data_5091 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5091 _Entry.Title ; Solution structure of A67V mutant of rat ferro cytochrome B5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-07-19 _Entry.Accession_date 2001-07-24 _Entry.Last_release_date 2003-06-02 _Entry.Original_release_date 2003-06-02 _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 N. Shahzad . . . 5091 2 B. Dangi . . . 5091 3 J. Blankman . I. . 5091 4 R. Guiles . D. . 5091 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 5091 coupling_constants 1 5091 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 496 5091 'coupling constants' 66 5091 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 . . 2003-06-02 2001-07-19 original author . 5091 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5091 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Mutagenic modulation of the entropy change on oxidation of cytochrome B5: an analysis of the contribution of conformational entropy ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 N. Shahzad . . . 5091 1 2 B. Dangi . . . 5091 1 3 J. Blankman . I. . 5091 1 4 R. Guiles . D. . 5091 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'cytochrome B5' 5091 1 'electron transport' 5091 1 'solution structures' 5091 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CYTOCHROME_B5 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CYTOCHROME_B5 _Assembly.Entry_ID 5091 _Assembly.ID 1 _Assembly.Name 'CYTOCHROME B5' _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 'not present' _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 5091 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 'CYTOCHROME B5' 1 $CYTOCHROME_B5 . . . native . . . . . 5091 1 2 HEM 2 $HEM . . . native . . . . . 5091 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 'metal coordination' single . 2 . 2 HEM 1 1 FE . 1 . 1 HIS 39 39 NE2 . . . . . . . . . . 5091 1 2 'metal coordination' single . 2 . 2 HEM 1 1 FE . 1 . 1 HIS 63 63 NE2 . . . . . . . . . . 5091 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 1JEX . . . . . . 5091 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'CYTOCHROME B5' system 5091 1 'CYTOCHROME B5' abbreviation 5091 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CYTOCHROME_B5 _Entity.Sf_category entity _Entity.Sf_framecode CYTOCHROME_B5 _Entity.Entry_ID 5091 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'CYTOCHROME B5' _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 ; DKDVKYYTLEEIQKHKDSKS TWVILHHKVYDLTKFLEEHP GGEEVLREQAGGDATENFED VGHSTDVRELSKTYIIGELH PDDRSKIAKPSETL ; _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 94 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _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 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 . . REF NP_071581 . 'cytochrome b-5 [Rattus norvegicus]' . . . . . 100.00 134 98.94 98.94 1.47e-47 . . . . 5091 1 . . SWISS-PROT P00173 . 'Cytochrome b5' . . . . . 100.00 134 98.94 98.94 1.47e-47 . . . . 5091 1 . . GenBank AAH86945 . 'Cytochrome b-5 [Rattus norvegicus]' . . . . . 100.00 134 98.94 98.94 1.47e-47 . . . . 5091 1 . . GenBank EDL75180 . 'cytochrome b-5, isoform CRA_c [Rattus norvegicus]' . . . . . 63.83 83 100.00 100.00 1.07e-27 . . . . 5091 1 . . GenBank AAA72557 . 'cytochrome b(5)' . . . . . 100.00 99 98.94 98.94 4.42e-47 . . . . 5091 1 . . GenBank AAB67610 . 'cytochrome b5 [Rattus norvegicus]' . . . . . 100.00 134 98.94 98.94 1.47e-47 . . . . 5091 1 . . DBJ BAA02492 . 'cytochrome b5 precursor [Rattus norvegicus]' . . . . . 100.00 134 98.94 98.94 1.47e-47 . . . . 5091 1 . . GenBank AAA72420 . 'cytochrome b5' . . . . . 92.55 92 98.85 98.85 5.22e-43 . . . . 5091 1 . . PDB 1MNY . 'Dimethyl Propionate Ester Heme-Containing Cytochrome B5' . . . . . 100.00 94 98.94 98.94 9.84e-47 . . . . 5091 1 . . PDB 2AXX . 'The Solution Structure Of Oxidized Rat Microsomal Cytochrome B5, Nmr, 21 Structures' . . . . . 100.00 94 98.94 98.94 9.84e-47 . . . . 5091 1 . . PDB 1IEU . 'Apocytochrome B5, Ph 6.2, 298 K, Nmr, 10 Structures' . . . . . 100.00 98 98.94 98.94 5.58e-47 . . . . 5091 1 . . PDB 1JEX . 'Solution Structure Of A67v Mutant Of Rat Ferro Cytochrome B5' . . . . . 100.00 94 100.00 100.00 3.77e-47 . . . . 5091 1 . . PDB 1I8C . 'Solution Structure Of The Water-Soluble Fragment Of Rat Hepatic Apocytochrome B5' . . . . . 100.00 98 98.94 98.94 5.58e-47 . . . . 5091 1 . . PDB 1IET . 'Apocytochrome B5, Ph 6.2, 298 K, Nmr, Minimized Average Structure' . . . . . 100.00 98 98.94 98.94 5.58e-47 . . . . 5091 1 . . PDB 1BLV . 'Solution Structure Of Oxidized Rat Microsomal Cytochrome B5 In The Presence Of 2 M Guanidinium Chloride' . . . . . 98.94 94 98.92 98.92 3.65e-46 . . . . 5091 1 . . PDB 1I87 . 'Solution Structure Of The Water-Soluble Fragment Of Rat Hepatic Apocytochrome B5' . . . . . 100.00 98 98.94 98.94 5.58e-47 . . . . 5091 1 . . PDB 1B5B . 'Rat Ferrocytochrome B5 B Conformation, Nmr, 1 Structure' . . . . . 98.94 94 98.92 98.92 3.65e-46 . . . . 5091 1 . . PDB 1BFX . 'The Solution Nmr Structure Of The B Form Of Oxidized Rat Microsomal Cytochrome B5, Minimized Average Structure' . . . . . 100.00 99 98.94 98.94 4.42e-47 . . . . 5091 1 . . PDB 1AXX . 'The Solution Structure Of Oxidized Rat Microsomal Cytochrome B5, Nmr, 19 Structures' . . . . . 98.94 94 98.92 98.92 3.65e-46 . . . . 5091 1 . . PDB 1B5A . 'Rat Ferrocytochrome B5 A Conformation, Nmr, 1 Structure' . . . . . 98.94 94 98.92 98.92 3.65e-46 . . . . 5091 1 . . PDB 1AQA . 'Solution Structure Of Reduced Microsomal Rat Cytochrome B5, Nmr, Minimized Average Structure' . . . . . 100.00 94 98.94 98.94 9.84e-47 . . . . 5091 1 . . PDB 1AW3 . 'The Solution Nmr Structure Of Oxidized Rat Microsomal Cytochrome B5, Minimized Average Structure' . . . . . 98.94 94 98.92 98.92 3.65e-46 . . . . 5091 1 . . BMRB 4130 . 'cytochrome b5' . . . . . 100.00 94 98.94 98.94 9.84e-47 . . . . 5091 1 . . BMRB 4131 . 'cytochrome b5' . . . . . 100.00 94 98.94 98.94 9.84e-47 . . . . 5091 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CYTOCHROME B5' common 5091 1 'CYTOCHROME B5' abbreviation 5091 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 . ASP . 5091 1 2 . LYS . 5091 1 3 . ASP . 5091 1 4 . VAL . 5091 1 5 . LYS . 5091 1 6 . TYR . 5091 1 7 . TYR . 5091 1 8 . THR . 5091 1 9 . LEU . 5091 1 10 . GLU . 5091 1 11 . GLU . 5091 1 12 . ILE . 5091 1 13 . GLN . 5091 1 14 . LYS . 5091 1 15 . HIS . 5091 1 16 . LYS . 5091 1 17 . ASP . 5091 1 18 . SER . 5091 1 19 . LYS . 5091 1 20 . SER . 5091 1 21 . THR . 5091 1 22 . TRP . 5091 1 23 . VAL . 5091 1 24 . ILE . 5091 1 25 . LEU . 5091 1 26 . HIS . 5091 1 27 . HIS . 5091 1 28 . LYS . 5091 1 29 . VAL . 5091 1 30 . TYR . 5091 1 31 . ASP . 5091 1 32 . LEU . 5091 1 33 . THR . 5091 1 34 . LYS . 5091 1 35 . PHE . 5091 1 36 . LEU . 5091 1 37 . GLU . 5091 1 38 . GLU . 5091 1 39 . HIS . 5091 1 40 . PRO . 5091 1 41 . GLY . 5091 1 42 . GLY . 5091 1 43 . GLU . 5091 1 44 . GLU . 5091 1 45 . VAL . 5091 1 46 . LEU . 5091 1 47 . ARG . 5091 1 48 . GLU . 5091 1 49 . GLN . 5091 1 50 . ALA . 5091 1 51 . GLY . 5091 1 52 . GLY . 5091 1 53 . ASP . 5091 1 54 . ALA . 5091 1 55 . THR . 5091 1 56 . GLU . 5091 1 57 . ASN . 5091 1 58 . PHE . 5091 1 59 . GLU . 5091 1 60 . ASP . 5091 1 61 . VAL . 5091 1 62 . GLY . 5091 1 63 . HIS . 5091 1 64 . SER . 5091 1 65 . THR . 5091 1 66 . ASP . 5091 1 67 . VAL . 5091 1 68 . ARG . 5091 1 69 . GLU . 5091 1 70 . LEU . 5091 1 71 . SER . 5091 1 72 . LYS . 5091 1 73 . THR . 5091 1 74 . TYR . 5091 1 75 . ILE . 5091 1 76 . ILE . 5091 1 77 . GLY . 5091 1 78 . GLU . 5091 1 79 . LEU . 5091 1 80 . HIS . 5091 1 81 . PRO . 5091 1 82 . ASP . 5091 1 83 . ASP . 5091 1 84 . ARG . 5091 1 85 . SER . 5091 1 86 . LYS . 5091 1 87 . ILE . 5091 1 88 . ALA . 5091 1 89 . LYS . 5091 1 90 . PRO . 5091 1 91 . SER . 5091 1 92 . GLU . 5091 1 93 . THR . 5091 1 94 . LEU . 