data_5172 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5172 _Entry.Title ; 1H and 15N Chemical Shift Assignments of oxidized cytochrome c553 from B. pasteurii ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2001-10-05 _Entry.Accession_date 2001-10-05 _Entry.Last_release_date 2002-05-06 _Entry.Original_release_date 2002-05-06 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Lucia Banci . . . 5172 2 Ivano Bertini . . . 5172 3 Stefano Ciurli . . . 5172 4 Alexander Dikiy . . . 5172 5 Jens Dittmer . . . 5172 6 Antonio Rosato . . . 5172 7 Giuliano Sciara . . . 5172 8 Andrew Thompsett . R. . 5172 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 5172 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 477 5172 '15N chemical shifts' 73 5172 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 . . 2002-05-06 2001-10-05 original author . 5172 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5172 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21929523 _Citation.DOI . _Citation.PubMed_ID 11933230 _Citation.Full_citation . _Citation.Title ; NMR Solution Structure, Backbone Mobility, and Homology Modeling of C-Type Cytochromes from Gram-positive Bacteria ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chembiochem _Citation.Journal_name_full . _Citation.Journal_volume 3 _Citation.Journal_issue 4 _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 299 _Citation.Page_last 310 _Citation.Year 2002 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Lucia Banci . . . 5172 1 2 Ivano Bertini . . . 5172 1 3 Stefano Ciurli . . . 5172 1 4 Alexander Dikiy . . . 5172 1 5 Jens Dittmer . . . 5172 1 6 Antonio Rosato . . . 5172 1 7 Giuliano Sciara . . . 5172 1 8 Andrew Thompsett . R. . 5172 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Oxidized cytochrome c553 from Bacillus pasteurii' 5172 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_B_pasteurii_cyt_c553 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_B_pasteurii_cyt_c553 _Assembly.Entry_ID 5172 _Assembly.ID 1 _Assembly.Name 'Oxidized cytochrome c553 from Bacillus pasteurii' _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 5172 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 'B. pasteurii cyt c553' 1 $cyt_c553 . . . native . . . . . 5172 1 2 Heme 2 $HEM_ox . . . native . . . . . 5172 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 covalent single . 1 . 1 CYS 11 11 SG . 2 . 2 HEM_ox 1 1 CAB . . . . . . . . . . 5172 1 2 covalent single . 1 . 1 CYS 14 14 SG . 2 . 2 HEM_ox 1 1 CAC . . . . . . . . . . 5172 1 3 covalent single . 1 . 1 HIS 15 15 NE2 . 2 . 2 HEM_ox 1 1 FE . . . . . . . . . . 5172 1 4 covalent single . 1 . 1 MET 50 50 SD . 2 . 2 HEM_ox 1 1 FE . . . . . . . . . . 5172 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 1K3G . . . . . . 5172 1 yes PDB 1K3H . . . . . . 5172 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Oxidized cytochrome c553 from Bacillus pasteurii' system 5172 1 'B. pasteurii cyt c553' abbreviation 5172 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'electron transfer' 5172 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cyt_c553 _Entity.Sf_category entity _Entity.Sf_framecode cyt_c553 _Entity.Entry_ID 5172 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Bacillus pasteurii cytochrome' _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 ; VDAEAVVQQKCISCHGGDLT GASAPAIDKAGANYSEEEIL DIILNGQGGMPGGIAKGAEA EAVAAWLAEKK ; _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 71 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . EMBL CAC39450 . 'cytochrome c553 [Sporosarcina pasteurii]' . . . . . 100.00 85 98.59 98.59 1.98e-31 . . . . 5172 1 . . SWISS-PROT P82599 . 'Cytochrome c-553 (Cytochrome c553)' . . . . . 100.00 92 100.00 100.00 3.31e-32 . . . . 5172 1 . . PDB 1K3H . 'Nmr Solution Structure Of Oxidized Cytochrome C-553 From Bacillus Pasteurii' . . . . . 100.00 71 100.00 100.00 8.94e-32 . . . . 5172 1 . . PDB 1N9C . 'Structure And Dynamics Of Reduced Bacillus Pasteurii Cytochrome C: Oxidation State Dependent Properties And Implications For Electron Transfer Processes' . . . . . 100.00 71 100.00 100.00 8.94e-32 . . . . 5172 1 . . PDB 1C75 . '0.97 A "ab Initio" Crystal Structure Of Cytochrome C-553 From Bacillus Pasteurii' . . . . . 98.59 71 100.00 100.00 3.69e-31 . . . . 5172 1 . . PDB 1K3G . 'Nmr Solution Structure Of Oxidized Cytochrome C-553 From Bacillus Pasteurii' . . . . . 98.59 71 100.00 100.00 3.15e-31 . . . . 5172 1 . . BMRB 5597 . 'cytochrome c' . . . . . 100.00 71 100.00 100.00 8.94e-32 . . . . 5172 1 . . PDB 1B7V . 'Structure Of The C-553 Cytochrome From Bacillus Pasteurii To 1.7 A Resolution' . . . . . 100.00 71 100.00 100.00 8.94e-32 . . . . 5172 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Bacillus pasteurii cytochrome' common 5172 1 'cyt c553' abbreviation 5172 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 22 VAL . 5172 1 2 23 ASP . 5172 1 3 24 ALA . 5172 1 4 25 GLU . 5172 1 5 26 ALA . 5172 1 6 27 VAL . 5172 1 7 28 VAL . 5172 1 8 29 GLN . 5172 1 9 30 GLN . 5172 1 10 31 LYS . 5172 1 11 32 CYS . 5172 1 12 33 ILE . 5172 1 13 34 SER . 5172 1 14 35 CYS . 5172 1 15 36 HIS . 5172 1 16 37 GLY . 5172 1 17 38 GLY . 5172 1 18 39 ASP . 5172 1 19 40 LEU . 5172 1 20 41 THR . 5172 1 21 42 GLY . 5172 1 22 43 ALA . 5172 1 23 44 SER . 5172 1 24 45 ALA . 5172 1 25 46 PRO . 5172 1 26 47 ALA . 5172 1 27 48 ILE . 5172 1 28 49 ASP . 5172 1 29 50 LYS . 5172 1 30 51 ALA . 5172 1 31 52 GLY . 5172 1 32 53 ALA . 5172 1 33 54 ASN . 5172 1 34 55 TYR . 5172 1 35 56 SER . 5172 1 36 57 GLU . 5172 1 37 58 GLU . 5172 1 38 59 GLU . 5172 1 39 60 ILE . 5172 1 40 61 LEU . 5172 1 41 62 ASP . 5172 1 42 63 ILE . 5172 1 43 64 ILE . 5172 1 44 65 LEU . 5172 1 45 66 ASN . 5172 1 46 67 GLY . 5172 1 47 68 GLN . 5172 1 48 69 GLY . 5172 1 49 70 GLY . 5172 1 50 71 MET . 5172 1 51 72 PRO . 5172 1 52 73 GLY . 5172 1 53 74 GLY . 5172 1 54 75 ILE . 5172 1 55 76 ALA . 5172 1 56 77 LYS . 5172 1 57 78 GLY . 5172 1 58 79 ALA . 5172 1 59 80 GLU . 5172 1 60 81 ALA . 5172 1 61 82 GLU . 5172 1 62 83 ALA . 5172 1 63 84 VAL . 5172 1 64 85 ALA . 5172 1 65 86 ALA . 5172 1 66 87 TRP . 5172 1 67 88 LEU . 5172 1 68 89 ALA . 5172 1 69 90 GLU . 5172 1 70 91 LYS . 5172 1 71 92 LYS . 5172 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 . VAL 1 1 5172 1 . ASP 2 2 5172 1 . ALA 3 3 5172 1 . GLU 4 4 5172 1 . ALA 5 5 5172 1 . VAL 6 6 5172 1 . VAL 7 7 5172 1 . GLN 8 8 5172 1 . GLN 9 9 5172 1 . LYS 10 10 5172 1 . CYS 11 11 5172 1 . ILE 12 12 5172 1 . SER 13 13 5172 1 . CYS 14 14 5172 1 . HIS 15 15 5172 1 . GLY 16 16 5172 1 . GLY 17 17 5172 1 . ASP 18 18 5172 1 . LEU 19 19 5172 1 . THR 20 20 5172 1 . GLY 21 21 5172 1 . ALA 22 22 5172 1 . SER 23 23 5172 1 . ALA 24 24 5172 1 . PRO 25 25 5172 1 . ALA 26 26 5172 1 . ILE 27 27 5172 1 . ASP 28 28 5172 1 . LYS 29 29 5172 1 . ALA 30 30 5172 1 . GLY 31 31 5172 1 . ALA 32 32 5172 1 . ASN 33 33 5172 1 . TYR 34 34 5172 1 . SER 35 35 5172 1 . GLU 36 36 5172 1 . GLU 37 37 5172 1 . GLU 38 38 5172 1 . ILE 39 39 5172 1 . LEU 40 40 5172 1 . ASP 41 41 5172 1 . ILE 42 42 5172 1 . ILE 43 43 5172 1 . LEU 44 44 5172 1 . ASN 45 45 5172 1 . GLY 46 46 5172 1 . GLN 47 47 5172 1 . GLY 48 48 5172 1 . GLY 49 49 5172 1 . MET 50 50 5172 1 . PRO 51 51 5172 1 . GLY 52 52 5172 1 . GLY 53 53 5172 1 . ILE 54 54 5172 1 . ALA 55 55 5172 1 . LYS 56 56 5172 1 . GLY 57 57 5172 1 . ALA 58 58 5172 1 . GLU 59 59 5172 1 . ALA 60 60 5172 1 . GLU 61 61 5172 1 . ALA 62 62 5172 1 . VAL 63 63 5172 1 . ALA 64 64 5172 1 . ALA 65 65 5172 1 . TRP 66 66 5172 1 . LEU 67 67 5172 1 . ALA 68 68 5172 1 . GLU 69 69 5172 1 . LYS 70 70 5172 1 . LYS 71 71 5172 1 stop_ save_ save_HEM_ox _Entity.Sf_category entity _Entity.Sf_framecode HEM_ox _Entity.Entry_ID 5172 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'PROTOPORPHYRIN IX CONTAINING FE' _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label $chem_comp_HEM_ox _Entity.Number_of_monomers 1 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'PROTOPORPHYRIN IX CONTAINING FE' common 5172 2 heme abbreviation 5172 2 HEME synonym 5172 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 . HEM_ox . 