2 H 1 4.94 0.02 . 2 . . . . . . . . 4229 1 134 . 1 1 28 28 GLY HA3 H 1 3.81 0.02 . 2 . . . . . . . . 4229 1 135 . 1 1 29 29 GLU H H 1 9.15 0.02 . 2 . . . . . . . . 4229 1 136 . 1 1 29 29 GLU HA H 1 3.96 0.02 . 2 . . . . . . . . 4229 1 137 . 1 1 29 29 GLU HB2 H 1 2.04 0.02 . 2 . . . . . . . . 4229 1 138 . 1 1 29 29 GLU HG2 H 1 2.33 0.02 . 2 . . . . . . . . 4229 1 139 . 1 1 29 29 GLU HG3 H 1 2.26 0.02 . 2 . . . . . . . . 4229 1 140 . 1 1 30 30 ASP H H 1 8.89 0.02 . 2 . . . . . . . . 4229 1 141 . 1 1 30 30 ASP HA H 1 4.54 0.02 . 2 . . . . . . . . 4229 1 142 . 1 1 30 30 ASP HB2 H 1 2.86 0.02 . 2 . . . . . . . . 4229 1 143 . 1 1 30 30 ASP HB3 H 1 2.66 0.02 . 2 . . . . . . . . 4229 1 144 . 1 1 31 31 GLN H H 1 7.21 0.02 . 2 . . . . . . . . 4229 1 145 . 1 1 31 31 GLN HA H 1 4.53 0.02 . 2 . . . . . . . . 4229 1 146 . 1 1 31 31 GLN HB2 H 1 2.041 0.02 . 2 . . . . . . . . 4229 1 147 . 1 1 31 31 GLN HB3 H 1 1.652 0.02 . 2 . . . . . . . . 4229 1 148 . 1 1 31 31 GLN HG2 H 1 1.45 0.02 . 2 . . . . . . . . 4229 1 149 . 1 1 31 31 GLN HG3 H 1 0.55 0.02 . 2 . . . . . . . . 4229 1 150 . 1 1 31 31 GLN HE21 H 1 5.632 0.02 . 2 . . . . . . . . 4229 1 151 . 1 1 31 31 GLN HE22 H 1 7.201 0.02 . 2 . . . . . . . . 4229 1 152 . 1 1 32 32 TYR H H 1 7.70 0.02 . 2 . . . . . . . . 4229 1 153 . 1 1 32 32 TYR HA H 1 5.36 0.02 . 2 . . . . . . . . 4229 1 154 . 1 1 32 32 TYR HB2 H 1 2.651 0.02 . 2 . . . . . . . . 4229 1 155 . 1 1 32 32 TYR HB3 H 1 1.202 0.02 . 2 . . . . . . . . 4229 1 156 . 1 1 32 32 TYR HH H 1 6.44 0.02 . 2 . . . . . . . . 4229 1 157 . 1 1 33 33 TYR H H 1 8.98 0.02 . 2 . . . . . . . . 4229 1 158 . 1 1 33 33 TYR HA H 1 5.01 0.02 . 2 . . . . . . . . 4229 1 159 . 1 1 33 33 TYR HB2 H 1 2.291 0.02 . 2 . . . . . . . . 4229 1 160 . 1 1 33 33 TYR HB3 H 1 3.012 0.02 . 2 . . . . . . . . 4229 1 161 . 1 1 33 33 TYR HD1 H 1 6.18 0.02 . 2 . . . . . . . . 4229 1 162 . 1 1 33 33 TYR HE1 H 1 6.25 0.02 . 2 . . . . . . . . 4229 1 163 . 1 1 33 33 TYR HH H 1 5.52 0.02 . 2 . . . . . . . . 4229 1 164 . 1 1 34 34 ILE H H 1 9.09 0.02 . 2 . . . . . . . . 4229 1 165 . 1 1 34 34 ILE HA H 1 5.01 0.02 . 2 . . . . . . . . 4229 1 166 . 1 1 34 34 ILE HB H 1 2.40 0.02 . 2 . . . . . . . . 4229 1 167 . 1 1 34 34 ILE HG21 H 1 2.20 0.02 . 1 . . . . . . . . 4229 1 168 . 1 1 34 34 ILE HG22 H 1 2.20 0.02 . 1 . . . . . . . . 4229 1 169 . 1 1 34 34 ILE HG23 H 1 2.20 0.02 . 1 . . . . . . . . 4229 1 170 . 1 1 35 35 ASP H H 1 8.39 0.02 . 2 . . . . . . . . 4229 1 171 . 1 1 35 35 ASP HA H 1 4.23 0.02 . 2 . . . . . . . . 4229 1 172 . 1 1 35 35 ASP HB2 H 1 2.541 0.02 . 2 . . . . . . . . 4229 1 173 . 1 1 35 35 ASP HB3 H 1 1.032 0.02 . 2 . . . . . . . . 4229 1 174 . 1 1 36 36 PRO HA H 1 4.23 0.02 . 2 . . . . . . . . 4229 1 175 . 1 1 36 36 PRO HB2 H 1 2.081 0.02 . 2 . . . . . . . . 4229 1 176 . 1 1 36 36 PRO HB3 H 1 2.392 0.02 . 2 . . . . . . . . 4229 1 177 . 1 1 36 36 PRO HG2 H 1 1.961 0.02 . 2 . . . . . . . . 4229 1 178 . 1 1 36 36 PRO HG3 H 1 2.002 0.02 . 2 . . . . . . . . 4229 1 179 . 1 1 36 36 PRO HD2 H 1 4.18 0.02 . 2 . . . . . . . . 4229 1 180 . 1 1 36 36 PRO HD3 H 1 4.57 0.02 . 2 . . . . . . . . 4229 1 181 . 1 1 37 37 ASP H H 1 8.12 0.02 . 2 . . . . . . . . 4229 1 182 . 1 1 37 37 ASP HA H 1 4.70 0.02 . 2 . . . . . . . . 4229 1 183 . 1 1 37 37 ASP HB2 H 1 2.60 0.02 . 2 . . . . . . . . 4229 1 184 . 1 1 37 37 ASP HB3 H 1 2.74 0.02 . 2 . . . . . . . . 4229 1 185 . 1 1 38 38 VAL H H 1 6.95 0.02 . 2 . . . . . . . . 4229 1 186 . 1 1 38 38 VAL HA H 1 4.02 0.02 . 2 . . . . . . . . 4229 1 187 . 1 1 38 38 VAL HB H 1 1.51 0.02 . 2 . . . . . . . . 4229 1 188 . 1 1 38 38 VAL HG11 H 1 0.75 0.02 . 2 . . . . . . . . 4229 1 189 . 1 1 38 38 VAL HG12 H 1 0.75 0.02 . 2 . . . . . . . . 4229 1 190 . 1 1 38 38 VAL HG13 H 1 0.75 0.02 . 2 . . . . . . . . 