5091 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 . ASP 1 1 5091 1 . LYS 2 2 5091 1 . ASP 3 3 5091 1 . VAL 4 4 5091 1 . LYS 5 5 5091 1 . TYR 6 6 5091 1 . TYR 7 7 5091 1 . THR 8 8 5091 1 . LEU 9 9 5091 1 . GLU 10 10 5091 1 . GLU 11 11 5091 1 . ILE 12 12 5091 1 . GLN 13 13 5091 1 . LYS 14 14 5091 1 . HIS 15 15 5091 1 . LYS 16 16 5091 1 . ASP 17 17 5091 1 . SER 18 18 5091 1 . LYS 19 19 5091 1 . SER 20 20 5091 1 . THR 21 21 5091 1 . TRP 22 22 5091 1 . VAL 23 23 5091 1 . ILE 24 24 5091 1 . LEU 25 25 5091 1 . HIS 26 26 5091 1 . HIS 27 27 5091 1 . LYS 28 28 5091 1 . VAL 29 29 5091 1 . TYR 30 30 5091 1 . ASP 31 31 5091 1 . LEU 32 32 5091 1 . THR 33 33 5091 1 . LYS 34 34 5091 1 . PHE 35 35 5091 1 . LEU 36 36 5091 1 . GLU 37 37 5091 1 . GLU 38 38 5091 1 . HIS 39 39 5091 1 . PRO 40 40 5091 1 . GLY 41 41 5091 1 . GLY 42 42 5091 1 . GLU 43 43 5091 1 . GLU 44 44 5091 1 . VAL 45 45 5091 1 . LEU 46 46 5091 1 . ARG 47 47 5091 1 . GLU 48 48 5091 1 . GLN 49 49 5091 1 . ALA 50 50 5091 1 . GLY 51 51 5091 1 . GLY 52 52 5091 1 . ASP 53 53 5091 1 . ALA 54 54 5091 1 . THR 55 55 5091 1 . GLU 56 56 5091 1 . ASN 57 57 5091 1 . PHE 58 58 5091 1 . GLU 59 59 5091 1 . ASP 60 60 5091 1 . VAL 61 61 5091 1 . GLY 62 62 5091 1 . HIS 63 63 5091 1 . SER 64 64 5091 1 . THR 65 65 5091 1 . ASP 66 66 5091 1 . VAL 67 67 5091 1 . ARG 68 68 5091 1 . GLU 69 69 5091 1 . LEU 70 70 5091 1 . SER 71 71 5091 1 . LYS 72 72 5091 1 . THR 73 73 5091 1 . TYR 74 74 5091 1 . ILE 75 75 5091 1 . ILE 76 76 5091 1 . GLY 77 77 5091 1 . GLU 78 78 5091 1 . LEU 79 79 5091 1 . HIS 80 80 5091 1 . PRO 81 81 5091 1 . ASP 82 82 5091 1 . ASP 83 83 5091 1 . ARG 84 84 5091 1 . SER 85 85 5091 1 . LYS 86 86 5091 1 . ILE 87 87 5091 1 . ALA 88 88 5091 1 . LYS 89 89 5091 1 . PRO 90 90 5091 1 . SER 91 91 5091 1 . GLU 92 92 5091 1 . THR 93 93 5091 1 . LEU 94 94 5091 1 stop_ save_ save_HEM _Entity.Sf_category entity _Entity.Sf_framecode HEM _Entity.Entry_ID 5091 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HEM _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 no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . 5091 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 5091 _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 $CYTOCHROME_B5 . 10116 organism . 'Rattus norvegicus' 'Norway rat' . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . . . . . . . . . 5091 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 5091 _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 $CYTOCHROME_B5 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5091 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEM _Chem_comp.Entry_ID 5091 _Chem_comp.ID HEM _Chem_comp.Provenance . _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2009-08-11 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MHM _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEM _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 HEME _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O4' _Chem_comp.Formula_weight 616.487 _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 . _Chem_comp.Model_coordinates_db_code 3IA3 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 9 15:44:13 2011 ; _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 O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C SMILES ACDLabs 11.02 5091 HEM InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- InChI InChI 1.02 5091 HEM FEDYMSUPMFCVOD-UJJXFSCMSA-N InChIKey InChI 1.02 5091 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES_CANONICAL CACTVS 3.352 5091 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES CACTVS 3.352 5091 HEM Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 5091 HEM Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES 'OpenEye OEToolkits' 1.7.0 5091 HEM stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid' 'SYSTEMATIC NAME' ACDLabs 11.02 5091 HEM '3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 5091 HEM 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 CHA . CHA . . C . . N 0 . . . . yes no . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 5091 HEM CHB . CHB . . C . . N 0 . . . . yes no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 5091 HEM CHC . CHC . . C . . N 0 . . . . yes no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 5091 HEM CHD . CHD . . C . . N 0 . . . . yes no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 5091 HEM C1A . C1A . . C . . N 0 . . . . yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 5091 HEM C2A . C2A . . C . . N 0 . . . . yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 5091 HEM C3A . C3A . . C . . N 0 . . . . yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 5091 HEM C4A . C4A . . C . . N 0 . . . . yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 5091 HEM CMA . CMA . . C . . N 0 . . . . no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 5091 HEM CAA . CAA . . C . . N 0 . . . . no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 5091 HEM CBA . CBA . . C . . N 0 . . . . no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 5091 HEM CGA . CGA . . C . . N 0 . . . . no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 5091 HEM O1A . O1A . . O . . N 0 . . . . no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 5091 HEM O2A . O2A . . O . . N 0 . . . . no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 5091 HEM C1B . C1B . . C . . N 0 . . . . yes no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 5091 HEM C2B . C2B . . C . . N 0 . . . . yes no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 5091 HEM C3B . C3B . . C . . N 0 . . . . yes no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 5091 HEM C4B . C4B . . C . . N 0 . . . . yes no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 5091 HEM CMB . CMB . . C . . N 0 . . . . no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 5091 HEM CAB . CAB . . C . . N 0 . . . . no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 5091 HEM CBB . CBB . . C . . N 0 . . . . no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 5091 HEM C1C . C1C . . C . . N 0 . . . . yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 5091 HEM C2C . C2C . . C . . N 0 . . . . yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 5091 HEM C3C . C3C . . C . . N 0 . . . . yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 5091 HEM C4C . C4C . . C . . N 0 . . . . yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 5091 HEM CMC . CMC . . C . . N 0 . . . . no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 5091 HEM CAC . CAC . . C . . N 0 . . . . no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 5091 HEM CBC . CBC . . C . . N 0 . . . . no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 5091 HEM C1D . C1D . . C . . N 0 . . . . yes no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 5091 HEM C2D . C2D . . C . . N 0 . . . . yes no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 5091 HEM C3D . C3D . . C . . N 0 . . . . yes no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 5091 HEM C4D . C4D . . C . . N 0 . . . . yes no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 5091 HEM CMD . CMD . . C . . N 0 . . . . no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 5091 HEM CAD . CAD . . C . . N 0 . . . . no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 5091 HEM CBD . CBD . . C . . N 0 . . . . no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 5091 HEM CGD . CGD . . C . . N 0 . . . . no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 5091 HEM O1D . O1D . . O . . N 0 . . . . no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 5091 HEM O2D . O2D . . O . . N 0 . . . . no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 5091 HEM NA . NA . . N . . N 0 . . . . yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 5091 HEM NB . NB . . N . . N 0 . . . . yes no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 5091 HEM NC . NC . . N . . N 0 . . . . yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 5091 HEM ND . ND . . N . . N 0 . . . . yes no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 5091 HEM FE . FE . . FE . . S 0 . . . . no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 5091 HEM HHB . HHB . . H . . N 0 . . . . no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 5091 HEM HHC . HHC . . H . . N 0 . . . . no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 5091 HEM HHD . HHD . . H . . N 0 . . . . no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 5091 HEM HMA . HMA . . H . . N 0 . . . . no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 5091 HEM HMAA . HMAA . . H . . N 0 . . . . no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 5091 HEM HMAB . HMAB . . H . . N 0 . . . . no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 5091 HEM HAA . HAA . . H . . N 0 . . . . no no . . . . 