5172 2 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 . HEM_ox 1 1 5172 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 5172 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $cyt_c553 . 1474 . . 'Bacillus pasteurii' 'Bacillus pasteurii' . . Prokaryota . Bacillus pasteurii . . . . . . . . . . . . . . . . . . . . . 5172 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 5172 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $cyt_c553 . 'recombinant technology' 'Escherichia coli. Escherichia' . . . 'Escherichia coli.' Escherichia coli . . . . . . . . . . . . . . . DH5(.PET20b) . . . . . . 5172 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEM_ox _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEM_ox _Chem_comp.Entry_ID 5172 _Chem_comp.ID HEM_ox _Chem_comp.Provenance . _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code HEM_ox _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 1- _Chem_comp.Paramagnetic yes _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 N4 O4 FE1' _Chem_comp.Formula_weight . _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 'PROTOPORPHYRIN IX CONTAINING FE' common 5172 HEM_ox heme abbreviation 5172 HEM_ox 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 FE . FE . . FE . . . 3+ . 3+ 1 . . . . . . . . . . . . . . . . . . 5172 HEM_ox CHA . CHA . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox CHB . CHB . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox CHC . CHC . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox CHD . CHD . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox NA . 'N A' . . N . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox C1A . C1A . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox C2A . C2A . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox C3A . C3A . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox C4A . C4A . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox CMA . CMA . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox CAA . CAA . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox CBA . CBA . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox CGA . CGA . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox O1A . O1A . . O . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox O2A . O2A . . O . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox NB . 'N B' . . N . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox C1B . C1B . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox C2B . C2B . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox C3B . C3B . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox C4B . C4B . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox CMB . CMB . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox CAB . CAB . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox CBB . CBB . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox NC . 'N C' . . N . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox C1C . C1C . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox C2C . C2C . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox C3C . C3C . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox C4C . C4C . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox CMC . CMC . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox CAC . CAC . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox CBC . CBC . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox ND . 'N D' . . N . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox C1D . C1D . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox C2D . C2D . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox C3D . C3D . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox C4D . C4D . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox CMD . CMD . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox CAD . CAD . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox CBD . CBD . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox CGD . CGD . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox O1D . O1D . . O . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox O2D . O2D . . O . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox HHA . HHA . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox HHB . HHB . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox HHC . HHC . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox HHD . HHD . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox 1HMA . 1HMA . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox 2HMA . 2HMA . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox 3HMA . 3HMA . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox 1HAA . 1HAA . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox 2HAA . 2HAA . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox 1HBA . 1HBA . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox 2HBA . 2HBA . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox H2A . H2A . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox 1HMB . 1HMB . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox 2HMB . 2HMB . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox 3HMB . 3HMB . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox HAB . HAB . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox 1HBB . 1HBB . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox 2HBB . 2HBB . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox 1HMC . 1HMC . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox 2HMC . 2HMC . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox 3HMC . 3HMC . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox HAC . HAC . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox 1HBC . 1HBC . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox 2HBC . 2HBC . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox 1HMD . 1HMD . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox 2HMD . 2HMD . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox 3HMD . 3HMD . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox 1HAD . 1HAD . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox 2HAD . 2HAD . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox 1HBD . 1HBD . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox 2HBD . 2HBD . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox H2D . H2D . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5172 HEM_ox stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID . FE . 