4229 1 191 . 1 1 38 38 VAL HG21 H 1 0.90 0.02 . 2 . . . . . . . . 4229 1 192 . 1 1 38 38 VAL HG22 H 1 0.90 0.02 . 2 . . . . . . . . 4229 1 193 . 1 1 38 38 VAL HG23 H 1 0.90 0.02 . 2 . . . . . . . . 4229 1 194 . 1 1 39 39 CYS H H 1 7.41 0.02 . 2 . . . . . . . . 4229 1 195 . 1 1 39 39 CYS HB2 H 1 8.551 0.02 . 2 . . . . . . . . 4229 1 196 . 1 1 39 39 CYS HB3 H 1 10.77 0.02 . 2 . . . . . . . . 4229 1 197 . 1 1 40 40 ILE HA H 1 5.21 0.02 . 2 . . . . . . . . 4229 1 198 . 1 1 40 40 ILE HB H 1 2.72 0.02 . 2 . . . . . . . . 4229 1 199 . 1 1 40 40 ILE HG21 H 1 1.10 0.02 . 1 . . . . . . . . 4229 1 200 . 1 1 40 40 ILE HG22 H 1 1.10 0.02 . 1 . . . . . . . . 4229 1 201 . 1 1 40 40 ILE HG23 H 1 1.10 0.02 . 1 . . . . . . . . 4229 1 202 . 1 1 41 41 ASP HA H 1 5.24 0.02 . 2 . . . . . . . . 4229 1 203 . 1 1 41 41 ASP HB2 H 1 3.392 0.02 . 2 . . . . . . . . 4229 1 204 . 1 1 41 41 ASP HB3 H 1 3.061 0.02 . 2 . . . . . . . . 4229 1 205 . 1 1 42 42 CYS HA H 1 9.25 0.02 . 2 . . . . . . . . 4229 1 206 . 1 1 42 42 CYS HB2 H 1 9.401 0.02 . 2 . . . . . . . . 4229 1 207 . 1 1 42 42 CYS HB3 H 1 15.30 0.02 . 2 . . . . . . . . 4229 1 208 . 1 1 43 43 GLY H H 1 8.08 0.02 . 2 . . . . . . . . 4229 1 209 . 1 1 43 43 GLY HA2 H 1 4.36 0.02 . 2 . . . . . . . . 4229 1 210 . 1 1 43 43 GLY HA3 H 1 4.25 0.02 . 2 . . . . . . . . 4229 1 211 . 1 1 45 45 CYS HA H 1 6.85 0.02 . 2 . . . . . . . . 4229 1 212 . 1 1 45 45 CYS HB2 H 1 15.00 0.02 . 2 . . . . . . . . 4229 1 213 . 1 1 45 45 CYS HB3 H 1 4.922 0.02 . 2 . . . . . . . . 4229 1 214 . 1 1 46 46 GLU H H 1 8.42 0.02 . 2 . . . . . . . . 4229 1 215 . 1 1 46 46 GLU HA H 1 3.55 0.02 . 2 . . . . . . . . 4229 1 216 . 1 1 46 46 GLU HB2 H 1 2.08 0.02 . 2 . . . . . . . . 4229 1 217 . 1 1 46 46 GLU HB3 H 1 1.84 0.02 . 2 . . . . . . . . 4229 1 218 . 1 1 46 46 GLU HG2 H 1 2.25 0.02 . 2 . . . . . . . . 4229 1 219 . 1 1 47 47 ALA H H 1 6.89 0.02 . 2 . . . . . . . . 4229 1 220 . 1 1 47 47 ALA HA H 1 4.14 0.02 . 2 . . . . . . . . 4229 1 221 . 1 1 47 47 ALA HB1 H 1 1.35 0.02 . 1 . . . . . . . . 4229 1 222 . 1 1 47 47 ALA HB2 H 1 1.35 0.02 . 1 . . . . . . . . 4229 1 223 . 1 1 47 47 ALA HB3 H 1 1.35 0.02 . 1 . . . . . . . . 4229 1 224 . 1 1 48 48 VAL H H 1 6.68 0.02 . 2 . . . . . . . . 4229 1 225 . 1 1 48 48 VAL HA H 1 4.37 0.02 . 2 . . . . . . . . 4229 1 226 . 1 1 48 48 VAL HB H 1 2.12 0.02 . 2 . . . . . . . . 4229 1 227 . 1 1 48 48 VAL HG11 H 1 0.39 0.02 . 2 . . . . . . . . 4229 1 228 . 1 1 48 48 VAL HG12 H 1 0.39 0.02 . 2 . . . . . . . . 4229 1 229 . 1 1 48 48 VAL HG13 H 1 0.39 0.02 . 2 . . . . . . . . 4229 1 230 . 1 1 48 48 VAL HG21 H 1 0.68 0.02 . 2 . . . . . . . . 4229 1 231 . 1 1 48 48 VAL HG22 H 1 0.68 0.02 . 2 . . . . . . . . 4229 1 232 . 1 1 48 48 VAL HG23 H 1 0.68 0.02 . 2 . . . . . . . . 4229 1 233 . 1 1 49 49 CYS HA H 1 3.90 0.02 . 2 . . . . . . . . 4229 1 234 . 1 1 49 49 CYS HB2 H 1 9.001 0.02 . 2 . . . . . . . . 4229 1 235 . 1 1 49 49 CYS HB3 H 1 13.15 0.02 . 2 . . . . . . . . 4229 1 236 . 1 1 50 50 PRO HD2 H 1 3.35 0.02 . 2 . . . . . . . . 4229 1 237 . 1 1 51 51 VAL HA H 1 3.27 0.02 . 2 . . . . . . . . 4229 1 238 . 1 1 51 51 VAL HB H 1 1.20 0.02 . 2 . . . . . . . . 4229 1 239 . 1 1 51 51 VAL HG11 H 1 0.86 0.02 . 2 . . . . . . . . 4229 1 240 . 1 1 51 51 VAL HG12 H 1 0.86 0.02 . 2 . . . . . . . . 4229 1 241 . 1 1 51 51 VAL HG13 H 1 0.86 0.02 . 2 . . . . . . . . 4229 1 242 . 1 1 51 51 VAL HG21 H 1 0.94 0.02 . 2 . . . . . . . . 4229 1 243 . 1 1 51 51 VAL HG22 H 1 0.94 0.02 . 2 . . . . . . . . 4229 1 244 . 1 1 51 51 VAL HG23 H 1 0.94 0.02 . 2 . . . . . . . . 4229 1 245 . 1 1 52 52 SER H H 1 7.46 0.02 . 2 . . . . . . . . 4229 1 246 . 1 1 52 52 SER HA H 1 4.36 0.02 . 2 . . . . . . . . 4229 1 247 . 1 1 52 52 SER HB2 H 1 4.09 0.02 . 2 . . . . . . . . 4229 1 248 . 1 1 52 52 SER HB3 H 1 3.88 0.02 . 