3.894 . -15.575 . 40.209 . -3.662 -3.862 0.782 50 . 5091 HEM HAAA . HAAA . . H . . N 0 . . . . no no . . . . 3.264 . -16.976 . 41.104 . -4.024 -2.121 0.869 51 . 5091 HEM HBA . HBA . . H . . N 0 . . . . no no . . . . 5.351 . -18.235 . 40.650 . -3.825 -1.956 -1.597 52 . 5091 HEM HBAA . HBAA . . H . . N 0 . . . . no no . . . . 5.999 . -16.792 . 39.732 . -3.464 -3.697 -1.684 53 . 5091 HEM HMB . HMB . . H . . N 0 . . . . no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 5091 HEM HMBA . HMBA . . H . . N 0 . . . . no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 5091 HEM HMBB . HMBB . . H . . N 0 . . . . no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 5091 HEM HAB . HAB . . H . . N 0 . . . . no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 5091 HEM HBB . HBB . . H . . N 0 . . . . no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 5091 HEM HBBA . HBBA . . H . . N 0 . . . . no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 5091 HEM HMC . HMC . . H . . N 0 . . . . no no . . . . 1.438 . -25.328 . 32.822 . 6.554 1.949 -0.639 60 . 5091 HEM HMCA . HMCA . . H . . N 0 . . . . no no . . . . -0.288 . -25.484 . 33.296 . 6.110 3.316 -1.689 61 . 5091 HEM HMCB . HMCB . . H . . N 0 . . . . no no . . . . 0.278 . -24.010 . 32.440 . 6.362 3.578 0.053 62 . 5091 HEM HAC . HAC . . H . . N 0 . . . . no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 5091 HEM HBC . HBC . . H . . N 0 . . . . no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 5091 HEM HBCA . HBCA . . H . . N 0 . . . . no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 5091 HEM HMD . HMD . . H . . N 0 . . . . no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 5091 HEM HMDA . HMDA . . H . . N 0 . . . . no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 5091 HEM HMDB . HMDB . . H . . N 0 . . . . no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 5091 HEM HAD . HAD . . H . . N 0 . . . . no no . . . . 2.081 . -22.206 . 43.011 . -4.052 1.687 1.738 69 . 5091 HEM HADA . HADA . . H . . N 0 . . . . no no . . . . 2.951 . -20.739 . 42.575 . -3.893 3.459 1.677 70 . 5091 HEM HBD . HBD . . H . . N 0 . . . . no no . . . . 0.775 . -19.642 . 41.839 . -4.262 3.408 -0.775 71 . 5091 HEM HBDA . HBDA . . H . . N 0 . . . . no no . . . . -0.116 . -21.147 . 42.297 . -4.421 1.636 -0.714 72 . 5091 HEM H2A . H2A . . H . . N 0 . . . . no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 5091 HEM H2D . H2D . . H . . N 0 . . . . no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 5091 HEM HHA . HHA . . H . . N 0 . . . . no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 5091 HEM 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 CHA C1A yes N 1 . 5091 HEM 2 . DOUB CHA C4D yes N 2 . 5091 HEM 3 . SING CHA HHA no N 3 . 5091 HEM 4 . SING CHB C4A yes N 4 . 5091 HEM 5 . DOUB CHB C1B yes N 5 . 5091 HEM 6 . SING CHB HHB no N 6 . 5091 HEM 7 . SING CHC C4B yes N 7 . 5091 HEM 8 . DOUB CHC C1C yes N 8 . 5091 HEM 9 . SING CHC HHC no N 9 . 5091 HEM 10 . DOUB CHD C4C yes N 10 . 5091 HEM 11 . SING CHD C1D yes N 11 . 5091 HEM 12 . SING CHD HHD no N 12 . 5091 HEM 13 . DOUB C1A C2A yes N 13 . 5091 HEM 14 . SING C1A NA yes N 14 . 5091 HEM 15 . SING C2A C3A yes N 15 . 5091 HEM 16 . SING C2A CAA no N 16 . 5091 HEM 17 . DOUB C3A C4A yes N 17 . 5091 HEM 18 . SING C3A CMA no N 18 . 5091 HEM 19 . SING C4A NA yes N 19 . 5091 HEM 20 . SING CMA HMA no N 20 . 5091 HEM 21 . SING CMA HMAA no N 21 . 5091 HEM 22 . SING CMA HMAB no N 22 . 5091 HEM 23 . SING CAA CBA no N 23 . 5091 HEM 24 . SING CAA HAA no N 24 . 5091 HEM 25 . SING CAA HAAA no N 25 . 5091 HEM 26 . SING CBA CGA no N 26 . 5091 HEM 27 . SING CBA HBA no N 27 . 5091 HEM 28 . SING CBA HBAA no N 28 . 5091 HEM 29 . DOUB CGA O1A no N 29 . 5091 HEM 30 . SING CGA O2A no N 30 . 5091 HEM 31 . SING C1B C2B no N 31 . 5091 HEM 32 . SING C1B NB yes N 32 . 5091 HEM 33 . DOUB C2B C3B yes N 33 . 5091 HEM 34 . SING C2B CMB yes N 34 . 5091 HEM 35 . SING C3B C4B no N 35 . 5091 HEM 36 . SING C3B CAB yes N 36 . 5091 HEM 37 . DOUB C4B NB no N 37 . 5091 HEM 38 . SING CMB HMB yes N 38 . 5091 HEM 39 . SING CMB HMBA no N 39 . 5091 HEM 40 . SING CMB HMBB no N 40 . 5091 HEM 41 . DOUB CAB CBB no N 41 . 5091 HEM 42 . SING CAB HAB no N 42 . 5091 HEM 43 . SING CBB HBB no N 43 . 5091 HEM 44 . SING CBB HBBA no N 44 . 5091 HEM 45 . SING C1C C2C no N 45 . 5091 HEM 46 . SING C1C NC yes N 46 . 5091 HEM 47 . DOUB C2C C3C yes N 47 . 5091 HEM 48 . SING C2C CMC yes N 48 . 5091 HEM 49 . SING C3C C4C no N 49 . 5091 HEM 50 . SING C3C CAC yes N 50 . 5091 HEM 51 . SING C4C NC no N 51 . 5091 HEM 52 . SING CMC HMC yes N 52 . 5091 HEM 53 . SING CMC HMCA no N 53 . 5091 HEM 54 . SING CMC HMCB no N 54 . 5091 HEM 55 . DOUB CAC CBC no N 55 . 5091 HEM 56 . SING CAC HAC no N 56 . 5091 HEM 57 . SING CBC HBC no N 57 . 5091 HEM 58 . SING CBC HBCA no N 58 . 5091 HEM 59 . SING C1D C2D no N 59 . 5091 HEM 60 . DOUB C1D ND yes N 60 . 5091 HEM 61 . DOUB C2D C3D yes N 61 . 5091 HEM 62 . SING C2D CMD yes N 62 . 5091 HEM 63 . SING C3D C4D no N 63 . 5091 HEM 64 . SING C3D CAD yes N 64 . 5091 HEM 65 . SING C4D ND no N 65 . 5091 HEM 66 . SING CMD HMD yes N 66 . 5091 HEM 67 . SING CMD HMDA no N 67 . 5091 HEM 68 . SING CMD HMDB no N 68 . 5091 HEM 69 . SING CAD CBD no N 69 . 5091 HEM 70 . SING CAD HAD no N 70 . 5091 HEM 71 . SING CAD HADA no N 71 . 5091 HEM 72 . SING CBD CGD no N 72 . 5091 HEM 73 . SING CBD HBD no N 73 . 5091 HEM 74 . SING CBD HBDA no N 74 . 5091 HEM 75 . DOUB CGD O1D no N 75 . 5091 HEM 76 . SING CGD O2D no N 76 . 5091 HEM 77 . SING O2A H2A no N 77 . 5091 HEM 78 . SING O2D H2D no N 78 . 5091 HEM 79 . SING FE NA no N 79 . 5091 HEM 80 . SING FE NB no N 80 . 5091 HEM 81 . SING FE NC no N 81 . 5091 HEM 82 . SING FE ND no N 82 . 5091 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5091 _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 'CYTOCHROME B5' . . . 1 $CYTOCHROME_B5 . . 2 . . mM . . . . 5091 1 2 'phosphate buffer' . . . . . . . 1 . . mM . . . . 5091 1 3 'sodium dithionate' . . . . . . . . . . mM . . . . 5091 1 4 TSP . . . . . . . 0.05 . . mM . . . . 5091 1 5 H2O . . . . . . . 90 . . % . . . . 5091 1 6 D2O . . . . . . . 10 . . % . . . . 5091 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 5091 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 . n/a 5091 1 temperature 313 . K 5091 1 'ionic strength' 1 . mM 5091 1 stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5091 _Software.ID 1 _Software.Name DYANA _Software.Version 1.5 _Software.Details 'Guentert, P.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5091 1 stop_ save_ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5091 _Software.ID 2 _Software.Name XWINNMR _Software.Version 2.1 _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5091 2 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 5091 _Software.ID 3 _Software.Name FELIX _Software.Version 97 _Software.Details MSI loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5091 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5091 _Software.ID 4 _Software.Name NMRPipe _Software.Version 1.8 _Software.Details 'Delaglio, F.