5172 HEM_ox . CHA . 5172 HEM_ox . CHB . 5172 HEM_ox . CHC . 5172 HEM_ox . CHD . 5172 HEM_ox . NA . 5172 HEM_ox . C1A . 5172 HEM_ox . C2A . 5172 HEM_ox . C3A . 5172 HEM_ox . C4A . 5172 HEM_ox . CMA . 5172 HEM_ox . CAA . 5172 HEM_ox . CBA . 5172 HEM_ox . CGA . 5172 HEM_ox . O1A . 5172 HEM_ox . O2A . 5172 HEM_ox . NB . 5172 HEM_ox . C1B . 5172 HEM_ox . C2B . 5172 HEM_ox . C3B . 5172 HEM_ox . C4B . 5172 HEM_ox . CMB . 5172 HEM_ox . CAB . 5172 HEM_ox . CBB . 5172 HEM_ox . NC . 5172 HEM_ox . C1C . 5172 HEM_ox . C2C . 5172 HEM_ox . C3C . 5172 HEM_ox . C4C . 5172 HEM_ox . CMC . 5172 HEM_ox . CAC . 5172 HEM_ox . CBC . 5172 HEM_ox . ND . 5172 HEM_ox . C1D . 5172 HEM_ox . C2D . 5172 HEM_ox . C3D . 5172 HEM_ox . C4D . 5172 HEM_ox . CMD . 5172 HEM_ox . CAD . 5172 HEM_ox . CBD . 5172 HEM_ox . CGD . 5172 HEM_ox . O1D . 5172 HEM_ox . O2D . 5172 HEM_ox . HHA . 5172 HEM_ox . HHB . 5172 HEM_ox . HHC . 5172 HEM_ox . HHD . 5172 HEM_ox . 1HMA . 5172 HEM_ox . 2HMA . 5172 HEM_ox . 3HMA . 5172 HEM_ox . 1HAA . 5172 HEM_ox . 2HAA . 5172 HEM_ox . 1HBA . 5172 HEM_ox . 2HBA . 5172 HEM_ox . H2A . 5172 HEM_ox . 1HMB . 5172 HEM_ox . 2HMB . 5172 HEM_ox . 3HMB . 5172 HEM_ox . HAB . 5172 HEM_ox . 1HBB . 5172 HEM_ox . 2HBB . 5172 HEM_ox . 1HMC . 5172 HEM_ox . 2HMC . 5172 HEM_ox . 3HMC . 5172 HEM_ox . HAC . 5172 HEM_ox . 1HBC . 5172 HEM_ox . 2HBC . 5172 HEM_ox . 1HMD . 5172 HEM_ox . 2HMD . 5172 HEM_ox . 3HMD . 5172 HEM_ox . 1HAD . 5172 HEM_ox . 2HAD . 5172 HEM_ox . 1HBD . 5172 HEM_ox . 2HBD . 5172 HEM_ox . H2D . 5172 HEM_ox 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 FE NA . . . . 5172 HEM_ox 2 . SING FE NB . . . . 5172 HEM_ox 3 . SING FE NC . . . . 5172 HEM_ox 4 . SING FE ND . . . . 5172 HEM_ox 5 . DOUB CHA C1A . . . . 5172 HEM_ox 6 . SING CHA C4D . . . . 5172 HEM_ox 7 . SING CHA HHA . . . . 5172 HEM_ox 8 . DOUB CHB C4A . . . . 5172 HEM_ox 9 . SING CHB C1B . . . . 5172 HEM_ox 10 . SING CHB HHB . . . . 5172 HEM_ox 11 . DOUB CHC C4B . . . . 5172 HEM_ox 12 . SING CHC C1C . . . . 5172 HEM_ox 13 . SING CHC HHC . . . . 5172 HEM_ox 14 . SING CHD C4C . . . . 5172 HEM_ox 15 . DOUB CHD C1D . . . . 5172 HEM_ox 16 . SING CHD HHD . . . . 5172 HEM_ox 17 . SING NA C1A . . . . 5172 HEM_ox 18 . SING NA C4A . . . . 5172 HEM_ox 19 . SING C1A C2A . . . . 5172 HEM_ox 20 . DOUB C2A C3A . . . . 5172 HEM_ox 21 . SING C2A CAA . . . . 5172 HEM_ox 22 . SING C3A C4A . . . . 5172 HEM_ox 23 . SING C3A CMA . . . . 5172 HEM_ox 24 . SING CMA 1HMA . . . . 5172 HEM_ox 25 . SING CMA 2HMA . . . . 5172 HEM_ox 26 . SING CMA 3HMA . . . . 5172 HEM_ox 27 . SING CAA CBA . . . . 5172 HEM_ox 28 . SING CAA 1HAA . . . . 5172 HEM_ox 29 . SING CAA 2HAA . . . . 5172 HEM_ox 30 . SING CBA CGA . . . . 5172 HEM_ox 31 . SING CBA 1HBA . . . . 5172 HEM_ox 32 . SING CBA 2HBA . . . . 5172 HEM_ox 33 . DOUB CGA O1A . . . . 5172 HEM_ox 34 . SING CGA O2A . . . . 5172 HEM_ox 35 . SING O2A H2A . . . . 5172 HEM_ox 36 . DOUB NB C1B . . . . 5172 HEM_ox 37 . SING NB C4B . . . . 5172 HEM_ox 38 . SING C1B C2B . . . . 5172 HEM_ox 39 . DOUB C2B C3B . . . . 5172 HEM_ox 40 . SING C2B CMB . . . . 5172 HEM_ox 41 . SING C3B C4B . . . . 5172 HEM_ox 42 . SING C3B CAB . . . . 5172 HEM_ox 43 . SING CMB 1HMB . . . . 5172 HEM_ox 44 . SING CMB 2HMB . . . . 5172 HEM_ox 45 . SING CMB 3HMB . . . . 5172 HEM_ox 46 . DOUB CAB CBB . . . . 5172 HEM_ox 47 . SING CAB HAB . . . . 5172 HEM_ox 48 . SING CBB 1HBB . . . . 5172 HEM_ox 49 . SING CBB 2HBB . . . . 5172 HEM_ox 50 . SING NC C1C . . . . 5172 HEM_ox 51 . SING NC C4C . . . . 5172 HEM_ox 52 . DOUB C1C C2C . . . . 5172 HEM_ox 53 . SING C2C C3C . . . . 5172 HEM_ox 54 . SING C2C CMC . . . . 5172 HEM_ox 55 . DOUB C3C C4C . . . . 5172 HEM_ox 56 . SING C3C CAC . . . . 5172 HEM_ox 57 . SING CMC 1HMC . . . . 5172 HEM_ox 58 . SING CMC 2HMC . . . . 5172 HEM_ox 59 . SING CMC 3HMC . . . . 5172 HEM_ox 60 . DOUB CAC CBC . . . . 5172 HEM_ox 61 . SING CAC HAC . . . . 5172 HEM_ox 62 . SING CBC 1HBC . . . . 5172 HEM_ox 63 . SING CBC 2HBC . . . . 5172 HEM_ox 64 . SING ND C1D . . . . 5172 HEM_ox 65 . DOUB ND C4D . . . . 5172 HEM_ox 66 . SING C1D C2D . . . . 5172 HEM_ox 67 . DOUB C2D C3D . . . . 5172 HEM_ox 68 . SING C2D CMD . . . . 5172 HEM_ox 69 . SING C3D C4D . . . . 5172 HEM_ox 70 . SING C3D CAD . . . . 5172 HEM_ox 71 . SING CMD 1HMD . . . . 5172 HEM_ox 72 . SING CMD 2HMD . . . . 5172 HEM_ox 73 . SING CMD 3HMD . . . . 5172 HEM_ox 74 . SING CAD CBD . . . . 5172 HEM_ox 75 . SING CAD 1HAD . . . . 5172 HEM_ox 76 . SING CAD 2HAD . . . . 5172 HEM_ox 77 . SING CBD CGD . . . . 5172 HEM_ox 78 . SING CBD 1HBD . . . . 5172 HEM_ox 79 . SING CBD 2HBD . . . . 5172 HEM_ox 80 . DOUB CGD O1D . . . . 5172 HEM_ox 81 . SING CGD O2D . . . . 5172 HEM_ox 82 . SING O2D H2D . . . . 5172 HEM_ox stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5172 _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 'Bacillus pasteurii cytochrome' '[U-98% 15N]' . . 1 $cyt_c553 . . . 1 1.5 mM . . . . 5172 1 2 'phosphate buffer' . . . . . . . 10 . . mM . . . . 5172 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5172 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'The temperature range is 288-298 K.' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.5 0.1 n/a 5172 1 temperature 293 0.1 K 5172 1 'ionic strength' 10 . mM 5172 1 pressure 1 . atm 5172 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5172 _Software.ID 1 _Software.Name XWINNMR _Software.Version 2.6 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing' 5172 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5172 _Software.ID 2 _Software.Name XEASY _Software.Version 1.3.13 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5172 2 assignment 5172 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 5172 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5172 _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 5172 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 5172 _NMR_spectrometer.ID 4 _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 5172 _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 . 400 . . . 5172 1 2 NMR_spectrometer_2 Bruker Avance . 600 . . . 5172 1 3 NMR_spectrometer_3 Bruker Avance . 700 . . . 5172 1 4 NMR_spectrometer_4 Bruker Avance . 800 . . . 5172 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 5172 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5172 1 2 NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5172 1 3 '1H-15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5172 1 4 '1D NOE' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5172 1 5 '3D NHHA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5172 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5172 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D TOCSY' _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5172 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name NOESY _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5172 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '1H-15N HSQC' _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5172 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '1D NOE' _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5172 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D NHHA' _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . 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 5172 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5172 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5172 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 5172 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-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 . 5172 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 VAL HA H 1 3.71 0.02 . 1 . . . . . . . . 5172 1 2 . 1 1 1 1 VAL HB H 1 1.64 0.02 . 1 . . . . . . . . 5172 1 3 . 1 1 1 1 VAL HG11 H 1 0.57 0.02 . 2 . . . . . . . . 5172 1 4 . 1 1 1 1 VAL HG12 H 1 0.57 0.02 . 2 . . . . . . . . 5172 1 5 . 1 1 1 1 VAL HG13 H 1 0.57 0.02 . 2 . . . . . . . . 5172 1 6 . 1 1 1 1 VAL HG21 H 1 0.73 0.02 . 2 . . . . . . . . 5172 1 7 . 1 1 1 1 VAL HG22 H 1 0.73 0.02 . 2 . . . . . . . . 5172 1 8 . 1 1 1 1 VAL HG23 H 1 0.73 0.02 . 2 . . . . . . . . 5172 1 9 . 1 1 2 2 ASP H H 1 8.43 0.02 . 1 . . . . . . . . 5172 1 10 . 1 1 2 2 ASP HA H 1 4.46 0.02 . 1 . . . . . . . . 5172 1 11 . 1 1 2 2 ASP HB2 H 1 2.37 0.02 . 1 . . . . . . . . 5172 1 12 . 1 1 2 2 ASP HB3 H 1 2.74 0.02 . 1 . . . . . . . . 5172 1 13 . 1 1 2 2 ASP N N 15 126.24 0.05 . 1 . . . . . . . . 5172 1 14 . 1 1 3 3 ALA H H 1 8.19 0.02 . 1 . . . . . . . . 5172 1 15 . 1 1 3 3 ALA HA H 1 3.12 0.02 . 1 . . . . . . . . 5172 1 16 . 1 1 3 3 ALA HB1 H 1 0.62 0.02 . 1 . . . . . . . . 5172 1 17 . 1 1 3 3 ALA HB2 H 1 0.62 0.02 . 1 . . . . . . . . 5172 1 18 . 1 1 3 3 ALA HB3 H 1 0.62 0.02 . 1 . . . . . . . . 5172 1 19 . 1 1 3 3 ALA N N 15 126.81 0.05 . 1 . . . . . . . . 5172 1 20 . 1 1 4 4 GLU H H 1 7.57 0.02 . 1 . . . . . . . . 5172 1 21 . 1 1 4 4 GLU HA H 1 2.48 0.02 . 1 . . . . . . . . 5172 1 22 . 1 1 4 4 GLU HB2 H 1 2.01 0.02 . 2 . . . . . . . . 5172 1 23 . 1 1 4 4 GLU HB3 H 1 1.97 0.02 . 2 . . . . . . . . 5172 1 24 . 1 1 4 4 GLU HG2 H 1 1.74 0.02 . 2 . . . . . . . . 5172 1 25 . 1 1 4 4 GLU HG3 H 1 1.55 0.02 . 2 . . . . . . . . 5172 1 26 . 1 1 4 4 GLU N N 15 115.33 0.05 . 1 . . . . . . . . 5172 1 27 . 1 1 5 5 ALA H H 1 7.05 0.02 . 1 . . . . . . . . 5172 1 28 . 1 1 5 5 ALA HA H 1 3.91 0.02 . 1 . . . . . . . . 5172 1 29 . 1 1 5 5 ALA HB1 H 1 1.25 0.02 . 1 . . . . . . . . 5172 1 30 . 1 1 5 5 ALA HB2 H 1 1.25 0.02 . 1 . . . . . . . . 5172 1 31 . 1 1 5 5 ALA HB3 H 1 1.25 0.02 . 1 . . . . . . . . 5172 1 32 . 1 1 5 5 ALA N N 15 120.88 0.05 . 1 . . . . . . . . 5172 1 33 . 1 1 6 6 VAL H H 1 7.43 0.02 . 1 . . . . . . . . 5172 1 34 . 1 1 6 6 VAL HA H 1 3.28 0.02 . 1 . . . . . . . . 5172 1 35 . 1 1 6 6 VAL HB H 1 1.49 0.02 . 1 . . . . . . . . 5172 1 36 . 1 1 6 6 VAL HG11 H 1 0.17 0.02 . 1 . . . . . . . . 5172 1 37 . 1 1 6 6 VAL HG12 H 1 0.17 0.02 . 1 . . . . . . . . 5172 1 38 . 1 1 6 6 VAL HG13 H 1 0.17 0.02 . 1 . . . . . . . . 5172 1 39 . 1 1 6 6 VAL HG21 H 1 0.61 0.02 . 1 . . . . . . . . 5172 1 40 . 1 1 6 6 VAL HG22 H 1 0.61 0.02 . 1 . . . . . . . . 5172 1 41 . 1 1 6 6 VAL HG23 H 1 0.61 0.02 . 1 . . . . . . . . 5172 1 42 . 1 1 6 6 VAL N N 15 118.54 0.05 . 1 . . . . . . . . 5172 1 43 . 1 1 7 7 VAL H H 1 7.80 0.02 . 1 . . . . . . . . 5172 1 44 . 1 1 7 7 VAL HA H 1 3.11 0.02 . 1 . . . . . . . . 5172 1 45 . 1 1 7 7 VAL HB H 1 1.77 0.02 . 1 . . . . . . . . 5172 1 46 . 1 1 7 7 VAL HG11 H 1 0.78 0.02 . 1 . . . . . . . . 5172 1 47 . 1 1 7 7 VAL HG12 H 1 0.78 0.02 . 1 . . . . . . . . 5172 1 48 . 1 1 7 7 VAL HG13 H 1 0.78 0.02 . 1 . . . . . . . . 5172 1 49 . 1 1 7 7 VAL HG21 H 1 0.25 0.02 . 1 . . . . . . . . 5172 1 50 . 1 1 7 7 VAL HG22 H 1 0.25 0.02 . 1 . . . . . . . . 5172 1 51 . 1 1 7 7 VAL HG23 H 1 0.25 0.02 . 1 . . . . . . . . 5172 1 52 . 1 1 7 7 VAL N N 15 120.50 0.05 . 1 . . . . . . . . 5172 1 53 . 1 1 8 8 GLN H H 1 7.91 0.02 . 1 . . . . . . . . 5172 1 54 . 1 1 8 8 GLN HA H 1 4.17 0.02 . 1 . . . . . . . . 5172 1 55 . 1 1 8 8 GLN HB2 H 1 2.16 0.02 . 1 . . . . . . . . 5172 1 56 . 1 1 8 8 GLN HB3 H 1 2.26 0.02 . 1 . . . . . . . . 5172 1 57 . 1 1 8 8 GLN HG2 H 1 2.61 0.02 . 2 . . . . . . . . 5172 1 58 . 1 1 8 8 GLN HG3 H 1 2.54 0.02 . 2 . . . . . . . . 5172 1 59 . 1 1 8 8 GLN HE21 H 1 7.81 0.02 . 1 . . . . . . . . 5172 1 60 . 1 1 8 8 GLN HE22 H 1 7.25 0.02 . 1 . . . . . . . . 5172 1 61 . 1 1 8 8 GLN N N 15 118.26 0.05 . 1 . . . . . . . . 5172 1 62 . 1 1 8 8 GLN NE2 N 15 112.21 0.05 . 1 . . . . . . . . 5172 1 63 . 1 1 9 9 GLN H H 1 7.61 0.02 . 1 . . . . . . . . 5172 1 64 . 1 1 9 9 GLN HA H 1 4.19 0.02 . 1 . . . . . . . . 5172 1 65 . 1 1 9 9 GLN HB2 H 1 2.00 0.02 . 2 . . . . . . . . 5172 1 66 . 1 1 9 9 GLN HB3 H 1 2.27 0.02 . 2 . . . . . . . . 5172 1 67 . 1 1 9 9 GLN HG2 H 1 2.44 0.02 . 2 . . . . . . . . 5172 1 68 . 1 1 9 9 GLN HE21 H 1 7.43 0.02 . 2 . . . . . . . . 5172 1 69 . 1 1 9 9 GLN HE22 H 1 6.77 0.02 . 2 . . . . . . . . 5172 1 70 . 1 1 9 9 GLN N N 15 115.87 0.05 . 1 . . . . . . . . 5172 1 71 . 1 1 9 9 GLN NE2 N 15 111.12 0.05 . 1 . . . . . . . . 5172 1 72 . 1 1 10 10 LYS H H 1 8.34 0.02 . 1 . . . . . . . . 5172 1 73 . 1 1 10 10 LYS HA H 1 4.31 0.02 . 1 . . . . . . . . 5172 1 74 . 1 1 10 10 LYS HB2 H 1 1.07 0.02 . 2 . . . . . . . . 5172 1 75 . 1 1 10 10 LYS HB3 H 1 0.86 0.02 . 2 . . . . . . . . 5172 1 76 . 1 1 10 10 LYS HG2 H 1 1.21 0.02 . 2 . . . . . . . . 5172 1 77 . 1 1 10 10 LYS HG3 H 1 0.97 0.02 . 2 . . . . . . . . 5172 1 78 . 1 1 10 10 LYS HD2 H 1 0.93 0.02 . 2 . . . . . . . . 5172 1 79 . 1 1 10 10 LYS HE2 H 1 2.74 0.02 . 2 . . . . . . . . 5172 1 80 . 1 1 10 10 LYS N N 15 112.80 0.05 . 1 . . . . . . . . 5172 1 81 . 1 1 11 11 CYS H H 1 8.54 0.02 . 1 . . . . . . . . 5172 1 82 . 1 1 11 11 CYS HA H 1 4.63 0.02 . 1 . . . . . . . . 5172 1 83 . 1 1 11 11 CYS HB2 H 1 2.88 0.02 . 1 . . . . . . . . 5172 1 84 . 1 1 11 11 CYS HB3 H 1 2.92 0.02 . 1 . . . . . . . . 5172 1 85 . 1 1 11 11 CYS N N 15 113.82 0.05 . 1 . . . . . . . . 5172 1 86 . 1 1 12 12 ILE H H 1 7.84 0.02 . 1 . . . . . . . . 5172 1 87 . 1 1 12 12 ILE HA H 1 5.86 0.02 . 1 . . . . . . . . 5172 1 88 . 1 1 12 12 ILE HB H 1 2.63 0.02 . 1 . . . . . . . . 5172 1 89 . 1 1 12 12 ILE HG12 H 1 1.94 0.02 . 2 . . . . . . . . 5172 1 90 . 1 1 12 12 ILE HG13 H 1 1.86 0.02 . 2 . . . . . . . . 5172 1 91 . 1 1 12 12 ILE HG21 H 1 1.79 0.02 . 1 . . . . . . . . 5172 1 92 . 1 1 12 12 ILE HG22 H 1 1.79 0.02 . 1 . . . . . . . . 5172 1 93 . 1 1 12 12 ILE HG23 H 1 1.79 0.02 . 1 . . . . . . . . 5172 1 94 . 1 1 12 12 ILE HD11 H 1 1.37 0.02 . 1 . . . . . . . . 5172 1 95 . 1 1 12 12 ILE HD12 H 1 1.37 0.02 . 1 . . . . . . . . 5172 1 96 . 1 1 12 12 ILE HD13 H 1 1.37 0.02 . 1 . . . . . . . . 5172 1 97 . 1 1 12 12 ILE N N 15 113.75 0.05 . 1 . . . . . . . . 5172 1 98 . 1 1 13 13 SER HA H 1 4.77 0.02 . 1 . . . . . . . . 5172 1 99 . 1 1 13 13 SER HB2 H 1 4.34 0.02 . 2 . . . . . . . . 5172 1 100 . 1 1 13 13 SER HB3 H 1 4.28 0.02 . 2 . . . . . . . . 5172 1 101 . 1 1 14 14 CYS H H 1 8.65 0.02 . 1 . . . . . . . . 5172 1 102 . 1 1 14 14 CYS HB2 H 1 6.94 0.02 . 1 . . . . . . . . 5172 1 103 . 1 1 14 14 CYS HB3 H 1 3.72 0.02 . 1 . . . . . . . . 5172 1 104 . 1 1 14 14 CYS N N 15 117.58 0.05 . 1 . . . . . . . . 5172 1 105 . 1 1 15 15 HIS H H 1 13.01 0.02 . 1 . . . . . . . . 5172 1 106 . 1 1 15 15 HIS HA H 1 10.34 0.02 . 1 . . . . . . . . 5172 1 107 . 1 1 15 15 HIS HB2 H 1 10.16 0.02 . 1 . . . . . . . . 5172 1 108 . 1 1 15 15 HIS HB3 H 1 15.88 0.02 . 1 . . . . . . . . 5172 1 109 . 1 1 15 15 HIS HD1 H 1 15.92 0.02 . 