2 . . . . . . . . 4229 1 249 . 1 1 53 53 ALA H H 1 8.00 0.02 . 2 . . . . . . . . 4229 1 250 . 1 1 54 54 ILE HA H 1 4.99 0.02 . 2 . . . . . . . . 4229 1 251 . 1 1 54 54 ILE HB H 1 1.45 0.02 . 2 . . . . . . . . 4229 1 252 . 1 1 54 54 ILE HG21 H 1 0.94 0.02 . 1 . . . . . . . . 4229 1 253 . 1 1 54 54 ILE HG22 H 1 0.94 0.02 . 1 . . . . . . . . 4229 1 254 . 1 1 54 54 ILE HG23 H 1 0.94 0.02 . 1 . . . . . . . . 4229 1 255 . 1 1 55 55 TYR H H 1 8.36 0.02 . 2 . . . . . . . . 4229 1 256 . 1 1 55 55 TYR HA H 1 4.76 0.02 . 2 . . . . . . . . 4229 1 257 . 1 1 55 55 TYR HB2 H 1 3.072 0.02 . 2 . . . . . . . . 4229 1 258 . 1 1 55 55 TYR HB3 H 1 2.401 0.02 . 2 . . . . . . . . 4229 1 259 . 1 1 55 55 TYR HD1 H 1 7.1 0.02 . 2 . . . . . . . . 4229 1 260 . 1 1 55 55 TYR HE1 H 1 6.97 0.02 . 2 . . . . . . . . 4229 1 261 . 1 1 56 56 HIS H H 1 9.30 0.02 . 2 . . . . . . . . 4229 1 262 . 1 1 56 56 HIS HA H 1 3.27 0.02 . 2 . . . . . . . . 4229 1 263 . 1 1 56 56 HIS HB2 H 1 2.391 0.02 . 2 . . . . . . . . 4229 1 264 . 1 1 56 56 HIS HB3 H 1 2.732 0.02 . 2 . . . . . . . . 4229 1 265 . 1 1 56 56 HIS HD1 H 1 6.83 0.02 . 2 . . . . . . . . 4229 1 266 . 1 1 57 57 GLU H H 1 7.73 0.02 . 2 . . . . . . . . 4229 1 267 . 1 1 57 57 GLU HA H 1 3.84 0.02 . 2 . . . . . . . . 4229 1 268 . 1 1 57 57 GLU HB2 H 1 1.80 0.02 . 2 . . . . . . . . 4229 1 269 . 1 1 57 57 GLU HB3 H 1 1.69 0.02 . 2 . . . . . . . . 4229 1 270 . 1 1 57 57 GLU HG2 H 1 2.21 0.02 . 2 . . . . . . . . 4229 1 271 . 1 1 57 57 GLU HG3 H 1 2.02 0.02 . 2 . . . . . . . . 4229 1 272 . 1 1 58 58 ASP H H 1 9.97 0.02 . 2 . . . . . . . . 4229 1 273 . 1 1 58 58 ASP HA H 1 4.46 0.02 . 2 . . . . . . . . 4229 1 274 . 1 1 58 58 ASP HB2 H 1 2.31 0.02 . 2 . . . . . . . . 4229 1 275 . 1 1 58 58 ASP HB3 H 1 2.62 0.02 . 2 . . . . . . . . 4229 1 276 . 1 1 59 59 PHE H H 1 8.60 0.02 . 2 . . . . . . . . 4229 1 277 . 1 1 59 59 PHE HA H 1 4.66 0.02 . 2 . . . . . . . . 4229 1 278 . 1 1 59 59 PHE HB2 H 1 2.911 0.02 . 2 . . . . . . . . 4229 1 279 . 1 1 59 59 PHE HB3 H 1 3.752 0.02 . 2 . . . . . . . . 4229 1 280 . 1 1 59 59 PHE HD1 H 1 7.36 0.02 . 2 . . . . . . . . 4229 1 281 . 1 1 60 60 VAL H H 1 6.96 0.02 . 2 . . . . . . . . 4229 1 282 . 1 1 60 60 VAL HA H 1 3.41 0.02 . 2 . . . . . . . . 4229 1 283 . 1 1 60 60 VAL HB H 1 1.84 0.02 . 2 . . . . . . . . 4229 1 284 . 1 1 60 60 VAL HG11 H 1 1.02 0.02 . 2 . . . . . . . . 4229 1 285 . 1 1 60 60 VAL HG12 H 1 1.02 0.02 . 2 . . . . . . . . 4229 1 286 . 1 1 60 60 VAL HG13 H 1 1.02 0.02 . 2 . . . . . . . . 4229 1 287 . 1 1 61 61 PRO HA H 1 4.12 0.02 . 2 . . . . . . . . 4229 1 288 . 1 1 61 61 PRO HB2 H 1 1.121 0.02 . 2 . . . . . . . . 4229 1 289 . 1 1 61 61 PRO HB3 H 1 2.072 0.02 . 2 . . . . . . . . 4229 1 290 . 1 1 61 61 PRO HG2 H 1 1.71 0.02 . 2 . . . . . . . . 4229 1 291 . 1 1 61 61 PRO HG3 H 1 1.59 0.02 . 2 . . . . . . . . 4229 1 292 . 1 1 61 61 PRO HD2 H 1 2.841 0.02 . 2 . . . . . . . . 4229 1 293 . 1 1 61 61 PRO HD3 H 1 2.672 0.02 . 2 . . . . . . . . 4229 1 294 . 1 1 62 62 GLU H H 1 8.64 0.02 . 2 . . . . . . . . 4229 1 295 . 1 1 62 62 GLU HA H 1 3.83 0.02 . 2 . . . . . . . . 4229 1 296 . 1 1 62 62 GLU HB2 H 1 2.091 0.02 . 2 . . . . . . . . 4229 1 297 . 1 1 62 62 GLU HB3 H 1 1.922 0.02 . 2 . . . . . . . . 4229 1 298 . 1 1 62 62 GLU HG2 H 1 2.31 0.02 . 2 . . . . . . . . 4229 1 299 . 1 1 62 62 GLU HG3 H 1 2.27 0.02 . 2 . . . . . . . . 4229 1 300 . 1 1 63 63 GLU H H 1 9.62 0.02 . 2 . . . . . . . . 4229 1 301 . 1 1 63 63 GLU HA H 1 4.17 0.02 . 2 . . . . . . . . 4229 1 302 . 1 1 63 63 GLU HB2 H 1 1.721 0.02 . 2 . . . . . . . . 4229 1 303 . 1 1 63 63 GLU HB3 H 1 1.632 0.02 . 2 . . . . . . . . 4229 1 304 . 1 1 63 63 GLU HG2 H 1 1.45 0.02 . 2 . . . . . . . . 4229 1 305 . 1 1 64 64 TRP H H 1 8.24 0.02 . 2 . . . . . . . . 4229 1 306 . 