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5091 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5091 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5091 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DMX . 600 . . . 5091 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 5091 _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 NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5091 1 2 HNHA . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5091 1 3 '3D 15N-separated NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5091 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 5091 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 5091 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 5091 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D 15N-separated 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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 5091 _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 TSP 'methy protons' . . . . ppm . . . 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5091 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5091 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5091 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 2 2 LYS H H 1 8.030 . . 1 . . . . . . . . 5091 1 2 . 1 1 3 3 ASP H H 1 8.150 . . 1 . . . . . . . . 5091 1 3 . 1 1 3 3 ASP HA H 1 4.500 . . 1 . . . . . . . . 5091 1 4 . 1 1 3 3 ASP HB2 H 1 2.610 . . 2 . . . . . . . . 5091 1 5 . 1 1 3 3 ASP HB3 H 1 2.490 . . 2 . . . . . . . . 5091 1 6 . 1 1 4 4 VAL H H 1 7.590 . . 1 . . . . . . . . 5091 1 7 . 1 1 4 4 VAL HA H 1 3.860 . . 1 . . . . . . . . 5091 1 8 . 1 1 4 4 VAL HB H 1 1.660 . . 1 . . . . . . . . 5091 1 9 . 1 1 4 4 VAL HG11 H 1 0.710 . . 2 . . . . . . . . 5091 1 10 . 1 1 4 4 VAL HG12 H 1 0.710 . . 2 . . . . . . . . 5091 1 11 . 1 1 4 4 VAL HG13 H 1 0.710 . . 2 . . . . . . . . 5091 1 12 . 1 1 4 4 VAL HG21 H 1 0.410 . . 2 . . . . . . . . 5091 1 13 . 1 1 4 4 VAL HG22 H 1 0.410 . . 2 . . . . . . . . 5091 1 14 . 1 1 4 4 VAL HG23 H 1 0.410 . . 2 . . . . . . . . 5091 1 15 . 1 1 5 5 LYS H H 1 8.080 . . 1 . . . . . . . . 5091 1 16 . 1 1 5 5 LYS HA H 1 4.160 . . 1 . . . . . . . . 5091 1 17 . 1 1 5 5 LYS HB2 H 1 1.680 . . 2 . . . . . . . . 5091 1 18 . 1 1 5 5 LYS HG2 H 1 1.190 . . 2 . . . . . . . . 5091 1 19 . 1 1 6 6 TYR H H 1 8.140 . . 1 . . . . . . . . 5091 1 20 . 1 1 6 6 TYR HA H 1 5.750 . . 1 . . . . . . . . 5091 1 21 . 1 1 6 6 TYR HB2 H 1 2.910 . . 2 . . . . . . . . 5091 1 22 . 1 1 6 6 TYR HB3 H 1 2.700 . . 2 . . . . . . . . 5091 1 23 . 1 1 6 6 TYR HD2 H 1 6.930 . . 2 . . . . . . . . 5091 1 24 . 1 1 6 6 TYR HE1 H 1 6.660 . . 1 . . . . . . . . 5091 1 25 . 1 1 7 7 TYR H H 1 8.740 . . 1 . . . . . . . . 5091 1 26 . 1 1 7 7 TYR HA H 1 5.240 . . 1 . . . . . . . . 5091 1 27 . 1 1 7 7 TYR HB2 H 1 3.240 . . 2 . . . . . . . . 5091 1 28 . 1 1 7 7 TYR HB3 H 1 2.550 . . 2 . . . . . . . . 5091 1 29 . 1 1 7 7 TYR HD2 H 1 6.990 . . 2 . . . . . . . . 5091 1 30 . 1 1 7 7 TYR HE1 H 1 6.640 . . 1 . . . . . . . . 5091 1 31 . 1 1 8 8 THR H H 1 9.200 . . 1 . . . . . . . . 5091 1 32 . 1 1 8 8 THR HA H 1 4.510 . . 1 . . . . . . . . 5091 1 33 . 1 1 8 8 THR HG21 H 1 1.260 . . 1 . . . . . . . . 5091 1 34 . 1 1 8 8 THR HG22 H 1 1.260 . . 1 . . . . . . . . 5091 1 35 . 1 1 8 8 THR HG23 H 1 1.260 . . 1 . . . . . . . . 5091 1 36 . 1 1 9 9 LEU H H 1 9.760 . . 1 . . . . . . . . 5091 1 37 . 1 1 9 9 LEU HA H 1 4.120 . . 1 . . . . . . . . 5091 1 38 . 1 1 9 9 LEU HB2 H 1 1.620 . . 2 . . . . . . . . 5091 1 39 . 1 1 9 9 LEU HB3 H 1 1.790 . . 2 . . . . . . . . 5091 1 40 . 1 1 9 9 LEU HG H 1 1.240 . . 1 . . . . . . . . 5091 1 41 . 1 1 9 9 LEU HD11 H 1 1.100 . . 2 . . . . . . . . 5091 1 42 . 1 1 9 9 LEU HD12 H 1 1.100 . . 2 . . . . . . . . 5091 1 43 . 1 1 9 9 LEU HD13 H 1 1.100 . . 2 . . . . . . . . 5091 1 44 . 1 1 9 9 LEU HD21 H 1 1.050 . . 2 . . . . . . . . 5091 1 45 . 1 1 9 9 LEU HD22 H 1 1.050 . . 2 . . . . . . . . 5091 1 46 . 1 1 9 9 LEU HD23 H 1 1.050 . . 2 . . . . . . . . 5091 1 47 . 1 1 10 10 GLU H H 1 8.470 . . 1 . . . . . . . . 5091 1 48 . 1 1 10 10 GLU HA H 1 4.010 . . 1 . . . . . . . . 5091 1 49 . 1 1 10 10 GLU HB2 H 1 2.320 . . 2 . . . . . . . . 5091 1 50 . 1 1 10 10 GLU HB3 H 1 2.060 . . 2 . . . . . . . . 5091 1 51 . 1 1 10 10 GLU HG2 H 1 2.700 . . 2 . . . . . . . . 5091 1 52 . 1 1 10 10 GLU HG3 H 1 2.530 . . 2 . . . . . . . . 5091 1 53 . 1 1 11 11 GLU H H 1 7.700 . . 1 . . . . . . . . 5091 1 54 . 1 1 11 11 GLU HA H 1 4.140 . . 1 . . . . . . . . 5091 1 55 . 1 1 11 11 GLU HB2 H 1 2.370 . . 2 . . . . . . . . 5091 1 56 . 1 1 11 11 GLU HB3 H 1 2.220 . . 2 . . . . . . . . 5091 1 57 . 1 1 11 11 GLU HG2 H 1 2.530 . . 2 . . . . . . . . 5091 1 58 . 1 1 11 11 GLU HG3 H 1 2.770 . . 2 . . . . . . . . 5091 1 59 . 1 1 12 12 ILE H H 1 8.530 . . 1 . . . . . . . . 5091 1 60 . 1 1 12 12 ILE HA H 1 3.780 . . 1 . . . . . . . . 5091 1 61 . 1 1 12 12 ILE HB H 1 2.030 . . 1 . . . . . . . . 5091 1 62 . 1 1 12 12 ILE HG12 H 1 2.040 . . 1 . . . . . . . . 5091 1 63 . 1 1 12 12 ILE HG13 H 1 1.710 . . 2 . . . . . . . . 5091 1 64 . 1 1 12 12 ILE HG21 H 1 0.970 . . 1 . . . . . . . . 5091 1 65 . 1 1 12 12 ILE HG22 H 1 0.970 . . 1 . . . . . . . . 5091 1 66 . 1 1 12 12 ILE HG23 H 1 0.970 . . 1 . . . . . . . . 5091 1 67 . 1 1 12 12 ILE HD11 H 1 0.690 . . 1 . . . . . . . . 5091 1 68 . 1 1 12 12 ILE HD12 H 1 0.690 . . 1 . . . . . . . . 5091 1 69 . 1 1 12 12 ILE HD13 H 1 0.690 . . 1 . . . . . . . . 5091 1 70 . 1 1 13 13 GLN H H 1 8.220 . . 1 . . . . . . . . 5091 1 71 . 1 1 13 13 GLN HA H 1 4.400 . . 1 . . . . . . . . 5091 1 72 . 1 1 13 13 GLN HB2 H 1 2.270 . . 2 . . . . . . . . 5091 1 73 . 1 1 13 13 GLN HB3 H 1 2.080 . . 2 . . . . . . . . 5091 1 74 . 1 1 13 13 GLN HG2 H 1 2.680 . . 2 . . . . . . . . 5091 1 75 . 1 1 13 13 GLN HG3 H 1 2.470 . . 2 . . . . . . . . 5091 1 76 . 1 1 14 14 LYS H H 1 7.330 . . 1 . . . . . . . . 5091 1 77 . 1 1 14 14 LYS HA H 1 4.120 . . 1 . . . . . . . . 5091 1 78 . 1 1 14 14 LYS HB2 H 1 1.640 . . 2 . . . . . . . . 5091 1 79 . 1 1 15 15 HIS H H 1 7.740 . . 1 . . . . . . . . 5091 1 80 . 1 1 15 15 HIS HA H 1 4.150 . . 1 . . . . . . . . 5091 1 81 . 1 1 15 15 HIS HB2 H 1 2.490 . . 2 . . . . . . . . 5091 1 82 . 1 1 15 15 HIS HB3 H 1 2.170 . . 2 . . . . . . . . 5091 1 83 . 1 1 15 15 HIS HD2 H 1 6.870 . . 2 . . . . . . . . 5091 1 84 . 1 1 16 16 LYS H H 1 7.460 . . 1 . . . . . . . . 5091 1 85 . 1 1 16 16 LYS HA H 1 4.880 . . 1 . . . . . . . . 5091 1 86 . 1 1 16 16 LYS HB2 H 1 1.830 . . 2 . . . . . . . . 5091 1 87 . 1 1 16 16 LYS HB3 H 1 1.400 . . 2 . . . . . . . . 5091 1 88 . 1 1 16 16 LYS HD2 H 1 1.600 . . 2 . . . . . . . . 5091 1 89 . 1 1 16 16 LYS HG2 H 1 1.340 . . 2 . . . . . . . . 5091 1 90 . 1 1 16 16 LYS HE2 H 1 3.180 . . 2 . . . . . . . . 5091 1 91 . 1 1 17 17 ASP H H 1 8.090 . . 1 . . . . . . . . 5091 1 92 . 1 1 17 17 ASP HA H 1 4.930 . . 1 . . . . . . . . 5091 1 93 . 1 1 17 17 ASP HB2 H 1 3.100 . . 2 . . . . . . . . 5091 1 94 . 1 1 17 17 ASP HB3 H 1 2.640 . . 2 . . . . . . . . 5091 1 95 . 1 1 18 18 SER H H 1 7.310 . . 1 . . . . . . . . 5091 1 96 . 1 1 19 19 LYS H H 1 8.030 . . 1 . . . . . . . . 5091 1 97 . 1 1 19 19 LYS HA H 1 4.220 . . 1 . . . . . . . . 5091 1 98 . 1 1 19 19 LYS HB2 H 1 1.860 . . 2 . . . . . . . . 5091 1 99 . 1 1 19 19 LYS HG2 H 1 1.410 . . 2 . . . . . . . . 5091 1 100 . 1 1 20 20 SER H H 1 7.430 . . 1 . . . . . . . . 5091 1 101 . 1 1 20 20 SER HA H 1 5.000 . . 1 . . . . . . . . 5091 1 102 . 1 1 20 20 SER HB2 H 1 3.890 . . 2 . . . . . . . . 5091 1 103 . 1 1 20 20 SER HB3 H 1 3.810 . . 2 . . . . . . . . 5091 1 104 . 1 1 21 21 THR H H 1 8.790 . . 1 . . . . . . . . 5091 1 105 . 1 1 21 21 THR HA H 1 4.510 . . 1 . . . . . . . . 5091 1 106 . 1 1 21 21 THR HB H 1 3.650 . . 1 . . . . . . . . 5091 1 107 . 1 1 21 21 THR HG21 H 1 0.980 . . 1 . . . . . . . . 5091 1 108 . 1 1 21 21 THR HG22 H 1 0.980 . . 1 . . . . . . . . 5091 1 109 . 1 1 21 21 THR HG23 H 1 0.980 . . 1 . . . . . . . . 5091 1 110 . 1 1 22 22 TRP H H 1 8.790 . . 1 . . . . . . . . 5091 1 111 . 