1 . . . . . . . . 5172 1 110 . 1 1 15 15 HIS HD2 H 1 26.69 0.02 . 1 . . . . . . . . 5172 1 111 . 1 1 15 15 HIS HE1 H 1 -20.25 0.02 . 1 . . . . . . . . 5172 1 112 . 1 1 15 15 HIS N N 15 116.43 0.05 . 1 . . . . . . . . 5172 1 113 . 1 1 16 16 GLY H H 1 10.34 0.02 . 1 . . . . . . . . 5172 1 114 . 1 1 16 16 GLY HA2 H 1 4.92 0.02 . 2 . . . . . . . . 5172 1 115 . 1 1 16 16 GLY HA3 H 1 5.86 0.02 . 2 . . . . . . . . 5172 1 116 . 1 1 16 16 GLY N N 15 112.73 0.05 . 1 . . . . . . . . 5172 1 117 . 1 1 17 17 GLY H H 1 9.55 0.02 . 1 . . . . . . . . 5172 1 118 . 1 1 17 17 GLY HA2 H 1 4.43 0.02 . 1 . . . . . . . . 5172 1 119 . 1 1 17 17 GLY HA3 H 1 4.50 0.02 . 1 . . . . . . . . 5172 1 120 . 1 1 17 17 GLY N N 15 110.61 0.05 . 1 . . . . . . . . 5172 1 121 . 1 1 18 18 ASP H H 1 8.45 0.02 . 1 . . . . . . . . 5172 1 122 . 1 1 18 18 ASP HA H 1 5.20 0.02 . 1 . . . . . . . . 5172 1 123 . 1 1 18 18 ASP HB2 H 1 3.43 0.02 . 2 . . . . . . . . 5172 1 124 . 1 1 18 18 ASP HB3 H 1 2.97 0.02 . 2 . . . . . . . . 5172 1 125 . 1 1 18 18 ASP N N 15 117.17 0.05 . 1 . . . . . . . . 5172 1 126 . 1 1 19 19 LEU H H 1 8.98 0.02 . 1 . . . . . . . . 5172 1 127 . 1 1 19 19 LEU HA H 1 5.60 0.02 . 1 . . . . . . . . 5172 1 128 . 1 1 19 19 LEU HB2 H 1 2.85 0.02 . 1 . . . . . . . . 5172 1 129 . 1 1 19 19 LEU HB3 H 1 2.47 0.02 . 1 . . . . . . . . 5172 1 130 . 1 1 19 19 LEU HG H 1 2.17 0.02 . 1 . . . . . . . . 5172 1 131 . 1 1 19 19 LEU HD11 H 1 1.16 0.02 . 2 . . . . . . . . 5172 1 132 . 1 1 19 19 LEU HD12 H 1 1.16 0.02 . 2 . . . . . . . . 5172 1 133 . 1 1 19 19 LEU HD13 H 1 1.16 0.02 . 2 . . . . . . . . 5172 1 134 . 1 1 19 19 LEU HD21 H 1 1.83 0.02 . 2 . . . . . . . . 5172 1 135 . 1 1 19 19 LEU HD22 H 1 1.83 0.02 . 2 . . . . . . . . 5172 1 136 . 1 1 19 19 LEU HD23 H 1 1.83 0.02 . 2 . . . . . . . . 5172 1 137 . 1 1 19 19 LEU N N 15 110.13 0.05 . 1 . . . . . . . . 5172 1 138 . 1 1 20 20 THR H H 1 8.77 0.02 . 1 . . . . . . . . 5172 1 139 . 1 1 20 20 THR HA H 1 5.08 0.02 . 1 . . . . . . . . 5172 1 140 . 1 1 20 20 THR HG21 H 1 1.52 0.02 . 1 . . . . . . . . 5172 1 141 . 1 1 20 20 THR HG22 H 1 1.52 0.02 . 1 . . . . . . . . 5172 1 142 . 1 1 20 20 THR HG23 H 1 1.52 0.02 . 1 . . . . . . . . 5172 1 143 . 1 1 20 20 THR N N 15 107.75 0.05 . 1 . . . . . . . . 5172 1 144 . 1 1 21 21 GLY H H 1 9.75 0.02 . 1 . . . . . . . . 5172 1 145 . 1 1 21 21 GLY HA2 H 1 5.38 0.02 . 1 . . . . . . . . 5172 1 146 . 1 1 21 21 GLY HA3 H 1 5.59 0.02 . 1 . . . . . . . . 5172 1 147 . 1 1 21 21 GLY N N 15 112.80 0.05 . 1 . . . . . . . . 5172 1 148 . 1 1 22 22 ALA H H 1 9.81 0.02 . 1 . . . . . . . . 5172 1 149 . 1 1 22 22 ALA HA H 1 5.08 0.02 . 1 . . . . . . . . 5172 1 150 . 1 1 22 22 ALA HB1 H 1 2.38 0.02 . 1 . . . . . . . . 5172 1 151 . 1 1 22 22 ALA HB2 H 1 2.38 0.02 . 1 . . . . . . . . 5172 1 152 . 1 1 22 22 ALA HB3 H 1 2.38 0.02 . 1 . . . . . . . . 5172 1 153 . 1 1 22 22 ALA N N 15 126.70 0.05 . 1 . . . . . . . . 5172 1 154 . 1 1 23 23 SER H H 1 9.02 0.02 . 1 . . . . . . . . 5172 1 155 . 1 1 23 23 SER HA H 1 4.31 0.02 . 1 . . . . . . . . 5172 1 156 . 1 1 23 23 SER HB2 H 1 4.00 0.02 . 2 . . . . . . . . 5172 1 157 . 1 1 23 23 SER HB3 H 1 3.73 0.02 . 2 . . . . . . . . 5172 1 158 . 1 1 23 23 SER HG H 1 6.10 0.02 . 1 . . . . . . . . 5172 1 159 . 1 1 23 23 SER N N 15 119.70 0.05 . 1 . . . . . . . . 5172 1 160 . 1 1 24 24 ALA H H 1 9.31 0.02 . 1 . . . . . . . . 5172 1 161 . 1 1 24 24 ALA HA H 1 3.65 0.02 . 1 . . . . . . . . 5172 1 162 . 1 1 24 24 ALA HB1 H 1 0.44 0.02 . 1 . . . . . . . . 5172 1 163 . 1 1 24 24 ALA HB2 H 1 0.44 0.02 . 1 . . . . . . . . 5172 1 164 . 1 1 24 24 ALA HB3 H 1 0.44 0.02 . 1 . . . . . . . . 5172 1 165 . 1 1 24 24 ALA N N 15 124.62 0.05 . 1 . . . . . . . . 5172 1 166 . 1 1 25 25 PRO HA H 1 4.74 0.02 . 1 . . . . . . . . 5172 1 167 . 1 1 25 25 PRO HB2 H 1 1.10 0.02 . 1 . . . . . . . . 5172 1 168 . 1 1 25 25 PRO HB3 H 1 2.00 0.02 . 1 . . . . . . . . 5172 1 169 . 1 1 25 25 PRO HG2 H 1 0.73 0.02 . 2 . . . . . . . . 5172 1 170 . 1 1 25 25 PRO HG3 H 1 -0.25 0.02 . 2 . . . . . . . . 5172 1 171 . 1 1 25 25 PRO HD2 H 1 -0.53 0.02 . 1 . . . . . . . . 5172 1 172 . 1 1 25 25 PRO HD3 H 1 1.94 0.02 . 1 . . . . . . . . 5172 1 173 . 1 1 26 26 ALA H H 1 9.19 0.02 . 1 . . . . . . . . 5172 1 174 . 1 1 26 26 ALA HA H 1 5.48 0.02 . 1 . . . . . . . . 5172 1 175 . 1 1 26 26 ALA HB1 H 1 1.95 0.02 . 1 . . . . . . . . 5172 1 176 . 1 1 26 26 ALA HB2 H 1 1.95 0.02 . 1 . . . . . . . . 5172 1 177 . 1 1 26 26 ALA HB3 H 1 1.95 0.02 . 1 . . . . . . . . 5172 1 178 . 1 1 26 26 ALA N N 15 123.80 0.05 . 1 . . . . . . . . 5172 1 179 . 1 1 27 27 ILE H H 1 9.91 0.02 . 1 . . . . . . . . 5172 1 180 . 1 1 27 27 ILE HA H 1 4.44 0.02 . 1 . . . . . . . . 5172 1 181 . 1 1 27 27 ILE HB H 1 1.12 0.02 . 1 . . . . . . . . 5172 1 182 . 1 1 27 27 ILE HG12 H 1 3.21 0.02 . 2 . . . . . . . . 5172 1 183 . 1 1 27 27 ILE HG13 H 1 2.05 0.02 . 2 . . . . . . . . 5172 1 184 . 1 1 27 27 ILE HG21 H 1 -0.50 0.02 . 1 . . . . . . . . 5172 1 185 . 1 1 27 27 ILE HG22 H 1 -0.50 0.02 . 1 . . . . . . . . 5172 1 186 . 1 1 27 27 ILE HG23 H 1 -0.50 0.02 . 1 . . . . . . . . 5172 1 187 . 1 1 27 27 ILE HD11 H 1 -1.02 0.02 . 1 . . . . . . . . 5172 1 188 . 1 1 27 27 ILE HD12 H 1 -1.02 0.02 . 1 . . . . . . . . 5172 1 189 . 1 1 27 27 ILE HD13 H 1 -1.02 0.02 . 1 . . . . . . . . 5172 1 190 . 1 1 27 27 ILE N N 15 112.38 0.05 . 1 . . . . . . . . 5172 1 191 . 1 1 28 28 ASP H H 1 9.19 0.02 . 1 . . . . . . . . 5172 1 192 . 1 1 28 28 ASP HA H 1 4.01 0.02 . 1 . . . . . . . . 5172 1 193 . 1 1 28 28 ASP HB2 H 1 2.77 0.02 . 2 . . . . . . . . 5172 1 194 . 1 1 28 28 ASP HB3 H 1 2.85 0.02 . 2 . . . . . . . . 5172 1 195 . 1 1 28 28 ASP N N 15 120.73 0.05 . 1 . . . . . . . . 5172 1 196 . 1 1 29 29 LYS H H 1 8.10 0.02 . 1 . . . . . . . . 5172 1 197 . 1 1 29 29 LYS HA H 1 4.26 0.02 . 1 . . . . . . . . 5172 1 198 . 1 1 29 29 LYS HB2 H 1 1.27 0.02 . 2 . . . . . . . . 5172 1 199 . 1 1 29 29 LYS HB3 H 1 1.75 0.02 . 2 . . . . . . . . 5172 1 200 . 1 1 29 29 LYS HG2 H 1 1.19 0.02 . 2 . . . . . . . . 5172 1 201 . 1 1 29 29 LYS HG3 H 1 1.04 0.02 . 2 . . . . . . . . 5172 1 202 . 1 1 29 29 LYS HD2 H 1 1.41 0.02 . 2 . . . . . . . . 5172 1 203 . 1 1 29 29 LYS HD3 H 1 1.58 0.02 . 2 . . . . . . . . 5172 1 204 . 1 1 29 29 LYS HE2 H 1 2.91 0.02 . 2 . . . . . . . . 5172 1 205 . 1 1 29 29 LYS N N 15 117.92 0.05 . 1 . . . . . . . . 5172 1 206 . 1 1 30 30 ALA H H 1 6.87 0.02 . 1 . . . . . . . . 5172 1 207 . 1 1 30 30 ALA HA H 1 3.84 0.02 . 1 . . . . . . . . 5172 1 208 . 1 1 30 30 ALA HB1 H 1 0.62 0.02 . 1 . . . . . . . . 5172 1 209 . 1 1 30 30 ALA HB2 H 1 0.62 0.02 . 1 . . . . . . . . 5172 1 210 . 1 1 30 30 ALA HB3 H 1 0.62 0.02 . 1 . . . . . . . . 5172 1 211 . 1 1 30 30 ALA N N 15 120.66 0.05 . 1 . . . . . . . . 5172 1 212 . 1 1 31 31 GLY H H 1 8.05 0.02 . 1 . . . . . . . . 5172 1 213 . 1 1 31 31 GLY HA2 H 1 4.13 0.02 . 1 . . . . . . . . 5172 1 214 . 1 1 31 31 GLY HA3 H 1 3.49 0.02 . 1 . . . . . . . . 5172 1 215 . 1 1 31 31 GLY N N 15 104.18 0.05 . 1 . . . . . . . . 5172 1 216 . 1 1 32 32 ALA H H 1 7.87 0.02 . 1 . . . . . . . . 5172 1 217 . 1 1 32 32 ALA HA H 1 4.14 0.02 . 1 . . . . . . . . 5172 1 218 . 1 1 32 32 ALA HB1 H 1 1.50 0.02 . 1 . . . . . . . . 5172 1 219 . 1 1 32 32 ALA HB2 H 1 1.50 0.02 . 1 . . . . . . . . 5172 1 220 . 1 1 32 32 ALA HB3 H 1 1.50 0.02 . 1 . . . . . . . . 5172 1 221 . 