1 1 64 64 TRP HA H 1 5.64 0.02 . 2 . . . . . . . . 4229 1 307 . 1 1 64 64 TRP HB2 H 1 2.921 0.02 . 2 . . . . . . . . 4229 1 308 . 1 1 64 64 TRP HB3 H 1 3.752 0.02 . 2 . . . . . . . . 4229 1 309 . 1 1 64 64 TRP HD1 H 1 7.34 0.02 . 2 . . . . . . . . 4229 1 310 . 1 1 64 64 TRP HE1 H 1 7.19 0.02 . 2 . . . . . . . . 4229 1 311 . 1 1 64 64 TRP HE3 H 1 9.98 0.02 . 2 . . . . . . . . 4229 1 312 . 1 1 64 64 TRP HZ2 H 1 7.46 0.02 . 2 . . . . . . . . 4229 1 313 . 1 1 64 64 TRP HZ3 H 1 7.50 0.02 . 2 . . . . . . . . 4229 1 314 . 1 1 64 64 TRP HH2 H 1 7.34 0.02 . 2 . . . . . . . . 4229 1 315 . 1 1 65 65 LYS H H 1 7.80 0.02 . 2 . . . . . . . . 4229 1 316 . 1 1 65 65 LYS HA H 1 4.01 0.02 . 2 . . . . . . . . 4229 1 317 . 1 1 65 65 LYS HB2 H 1 2.081 0.02 . 2 . . . . . . . . 4229 1 318 . 1 1 65 65 LYS HB3 H 1 2.032 0.02 . 2 . . . . . . . . 4229 1 319 . 1 1 65 65 LYS HG2 H 1 1.61 0.02 . 2 . . . . . . . . 4229 1 320 . 1 1 65 65 LYS HD2 H 1 1.69 0.02 . 2 . . . . . . . . 4229 1 321 . 1 1 65 65 LYS HE2 H 1 2.97 0.02 . 2 . . . . . . . . 4229 1 322 . 1 1 66 66 SER HA H 1 4.28 0.02 . 2 . . . . . . . . 4229 1 323 . 1 1 66 66 SER HB2 H 1 4.01 0.02 . 2 . . . . . . . . 4229 1 324 . 1 1 66 66 SER HB3 H 1 3.90 0.02 . 2 . . . . . . . . 4229 1 325 . 1 1 67 67 TYR H H 1 8.80 0.02 . 2 . . . . . . . . 4229 1 326 . 1 1 67 67 TYR HA H 1 4.17 0.02 . 2 . . . . . . . . 4229 1 327 . 1 1 67 67 TYR HB2 H 1 3.431 0.02 . 2 . . . . . . . . 4229 1 328 . 1 1 67 67 TYR HB3 H 1 3.012 0.02 . 2 . . . . . . . . 4229 1 329 . 1 1 67 67 TYR HD1 H 1 7.54 0.02 . 2 . . . . . . . . 4229 1 330 . 1 1 67 67 TYR HE1 H 1 7.09 0.02 . 2 . . . . . . . . 4229 1 331 . 1 1 68 68 ILE H H 1 8.33 0.02 . 2 . . . . . . . . 4229 1 332 . 1 1 68 68 ILE HA H 1 3.85 0.02 . 2 . . . . . . . . 4229 1 333 . 1 1 68 68 ILE HB H 1 2.12 0.02 . 2 . . . . . . . . 4229 1 334 . 1 1 68 68 ILE HG12 H 1 1.92 0.02 . 2 . . . . . . . . 4229 1 335 . 1 1 68 68 ILE HG13 H 1 1.24 0.02 . 2 . . . . . . . . 4229 1 336 . 1 1 68 68 ILE HG21 H 1 1.04 0.02 . 1 . . . . . . . . 4229 1 337 . 1 1 68 68 ILE HG22 H 1 1.04 0.02 . 1 . . . . . . . . 4229 1 338 . 1 1 68 68 ILE HG23 H 1 1.04 0.02 . 1 . . . . . . . . 4229 1 339 . 1 1 68 68 ILE HD11 H 1 1.11 0.02 . 1 . . . . . . . . 4229 1 340 . 1 1 68 68 ILE HD12 H 1 1.11 0.02 . 1 . . . . . . . . 4229 1 341 . 1 1 68 68 ILE HD13 H 1 1.11 0.02 . 1 . . . . . . . . 4229 1 342 . 1 1 69 69 GLN H H 1 8.06 0.02 . 2 . . . . . . . . 4229 1 343 . 1 1 69 69 GLN HA H 1 4.05 0.02 . 2 . . . . . . . . 4229 1 344 . 1 1 69 69 GLN HB2 H 1 2.261 0.02 . 2 . . . . . . . . 4229 1 345 . 1 1 69 69 GLN HB3 H 1 2.112 0.02 . 2 . . . . . . . . 4229 1 346 . 1 1 69 69 GLN HG2 H 1 2.52 0.02 . 2 . . . . . . . . 4229 1 347 . 1 1 69 69 GLN HG3 H 1 2.47 0.02 . 2 . . . . . . . . 4229 1 348 . 1 1 69 69 GLN HE21 H 1 8.16 0.02 . 2 . . . . . . . . 4229 1 349 . 1 1 69 69 GLN HE22 H 1 6.87 0.02 . 2 . . . . . . . . 4229 1 350 . 1 1 70 70 LYS H H 1 8.08 0.02 . 2 . . . . . . . . 4229 1 351 . 1 1 70 70 LYS HA H 1 4.07 0.02 . 2 . . . . . . . . 4229 1 352 . 1 1 70 70 LYS HB2 H 1 2.031 0.02 . 2 . . . . . . . . 4229 1 353 . 1 1 70 70 LYS HB3 H 1 1.802 0.02 . 2 . . . . . . . . 4229 1 354 . 1 1 70 70 LYS HG2 H 1 1.461 0.02 . 2 . . . . . . . . 4229 1 355 . 1 1 70 70 LYS HG3 H 1 1.552 0.02 . 2 . . . . . . . . 4229 1 356 . 1 1 70 70 LYS HD2 H 1 2.96 0.02 . 2 . . . . . . . . 4229 1 357 . 1 1 70 70 LYS HE2 H 1 3.62 0.02 . 2 . . . . . . . . 4229 1 358 . 1 1 71 71 ASN H H 1 8.22 0.02 . 2 . . . . . . . . 4229 1 359 . 1 1 71 71 ASN HA H 1 4.90 0.02 . 2 . . . . . . . . 4229 1 360 . 1 1 71 71 ASN HB2 H 1 3.721 0.02 . 2 . . . . . . . . 4229 1 361 . 1 1 71 71 ASN HB3 H 1 3.322 0.02 . 2 . . . . . . . . 4229 1 362 . 1 1 71 71 ASN HD21 H 1 8.74 0.02 . 2 . . . . . . . . 4229 1 363 . 1 1 72 72 ARG H H 1 7.32 0.02 . 