1 1 22 22 TRP HA H 1 6.510 . . 1 . . . . . . . . 5091 1 112 . 1 1 22 22 TRP HB2 H 1 3.240 . . 2 . . . . . . . . 5091 1 113 . 1 1 22 22 TRP HB3 H 1 3.020 . . 2 . . . . . . . . 5091 1 114 . 1 1 22 22 TRP HE3 H 1 6.800 . . 1 . . . . . . . . 5091 1 115 . 1 1 22 22 TRP HZ3 H 1 5.940 . . 1 . . . . . . . . 5091 1 116 . 1 1 22 22 TRP HH2 H 1 6.510 . . 1 . . . . . . . . 5091 1 117 . 1 1 22 22 TRP HZ2 H 1 6.780 . . 1 . . . . . . . . 5091 1 118 . 1 1 22 22 TRP HE1 H 1 8.930 . . 1 . . . . . . . . 5091 1 119 . 1 1 23 23 VAL H H 1 9.030 . . 1 . . . . . . . . 5091 1 120 . 1 1 23 23 VAL HA H 1 5.130 . . 1 . . . . . . . . 5091 1 121 . 1 1 23 23 VAL HB H 1 2.300 . . 1 . . . . . . . . 5091 1 122 . 1 1 23 23 VAL HG11 H 1 1.150 . . 1 . . . . . . . . 5091 1 123 . 1 1 23 23 VAL HG12 H 1 1.150 . . 1 . . . . . . . . 5091 1 124 . 1 1 23 23 VAL HG13 H 1 1.150 . . 1 . . . . . . . . 5091 1 125 . 1 1 23 23 VAL HG21 H 1 1.060 . . 1 . . . . . . . . 5091 1 126 . 1 1 23 23 VAL HG22 H 1 1.060 . . 1 . . . . . . . . 5091 1 127 . 1 1 23 23 VAL HG23 H 1 1.060 . . 1 . . . . . . . . 5091 1 128 . 1 1 24 24 ILE H H 1 8.510 . . 1 . . . . . . . . 5091 1 129 . 1 1 24 24 ILE HA H 1 5.420 . . 1 . . . . . . . . 5091 1 130 . 1 1 24 24 ILE HB H 1 1.830 . . 1 . . . . . . . . 5091 1 131 . 1 1 24 24 ILE HG21 H 1 0.900 . . 1 . . . . . . . . 5091 1 132 . 1 1 24 24 ILE HG22 H 1 0.900 . . 1 . . . . . . . . 5091 1 133 . 1 1 24 24 ILE HG23 H 1 0.900 . . 1 . . . . . . . . 5091 1 134 . 1 1 25 25 LEU H H 1 9.010 . . 1 . . . . . . . . 5091 1 135 . 1 1 25 25 LEU HA H 1 4.940 . . 1 . . . . . . . . 5091 1 136 . 1 1 25 25 LEU HB2 H 1 1.860 . . 2 . . . . . . . . 5091 1 137 . 1 1 25 25 LEU HB3 H 1 1.250 . . 2 . . . . . . . . 5091 1 138 . 1 1 25 25 LEU HG H 1 0.780 . . 1 . . . . . . . . 5091 1 139 . 1 1 25 25 LEU HD11 H 1 0.610 . . 2 . . . . . . . . 5091 1 140 . 1 1 25 25 LEU HD12 H 1 0.610 . . 2 . . . . . . . . 5091 1 141 . 1 1 25 25 LEU HD13 H 1 0.610 . . 2 . . . . . . . . 5091 1 142 . 1 1 25 25 LEU HD21 H 1 -0.280 . . 2 . . . . . . . . 5091 1 143 . 1 1 25 25 LEU HD22 H 1 -0.280 . . 2 . . . . . . . . 5091 1 144 . 1 1 25 25 LEU HD23 H 1 -0.280 . . 2 . . . . . . . . 5091 1 145 . 1 1 26 26 HIS H H 1 9.500 . . 1 . . . . . . . . 5091 1 146 . 1 1 26 26 HIS HA H 1 4.100 . . 1 . . . . . . . . 5091 1 147 . 1 1 26 26 HIS HB2 H 1 3.300 . . 2 . . . . . . . . 5091 1 148 . 1 1 27 27 HIS H H 1 8.830 . . 1 . . . . . . . . 5091 1 149 . 1 1 27 27 HIS HA H 1 4.030 . . 1 . . . . . . . . 5091 1 150 . 1 1 27 27 HIS HB2 H 1 3.820 . . 2 . . . . . . . . 5091 1 151 . 1 1 27 27 HIS HB3 H 1 3.400 . . 2 . . . . . . . . 5091 1 152 . 1 1 27 27 HIS HD2 H 1 7.070 . . 1 . . . . . . . . 5091 1 153 . 1 1 28 28 LYS H H 1 8.360 . . 1 . . . . . . . . 5091 1 154 . 1 1 28 28 LYS HA H 1 4.970 . . 1 . . . . . . . . 5091 1 155 . 1 1 28 28 LYS HB2 H 1 2.400 . . 2 . . . . . . . . 5091 1 156 . 1 1 28 28 LYS HG2 H 1 1.600 . . 2 . . . . . . . . 5091 1 157 . 1 1 28 28 LYS HD2 H 1 1.720 . . 2 . . . . . . . . 5091 1 158 . 1 1 28 28 LYS HE2 H 1 3.160 . . 2 . . . . . . . . 5091 1 159 . 1 1 29 29 VAL H H 1 8.570 . . 1 . . . . . . . . 5091 1 160 . 1 1 29 29 VAL HA H 1 4.430 . . 1 . . . . . . . . 5091 1 161 . 1 1 29 29 VAL HB H 1 1.300 . . 1 . . . . . . . . 5091 1 162 . 1 1 29 29 VAL HG11 H 1 0.800 . . 1 . . . . . . . . 5091 1 163 . 1 1 29 29 VAL HG12 H 1 0.800 . . 1 . . . . . . . . 5091 1 164 . 1 1 29 29 VAL HG13 H 1 0.800 . . 1 . . . . . . . . 5091 1 165 . 1 1 29 29 VAL HG21 H 1 0.290 . . 1 . . . . . . . . 5091 1 166 . 1 1 29 29 VAL HG22 H 1 0.290 . . 1 . . . . . . . . 5091 1 167 . 1 1 29 29 VAL HG23 H 1 0.290 . . 1 . . . . . . . . 5091 1 168 . 1 1 30 30 TYR H H 1 9.350 . . 1 . . . . . . . . 5091 1 169 . 1 1 30 30 TYR HA H 1 4.880 . . 1 . . . . . . . . 5091 1 170 . 1 1 30 30 TYR HB2 H 1 3.010 . . 2 . . . . . . . . 5091 1 171 . 1 1 30 30 TYR HB3 H 1 2.530 . . 2 . . . . . . . . 5091 1 172 . 1 1 30 30 TYR HD1 H 1 7.220 . . 1 . . . . . . . . 5091 1 173 . 1 1 30 30 TYR HE1 H 1 6.910 . . 1 . . . . . . . . 5091 1 174 . 1 1 31 31 ASP H H 1 8.560 . . 1 . . . . . . . . 5091 1 175 . 1 1 31 31 ASP HA H 1 5.230 . . 1 . . . . . . . . 5091 1 176 . 1 1 31 31 ASP HB2 H 1 3.050 . . 2 . . . . . . . . 5091 1 177 . 1 1 32 32 LEU H H 1 8.560 . . 1 . . . . . . . . 5091 1 178 . 1 1 32 32 LEU HA H 1 4.370 . . 1 . . . . . . . . 5091 1 179 . 1 1 32 32 LEU HB2 H 1 1.960 . . 2 . . . . . . . . 5091 1 180 . 1 1 32 32 LEU HB3 H 1 1.710 . . 2 . . . . . . . . 5091 1 181 . 1 1 32 32 LEU HG H 1 1.340 . . 1 . . . . . . . . 5091 1 182 . 1 1 32 32 LEU HD11 H 1 0.840 . . 2 . . . . . . . . 5091 1 183 . 1 1 32 32 LEU HD12 H 1 0.840 . . 2 . . . . . . . . 5091 1 184 . 1 1 32 32 LEU HD13 H 1 0.840 . . 2 . . . . . . . . 5091 1 185 . 1 1 32 32 LEU HD21 H 1 0.650 . . 2 . . . . . . . . 5091 1 186 . 1 1 32 32 LEU HD22 H 1 0.650 . . 2 . . . . . . . . 5091 1 187 . 1 1 32 32 LEU HD23 H 1 0.650 . . 2 . . . . . . . . 5091 1 188 . 1 1 33 33 THR H H 1 8.700 . . 1 . . . . . . . . 5091 1 189 . 1 1 33 33 THR HA H 1 3.590 . . 1 . . . . . . . . 5091 1 190 . 1 1 33 33 THR HB H 1 4.290 . . 1 . . . . . . . . 5091 1 191 . 1 1 33 33 THR HG21 H 1 1.300 . . 1 . . . . . . . . 5091 1 192 . 1 1 33 33 THR HG22 H 1 1.300 . . 1 . . . . . . . . 5091 1 193 . 1 1 33 33 THR HG23 H 1 1.300 . . 1 . . . . . . . . 5091 1 194 . 1 1 34 34 LYS H H 1 9.070 . . 1 . . . . . . . . 5091 1 195 . 1 1 34 34 LYS HA H 1 4.280 . . 1 . . . . . . . . 5091 1 196 . 1 1 34 34 LYS HB2 H 1 2.100 . . 2 . . . . . . . . 5091 1 197 . 1 1 34 34 LYS HB3 H 1 1.900 . . 2 . . . . . . . . 5091 1 198 . 1 1 34 34 LYS HG2 H 1 1.610 . . 2 . . . . . . . . 5091 1 199 . 1 1 34 34 LYS HD2 H 1 1.310 . . 2 . . . . . . . . 5091 1 200 . 1 1 35 35 PHE H H 1 7.680 . . 1 . . . . . . . . 5091 1 201 . 1 1 35 35 PHE HA H 1 4.390 . . 1 . . . . . . . . 5091 1 202 . 1 1 35 35 PHE HB2 H 1 2.460 . . 2 . . . . . . . . 5091 1 203 . 1 1 35 35 PHE HB3 H 1 2.090 . . 2 . . . . . . . . 5091 1 204 . 1 1 35 35 PHE HD2 H 1 7.130 . . 1 . . . . . . . . 5091 1 205 . 1 1 35 35 PHE HZ H 1 6.580 . . 1 . . . . . . . . 5091 1 206 . 1 1 35 35 PHE HE2 H 1 6.290 . . 1 . . . . . . . . 5091 1 207 . 1 1 36 36 LEU H H 1 7.110 . . 1 . . . . . . . . 5091 1 208 . 1 1 36 36 LEU HA H 1 3.050 . . 1 . . . . . . . . 5091 1 209 . 1 1 36 36 LEU HB2 H 1 1.880 . . 2 . . . . . . . . 5091 1 210 . 1 1 36 36 LEU HB3 H 1 1.670 . . 2 . . . . . . . . 5091 1 211 . 1 1 36 36 LEU HG H 1 1.180 . . 1 . . . . . . . . 5091 1 212 . 1 1 36 36 LEU HD11 H 1 0.870 . . 2 . . . . . . . . 5091 1 213 . 1 1 36 36 LEU HD12 H 1 0.870 . . 2 . . . . . . . . 5091 1 214 . 1 1 36 36 LEU HD13 H 1 0.870 . . 2 . . . . . . . . 5091 1 215 . 1 1 36 36 LEU HD21 H 1 0.600 . . 2 . . . . . . . . 5091 1 216 . 1 1 36 36 LEU HD22 H 1 0.600 . . 2 . . . . . . . . 5091 1 217 . 1 1 36 36 LEU HD23 H 1 0.600 . . 2 . . . . . . . . 5091 1 218 . 1 1 37 37 GLU H H 1 7.620 . . 1 . . . . . . . . 5091 1 219 . 1 1 37 37 GLU HA H 1 3.830 . . 1 . . . . . . . . 5091 1 220 . 1 1 37 37 GLU HB2 H 1 1.920 . . 2 . . . . . . . . 5091 1 221 . 1 1 37 37 GLU HB3 H 1 1.820 . . 2 . . . . . . . . 5091 1 222 . 1 1 37 37 GLU HG2 H 1 2.110 . . 2 . . . . . . . . 5091 1 223 . 1 1 38 38 GLU H H 1 7.030 . . 1 . . . . . . . . 5091 1 224 . 1 1 38 38 GLU HA H 1 4.030 . . 1 . . . . . . . . 5091 1 225 . 1 1 38 38 GLU HB2 H 1 1.830 . . 2 . . . . . . . . 5091 1 226 . 1 1 38 38 GLU HB3 H 1 1.610 . . 2 . . . . . . . . 5091 1 227 . 1 1 38 38 GLU HG2 H 1 2.110 . . 2 . . . . . . . . 5091 1 228 . 1 1 38 38 GLU HG3 H 1 2.060 . . 2 . . . . . . . . 5091 1 229 . 1 1 39 39 HIS H H 1 6.070 . . 1 . . . . . . . . 5091 1 230 . 1 1 39 39 HIS HA H 1 2.480 . . 1 . . . . . . . . 5091 1 231 . 1 1 39 39 HIS HB2 H 1 0.880 . . 2 . . . . . . . . 5091 1 232 . 1 1 39 39 HIS HB3 H 1 0.460 . . 2 . . . . . . . . 5091 1 233 . 1 1 39 39 HIS HD1 H 1 9.470 . . 1 . . . . . . . . 5091 1 234 . 1 1 39 39 HIS HD2 H 1 1.470 . . 1 . . . . . . . . 5091 1 235 . 1 1 39 39 HIS HE1 H 1 1.240 . . 1 . . . . . . . . 5091 1 236 . 1 1 41 41 GLY H H 1 1.100 . . 1 . . . . . . . . 