1 1 32 32 ALA N N 15 120.59 0.05 . 1 . . . . . . . . 5172 1 222 . 1 1 33 33 ASN H H 1 7.30 0.02 . 1 . . . . . . . . 5172 1 223 . 1 1 33 33 ASN HA H 1 4.52 0.02 . 1 . . . . . . . . 5172 1 224 . 1 1 33 33 ASN HB2 H 1 2.09 0.02 . 2 . . . . . . . . 5172 1 225 . 1 1 33 33 ASN HB3 H 1 2.05 0.02 . 2 . . . . . . . . 5172 1 226 . 1 1 33 33 ASN HD21 H 1 6.69 0.02 . 2 . . . . . . . . 5172 1 227 . 1 1 33 33 ASN HD22 H 1 7.02 0.02 . 2 . . . . . . . . 5172 1 228 . 1 1 33 33 ASN N N 15 113.41 0.05 . 1 . . . . . . . . 5172 1 229 . 1 1 33 33 ASN ND2 N 15 113.24 0.05 . 1 . . . . . . . . 5172 1 230 . 1 1 34 34 TYR H H 1 7.85 0.02 . 1 . . . . . . . . 5172 1 231 . 1 1 34 34 TYR HA H 1 4.93 0.02 . 1 . . . . . . . . 5172 1 232 . 1 1 34 34 TYR HB2 H 1 2.19 0.02 . 2 . . . . . . . . 5172 1 233 . 1 1 34 34 TYR HB3 H 1 3.12 0.02 . 2 . . . . . . . . 5172 1 234 . 1 1 34 34 TYR HD1 H 1 6.98 0.02 . 3 . . . . . . . . 5172 1 235 . 1 1 34 34 TYR HE1 H 1 6.59 0.02 . 3 . . . . . . . . 5172 1 236 . 1 1 34 34 TYR N N 15 118.50 0.05 . 1 . . . . . . . . 5172 1 237 . 1 1 35 35 SER H H 1 9.16 0.02 . 1 . . . . . . . . 5172 1 238 . 1 1 35 35 SER HA H 1 4.49 0.02 . 1 . . . . . . . . 5172 1 239 . 1 1 35 35 SER HB2 H 1 4.38 0.02 . 2 . . . . . . . . 5172 1 240 . 1 1 35 35 SER HB3 H 1 3.99 0.02 . 2 . . . . . . . . 5172 1 241 . 1 1 35 35 SER N N 15 115.12 0.05 . 1 . . . . . . . . 5172 1 242 . 1 1 36 36 GLU H H 1 9.01 0.02 . 1 . . . . . . . . 5172 1 243 . 1 1 36 36 GLU HA H 1 3.45 0.02 . 1 . . . . . . . . 5172 1 244 . 1 1 36 36 GLU HB2 H 1 1.89 0.02 . 2 . . . . . . . . 5172 1 245 . 1 1 36 36 GLU HB3 H 1 1.93 0.02 . 2 . . . . . . . . 5172 1 246 . 1 1 36 36 GLU HG2 H 1 1.81 0.02 . 2 . . . . . . . . 5172 1 247 . 1 1 36 36 GLU HG3 H 1 1.71 0.02 . 2 . . . . . . . . 5172 1 248 . 1 1 36 36 GLU N N 15 121.82 0.05 . 1 . . . . . . . . 5172 1 249 . 1 1 37 37 GLU H H 1 8.75 0.02 . 1 . . . . . . . . 5172 1 250 . 1 1 37 37 GLU HA H 1 3.93 0.02 . 1 . . . . . . . . 5172 1 251 . 1 1 37 37 GLU HB2 H 1 1.98 0.02 . 2 . . . . . . . . 5172 1 252 . 1 1 37 37 GLU HB3 H 1 2.06 0.02 . 2 . . . . . . . . 5172 1 253 . 1 1 37 37 GLU HG2 H 1 2.40 0.02 . 2 . . . . . . . . 5172 1 254 . 1 1 37 37 GLU HG3 H 1 2.34 0.02 . 2 . . . . . . . . 5172 1 255 . 1 1 37 37 GLU N N 15 116.56 0.05 . 1 . . . . . . . . 5172 1 256 . 1 1 38 38 GLU H H 1 7.87 0.02 . 1 . . . . . . . . 5172 1 257 . 1 1 38 38 GLU HA H 1 4.29 0.02 . 1 . . . . . . . . 5172 1 258 . 1 1 38 38 GLU HB2 H 1 2.69 0.02 . 1 . . . . . . . . 5172 1 259 . 1 1 38 38 GLU HB3 H 1 2.23 0.02 . 1 . . . . . . . . 5172 1 260 . 1 1 38 38 GLU HG2 H 1 2.55 0.02 . 2 . . . . . . . . 5172 1 261 . 1 1 38 38 GLU HG3 H 1 2.52 0.02 . 2 . . . . . . . . 5172 1 262 . 1 1 38 38 GLU N N 15 120.38 0.05 . 1 . . . . . . . . 5172 1 263 . 1 1 39 39 ILE H H 1 8.37 0.02 . 1 . . . . . . . . 5172 1 264 . 1 1 39 39 ILE HA H 1 3.09 0.02 . 1 . . . . . . . . 5172 1 265 . 1 1 39 39 ILE HB H 1 1.49 0.02 . 1 . . . . . . . . 5172 1 266 . 1 1 39 39 ILE HG12 H 1 1.00 0.02 . 2 . . . . . . . . 5172 1 267 . 1 1 39 39 ILE HG13 H 1 0.35 0.02 . 2 . . . . . . . . 5172 1 268 . 1 1 39 39 ILE HG21 H 1 0.21 0.02 . 1 . . . . . . . . 5172 1 269 . 1 1 39 39 ILE HG22 H 1 0.21 0.02 . 1 . . . . . . . . 5172 1 270 . 1 1 39 39 ILE HG23 H 1 0.21 0.02 . 1 . . . . . . . . 5172 1 271 . 1 1 39 39 ILE HD11 H 1 0.10 0.02 . 1 . . . . . . . . 5172 1 272 . 1 1 39 39 ILE HD12 H 1 0.10 0.02 . 1 . . . . . . . . 5172 1 273 . 1 1 39 39 ILE HD13 H 1 0.10 0.02 . 1 . . . . . . . . 5172 1 274 . 1 1 39 39 ILE N N 15 119.77 0.05 . 1 . . . . . . . . 5172 1 275 . 1 1 40 40 LEU H H 1 8.47 0.02 . 1 . . . . . . . . 5172 1 276 . 1 1 40 40 LEU HA H 1 3.72 0.02 . 1 . . . . . . . . 5172 1 277 . 1 1 40 40 LEU HB2 H 1 1.16 0.02 . 1 . . . . . . . . 5172 1 278 . 1 1 40 40 LEU HB3 H 1 2.05 0.02 . 1 . . . . . . . . 5172 1 279 . 1 1 40 40 LEU HG H 1 1.69 0.02 . 1 . . . . . . . . 5172 1 280 . 1 1 40 40 LEU HD11 H 1 0.70 0.02 . 1 . . . . . . . . 5172 1 281 . 1 1 40 40 LEU HD12 H 1 0.70 0.02 . 1 . . . . . . . . 5172 1 282 . 1 1 40 40 LEU HD13 H 1 0.70 0.02 . 1 . . . . . . . . 5172 1 283 . 1 1 40 40 LEU HD21 H 1 0.95 0.02 . 1 . . . . . . . . 5172 1 284 . 1 1 40 40 LEU HD22 H 1 0.95 0.02 . 1 . . . . . . . . 5172 1 285 . 1 1 40 40 LEU HD23 H 1 0.95 0.02 . 1 . . . . . . . . 5172 1 286 . 1 1 40 40 LEU N N 15 120.18 0.05 . 1 . . . . . . . . 5172 1 287 . 1 1 41 41 ASP H H 1 8.01 0.02 . 1 . . . . . . . . 5172 1 288 . 1 1 41 41 ASP HA H 1 4.86 0.02 . 1 . . . . . . . . 5172 1 289 . 1 1 41 41 ASP HB2 H 1 3.36 0.02 . 2 . . . . . . . . 5172 1 290 . 1 1 41 41 ASP HB3 H 1 3.11 0.02 . 2 . . . . . . . . 5172 1 291 . 1 1 41 41 ASP N N 15 118.06 0.05 . 1 . . . . . . . . 5172 1 292 . 1 1 42 42 ILE H H 1 8.50 0.02 . 1 . . . . . . . . 5172 1 293 . 1 1 42 42 ILE HA H 1 5.85 0.02 . 1 . . . . . . . . 5172 1 294 . 1 1 42 42 ILE HB H 1 2.99 0.02 . 1 . . . . . . . . 5172 1 295 . 1 1 42 42 ILE HG12 H 1 2.65 0.02 . 2 . . . . . . . . 5172 1 296 . 1 1 42 42 ILE HG21 H 1 6.23 0.02 . 1 . . . . . . . . 5172 1 297 . 1 1 42 42 ILE HG22 H 1 6.23 0.02 . 1 . . . . . . . . 5172 1 298 . 1 1 42 42 ILE HG23 H 1 6.23 0.02 . 1 . . . . . . . . 5172 1 299 . 1 1 42 42 ILE HD11 H 1 0.89 0.02 . 1 . . . . . . . . 5172 1 300 . 1 1 42 42 ILE HD12 H 1 0.89 0.02 . 1 . . . . . . . . 5172 1 301 . 1 1 42 42 ILE HD13 H 1 0.89 0.02 . 1 . . . . . . . . 5172 1 302 . 1 1 42 42 ILE N N 15 121.14 0.05 . 1 . . . . . . . . 5172 1 303 . 1 1 43 43 ILE H H 1 8.81 0.02 . 1 . . . . . . . . 5172 1 304 . 1 1 43 43 ILE HA H 1 5.05 0.02 . 1 . . . . . . . . 5172 1 305 . 1 1 43 43 ILE HB H 1 1.82 0.02 . 1 . . . . . . . . 5172 1 306 . 1 1 43 43 ILE HG12 H 1 -1.67 0.02 . 1 . . . . . . . . 5172 1 307 . 1 1 43 43 ILE HG13 H 1 1.11 0.02 . 1 . . . . . . . . 5172 1 308 . 1 1 43 43 ILE HG21 H 1 -0.29 0.02 . 1 . . . . . . . . 5172 1 309 . 1 1 43 43 ILE HG22 H 1 -0.29 0.02 . 1 . . . . . . . . 5172 1 310 . 1 1 43 43 ILE HG23 H 1 -0.29 0.02 . 1 . . . . . . . . 5172 1 311 . 1 1 43 43 ILE HD11 H 1 -0.41 0.02 . 1 . . . . . . . . 5172 1 312 . 1 1 43 43 ILE HD12 H 1 -0.41 0.02 . 1 . . . . . . . . 5172 1 313 . 1 1 43 43 ILE HD13 H 1 -0.41 0.02 . 1 . . . . . . . . 5172 1 314 . 1 1 43 43 ILE N N 15 118.20 0.05 . 1 . . . . . . . . 5172 1 315 . 1 1 44 44 LEU H H 1 9.89 0.02 . 1 . . . . . . . . 5172 1 316 . 1 1 44 44 LEU HA H 1 4.63 0.02 . 1 . . . . . . . . 5172 1 317 . 1 1 44 44 LEU HB2 H 1 1.78 0.02 . 2 . . . . . . . . 5172 1 318 . 1 1 44 44 LEU HB3 H 1 2.37 0.02 . 2 . . . . . . . . 5172 1 319 . 1 1 44 44 LEU HG H 1 1.08 0.02 . 1 . . . . . . . . 5172 1 320 . 1 1 44 44 LEU HD11 H 1 2.07 0.02 . 1 . . . . . . . . 5172 1 321 . 1 1 44 44 LEU HD12 H 1 2.07 0.02 . 1 . . . . . . . . 5172 1 322 . 1 1 44 44 LEU HD13 H 1 2.07 0.02 . 1 . . . . . . . . 5172 1 323 . 1 1 44 44 LEU N N 15 118.06 0.05 . 1 . . . . . . . . 5172 1 324 . 1 1 45 45 ASN H H 1 10.16 0.02 . 1 . . . . . . . . 5172 1 325 . 1 1 45 45 ASN HA H 1 5.86 0.02 . 1 . . . . . . . . 5172 1 326 . 1 1 45 45 ASN HB2 H 1 3.89 0.02 . 1 . . . . . . . . 5172 1 327 . 1 1 45 45 ASN HB3 H 1 3.64 0.02 . 1 . . . . . . . . 5172 1 328 . 1 1 45 45 ASN HD21 H 1 8.62 0.02 . 2 . . . . . . . . 5172 1 329 . 1 1 45 45 ASN HD22 H 1 7.48 0.02 . 2 . . . . . . . . 5172 1 330 . 1 1 45 45 ASN N N 15 114.37 0.05 . 1 . . . . . . . . 5172 1 331 . 1 1 45 45 ASN ND2 N 15 116.83 0.05 . 1 . . . . . . . . 5172 1 332 . 1 1 46 46 GLY H H 1 10.52 0.02 . 