2 . . . . . . . . 4229 1 364 . 1 1 72 72 ARG HA H 1 4.04 0.02 . 2 . . . . . . . . 4229 1 365 . 1 1 72 72 ARG HB2 H 1 2.042 0.02 . 2 . . . . . . . . 4229 1 366 . 1 1 72 72 ARG HB3 H 1 2.131 0.02 . 2 . . . . . . . . 4229 1 367 . 1 1 72 72 ARG HG2 H 1 1.62 0.02 . 2 . . . . . . . . 4229 1 368 . 1 1 72 72 ARG HG3 H 1 1.81 0.02 . 2 . . . . . . . . 4229 1 369 . 1 1 72 72 ARG HD2 H 1 3.45 0.02 . 2 . . . . . . . . 4229 1 370 . 1 1 72 72 ARG HD3 H 1 3.14 0.02 . 2 . . . . . . . . 4229 1 371 . 1 1 72 72 ARG HE H 1 7.61 0.02 . 2 . . . . . . . . 4229 1 372 . 1 1 73 73 ASP H H 1 9.29 0.02 . 2 . . . . . . . . 4229 1 373 . 1 1 73 73 ASP HA H 1 4.39 0.02 . 2 . . . . . . . . 4229 1 374 . 1 1 73 73 ASP HB2 H 1 2.711 0.02 . 2 . . . . . . . . 4229 1 375 . 1 1 73 73 ASP HB3 H 1 2.632 0.02 . 2 . . . . . . . . 4229 1 376 . 1 1 74 74 PHE H H 1 7.32 0.02 . 2 . . . . . . . . 4229 1 377 . 1 1 74 74 PHE HA H 1 3.75 0.02 . 2 . . . . . . . . 4229 1 378 . 1 1 74 74 PHE HB2 H 1 2.18 0.02 . 2 . . . . . . . . 4229 1 379 . 1 1 74 74 PHE HB3 H 1 2.13 0.02 . 2 . . . . . . . . 4229 1 380 . 1 1 74 74 PHE HD1 H 1 5.69 0.02 . 2 . . . . . . . . 4229 1 381 . 1 1 74 74 PHE HE1 H 1 6.93 0.02 . 2 . . . . . . . . 4229 1 382 . 1 1 74 74 PHE HZ H 1 7.09 0.02 . 2 . . . . . . . . 4229 1 383 . 1 1 75 75 PHE H H 1 7.02 0.02 . 2 . . . . . . . . 4229 1 384 . 1 1 75 75 PHE HA H 1 4.09 0.02 . 2 . . . . . . . . 4229 1 385 . 1 1 75 75 PHE HB2 H 1 2.731 0.02 . 2 . . . . . . . . 4229 1 386 . 1 1 75 75 PHE HB3 H 1 3.452 0.02 . 2 . . . . . . . . 4229 1 387 . 1 1 75 75 PHE HD1 H 1 7.61 0.02 . 2 . . . . . . . . 4229 1 388 . 1 1 75 75 PHE HE1 H 1 7.25 0.02 . 2 . . . . . . . . 4229 1 389 . 1 1 75 75 PHE HZ H 1 7.41 0.02 . 2 . . . . . . . . 4229 1 390 . 1 1 76 76 LYS H H 1 7.37 0.02 . 2 . . . . . . . . 4229 1 391 . 1 1 76 76 LYS HA H 1 4.30 0.02 . 2 . . . . . . . . 4229 1 392 . 1 1 76 76 LYS HB2 H 1 1.801 0.02 . 2 . . . . . . . . 4229 1 393 . 1 1 76 76 LYS HB3 H 1 1.882 0.02 . 2 . . . . . . . . 4229 1 394 . 1 1 76 76 LYS HG2 H 1 1.511 0.02 . 2 . . . . . . . . 4229 1 395 . 1 1 76 76 LYS HG3 H 1 1.452 0.02 . 2 . . . . . . . . 4229 1 396 . 1 1 76 76 LYS HD2 H 1 1.60 0.02 . 2 . . . . . . . . 4229 1 397 . 1 1 76 76 LYS HE2 H 1 2.97 0.02 . 2 . . . . . . . . 4229 1 398 . 1 1 77 77 LYS H H 1 7.84 0.02 . 2 . . . . . . . . 4229 1 399 . 1 1 77 77 LYS HA H 1 4.14 0.02 . 2 . . . . . . . . 4229 1 400 . 1 1 77 77 LYS HB2 H 1 1.65 0.02 . 2 . . . . . . . . 4229 1 401 . 1 1 77 77 LYS HB3 H 1 1.35 0.02 . 2 . . . . . . . . 4229 1 402 . 1 1 77 77 LYS HG2 H 1 1.60 0.02 . 2 . . . . . . . . 4229 1 403 . 1 1 77 77 LYS HD2 H 1 1.80 0.02 . 2 . . . . . . . . 4229 1 404 . 1 1 77 77 LYS HE2 H 1 2.92 0.02 . 2 . . . . . . . . 4229 1 stop_ save_ save_chemical_shift_assignment_two _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_two _Assigned_chem_shift_list.Entry_ID 4229 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_2 _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 ; The assignments of this data set were derived from 1D-NOE difference experiments at 282 K in D2O solution. Hence, they refer only to protons in spatial proximity to the hyperfine-shifted betaCh2 protons of the cluster coordinating cysteines. ; _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 . 4229 2 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 3 3 VAL H H 1 8.93 0.02 . 2 . . . . . . . . 4229 2 2 . 1 1 3 3 VAL HA H 1 4.09 0.02 . 2 . . . . . . . . 4229 2 3 . 1 1 3 3 VAL HB H 1 1.90 0.02 . 2 . . . . . . . . 4229 2 4 . 1 1 3 3 VAL HG11 H 1 0.86 0.02 . 2 . . . . . . . . 4229 2 5 . 1 1 3 3 VAL HG12 H 1 0.86 0.02 . 2 . . . . . . . . 4229 2 6 . 1 1 3 3 VAL HG13 H 1 0.86 0.02 . 2 . . . . . . . . 4229 2 7 . 1 1 5 5 THR H H 1 8.42 0.02 . 2 . . . . . . . . 4229 2 8 . 