5091 1 237 . 1 1 41 41 GLY HA2 H 1 3.960 . . 2 . . . . . . . . 5091 1 238 . 1 1 41 41 GLY HA3 H 1 3.390 . . 2 . . . . . . . . 5091 1 239 . 1 1 42 42 GLY H H 1 6.150 . . 1 . . . . . . . . 5091 1 240 . 1 1 42 42 GLY HA2 H 1 4.000 . . 2 . . . . . . . . 5091 1 241 . 1 1 42 42 GLY HA3 H 1 3.410 . . 2 . . . . . . . . 5091 1 242 . 1 1 43 43 GLU H H 1 8.200 . . 1 . . . . . . . . 5091 1 243 . 1 1 43 43 GLU HA H 1 3.580 . . 1 . . . . . . . . 5091 1 244 . 1 1 43 43 GLU HB2 H 1 1.700 . . 2 . . . . . . . . 5091 1 245 . 1 1 43 43 GLU HG2 H 1 1.930 . . 2 . . . . . . . . 5091 1 246 . 1 1 44 44 GLU H H 1 8.390 . . 1 . . . . . . . . 5091 1 247 . 1 1 44 44 GLU HA H 1 3.720 . . 1 . . . . . . . . 5091 1 248 . 1 1 44 44 GLU HB2 H 1 2.040 . . 2 . . . . . . . . 5091 1 249 . 1 1 44 44 GLU HG2 H 1 2.380 . . 2 . . . . . . . . 5091 1 250 . 1 1 44 44 GLU HG3 H 1 2.320 . . 2 . . . . . . . . 5091 1 251 . 1 1 45 45 VAL H H 1 8.260 . . 1 . . . . . . . . 5091 1 252 . 1 1 45 45 VAL HA H 1 4.200 . . 1 . . . . . . . . 5091 1 253 . 1 1 45 45 VAL HB H 1 2.620 . . 1 . . . . . . . . 5091 1 254 . 1 1 45 45 VAL HG11 H 1 1.090 . . 2 . . . . . . . . 5091 1 255 . 1 1 45 45 VAL HG12 H 1 1.090 . . 2 . . . . . . . . 5091 1 256 . 1 1 45 45 VAL HG13 H 1 1.090 . . 2 . . . . . . . . 5091 1 257 . 1 1 45 45 VAL HG21 H 1 1.010 . . 2 . . . . . . . . 5091 1 258 . 1 1 45 45 VAL HG22 H 1 1.010 . . 2 . . . . . . . . 5091 1 259 . 1 1 45 45 VAL HG23 H 1 1.010 . . 2 . . . . . . . . 5091 1 260 . 1 1 46 46 LEU H H 1 6.010 . . 1 . . . . . . . . 5091 1 261 . 1 1 46 46 LEU HA H 1 3.910 . . 1 . . . . . . . . 5091 1 262 . 1 1 46 46 LEU HB2 H 1 1.480 . . 2 . . . . . . . . 5091 1 263 . 1 1 46 46 LEU HB3 H 1 0.640 . . 2 . . . . . . . . 5091 1 264 . 1 1 46 46 LEU HG H 1 0.250 . . 1 . . . . . . . . 5091 1 265 . 1 1 46 46 LEU HD11 H 1 -0.670 . . 1 . . . . . . . . 5091 1 266 . 1 1 46 46 LEU HD12 H 1 -0.670 . . 1 . . . . . . . . 5091 1 267 . 1 1 46 46 LEU HD13 H 1 -0.670 . . 1 . . . . . . . . 5091 1 268 . 1 1 47 47 ARG H H 1 8.010 . . 1 . . . . . . . . 5091 1 269 . 1 1 47 47 ARG HA H 1 3.790 . . 1 . . . . . . . . 5091 1 270 . 1 1 47 47 ARG HB2 H 1 1.800 . . 2 . . . . . . . . 5091 1 271 . 1 1 47 47 ARG HB3 H 1 1.470 . . 2 . . . . . . . . 5091 1 272 . 1 1 47 47 ARG HD2 H 1 3.070 . . 2 . . . . . . . . 5091 1 273 . 1 1 48 48 GLU H H 1 8.060 . . 1 . . . . . . . . 5091 1 274 . 1 1 48 48 GLU HA H 1 4.120 . . 1 . . . . . . . . 5091 1 275 . 1 1 48 48 GLU HB2 H 1 2.200 . . 2 . . . . . . . . 5091 1 276 . 1 1 48 48 GLU HB3 H 1 1.770 . . 2 . . . . . . . . 5091 1 277 . 1 1 48 48 GLU HG2 H 1 2.520 . . 2 . . . . . . . . 5091 1 278 . 1 1 49 49 GLN H H 1 7.170 . . 1 . . . . . . . . 5091 1 279 . 1 1 49 49 GLN HA H 1 4.620 . . 1 . . . . . . . . 5091 1 280 . 1 1 49 49 GLN HB2 H 1 2.030 . . 2 . . . . . . . . 5091 1 281 . 1 1 49 49 GLN HB3 H 1 1.710 . . 2 . . . . . . . . 5091 1 282 . 1 1 49 49 GLN HG2 H 1 3.110 . . 2 . . . . . . . . 5091 1 283 . 1 1 49 49 GLN HG3 H 1 2.760 . . 2 . . . . . . . . 5091 1 284 . 1 1 50 50 ALA H H 1 7.240 . . 1 . . . . . . . . 5091 1 285 . 1 1 50 50 ALA HA H 1 4.280 . . 1 . . . . . . . . 5091 1 286 . 1 1 50 50 ALA HB1 H 1 1.700 . . 1 . . . . . . . . 5091 1 287 . 1 1 50 50 ALA HB2 H 1 1.700 . . 1 . . . . . . . . 5091 1 288 . 1 1 50 50 ALA HB3 H 1 1.700 . . 1 . . . . . . . . 5091 1 289 . 1 1 51 51 GLY H H 1 9.660 . . 1 . . . . . . . . 5091 1 290 . 1 1 51 51 GLY HA2 H 1 4.030 . . 2 . . . . . . . . 5091 1 291 . 1 1 51 51 GLY HA3 H 1 3.820 . . 2 . . . . . . . . 5091 1 292 . 1 1 52 52 GLY H H 1 7.730 . . 1 . . . . . . . . 5091 1 293 . 1 1 52 52 GLY HA2 H 1 4.450 . . 2 . . . . . . . . 5091 1 294 . 1 1 52 52 GLY HA3 H 1 3.950 . . 2 . . . . . . . . 5091 1 295 . 1 1 53 53 ASP H H 1 8.590 . . 1 . . . . . . . . 5091 1 296 . 1 1 53 53 ASP HA H 1 5.230 . . 1 . . . . . . . . 5091 1 297 . 1 1 53 53 ASP HB2 H 1 3.030 . . 2 . . . . . . . . 5091 1 298 . 1 1 53 53 ASP HB3 H 1 2.510 . . 2 . . . . . . . . 5091 1 299 . 1 1 54 54 ALA H H 1 9.210 . . 1 . . . . . . . . 5091 1 300 . 1 1 54 54 ALA HA H 1 5.240 . . 1 . . . . . . . . 5091 1 301 . 1 1 54 54 ALA HB1 H 1 1.860 . . 1 . . . . . . . . 5091 1 302 . 1 1 54 54 ALA HB2 H 1 1.860 . . 1 . . . . . . . . 5091 1 303 . 1 1 54 54 ALA HB3 H 1 1.860 . . 1 . . . . . . . . 5091 1 304 . 1 1 55 55 THR H H 1 8.340 . . 1 . . . . . . . . 5091 1 305 . 1 1 55 55 THR HA H 1 3.390 . . 1 . . . . . . . . 5091 1 306 . 1 1 55 55 THR HB H 1 4.110 . . 1 . . . . . . . . 5091 1 307 . 1 1 55 55 THR HG21 H 1 0.570 . . 1 . . . . . . . . 5091 1 308 . 1 1 55 55 THR HG22 H 1 0.570 . . 1 . . . . . . . . 5091 1 309 . 1 1 55 55 THR HG23 H 1 0.570 . . 1 . . . . . . . . 5091 1 310 . 1 1 56 56 GLU H H 1 8.800 . . 1 . . . . . . . . 5091 1 311 . 1 1 56 56 GLU HA H 1 3.930 . . 1 . . . . . . . . 5091 1 312 . 1 1 56 56 GLU HB3 H 1 2.020 . . 2 . . . . . . . . 5091 1 313 . 1 1 56 56 GLU HB2 H 1 2.310 . . 2 . . . . . . . . 5091 1 314 . 1 1 56 56 GLU HG2 H 1 3.040 . . 2 . . . . . . . . 5091 1 315 . 1 1 56 56 GLU HG3 H 1 2.840 . . 2 . . . . . . . . 5091 1 316 . 1 1 57 57 ASN H H 1 8.010 . . 1 . . . . . . . . 5091 1 317 . 1 1 57 57 ASN HA H 1 4.530 . . 1 . . . . . . . . 5091 1 318 . 1 1 58 58 PHE H H 1 8.830 . . 1 . . . . . . . . 5091 1 319 . 1 1 58 58 PHE HA H 1 3.240 . . 1 . . . . . . . . 5091 1 320 . 1 1 58 58 PHE HB3 H 1 2.930 . . 2 . . . . . . . . 5091 1 321 . 1 1 58 58 PHE HB2 H 1 3.110 . . 2 . . . . . . . . 5091 1 322 . 1 1 58 58 PHE HD1 H 1 6.150 . . 1 . . . . . . . . 5091 1 323 . 1 1 58 58 PHE HE1 H 1 5.450 . . 1 . . . . . . . . 5091 1 324 . 1 1 58 58 PHE HZ H 1 5.830 . . 1 . . . . . . . . 5091 1 325 . 1 1 59 59 GLU H H 1 8.480 . . 1 . . . . . . . . 5091 1 326 . 1 1 59 59 GLU HA H 1 3.710 . . 1 . . . . . . . . 5091 1 327 . 1 1 59 59 GLU HB2 H 1 2.580 . . 2 . . . . . . . . 5091 1 328 . 1 1 59 59 GLU HB3 H 1 1.980 . . 2 . . . . . . . . 5091 1 329 . 1 1 60 60 ASP H H 1 7.810 . . 1 . . . . . . . . 5091 1 330 . 1 1 60 60 ASP HA H 1 4.280 . . 1 . . . . . . . . 5091 1 331 . 1 1 60 60 ASP HB2 H 1 2.790 . . 2 . . . . . . . . 5091 1 332 . 1 1 60 60 ASP HB3 H 1 2.620 . . 2 . . . . . . . . 5091 1 333 . 1 1 61 61 VAL H H 1 6.650 . . 1 . . . . . . . . 5091 1 334 . 1 1 61 61 VAL HA H 1 3.240 . . 1 . . . . . . . . 5091 1 335 . 1 1 61 61 VAL HB H 1 0.660 . . 1 . . . . . . . . 5091 1 336 . 1 1 61 61 VAL HG11 H 1 0.280 . . 1 . . . . . . . . 5091 1 337 . 1 1 61 61 VAL HG12 H 1 0.280 . . 1 . . . . . . . . 5091 1 338 . 1 1 61 61 VAL HG13 H 1 0.280 . . 1 . . . . . . . . 5091 1 339 . 1 1 61 61 VAL HG21 H 1 -1.280 . . 1 . . . . . . . . 5091 1 340 . 1 1 61 61 VAL HG22 H 1 -1.280 . . 1 . . . . . . . . 5091 1 341 . 1 1 61 61 VAL HG23 H 1 -1.280 . . 1 . . . . . . . . 5091 1 342 . 1 1 62 62 GLY H H 1 6.480 . . 1 . . . . . . . . 5091 1 343 . 1 1 62 62 GLY HA2 H 1 3.720 . . 2 . . . . . . . . 5091 1 344 . 1 1 62 62 GLY HA3 H 1 3.400 . . 2 . . . . . . . . 5091 1 345 . 1 1 63 63 HIS H H 1 6.810 . . 1 . . . . . . . . 5091 1 346 . 1 1 63 63 HIS HA H 1 2.810 . . 1 . . . . . . . . 5091 1 347 . 1 1 63 63 HIS HB2 H 1 1.150 . . 2 . . . . . . . . 5091 1 348 . 1 1 63 63 HIS HB3 H 1 0.720 . . 2 . . . . . . . . 5091 1 349 . 1 1 63 63 HIS HD2 H 1 0.720 . . 1 . . . . . . . . 5091 1 350 . 1 1 63 63 HIS HE1 H 1 1.000 . . 1 . . . . . . . . 5091 1 351 . 1 1 64 64 SER H H 1 8.840 . . 1 . . . . . . . . 5091 1 352 . 1 1 64 64 SER HA H 1 4.200 . . 1 . . . . . . . . 5091 1 353 . 1 1 64 64 SER HB2 H 1 4.070 . . 1 . . . . . . . . 5091 1 354 . 1 1 64 64 SER HB3 H 1 4.070 . . 1 . . . . . . . . 5091 1 355 . 1 1 65 65 THR H H 1 8.330 . . 1 . . . . . . . . 5091 1 356 . 1 1 66 66 ASP H H 1 8.350 . . 1 . . . . . . . . 5091 1 357 . 1 1 66 66 ASP HA H 1 4.200 . . 1 . . . . . . . . 5091 1 358 . 1 1 66 66 ASP HB2 H 1 2.770 . . 1 . . . . . . . . 5091 1 359 . 1 1 67 67 VAL H H 1 7.620 . . 1 . . . . . . . . 5091 1 360 . 1 1 67 67 VAL HA H 1 3.970 . . 1 . . . . . . . . 5091 1 361 . 1 1 67 67 VAL HB H 1 1.860 . . 1 . . . . . . . . 5091 1 362 . 1 1 67 67 VAL HG11 H 1 0.950 . . 2 . . . . . . . . 5091 1 363 . 