1 . . . . . . . . 5172 1 333 . 1 1 46 46 GLY HA2 H 1 8.64 0.02 . 1 . . . . . . . . 5172 1 334 . 1 1 46 46 GLY HA3 H 1 6.88 0.02 . 1 . . . . . . . . 5172 1 335 . 1 1 46 46 GLY N N 15 114.09 0.05 . 1 . . . . . . . . 5172 1 336 . 1 1 47 47 GLN H H 1 11.57 0.02 . 1 . . . . . . . . 5172 1 337 . 1 1 47 47 GLN HA H 1 5.78 0.02 . 1 . . . . . . . . 5172 1 338 . 1 1 47 47 GLN HB2 H 1 4.80 0.02 . 2 . . . . . . . . 5172 1 339 . 1 1 47 47 GLN HB3 H 1 4.73 0.02 . 2 . . . . . . . . 5172 1 340 . 1 1 47 47 GLN HG2 H 1 2.95 0.02 . 1 . . . . . . . . 5172 1 341 . 1 1 47 47 GLN HG3 H 1 3.03 0.02 . 1 . . . . . . . . 5172 1 342 . 1 1 47 47 GLN HE21 H 1 8.55 0.02 . 1 . . . . . . . . 5172 1 343 . 1 1 47 47 GLN HE22 H 1 6.86 0.02 . 1 . . . . . . . . 5172 1 344 . 1 1 47 47 GLN N N 15 118.05 0.05 . 1 . . . . . . . . 5172 1 345 . 1 1 47 47 GLN NE2 N 15 111.42 0.05 . 1 . . . . . . . . 5172 1 346 . 1 1 48 48 GLY H H 1 9.88 0.02 . 1 . . . . . . . . 5172 1 347 . 1 1 48 48 GLY HA2 H 1 3.79 0.02 . 1 . . . . . . . . 5172 1 348 . 1 1 48 48 GLY HA3 H 1 3.86 0.02 . 1 . . . . . . . . 5172 1 349 . 1 1 48 48 GLY N N 15 117.50 0.05 . 1 . . . . . . . . 5172 1 350 . 1 1 49 49 GLY H H 1 9.03 0.02 . 1 . . . . . . . . 5172 1 351 . 1 1 49 49 GLY HA2 H 1 3.68 0.02 . 2 . . . . . . . . 5172 1 352 . 1 1 49 49 GLY HA3 H 1 2.69 0.02 . 2 . . . . . . . . 5172 1 353 . 1 1 49 49 GLY N N 15 114.16 0.05 . 1 . . . . . . . . 5172 1 354 . 1 1 50 50 MET H H 1 9.22 0.02 . 1 . . . . . . . . 5172 1 355 . 1 1 50 50 MET HA H 1 1.80 0.02 . 1 . . . . . . . . 5172 1 356 . 1 1 50 50 MET HB2 H 1 -0.30 0.02 . 2 . . . . . . . . 5172 1 357 . 1 1 50 50 MET HB3 H 1 12.39 0.02 . 2 . . . . . . . . 5172 1 358 . 1 1 50 50 MET HG2 H 1 -1.10 0.02 . 2 . . . . . . . . 5172 1 359 . 1 1 50 50 MET HG3 H 1 -24.70 0.02 . 2 . . . . . . . . 5172 1 360 . 1 1 50 50 MET HE1 H 1 -12.23 0.02 . 1 . . . . . . . . 5172 1 361 . 1 1 50 50 MET HE2 H 1 -12.23 0.02 . 1 . . . . . . . . 5172 1 362 . 1 1 50 50 MET HE3 H 1 -12.23 0.02 . 1 . . . . . . . . 5172 1 363 . 1 1 50 50 MET N N 15 122.98 0.05 . 1 . . . . . . . . 5172 1 364 . 1 1 51 51 PRO HA H 1 5.62 0.02 . 1 . . . . . . . . 5172 1 365 . 1 1 51 51 PRO HB2 H 1 2.35 0.02 . 1 . . . . . . . . 5172 1 366 . 1 1 51 51 PRO HB3 H 1 2.70 0.02 . 1 . . . . . . . . 5172 1 367 . 1 1 51 51 PRO HG2 H 1 1.82 0.02 . 1 . . . . . . . . 5172 1 368 . 1 1 51 51 PRO HD2 H 1 3.11 0.02 . 2 . . . . . . . . 5172 1 369 . 1 1 51 51 PRO HD3 H 1 2.69 0.02 . 2 . . . . . . . . 5172 1 370 . 1 1 52 52 GLY H H 1 9.76 0.02 . 1 . . . . . . . . 5172 1 371 . 1 1 52 52 GLY HA2 H 1 6.00 0.02 . 2 . . . . . . . . 5172 1 372 . 1 1 52 52 GLY HA3 H 1 4.56 0.02 . 2 . . . . . . . . 5172 1 373 . 1 1 52 52 GLY N N 15 107.12 0.05 . 1 . . . . . . . . 5172 1 374 . 1 1 53 53 GLY H H 1 8.98 0.02 . 1 . . . . . . . . 5172 1 375 . 1 1 53 53 GLY HA2 H 1 4.00 0.02 . 1 . . . . . . . . 5172 1 376 . 1 1 53 53 GLY HA3 H 1 4.22 0.02 . 1 . . . . . . . . 5172 1 377 . 1 1 53 53 GLY N N 15 106.92 0.05 . 1 . . . . . . . . 5172 1 378 . 1 1 54 54 ILE H H 1 10.00 0.02 . 1 . . . . . . . . 5172 1 379 . 1 1 54 54 ILE HA H 1 3.17 0.02 . 1 . . . . . . . . 5172 1 380 . 1 1 54 54 ILE HB H 1 0.76 0.02 . 1 . . . . . . . . 5172 1 381 . 1 1 54 54 ILE HG12 H 1 0.43 0.02 . 2 . . . . . . . . 5172 1 382 . 1 1 54 54 ILE HG13 H 1 1.17 0.02 . 2 . . . . . . . . 5172 1 383 . 1 1 54 54 ILE HG21 H 1 -0.41 0.02 . 1 . . . . . . . . 5172 1 384 . 1 1 54 54 ILE HG22 H 1 -0.41 0.02 . 1 . . . . . . . . 5172 1 385 . 1 1 54 54 ILE HG23 H 1 -0.41 0.02 . 1 . . . . . . . . 5172 1 386 . 1 1 54 54 ILE HD11 H 1 -0.86 0.02 . 1 . . . . . . . . 5172 1 387 . 1 1 54 54 ILE HD12 H 1 -0.86 0.02 . 1 . . . . . . . . 5172 1 388 . 1 1 54 54 ILE HD13 H 1 -0.86 0.02 . 1 . . . . . . . . 5172 1 389 . 1 1 54 54 ILE N N 15 123.39 0.05 . 1 . . . . . . . . 5172 1 390 . 1 1 55 55 ALA H H 1 6.57 0.02 . 1 . . . . . . . . 5172 1 391 . 1 1 55 55 ALA HA H 1 4.13 0.02 . 1 . . . . . . . . 5172 1 392 . 1 1 55 55 ALA HB1 H 1 0.24 0.02 . 1 . . . . . . . . 5172 1 393 . 1 1 55 55 ALA HB2 H 1 0.24 0.02 . 1 . . . . . . . . 5172 1 394 . 1 1 55 55 ALA HB3 H 1 0.24 0.02 . 1 . . . . . . . . 5172 1 395 . 1 1 55 55 ALA N N 15 113.48 0.05 . 1 . . . . . . . . 5172 1 396 . 1 1 56 56 LYS H H 1 8.40 0.02 . 1 . . . . . . . . 5172 1 397 . 1 1 56 56 LYS HA H 1 4.48 0.02 . 1 . . . . . . . . 5172 1 398 . 1 1 56 56 LYS HB2 H 1 1.52 0.02 . 2 . . . . . . . . 5172 1 399 . 1 1 56 56 LYS HB3 H 1 1.83 0.02 . 2 . . . . . . . . 5172 1 400 . 1 1 56 56 LYS HG2 H 1 1.36 0.02 . 2 . . . . . . . . 5172 1 401 . 1 1 56 56 LYS HG3 H 1 1.20 0.02 . 2 . . . . . . . . 5172 1 402 . 1 1 56 56 LYS HD2 H 1 1.60 0.02 . 2 . . . . . . . . 5172 1 403 . 1 1 56 56 LYS HD3 H 1 1.69 0.02 . 2 . . . . . . . . 5172 1 404 . 1 1 56 56 LYS HE2 H 1 3.04 0.02 . 2 . . . . . . . . 5172 1 405 . 1 1 56 56 LYS N N 15 115.05 0.05 . 1 . . . . . . . . 5172 1 406 . 1 1 57 57 GLY H H 1 8.61 0.02 . 1 . . . . . . . . 5172 1 407 . 1 1 57 57 GLY HA2 H 1 3.75 0.02 . 2 . . . . . . . . 5172 1 408 . 1 1 57 57 GLY HA3 H 1 3.79 0.02 . 2 . . . . . . . . 5172 1 409 . 1 1 57 57 GLY N N 15 108.07 0.05 . 1 . . . . . . . . 5172 1 410 . 1 1 58 58 ALA H H 1 8.72 0.02 . 1 . . . . . . . . 5172 1 411 . 1 1 58 58 ALA HA H 1 4.05 0.02 . 1 . . . . . . . . 5172 1 412 . 1 1 58 58 ALA HB1 H 1 1.35 0.02 . 1 . . . . . . . . 5172 1 413 . 1 1 58 58 ALA HB2 H 1 1.35 0.02 . 1 . . . . . . . . 5172 1 414 . 1 1 58 58 ALA HB3 H 1 1.35 0.02 . 1 . . . . . . . . 5172 1 415 . 1 1 58 58 ALA N N 15 126.75 0.05 . 1 . . . . . . . . 5172 1 416 . 1 1 59 59 GLU H H 1 8.14 0.02 . 1 . . . . . . . . 5172 1 417 . 1 1 59 59 GLU HA H 1 3.71 0.02 . 1 . . . . . . . . 5172 1 418 . 1 1 59 59 GLU HB2 H 1 2.29 0.02 . 1 . . . . . . . . 5172 1 419 . 1 1 59 59 GLU HB3 H 1 2.12 0.02 . 1 . . . . . . . . 5172 1 420 . 1 1 59 59 GLU HG2 H 1 1.00 0.02 . 2 . . . . . . . . 5172 1 421 . 1 1 59 59 GLU HG3 H 1 1.80 0.02 . 2 . . . . . . . . 5172 1 422 . 1 1 59 59 GLU N N 15 117.51 0.05 . 1 . . . . . . . . 5172 1 423 . 1 1 60 60 ALA H H 1 6.66 0.02 . 1 . . . . . . . . 5172 1 424 . 1 1 60 60 ALA HA H 1 3.02 0.02 . 1 . . . . . . . . 5172 1 425 . 1 1 60 60 ALA HB1 H 1 0.90 0.02 . 1 . . . . . . . . 5172 1 426 . 1 1 60 60 ALA HB2 H 1 0.90 0.02 . 1 . . . . . . . . 5172 1 427 . 1 1 60 60 ALA HB3 H 1 0.90 0.02 . 1 . . . . . . . . 5172 1 428 . 1 1 60 60 ALA N N 15 119.97 0.05 . 1 . . . . . . . . 5172 1 429 . 1 1 61 61 GLU H H 1 7.91 0.02 . 1 . . . . . . . . 5172 1 430 . 1 1 61 61 GLU HA H 1 3.61 0.02 . 1 . . . . . . . . 5172 1 431 . 1 1 61 61 GLU HB2 H 1 1.86 0.02 . 2 . . . . . . . . 5172 1 432 . 1 1 61 61 GLU HB3 H 1 1.90 0.02 . 2 . . . . . . . . 5172 1 433 . 1 1 61 61 GLU HG2 H 1 2.15 0.02 . 1 . . . . . . . . 5172 1 434 . 1 1 61 61 GLU HG3 H 1 2.29 0.02 . 1 . . . . . . . . 5172 1 435 . 1 1 61 61 GLU N N 15 115.26 0.05 . 1 . . . . . . . . 5172 1 436 . 1 1 62 62 ALA H H 1 7.73 0.02 . 1 . . . . . . . . 5172 1 437 . 1 1 62 62 ALA HA H 1 4.03 0.02 . 1 . . . . . . . . 5172 1 438 . 1 1 62 62 ALA HB1 H 1 1.25 0.02 . 1 . . . . . . . . 5172 1 439 . 1 1 62 62 ALA HB2 H 1 1.25 0.02 . 1 . . . . . . . . 5172 1 440 . 1 1 62 62 ALA HB3 H 1 1.25 0.02 . 1 . . . . . . . . 5172 1 441 . 1 1 62 62 ALA N N 15 120.50 0.05 . 1 . . . . . . . . 5172 1 442 . 1 1 63 63 VAL H H 1 7.66 0.02 . 1 . . . . . . . . 5172 1 443 . 1 1 63 63 VAL HA H 1 2.98 0.02 . 1 . . . . . . . . 5172 1 444 . 