1 1 5 5 THR HA H 1 4.03 0.02 . 2 . . . . . . . . 4229 2 9 . 1 1 5 5 THR HB H 1 3.30 0.02 . 2 . . . . . . . . 4229 2 10 . 1 1 5 5 THR HG21 H 1 1.35 0.02 . 1 . . . . . . . . 4229 2 11 . 1 1 5 5 THR HG22 H 1 1.35 0.02 . 1 . . . . . . . . 4229 2 12 . 1 1 5 5 THR HG23 H 1 1.35 0.02 . 1 . . . . . . . . 4229 2 13 . 1 1 6 6 GLU HA H 1 3.30 0.02 . 2 . . . . . . . . 4229 2 14 . 1 1 6 6 GLU HB2 H 1 0.732 0.02 . 2 . . . . . . . . 4229 2 15 . 1 1 6 6 GLU HG2 H 1 2.181 0.02 . 2 . . . . . . . . 4229 2 16 . 1 1 6 6 GLU HG3 H 1 1.922 0.02 . 2 . . . . . . . . 4229 2 17 . 1 1 7 7 PRO HA H 1 4.28 0.02 . 2 . . . . . . . . 4229 2 18 . 1 1 7 7 PRO HB2 H 1 2.36 0.02 . 2 . . . . . . . . 4229 2 19 . 1 1 7 7 PRO HB3 H 1 1.28 0.02 . 2 . . . . . . . . 4229 2 20 . 1 1 7 7 PRO HG2 H 1 1.93 0.02 . 2 . . . . . . . . 4229 2 21 . 1 1 7 7 PRO HD2 H 1 2.18 0.02 . 2 . . . . . . . . 4229 2 22 . 1 1 7 7 PRO HD3 H 1 2.87 0.02 . 2 . . . . . . . . 4229 2 23 . 1 1 9 9 ILE H H 1 7.79 0.02 . 2 . . . . . . . . 4229 2 24 . 1 1 9 9 ILE HA H 1 4.33 0.02 . 2 . . . . . . . . 4229 2 25 . 1 1 9 9 ILE HB H 1 1.94 0.02 . 2 . . . . . . . . 4229 2 26 . 1 1 9 9 ILE HG12 H 1 1.54 0.02 . 2 . . . . . . . . 4229 2 27 . 1 1 9 9 ILE HD11 H 1 0.81 0.02 . 1 . . . . . . . . 4229 2 28 . 1 1 9 9 ILE HD12 H 1 0.81 0.02 . 1 . . . . . . . . 4229 2 29 . 1 1 9 9 ILE HD13 H 1 0.81 0.02 . 1 . . . . . . . . 4229 2 30 . 1 1 17 17 VAL HA H 1 4.85 0.02 . 2 . . . . . . . . 4229 2 31 . 1 1 17 17 VAL HB H 1 2.83 0.02 . 2 . . . . . . . . 4229 2 32 . 1 1 17 17 VAL HG11 H 1 0.98 0.02 . 2 . . . . . . . . 4229 2 33 . 1 1 17 17 VAL HG12 H 1 0.98 0.02 . 2 . . . . . . . . 4229 2 34 . 1 1 17 17 VAL HG13 H 1 0.98 0.02 . 2 . . . . . . . . 4229 2 35 . 1 1 17 17 VAL HG21 H 1 0.86 0.02 . 2 . . . . . . . . 4229 2 36 . 1 1 17 17 VAL HG22 H 1 0.86 0.02 . 2 . . . . . . . . 4229 2 37 . 1 1 17 17 VAL HG23 H 1 0.86 0.02 . 2 . . . . . . . . 4229 2 38 . 1 1 18 18 GLU H H 1 6.92 0.02 . 2 . . . . . . . . 4229 2 39 . 1 1 18 18 GLU HA H 1 4.09 0.02 . 2 . . . . . . . . 4229 2 40 . 1 1 18 18 GLU HB2 H 1 2.081 0.02 . 2 . . . . . . . . 4229 2 41 . 1 1 18 18 GLU HG2 H 1 2.33 0.02 . 2 . . . . . . . . 4229 2 42 . 1 1 18 18 GLU HG3 H 1 2.25 0.02 . 2 . . . . . . . . 4229 2 43 . 1 1 19 19 VAL H H 1 6.64 0.02 . 2 . . . . . . . . 4229 2 44 . 1 1 19 19 VAL HA H 1 4.48 0.02 . 2 . . . . . . . . 4229 2 45 . 1 1 19 19 VAL HB H 1 2.18 0.02 . 2 . . . . . . . . 4229 2 46 . 1 1 19 19 VAL HG11 H 1 0.74 0.02 . 2 . . . . . . . . 4229 2 47 . 1 1 19 19 VAL HG12 H 1 0.74 0.02 . 2 . . . . . . . . 4229 2 48 . 1 1 19 19 VAL HG13 H 1 0.74 0.02 . 2 . . . . . . . . 4229 2 49 . 1 1 19 19 VAL HG21 H 1 0.30 0.02 . 2 . . . . . . . . 4229 2 50 . 1 1 19 19 VAL HG22 H 1 0.30 0.02 . 2 . . . . . . . . 4229 2 51 . 1 1 19 19 VAL HG23 H 1 0.30 0.02 . 2 . . . . . . . . 4229 2 52 . 1 1 21 21 PRO HA H 1 5.14 0.02 . 2 . . . . . . . . 4229 2 53 . 1 1 21 21 PRO HB2 H 1 2.422 0.02 . 2 . . . . . . . . 4229 2 54 . 1 1 23 23 ASP H H 1 7.42 0.02 . 2 . . . . . . . . 4229 2 55 . 1 1 23 23 ASP HA H 1 4.32 0.02 . 2 . . . . . . . . 4229 2 56 . 1 1 23 23 ASP HB2 H 1 2.92 0.02 . 2 . . . . . . . . 4229 2 57 . 1 1 23 23 ASP HB3 H 1 2.52 0.02 . 2 . . . . . . . . 4229 2 58 . 1 1 25 25 ILE H H 1 7.97 0.02 . 2 . . . . . . . . 4229 2 59 . 1 1 25 25 ILE HA H 1 5.22 0.02 . 2 . . . . . . . . 4229 2 60 . 1 1 25 25 ILE HB H 1 1.79 0.02 . 2 . . . . . . . . 4229 2 61 . 1 1 25 25 ILE HG12 H 1 0.95 0.02 . 2 . . . . . . . . 4229 2 62 . 1 1 26 26 HIS H H 1 9.70 0.02 . 2 . . . . . . . . 4229 2 63 . 1 1 26 26 HIS HA H 1 5.01 0.02 . 2 . . . . . . . . 4229 2 64 . 1 1 26 26 HIS HB2 H 1 3.161 0.02 . 2 . . . . . . . . 4229 2 65 . 1 1 26 26 HIS HB3 H 1 3.632 0.02 . 2 . . . . . . . . 4229 2 66 . 1 1 26 26 HIS HD1 H 1 7.23 0.02 . 2 . . . . . . . . 4229 2 67 . 