1 1 67 67 VAL HG12 H 1 0.950 . . 2 . . . . . . . . 5091 1 364 . 1 1 67 67 VAL HG13 H 1 0.950 . . 2 . . . . . . . . 5091 1 365 . 1 1 67 67 VAL HG21 H 1 0.280 . . 2 . . . . . . . . 5091 1 366 . 1 1 67 67 VAL HG22 H 1 0.280 . . 2 . . . . . . . . 5091 1 367 . 1 1 67 67 VAL HG23 H 1 0.280 . . 2 . . . . . . . . 5091 1 368 . 1 1 68 68 ARG H H 1 7.790 . . 1 . . . . . . . . 5091 1 369 . 1 1 68 68 ARG HA H 1 3.890 . . 1 . . . . . . . . 5091 1 370 . 1 1 68 68 ARG HB2 H 1 1.920 . . 1 . . . . . . . . 5091 1 371 . 1 1 68 68 ARG HB3 H 1 1.920 . . 1 . . . . . . . . 5091 1 372 . 1 1 68 68 ARG HD2 H 1 1.560 . . 2 . . . . . . . . 5091 1 373 . 1 1 69 69 GLU H H 1 7.720 . . 1 . . . . . . . . 5091 1 374 . 1 1 69 69 GLU HA H 1 3.900 . . 1 . . . . . . . . 5091 1 375 . 1 1 69 69 GLU HB2 H 1 1.910 . . 2 . . . . . . . . 5091 1 376 . 1 1 69 69 GLU HG2 H 1 2.400 . . 2 . . . . . . . . 5091 1 377 . 1 1 69 69 GLU HG3 H 1 2.200 . . 2 . . . . . . . . 5091 1 378 . 1 1 70 70 LEU H H 1 8.030 . . 1 . . . . . . . . 5091 1 379 . 1 1 70 70 LEU HA H 1 4.390 . . 1 . . . . . . . . 5091 1 380 . 1 1 70 70 LEU HB2 H 1 1.870 . . 2 . . . . . . . . 5091 1 381 . 1 1 70 70 LEU HB3 H 1 1.760 . . 2 . . . . . . . . 5091 1 382 . 1 1 70 70 LEU HG H 1 1.440 . . 1 . . . . . . . . 5091 1 383 . 1 1 71 71 SER H H 1 8.780 . . 1 . . . . . . . . 5091 1 384 . 1 1 71 71 SER HA H 1 4.470 . . 1 . . . . . . . . 5091 1 385 . 1 1 71 71 SER HB2 H 1 3.820 . . 1 . . . . . . . . 5091 1 386 . 1 1 71 71 SER HB3 H 1 3.820 . . 1 . . . . . . . . 5091 1 387 . 1 1 72 72 LYS H H 1 7.370 . . 1 . . . . . . . . 5091 1 388 . 1 1 72 72 LYS HA H 1 4.190 . . 1 . . . . . . . . 5091 1 389 . 1 1 72 72 LYS HB2 H 1 2.190 . . 2 . . . . . . . . 5091 1 390 . 1 1 72 72 LYS HB3 H 1 2.020 . . 2 . . . . . . . . 5091 1 391 . 1 1 72 72 LYS HG2 H 1 1.570 . . 2 . . . . . . . . 5091 1 392 . 1 1 72 72 LYS HD2 H 1 1.810 . . 2 . . . . . . . . 5091 1 393 . 1 1 73 73 THR H H 1 7.600 . . 1 . . . . . . . . 5091 1 394 . 1 1 73 73 THR HA H 1 3.790 . . 1 . . . . . . . . 5091 1 395 . 1 1 73 73 THR HB H 1 4.000 . . 1 . . . . . . . . 5091 1 396 . 1 1 73 73 THR HG21 H 1 0.920 . . 1 . . . . . . . . 5091 1 397 . 1 1 73 73 THR HG22 H 1 0.920 . . 1 . . . . . . . . 5091 1 398 . 1 1 73 73 THR HG23 H 1 0.920 . . 1 . . . . . . . . 5091 1 399 . 1 1 74 74 TYR H H 1 7.670 . . 1 . . . . . . . . 5091 1 400 . 1 1 74 74 TYR HA H 1 4.160 . . 1 . . . . . . . . 5091 1 401 . 1 1 74 74 TYR HB2 H 1 2.830 . . 2 . . . . . . . . 5091 1 402 . 1 1 74 74 TYR HB3 H 1 2.420 . . 2 . . . . . . . . 5091 1 403 . 1 1 74 74 TYR HD2 H 1 7.260 . . 1 . . . . . . . . 5091 1 404 . 1 1 74 74 TYR HE1 H 1 6.550 . . 1 . . . . . . . . 5091 1 405 . 1 1 75 75 ILE H H 1 7.090 . . 1 . . . . . . . . 5091 1 406 . 1 1 75 75 ILE HA H 1 3.780 . . 1 . . . . . . . . 5091 1 407 . 1 1 75 75 ILE HB H 1 1.660 . . 1 . . . . . . . . 5091 1 408 . 1 1 75 75 ILE HD11 H 1 0.950 . . 1 . . . . . . . . 5091 1 409 . 1 1 75 75 ILE HD12 H 1 0.950 . . 1 . . . . . . . . 5091 1 410 . 1 1 75 75 ILE HD13 H 1 0.950 . . 1 . . . . . . . . 5091 1 411 . 1 1 75 75 ILE HG21 H 1 -0.030 . . 1 . . . . . . . . 5091 1 412 . 1 1 75 75 ILE HG22 H 1 -0.030 . . 1 . . . . . . . . 5091 1 413 . 1 1 75 75 ILE HG23 H 1 -0.030 . . 1 . . . . . . . . 5091 1 414 . 1 1 76 76 ILE H H 1 8.960 . . 1 . . . . . . . . 5091 1 415 . 1 1 76 76 ILE HA H 1 4.270 . . 1 . . . . . . . . 5091 1 416 . 1 1 76 76 ILE HB H 1 1.920 . . 1 . . . . . . . . 5091 1 417 . 1 1 76 76 ILE HG12 H 1 0.170 . . 2 . . . . . . . . 5091 1 418 . 1 1 76 76 ILE HG13 H 1 0.400 . . 2 . . . . . . . . 5091 1 419 . 1 1 76 76 ILE HG21 H 1 0.840 . . 1 . . . . . . . . 5091 1 420 . 1 1 76 76 ILE HG22 H 1 0.840 . . 1 . . . . . . . . 5091 1 421 . 1 1 76 76 ILE HG23 H 1 0.840 . . 1 . . . . . . . . 5091 1 422 . 1 1 76 76 ILE HD11 H 1 -0.950 . . 1 . . . . . . . . 5091 1 423 . 1 1 76 76 ILE HD12 H 1 -0.950 . . 1 . . . . . . . . 5091 1 424 . 1 1 76 76 ILE HD13 H 1 -0.950 . . 1 . . . . . . . . 5091 1 425 . 1 1 77 77 GLY H H 1 7.450 . . 1 . . . . . . . . 5091 1 426 . 1 1 77 77 GLY HA2 H 1 4.530 . . 2 . . . . . . . . 5091 1 427 . 1 1 77 77 GLY HA3 H 1 4.210 . . 2 . . . . . . . . 5091 1 428 . 1 1 78 78 GLU H H 1 9.060 . . 1 . . . . . . . . 5091 1 429 . 1 1 78 78 GLU HA H 1 5.290 . . 1 . . . . . . . . 5091 1 430 . 1 1 78 78 GLU HB2 H 1 1.860 . . 2 . . . . . . . . 5091 1 431 . 1 1 78 78 GLU HG2 H 1 2.400 . . 2 . . . . . . . . 5091 1 432 . 1 1 78 78 GLU HG3 H 1 2.310 . . 2 . . . . . . . . 5091 1 433 . 1 1 79 79 LEU H H 1 8.790 . . 1 . . . . . . . . 5091 1 434 . 1 1 79 79 LEU HA H 1 4.930 . . 1 . . . . . . . . 5091 1 435 . 1 1 79 79 LEU HB2 H 1 1.900 . . 2 . . . . . . . . 5091 1 436 . 1 1 79 79 LEU HG H 1 1.170 . . 1 . . . . . . . . 5091 1 437 . 1 1 79 79 LEU HD11 H 1 1.020 . . 2 . . . . . . . . 5091 1 438 . 1 1 79 79 LEU HD12 H 1 1.020 . . 2 . . . . . . . . 5091 1 439 . 1 1 79 79 LEU HD13 H 1 1.020 . . 2 . . . . . . . . 5091 1 440 . 1 1 79 79 LEU HD21 H 1 0.770 . . 2 . . . . . . . . 5091 1 441 . 1 1 79 79 LEU HD22 H 1 0.770 . . 2 . . . . . . . . 5091 1 442 . 1 1 79 79 LEU HD23 H 1 0.770 . . 2 . . . . . . . . 5091 1 443 . 1 1 80 80 HIS H H 1 9.080 . . 1 . . . . . . . . 5091 1 444 . 1 1 80 80 HIS HA H 1 3.870 . . 1 . . . . . . . . 5091 1 445 . 1 1 80 80 HIS HB2 H 1 2.970 . . 2 . . . . . . . . 5091 1 446 . 1 1 80 80 HIS HB3 H 1 2.680 . . 2 . . . . . . . . 5091 1 447 . 1 1 80 80 HIS HD2 H 1 7.030 . . 1 . . . . . . . . 5091 1 448 . 1 1 81 81 PRO HA H 1 3.830 . . 1 . . . . . . . . 5091 1 449 . 1 1 81 81 PRO HB2 H 1 1.810 . . 2 . . . . . . . . 5091 1 450 . 1 1 81 81 PRO HG2 H 1 1.610 . . 2 . . . . . . . . 5091 1 451 . 1 1 81 81 PRO HD2 H 1 2.980 . . 2 . . . . . . . . 5091 1 452 . 1 1 81 81 PRO HD3 H 1 2.230 . . 2 . . . . . . . . 5091 1 453 . 1 1 82 82 ASP H H 1 11.010 . . 1 . . . . . . . . 5091 1 454 . 1 1 82 82 ASP HA H 1 4.540 . . 1 . . . . . . . . 5091 1 455 . 1 1 82 82 ASP HB2 H 1 1.810 . . 2 . . . . . . . . 5091 1 456 . 1 1 82 82 ASP HB3 H 1 1.620 . . 2 . . . . . . . . 5091 1 457 . 1 1 83 83 ASP H H 1 8.170 . . 1 . . . . . . . . 5091 1 458 . 1 1 83 83 ASP HA H 1 4.990 . . 1 . . . . . . . . 5091 1 459 . 1 1 83 83 ASP HB2 H 1 2.990 . . 2 . . . . . . . . 5091 1 460 . 1 1 83 83 ASP HB3 H 1 2.730 . . 2 . . . . . . . . 5091 1 461 . 1 1 84 84 ARG H H 1 7.370 . . 1 . . . . . . . . 5091 1 462 . 1 1 84 84 ARG HA H 1 4.060 . . 1 . . . . . . . . 5091 1 463 . 1 1 84 84 ARG HB2 H 1 1.860 . . 2 . . . . . . . . 5091 1 464 . 1 1 84 84 ARG HG2 H 1 1.350 . . 2 . . . . . . . . 5091 1 465 . 1 1 86 86 LYS H H 1 7.580 . . 1 . . . . . . . . 5091 1 466 . 1 1 86 86 LYS HA H 1 4.230 . . 1 . . . . . . . . 5091 1 467 . 1 1 86 86 LYS HB2 H 1 1.890 . . 2 . . . . . . . . 5091 1 468 . 1 1 87 87 ILE H H 1 7.290 . . 1 . . . . . . . . 5091 1 469 . 1 1 87 87 ILE HA H 1 4.280 . . 1 . . . . . . . . 5091 1 470 . 1 1 87 87 ILE HB H 1 2.010 . . 1 . . . . . . . . 5091 1 471 . 1 1 87 87 ILE HG12 H 1 0.880 . . 1 . . . . . . . . 5091 1 472 . 1 1 87 87 ILE HG13 H 1 0.880 . . 1 . . . . . . . . 5091 1 473 . 1 1 87 87 ILE HD11 H 1 0.860 . . 1 . . . . . . . . 5091 1 474 . 1 1 87 87 ILE HD12 H 1 0.860 . . 1 . . . . . . . . 5091 1 475 . 1 1 87 87 ILE HD13 H 1 0.860 . . 1 . . . . . . . . 5091 1 476 . 1 1 88 88 ALA H H 1 7.780 . . 1 . . . . . . . . 5091 1 477 . 1 1 88 88 ALA HA H 1 4.340 . . 1 . . . . . . . . 5091 1 478 . 1 1 88 88 ALA HB1 H 1 1.360 . . 1 . . . . . . . . 5091 1 479 . 1 1 88 88 ALA HB2 H 1 1.360 . . 1 . . . . . . . . 5091 1 480 . 1 1 88 88 ALA HB3 H 1 1.360 . . 1 . . . . . . . . 5091 1 481 . 1 1 89 89 LYS H H 1 8.220 . . 1 . . . . . . . . 5091 1 482 . 1 1 89 89 LYS HA H 1 3.830 . . 1 . . . . . . . . 5091 1 stop_ save_ save_chemical_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 5091 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5091 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 HHA H 1 9.460 . . 1 . . . . . . . . 5091 2 2 . 2 2 1 1 HEM HHB H 1 9.960 . . 1 . . . . . . . . 5091 2 3 . 2 2 1 1 HEM HHC H 1 9.380 . . 1 . . . . . . . . 5091 2 4 . 2 2 1 1 HEM HHD H 1 9.840 . . 