1 1 63 63 VAL HB H 1 1.16 0.02 . 1 . . . . . . . . 5172 1 445 . 1 1 63 63 VAL HG11 H 1 -0.49 0.02 . 1 . . . . . . . . 5172 1 446 . 1 1 63 63 VAL HG12 H 1 -0.49 0.02 . 1 . . . . . . . . 5172 1 447 . 1 1 63 63 VAL HG13 H 1 -0.49 0.02 . 1 . . . . . . . . 5172 1 448 . 1 1 63 63 VAL HG21 H 1 0.32 0.02 . 1 . . . . . . . . 5172 1 449 . 1 1 63 63 VAL HG22 H 1 0.32 0.02 . 1 . . . . . . . . 5172 1 450 . 1 1 63 63 VAL HG23 H 1 0.32 0.02 . 1 . . . . . . . . 5172 1 451 . 1 1 63 63 VAL N N 15 118.40 0.05 . 1 . . . . . . . . 5172 1 452 . 1 1 64 64 ALA H H 1 8.04 0.02 . 1 . . . . . . . . 5172 1 453 . 1 1 64 64 ALA HA H 1 3.24 0.02 . 1 . . . . . . . . 5172 1 454 . 1 1 64 64 ALA HB1 H 1 1.14 0.02 . 1 . . . . . . . . 5172 1 455 . 1 1 64 64 ALA HB2 H 1 1.14 0.02 . 1 . . . . . . . . 5172 1 456 . 1 1 64 64 ALA HB3 H 1 1.14 0.02 . 1 . . . . . . . . 5172 1 457 . 1 1 64 64 ALA N N 15 121.34 0.05 . 1 . . . . . . . . 5172 1 458 . 1 1 65 65 ALA H H 1 7.39 0.02 . 1 . . . . . . . . 5172 1 459 . 1 1 65 65 ALA HA H 1 3.65 0.02 . 1 . . . . . . . . 5172 1 460 . 1 1 65 65 ALA HB1 H 1 1.30 0.02 . 1 . . . . . . . . 5172 1 461 . 1 1 65 65 ALA HB2 H 1 1.30 0.02 . 1 . . . . . . . . 5172 1 462 . 1 1 65 65 ALA HB3 H 1 1.30 0.02 . 1 . . . . . . . . 5172 1 463 . 1 1 65 65 ALA N N 15 117.38 0.05 . 1 . . . . . . . . 5172 1 464 . 1 1 66 66 TRP H H 1 7.48 0.02 . 1 . . . . . . . . 5172 1 465 . 1 1 66 66 TRP HA H 1 3.99 0.02 . 1 . . . . . . . . 5172 1 466 . 1 1 66 66 TRP HB2 H 1 2.93 0.02 . 2 . . . . . . . . 5172 1 467 . 1 1 66 66 TRP HB3 H 1 2.90 0.02 . 2 . . . . . . . . 5172 1 468 . 1 1 66 66 TRP HD1 H 1 7.22 0.02 . 1 . . . . . . . . 5172 1 469 . 1 1 66 66 TRP HE1 H 1 10.23 0.02 . 1 . . . . . . . . 5172 1 470 . 1 1 66 66 TRP HE3 H 1 6.79 0.02 . 1 . . . . . . . . 5172 1 471 . 1 1 66 66 TRP HZ2 H 1 7.37 0.02 . 1 . . . . . . . . 5172 1 472 . 1 1 66 66 TRP HZ3 H 1 6.44 0.02 . 1 . . . . . . . . 5172 1 473 . 1 1 66 66 TRP HH2 H 1 7.12 0.02 . 1 . . . . . . . . 5172 1 474 . 1 1 66 66 TRP N N 15 118.88 0.05 . 1 . . . . . . . . 5172 1 475 . 1 1 66 66 TRP NE1 N 15 130.09 0.05 . 1 . . . . . . . . 5172 1 476 . 1 1 67 67 LEU H H 1 8.42 0.02 . 1 . . . . . . . . 5172 1 477 . 1 1 67 67 LEU HA H 1 3.33 0.02 . 1 . . . . . . . . 5172 1 478 . 1 1 67 67 LEU HB2 H 1 0.97 0.02 . 1 . . . . . . . . 5172 1 479 . 1 1 67 67 LEU HB3 H 1 0.69 0.02 . 1 . . . . . . . . 5172 1 480 . 1 1 67 67 LEU HG H 1 1.16 0.02 . 1 . . . . . . . . 5172 1 481 . 1 1 67 67 LEU HD11 H 1 -0.58 0.02 . 2 . . . . . . . . 5172 1 482 . 1 1 67 67 LEU HD12 H 1 -0.58 0.02 . 2 . . . . . . . . 5172 1 483 . 1 1 67 67 LEU HD13 H 1 -0.58 0.02 . 2 . . . . . . . . 5172 1 484 . 1 1 67 67 LEU HD21 H 1 -0.28 0.02 . 2 . . . . . . . . 5172 1 485 . 1 1 67 67 LEU HD22 H 1 -0.28 0.02 . 2 . . . . . . . . 5172 1 486 . 1 1 67 67 LEU HD23 H 1 -0.28 0.02 . 2 . . . . . . . . 5172 1 487 . 1 1 67 67 LEU N N 15 117.06 0.05 . 1 . . . . . . . . 5172 1 488 . 1 1 68 68 ALA H H 1 7.70 0.02 . 1 . . . . . . . . 5172 1 489 . 1 1 68 68 ALA HA H 1 3.47 0.02 . 1 . . . . . . . . 5172 1 490 . 1 1 68 68 ALA HB1 H 1 1.29 0.02 . 1 . . . . . . . . 5172 1 491 . 1 1 68 68 ALA HB2 H 1 1.29 0.02 . 1 . . . . . . . . 5172 1 492 . 1 1 68 68 ALA HB3 H 1 1.29 0.02 . 1 . . . . . . . . 5172 1 493 . 1 1 68 68 ALA N N 15 118.27 0.05 . 1 . . . . . . . . 5172 1 494 . 1 1 69 69 GLU H H 1 6.48 0.02 . 1 . . . . . . . . 5172 1 495 . 1 1 69 69 GLU HA H 1 4.00 0.02 . 1 . . . . . . . . 5172 1 496 . 1 1 69 69 GLU HB2 H 1 1.68 0.02 . 2 . . . . . . . . 5172 1 497 . 1 1 69 69 GLU HB3 H 1 2.03 0.02 . 2 . . . . . . . . 5172 1 498 . 1 1 69 69 GLU HG2 H 1 2.10 0.02 . 2 . . . . . . . . 5172 1 499 . 1 1 69 69 GLU HG3 H 1 2.30 0.02 . 2 . . . . . . . . 5172 1 500 . 1 1 69 69 GLU N N 15 111.77 0.05 . 1 . . . . . . . . 5172 1 501 . 1 1 70 70 LYS H H 1 7.28 0.02 . 1 . . . . . . . . 5172 1 502 . 1 1 70 70 LYS HA H 1 3.99 0.02 . 1 . . . . . . . . 5172 1 503 . 1 1 70 70 LYS HB2 H 1 1.75 0.02 . 2 . . . . . . . . 5172 1 504 . 1 1 70 70 LYS HB3 H 1 1.72 0.02 . 2 . . . . . . . . 5172 1 505 . 1 1 70 70 LYS HG2 H 1 0.74 0.02 . 2 . . . . . . . . 5172 1 506 . 1 1 70 70 LYS HG3 H 1 0.83 0.02 . 2 . . . . . . . . 5172 1 507 . 1 1 70 70 LYS HD2 H 1 1.33 0.02 . 2 . . . . . . . . 5172 1 508 . 1 1 70 70 LYS HD3 H 1 0.99 0.02 . 2 . . . . . . . . 5172 1 509 . 1 1 70 70 LYS HE2 H 1 2.14 0.02 . 2 . . . . . . . . 5172 1 510 . 1 1 70 70 LYS N N 15 121.50 0.05 . 1 . . . . . . . . 5172 1 511 . 1 1 71 71 LYS H H 1 7.24 0.02 . 1 . . . . . . . . 5172 1 512 . 1 1 71 71 LYS HA H 1 3.99 0.02 . 1 . . . . . . . . 5172 1 513 . 1 1 71 71 LYS HB2 H 1 1.63 0.02 . 2 . . . . . . . . 5172 1 514 . 1 1 71 71 LYS HB3 H 1 1.42 0.02 . 2 . . . . . . . . 5172 1 515 . 1 1 71 71 LYS HG2 H 1 0.88 0.02 . 2 . . . . . . . . 5172 1 516 . 1 1 71 71 LYS HG3 H 1 0.98 0.02 . 2 . . . . . . . . 5172 1 517 . 1 1 71 71 LYS HE2 H 1 2.81 0.02 . 2 . . . . . . . . 5172 1 518 . 1 1 71 71 LYS N N 15 126.19 0.05 . 1 . . . . . . . . 5172 1 stop_ save_ save_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 5172 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-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 . 5172 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 . 2 2 1 1 HEM_ox 1HMB H 1 14.25 0.02 . 1 . . . . . . . . 5172 2 2 . 2 2 1 1 HEM_ox 2HMB H 1 14.25 0.02 . 1 . . . . . . . . 5172 2 3 . 2 2 1 1 HEM_ox 3HMB H 1 14.25 0.02 . 1 . . . . . . . . 5172 2 4 . 2 2 1 1 HEM_ox 1HMC H 1 29.18 0.02 . 1 . . . . . . . . 5172 2 5 . 2 2 1 1 HEM_ox 2HMC H 1 29.18 0.02 . 1 . . . . . . . . 5172 2 6 . 2 2 1 1 HEM_ox 3HMC H 1 29.18 0.02 . 1 . . . . . . . . 5172 2 7 . 2 2 1 1 HEM_ox 1HMD H 1 20.11 0.02 . 1 . . . . . . . . 5172 2 8 . 2 2 1 1 HEM_ox 2HMD H 1 20.11 0.02 . 1 . . . . . . . . 5172 2 9 . 2 2 1 1 HEM_ox 3HMD H 1 20.11 0.02 . 1 . . . . . . . . 5172 2 10 . 2 2 1 1 HEM_ox 1HMA H 1 29.75 0.02 . 1 . . . . . . . . 5172 2 11 . 2 2 1 1 HEM_ox 2HMA H 1 29.75 0.02 . 1 . . . . . . . . 5172 2 12 . 2 2 1 1 HEM_ox 3HMA H 1 29.75 0.02 . 1 . . . . . . . . 5172 2 13 . 2 2 1 1 HEM_ox HHA H 1 4.62 0.02 . 1 . . . . . . . . 5172 2 14 . 2 2 1 1 HEM_ox HHB H 1 1.46 0.02 . 1 . . . . . . . . 5172 2 15 . 2 2 1 1 HEM_ox HHC H 1 7.28 0.02 . 1 . . . . . . . . 5172 2 16 . 2 2 1 1 HEM_ox HHD H 1 -0.31 0.02 . 1 . . . . . . . . 5172 2 17 . 2 2 1 1 HEM_ox HAB H 1 -0.21 0.02 . 1 . . . . . . . . 5172 2 18 . 2 2 1 1 HEM_ox 1HBB H 1 -0.71 0.02 . 1 . . . . . . . . 5172 2 19 . 2 2 1 1 HEM_ox 2HBB H 1 -0.71 0.02 . 1 . . . . . . . . 5172 2 20 . 2 2 1 1 HEM_ox 3HBB H 1 -0.71 0.02 . 1 . . . . . . . . 5172 2 21 . 2 2 1 1 HEM_ox HAC H 1 0.83 0.02 . 1 . . . . . . . . 5172 2 22 . 2 2 1 1 HEM_ox 1HBC H 1 1.78 0.02 . 1 . . . . . . . . 5172 2 23 . 2 2 1 1 HEM_ox 2HBC H 1 1.78 0.02 . 1 . . . . . . . . 5172 2 24 . 2 2 1 1 HEM_ox 3HBC H 1 1.78 0.02 . 1 . . . . . . . . 5172 2 25 . 2 2 1 1 HEM_ox 1HAD H 1 5.00 0.02 . 1 . . . . . . . . 5172 2 26 . 2 2 1 1 HEM_ox 2HAD H 1 4.32 0.02 . 1 . . . . . . . . 5172 2 27 . 2 2 1 1 HEM_ox 1HBD H 1 0.76 0.02 . 1 . . . . . . . . 5172 2 28 . 2 2 1 1 HEM_ox 2HBD H 1 0.27 0.02 . 1 . . . . . . . . 5172 2 29 . 2 2 1 1 HEM_ox 1HAA H 1 15.72 0.02 . 1 . . . . . . . . 5172 2 30 . 2 2 1 1 HEM_ox 2HAA H 1 4.45 0.02 . 1 . . . . . . . . 5172 2 31 . 2 2 1 1 HEM_ox 1HBA H 1 -1.72 0.02 . 2 . . . . . . . . 5172 2 32 . 2 2 1 1 HEM_ox 2HBA H 1 -0116 0.02 . 2 . . . . . . . . 5172 2 stop_ save_