1 1 27 27 GLU H H 1 9.05 0.02 . 2 . . . . . . . . 4229 2 68 . 1 1 27 27 GLU HA H 1 2.66 0.02 . 2 . . . . . . . . 4229 2 69 . 1 1 27 27 GLU HB2 H 1 1.201 0.02 . 2 . . . . . . . . 4229 2 70 . 1 1 27 27 GLU HB3 H 1 1.772 0.02 . 2 . . . . . . . . 4229 2 71 . 1 1 27 27 GLU HG2 H 1 1.361 0.02 . 2 . . . . . . . . 4229 2 72 . 1 1 27 27 GLU HG3 H 1 2.202 0.02 . 2 . . . . . . . . 4229 2 73 . 1 1 28 28 GLY H H 1 7.70 0.02 . 2 . . . . . . . . 4229 2 74 . 1 1 28 28 GLY HA2 H 1 4.93 0.02 . 2 . . . . . . . . 4229 2 75 . 1 1 28 28 GLY HA3 H 1 3.81 0.02 . 2 . . . . . . . . 4229 2 76 . 1 1 30 30 ASP H H 1 8.87 0.02 . 2 . . . . . . . . 4229 2 77 . 1 1 30 30 ASP HA H 1 4.54 0.02 . 2 . . . . . . . . 4229 2 78 . 1 1 30 30 ASP HB2 H 1 2.87 0.02 . 2 . . . . . . . . 4229 2 79 . 1 1 30 30 ASP HB3 H 1 2.67 0.02 . 2 . . . . . . . . 4229 2 80 . 1 1 31 31 GLN H H 1 7.28 0.02 . 2 . . . . . . . . 4229 2 81 . 1 1 31 31 GLN HA H 1 4.56 0.02 . 2 . . . . . . . . 4229 2 82 . 1 1 31 31 GLN HB2 H 1 2.041 0.02 . 2 . . . . . . . . 4229 2 83 . 1 1 31 31 GLN HB3 H 1 1.752 0.02 . 2 . . . . . . . . 4229 2 84 . 1 1 31 31 GLN HG2 H 1 1.31 0.02 . 2 . . . . . . . . 4229 2 85 . 1 1 31 31 GLN HG3 H 1 0.52 0.02 . 2 . . . . . . . . 4229 2 86 . 1 1 31 31 GLN HE21 H 1 7.101 0.02 . 2 . . . . . . . . 4229 2 87 . 1 1 31 31 GLN HE22 H 1 5.522 0.02 . 2 . . . . . . . . 4229 2 88 . 1 1 33 33 TYR H H 1 8.86 0.02 . 2 . . . . . . . . 4229 2 89 . 1 1 33 33 TYR HA H 1 4.85 0.02 . 2 . . . . . . . . 4229 2 90 . 1 1 33 33 TYR HB2 H 1 2.241 0.02 . 2 . . . . . . . . 4229 2 91 . 1 1 33 33 TYR HB3 H 1 2.962 0.02 . 2 . . . . . . . . 4229 2 92 . 1 1 33 33 TYR HD1 H 1 6.12 0.02 . 2 . . . . . . . . 4229 2 93 . 1 1 33 33 TYR HE1 H 1 6.12 0.02 . 2 . . . . . . . . 4229 2 94 . 1 1 34 34 ILE H H 1 9.03 0.02 . 2 . . . . . . . . 4229 2 95 . 1 1 34 34 ILE HA H 1 5.01 0.02 . 2 . . . . . . . . 4229 2 96 . 1 1 34 34 ILE HB H 1 2.35 0.02 . 2 . . . . . . . . 4229 2 97 . 1 1 34 34 ILE HG12 H 1 2.20 0.02 . 2 . . . . . . . . 4229 2 98 . 1 1 35 35 ASP H H 1 8.37 0.02 . 2 . . . . . . . . 4229 2 99 . 1 1 35 35 ASP HA H 1 4.23 0.02 . 2 . . . . . . . . 4229 2 100 . 1 1 35 35 ASP HB2 H 1 2.521 0.02 . 2 . . . . . . . . 4229 2 101 . 1 1 35 35 ASP HB3 H 1 0.982 0.02 . 2 . . . . . . . . 4229 2 102 . 1 1 47 47 ALA H H 1 7.14 0.02 . 2 . . . . . . . . 4229 2 103 . 1 1 47 47 ALA HA H 1 4.21 0.02 . 2 . . . . . . . . 4229 2 104 . 1 1 47 47 ALA HB1 H 1 1.39 0.02 . 1 . . . . . . . . 4229 2 105 . 1 1 47 47 ALA HB2 H 1 1.39 0.02 . 1 . . . . . . . . 4229 2 106 . 1 1 47 47 ALA HB3 H 1 1.39 0.02 . 1 . . . . . . . . 4229 2 107 . 1 1 48 48 VAL H H 1 6.79 0.02 . 2 . . . . . . . . 4229 2 108 . 1 1 48 48 VAL HA H 1 4.42 0.02 . 2 . . . . . . . . 4229 2 109 . 1 1 48 48 VAL HB H 1 2.14 0.02 . 2 . . . . . . . . 4229 2 110 . 1 1 48 48 VAL HG11 H 1 0.76 0.02 . 2 . . . . . . . . 4229 2 111 . 1 1 48 48 VAL HG12 H 1 0.76 0.02 . 2 . . . . . . . . 4229 2 112 . 1 1 48 48 VAL HG13 H 1 0.76 0.02 . 2 . . . . . . . . 4229 2 113 . 1 1 48 48 VAL HG21 H 1 0.60 0.02 . 2 . . . . . . . . 4229 2 114 . 1 1 48 48 VAL HG22 H 1 0.60 0.02 . 2 . . . . . . . . 4229 2 115 . 1 1 48 48 VAL HG23 H 1 0.60 0.02 . 2 . . . . . . . . 4229 2 116 . 1 1 54 54 ILE H H 1 7.95 0.02 . 2 . . . . . . . . 4229 2 117 . 1 1 54 54 ILE HA H 1 5.04 0.02 . 2 . . . . . . . . 4229 2 118 . 1 1 55 55 TYR H H 1 8.44 0.02 . 2 . . . . . . . . 4229 2 119 . 1 1 55 55 TYR HA H 1 4.85 0.02 . 2 . . . . . . . . 4229 2 120 . 1 1 55 55 TYR HB2 H 1 3.102 0.02 . 2 . . . . . . . . 4229 2 121 . 1 1 55 55 TYR HB3 H 1 2.441 0.02 . 2 . . . . . . . . 4229 2 122 . 1 1 55 55 TYR HD1 H 1 7.16 0.02 . 2 . . . . . . . . 4229 2 123 . 1 1 55 55 TYR HE1 H 1 7.03 0.02 . 2 . . . . . . . . 4229 2 124 . 1 1 56 56 HIS H H 1 9.38 0.02 . 2 . . . . . . . . 4229 2 125 . 1 1 56 56 HIS HA H 1 3.26 0.02 . 