1 . . . . . . . . 5091 2 5 . 2 2 1 1 HEM HAB H 1 7.430 . . 1 . . . . . . . . 5091 2 6 . 2 2 1 1 HEM HAC H 1 8.290 . . 1 . . . . . . . . 5091 2 7 . 2 2 1 1 HEM HBB H 1 5.380 . . 1 . . . . . . . . 5091 2 8 . 2 2 1 1 HEM HBBA H 1 5.080 . . 1 . . . . . . . . 5091 2 9 . 2 2 1 1 HEM HBC H 1 6.030 . . 1 . . . . . . . . 5091 2 10 . 2 2 1 1 HEM HBCA H 1 5.920 . . 1 . . . . . . . . 5091 2 11 . 2 2 1 1 HEM HMA H 1 3.740 . . 1 . . . . . . . . 5091 2 12 . 2 2 1 1 HEM HMB H 1 3.290 . . 1 . . . . . . . . 5091 2 13 . 2 2 1 1 HEM HMC H 1 3.430 . . 1 . . . . . . . . 5091 2 14 . 2 2 1 1 HEM HMD H 1 3.560 . . 1 . . . . . . . . 5091 2 stop_ save_ ######################## # Coupling constants # ######################## save_J-values_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J-values_set_1 _Coupling_constant_list.Entry_ID 5091 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 5091 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 4 4 VAL H H 1 . . 1 1 4 4 VAL HA H 1 . 4.641162458 . . . . . . . . . . . . . . 5091 1 2 3JHNHA . 1 1 5 5 LYS H H 1 . . 1 1 5 5 LYS HA H 1 . 7.672058338 . . . . . . . . . . . . . . 5091 1 3 3JHNHA . 1 1 6 6 TYR H H 1 . . 1 1 6 6 TYR HA H 1 . 8.543777926 . . . . . . . . . . . . . . 5091 1 4 3JHNHA . 1 1 7 7 TYR H H 1 . . 1 1 7 7 TYR HA H 1 . 8.99807317 . . . . . . . . . . . . . . 5091 1 5 3JHNHA . 1 1 8 8 THR H H 1 . . 1 1 8 8 THR HA H 1 . 6.557057743 . . . . . . . . . . . . . . 5091 1 6 3JHNHA . 1 1 9 9 LEU H H 1 . . 1 1 9 9 LEU HA H 1 . 7.657888533 . . . . . . . . . . . . . . 5091 1 7 3JHNHA . 1 1 10 10 GLU H H 1 . . 1 1 10 10 GLU HA H 1 . 4.475954864 . . . . . . . . . . . . . . 5091 1 8 3JHNHA . 1 1 11 11 GLU H H 1 . . 1 1 11 11 GLU HA H 1 . 5.816874136 . . . . . . . . . . . . . . 5091 1 9 3JHNHA . 1 1 13 13 GLN H H 1 . . 1 1 13 13 GLN HA H 1 . 4.339509797 . . . . . . . . . . . . . . 5091 1 10 3JHNHA . 1 1 15 15 HIS H H 1 . . 1 1 15 15 HIS HA H 1 . 10.81564842 . . . . . . . . . . . . . . 5091 1 11 3JHNHA . 1 1 16 16 LYS H H 1 . . 1 1 16 16 LYS HA H 1 . 7.604317779 . . . . . . . . . . . . . . 5091 1 12 3JHNHA . 1 1 17 17 ASP H H 1 . . 1 1 17 17 ASP HA H 1 . 8.720089332 . . . . . . . . . . . . . . 5091 1 13 3JHNHA . 1 1 19 19 LYS H H 1 . . 1 1 19 19 LYS HA H 1 . 6.061375101 . . . . . . . . . . . . . . 5091 1 14 3JHNHA . 1 1 20 20 SER H H 1 . . 1 1 20 20 SER HA H 1 . 4.263617241 . . . . . . . . . . . . . . 5091 1 15 3JHNHA . 1 1 21 21 THR H H 1 . . 1 1 21 21 THR HA H 1 . 9.20907726 . . . . . . . . . . . . . . 5091 1 16 3JHNHA . 1 1 22 22 TRP H H 1 . . 1 1 22 22 TRP HA H 1 . 8.617551637 . . . . . . . . . . . . . . 5091 1 17 3JHNHA . 1 1 23 23 VAL H H 1 . . 1 1 23 23 VAL HA H 1 . 7.699456669 . . . . . . . . . . . . . . 5091 1 18 3JHNHA . 1 1 24 24 ILE H H 1 . . 1 1 24 24 ILE HA H 1 . 8.33140751 . . . . . . . . . . . . . . 5091 1 19 3JHNHA . 1 1 25 25 LEU H H 1 . . 1 1 25 25 LEU HA H 1 . 7.646741854 . . . . . . . . . . . . . . 5091 1 20 3JHNHA . 1 1 27 27 HIS H H 1 . . 1 1 27 27 HIS HA H 1 . 6.440563975 . . . . . . . . . . . . . . 5091 1 21 3JHNHA . 1 1 28 28 LYS H H 1 . . 1 1 28 28 LYS HA H 1 . 7.401927516 . . . . . . . . . . . . . . 5091 1 22 3JHNHA . 1 1 29 29 VAL H H 1 . . 1 1 29 29 VAL HA H 1 . 7.542333564 . . . . . . . . . . . . . . 5091 1 23 3JHNHA . 1 1 30 30 TYR H H 1 . . 1 1 30 30 TYR HA H 1 . 8.799279228 . . . . . . . . . . . . . . 5091 1 24 3JHNHA . 1 1 31 31 ASP H H 1 . . 1 1 31 31 ASP HA H 1 . 9.883303215 . . . . . . . . . . . . . . 5091 1 25 3JHNHA . 1 1 32 32 LEU H H 1 . . 1 1 32 32 LEU HA H 1 . 5.578614284 . . . . . . . . . . . . . . 5091 1 26 3JHNHA . 1 1 35 35 PHE H H 1 . . 1 1 35 35 PHE HA H 1 . 7.215802248 . . . . . . . . . . . . . . 5091 1 27 3JHNHA . 1 1 37 37 GLU H H 1 . . 1 1 37 37 GLU HA H 1 . 5.530046527 . . . . . . . . . . . . . . 5091 1 28 3JHNHA . 1 1 38 38 GLU H H 1 . . 1 1 38 38 GLU HA H 1 . 11.53929474 . . . . . . . . . . . . . . 5091 1 29 3JHNHA . 1 1 42 42 GLY H H 1 . . 1 1 42 42 GLY HA H 1 . 3.666247284 . . . . . . . . . . . . . . 5091 1 30 3JHNHA . 1 1 43 43 GLU H H 1 . . 1 1 43 43 GLU HA H 1 . 3.640730657 . . . . . . . . . . . . . . 5091 1 31 3JHNHA . 1 1 44 44 GLU H H 1 . . 1 1 44 44 GLU HA H 1 . 3.12002994 . . . . . . . . . . . . . . 5091 1 32 3JHNHA . 1 1 45 45 VAL H H 1 . . 1 1 45 45 VAL HA H 1 . 4.303926022 . . . . . . . . . . . . . . 5091 1 33 3JHNHA . 1 1 46 46 LEU H H 1 . . 1 1 46 46 LEU HA H 1 . 9.207297434 . . . . . . . . . . . . . . 5091 1 34 3JHNHA . 1 1 47 47 ARG H H 1 . . 1 1 47 47 ARG HA H 1 . 3.692492348 . . . . . . . . . . . . . . 5091 1 35 3JHNHA . 1 1 48 48 GLU H H 1 . . 1 1 48 48 GLU HA H 1 . 3.420957519 . . . . . . . . . . . . . . 5091 1 36 3JHNHA . 1 1 49 49 GLN H H 1 . . 1 1 49 49 GLN HA H 1 . 10.59884224 . . . . . . . . . . . . . . 5091 1 37 3JHNHA . 1 1 50 50 ALA H H 1 . . 1 1 50 50 ALA HA H 1 . 2.431869593 . . . . . . . . . . . . . . 5091 1 38 3JHNHA . 1 1 51 51 GLY H H 1 . . 1 1 51 51 GLY HA H 1 . 6.197573922 . . . . . . . . . . . . . . 5091 1 39 3JHNHA . 1 1 52 52 GLY H H 1 . . 1 1 52 52 GLY HA H 1 . 5.575487613 . . . . . . . . . . . . . . 5091 1 40 3JHNHA . 1 1 53 53 ASP H H 1 . . 1 1 53 53 ASP HA H 1 . 7.313492828 . . . . . . . . . . . . . . 5091 1 41 3JHNHA . 1 1 54 54 ALA H H 1 . . 1 1 54 54 ALA HA H 1 . 9.1516409 . . . . . . . . . . . . . . 5091 1 42 3JHNHA . 1 1 57 57 ASN H H 1 . . 1 1 57 57 ASN HA H 1 . 4.688339094 . . . . . . . . . . . . . . 5091 1 43 3JHNHA . 1 1 58 58 PHE H H 1 . . 1 1 58 58 PHE HA H 1 . 4.935960059 . . . . . . . . . . . . . . 5091 1 44 3JHNHA . 1 1 59 59 GLU H H 1 . . 1 1 59 59 GLU HA H 1 . 4.418695491 . . . . . . . . . . . . . . 5091 1 45 3JHNHA . 1 1 60 60 ASP H H 1 . . 1 1 60 60 ASP HA H 1 . 5.446915259 . . . . . . . . . . . . . . 5091 1 46 3JHNHA . 1 1 61 61 VAL H H 1 . . 1 1 61 61 VAL HA H 1 . 4.924107432 . . . . . . . . . . . . . . 5091 1 47 3JHNHA . 1 1 62 62 GLY H H 1 . . 1 1 62 62 GLY HA H 1 . 6.42276501 . . . . . . . . . . . . . . 5091 1 48 3JHNHA . 1 1 63 63 HIS H H 1 . . 1 1 63 63 HIS HA H 1 . 4.618437639 . . . . . . . . . . . . . . 5091 1 49 3JHNHA . 1 1 64 64 SER H H 1 . . 1 1 64 64 SER HA H 1 . 3.733765579 . . . . . . . . . . . . . . 5091 1 50 3JHNHA . 1 1 66 66 ASP H H 1 . . 1 1 66 66 ASP HA H 1 . 5.626838378 . . . . . . . . . . . . . . 5091 1 51 3JHNHA . 1 1 67 67 VAL H H 1 . . 1 1 67 67 VAL HA H 1 . 4.641162458 . . . . . . . . . . . . . . 5091 1 52 3JHNHA . 1 1 68 68 ARG H H 1 . . 1 1 68 68 ARG HA H 1 . 4.190359647 . . . . . . . . . . . . . . 5091 1 53 3JHNHA . 1 1 70 70 LEU H H 1 . . 1 1 70 70 LEU HA H 1 . 5.006721727 . . . . . . . . . . . . . . 5091 1 54 3JHNHA . 1 1 71 71 SER H H 1 . . 1 1 71 71 SER HA H 1 . 3.09618929 . . . . . . . . . . . . . . 5091 1 55 3JHNHA . 1 1 72 72 LYS H H 1 . . 1 1 72 72 LYS HA H 1 . 4.928574905 . . . . . . . . . . . . . . 5091 1 56 3JHNHA . 1 1 73 73 THR H H 1 . . 1 1 73 73 THR HA H 1 . 4.003079652 . . . . . . . . . . . . . . 5091 1 57 3JHNHA . 1 1 74 74 TYR H H 1 . . 1 1 74 74 TYR HA H 1 . 6.901804128 . . . . . . . . . . . . . . 5091 1 58 3JHNHA . 1 1 75 75 ILE H H 1 . . 1 1 75 75 ILE HA H 1 . 3.550772578 . . . . . . . . . . . . . . 5091 1 59 3JHNHA . 1 1 77 77 GLY H H 1 . . 1 1 77 77 GLY HA H 1 . 3.985897901 . . . . . . . . . . . . . . 5091 1 60 3JHNHA . 1 1 78 78 GLU H H 1 . . 1 1 78 78 GLU HA H 1 . 10.88974153 . . . . . . . . . . . . . . 5091 1 61 3JHNHA . 1 1 79 79 LEU H H 1 . . 1 1 79 79 LEU HA H 1 . 4.675362521 . . . . . . . . . . . . . . 5091 1 62 3JHNHA . 1 1 82 82 ASP H H 1 . . 1 1 82 82 ASP HA H 1 . 5.781285897 . . . . . . . . . . . . . . 5091 1 63 3JHNHA . 1 1 83 83 ASP H H 1 . . 1 1 83 83 ASP HA H 1 . 7.239402594 . . . . . . . . . . . . . . 5091 1 64 3JHNHA . 1 1 84 84 ARG H H 1 . . 1 1 84 84 ARG HA H 1 . 5.236904537 . . . . . . . . . . . . . . 5091 1 65 3JHNHA . 1 1 86 86 LYS H H 1 . . 1 1 86 86 LYS HA H 1 . 10.82036887 . . . . . . . . . . . . . . 5091 1 66 3JHNHA . 1 1 88 88 ALA H H 1 . . 1 1 88 88 ALA HA H 1 . 7.487396457 . . . . . . . . . . . . . . 5091 1 stop_ save_