2 . . . . . . . . 4229 2 126 . 1 1 56 56 HIS HB2 H 1 2.441 0.02 . 2 . . . . . . . . 4229 2 127 . 1 1 56 56 HIS HB3 H 1 2.762 0.02 . 2 . . . . . . . . 4229 2 128 . 1 1 56 56 HIS HD1 H 1 6.83 0.02 . 2 . . . . . . . . 4229 2 129 . 1 1 56 56 HIS HE1 H 1 7.71 0.02 . 2 . . . . . . . . 4229 2 130 . 1 1 57 57 GLU H H 1 7.71 0.02 . 2 . . . . . . . . 4229 2 131 . 1 1 57 57 GLU HA H 1 3.84 0.02 . 2 . . . . . . . . 4229 2 132 . 1 1 57 57 GLU HB2 H 1 1.80 0.02 . 2 . . . . . . . . 4229 2 133 . 1 1 57 57 GLU HB3 H 1 1.69 0.02 . 2 . . . . . . . . 4229 2 134 . 1 1 57 57 GLU HG2 H 1 2.02 0.02 . 2 . . . . . . . . 4229 2 135 . 1 1 57 57 GLU HG3 H 1 2.20 0.02 . 2 . . . . . . . . 4229 2 136 . 1 1 58 58 ASP H H 1 10.0 0.02 . 2 . . . . . . . . 4229 2 137 . 1 1 58 58 ASP HA H 1 4.46 0.02 . 2 . . . . . . . . 4229 2 138 . 1 1 58 58 ASP HB2 H 1 2.63 0.02 . 2 . . . . . . . . 4229 2 139 . 1 1 58 58 ASP HB3 H 1 2.31 0.02 . 2 . . . . . . . . 4229 2 140 . 1 1 59 59 PHE HA H 1 4.67 0.02 . 2 . . . . . . . . 4229 2 141 . 1 1 59 59 PHE HB2 H 1 2.931 0.02 . 2 . . . . . . . . 4229 2 142 . 1 1 59 59 PHE HB3 H 1 3.762 0.02 . 2 . . . . . . . . 4229 2 143 . 1 1 59 59 PHE HD1 H 1 7.37 0.02 . 2 . . . . . . . . 4229 2 144 . 1 1 63 63 GLU H H 1 9.65 0.02 . 2 . . . . . . . . 4229 2 145 . 1 1 63 63 GLU HA H 1 4.19 0.02 . 2 . . . . . . . . 4229 2 146 . 1 1 63 63 GLU HB2 H 1 1.761 0.02 . 2 . . . . . . . . 4229 2 147 . 1 1 63 63 GLU HB3 H 1 1.712 0.02 . 2 . . . . . . . . 4229 2 148 . 1 1 63 63 GLU HG2 H 1 1.50 0.02 . 2 . . . . . . . . 4229 2 149 . 1 1 64 64 TRP H H 1 8.30 0.02 . 2 . . . . . . . . 4229 2 150 . 1 1 64 64 TRP HA H 1 5.63 0.02 . 2 . . . . . . . . 4229 2 151 . 1 1 64 64 TRP HB2 H 1 2.931 0.02 . 2 . . . . . . . . 4229 2 152 . 1 1 64 64 TRP HB3 H 1 3.752 0.02 . 2 . . . . . . . . 4229 2 153 . 1 1 64 64 TRP HD1 H 1 7.34 0.02 . 2 . . . . . . . . 4229 2 154 . 1 1 64 64 TRP HE1 H 1 7.19 0.02 . 2 . . . . . . . . 4229 2 155 . 1 1 64 64 TRP HE3 H 1 9.94 0.02 . 2 . . . . . . . . 4229 2 156 . 1 1 64 64 TRP HZ2 H 1 7.46 0.02 . 2 . . . . . . . . 4229 2 157 . 1 1 64 64 TRP HZ3 H 1 7.50 0.02 . 2 . . . . . . . . 4229 2 158 . 1 1 64 64 TRP HH2 H 1 7.34 0.02 . 2 . . . . . . . . 4229 2 159 . 1 1 67 67 TYR H H 1 8.74 0.02 . 2 . . . . . . . . 4229 2 160 . 1 1 67 67 TYR HA H 1 4.14 0.02 . 2 . . . . . . . . 4229 2 161 . 1 1 67 67 TYR HB2 H 1 3.361 0.02 . 2 . . . . . . . . 4229 2 162 . 1 1 67 67 TYR HB3 H 1 2.982 0.02 . 2 . . . . . . . . 4229 2 163 . 1 1 67 67 TYR HD1 H 1 7.51 0.02 . 2 . . . . . . . . 4229 2 164 . 1 1 67 67 TYR HE1 H 1 7.02 0.02 . 2 . . . . . . . . 4229 2 165 . 1 1 71 71 ASN H H 1 8.19 0.02 . 2 . . . . . . . . 4229 2 166 . 1 1 71 71 ASN HA H 1 4.87 0.02 . 2 . . . . . . . . 4229 2 167 . 1 1 71 71 ASN HB2 H 1 3.701 0.02 . 2 . . . . . . . . 4229 2 168 . 1 1 71 71 ASN HB3 H 1 3.292 0.02 . 2 . . . . . . . . 4229 2 169 . 1 1 71 71 ASN HD21 H 1 8.64 0.02 . 2 . . . . . . . . 4229 2 170 . 1 1 72 72 ARG H H 1 7.29 0.02 . 2 . . . . . . . . 4229 2 171 . 1 1 72 72 ARG HA H 1 4.03 0.02 . 2 . . . . . . . . 4229 2 172 . 1 1 72 72 ARG HB2 H 1 2.032 0.02 . 2 . . . . . . . . 4229 2 173 . 1 1 72 72 ARG HB3 H 1 2.111 0.02 . 2 . . . . . . . . 4229 2 174 . 1 1 72 72 ARG HG2 H 1 1.79 0.02 . 2 . . . . . . . . 4229 2 175 . 1 1 72 72 ARG HG3 H 1 1.61 0.02 . 2 . . . . . . . . 4229 2 176 . 1 1 72 72 ARG HE H 1 7.54 0.02 . 2 . . . . . . . . 4229 2 177 . 1 1 73 73 ASP H H 1 9.27 0.02 . 2 . . . . . . . . 4229 2 178 . 1 1 73 73 ASP HA H 1 4.38 0.02 . 2 . . . . . . . . 4229 2 179 . 1 1 73 73 ASP HB2 H 1 2.701 0.02 . 2 . . . . . . . . 4229 2 180 . 1 1 73 73 ASP HB3 H 1 2.622 0.02 . 2 . . . . . . . . 4229 2 181 . 1 1 74 74 PHE H H 1 7.30 0.02 . 2 . . . . . . . . 4229 2 182 . 1 1 74 74 PHE HA H 1 3.73 0.02 . 1 . . . . . . . . 4229 2 stop_ save_