data_4337 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4337 _Entry.Title ; Backbone and Sequence-Specific Assignment of Three Forms of the Lipoate-Containing H-protein of the Glycine Decarboxylase Complex. ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 1999-04-23 _Entry.Accession_date 1999-04-26 _Entry.Last_release_date 1999-05-10 _Entry.Original_release_date 1999-05-10 _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 Laure Guilhaudis . . . 4337 2 Jean-Pierre Simorre . . . 4337 3 Eftychia Bouchayer . . . 4337 4 Michel Neuburger . . . 4337 5 Jacques Bourguignon . . . 4337 6 Roland Douce . . . 4337 7 Dominique Marion . . . 4337 8 Pierre Gans . . . 4337 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4337 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 119 4337 '1H chemical shifts' 119 4337 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 . . 1999-05-10 1999-04-23 original author . 4337 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4336 . 4337 BMRB 4338 . 4337 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4337 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10605092 _Citation.Full_citation ; Guilhaudis, L., Simorre, J-P., Bouchayer, E., Marion, D., and Gans, P., "Backbone and Sequence-Specific Assignment of Three Forms of the Lipoate-Containing H-protein of the Glycine Decarboxylase Complex," J. Biomol. NMR, in preparation (1999). ; _Citation.Title ; Backbone and Sequence-Specific Assignment of Three Forms of the Lipoate-Containing H-protein of the Glycine Decarboxylase Complex. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 15 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 185 _Citation.Page_last 186 _Citation.Year 1999 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Laure Guilhaudis . . . 4337 1 2 Jean-Pierre Simorre . . . 4337 1 3 Eftychia Bouchayer . . . 4337 1 4 Michel Neuburger . . . 4337 1 5 Jacques Bourguignon . . . 4337 1 6 Roland Douce . . . 4337 1 7 Dominique Marion . . . 4337 1 8 Pierre Gans . . . 4337 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Glycine decarboxylase complex' 4337 1 H-protein 4337 1 'lipoate containing protein' 4337 1 NMR 4337 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4337 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8589602 _Citation.Full_citation ; Wishart, D. S., Bigam, C. G., Yao, J., Abildgaard, F., Dyson, H. J., Oldfield, E., Markley, J. L., and Sykes, B. D. J. Biomol. NMR 6, 135-140 (1995). ; _Citation.Title '1H, 13C and 15N chemical shift referencing in biomolecular NMR' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume 6 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 135 _Citation.Page_last 140 _Citation.Year 1995 _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 D. Wishart . S. . 4337 2 2 C. Bigam . G. . 4337 2 3 J. Yao . . . 4337 2 4 F. Abildgaard . . . 4337 2 5 H. Dyson . J. . 4337 2 6 E. Oldfield . . . 4337 2 7 J. Markley . L. . 4337 2 8 B. Sykes . D. . 4337 2 stop_ save_ save_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode ref_2 _Citation.Entry_ID 4337 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 90110145 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ save_ref_3 _Citation.Sf_category citations _Citation.Sf_framecode ref_3 _Citation.Entry_ID 4337 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 9030277 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ save_ref_4 _Citation.Sf_category citations _Citation.Sf_framecode ref_4 _Citation.Entry_ID 4337 _Citation.ID 5 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 92412042 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ save_ref_5 _Citation.Sf_category citations _Citation.Sf_framecode ref_5 _Citation.Entry_ID 4337 _Citation.ID 6 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 96184875 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ ############################################# # Molecular system (assembly) description # ############################################# save_Hox _Assembly.Sf_category assembly _Assembly.Sf_framecode Hox _Assembly.Entry_ID 4337 _Assembly.ID 1 _Assembly.Name 'Oxidized form of the glycine cleavage system H-protein' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 14136 _Assembly.Enzyme_commission_number 1.4.4.2 _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 4337 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 'Hox subunit 1' 1 $H-protein_peptide . . . native . . . . . 4337 1 2 lipoate 2 $LPA . . . native . . . . . 4337 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 amide single . 1 . 1 LYS 63 63 NZ . 2 . 2 LPA 1 1 CO . . . . . . . . . . 4337 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Hox abbreviation 4337 1 'Oxidized form of the glycine cleavage system H-protein' system 4337 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; The Glycine Cleavage System catalyses the degradation of glycine The oxidised form of the H-protein is involved in the decarboxylation of glycine ; 4337 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_H-protein_peptide _Entity.Sf_category entity _Entity.Sf_framecode H-protein_peptide _Entity.Entry_ID 4337 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'glycine cleavage system H-protein' _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 ; SNVLDGLKYAPSHEWVKHEG SVATIGITDHAQDHLGEVVF VELPEPGVSVTKGKGFGAVE SVKATSDVNSPISGEVIEVN TGLTGKPGLINSSPYEDGWM IKIKPTSPDELESLLGAKEY TKFCEEEDAAH ; _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 131 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 1.4.4.2 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13948 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Sequence citation labels are ref_2, ref_3, and ref 4 listed below in section Cited references. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 4336 . "Glycine Cleavage System H-protein" . . . . . 100.00 131 100.00 100.00 2.36e-87 . . . . 4337 1 2 no BMRB 4338 . "Glycine Cleavage System apoprotein H" . . . . . 100.00 131 100.00 100.00 2.36e-87 . . . . 4337 1 3 no PDB 1DXM . "Reduced Form Of The H Protein From Glycine Decarboxylase Complex" . . . . . 100.00 131 100.00 100.00 2.36e-87 . . . . 4337 1 4 no PDB 1HPC . "Refined Structures At 2 Angstroms And 2.2 Angstroms Of The Two Forms Of The H-protein, A Lipoamide-containing Protein Of The Gl" . . . . . 100.00 131 100.00 100.00 2.36e-87 . . . . 4337 1 5 no PDB 1HTP . "Refined Structures At 2 Angstroms And 2.2 Angstroms Of The Two Forms Of The H-Protein, A Lipoamide-Containing Protein Of The Gl" . . . . . 100.00 131 100.00 100.00 2.36e-87 . . . . 4337 1 6 no EMBL CAA37704 . "H-protein [Pisum sativum]" . . . . . 100.00 165 100.00 100.00 5.11e-88 . . . . 4337 1 7 no EMBL CAA45978 . "H protein [Pisum sativum]" . . . . . 100.00 165 100.00 100.00 5.11e-88 . . . . 4337 1 8 no EMBL CAI79404 . "H-protein [Pisum fulvum]" . . . . . 100.00 165 100.00 100.00 5.11e-88 . . . . 4337 1 9 no EMBL CAJ13415 . "H subunit of glycine decarboxylase multi-enzyme complex [Pisum fulvum]" . . . . . 100.00 165 100.00 100.00 5.11e-88 . . . . 4337 1 10 no EMBL CAJ13721 . "H-protein of the glycine decarboxylase multi-enzyme complex [Pisum sativum var. pumilio]" . . . . . 100.00 165 100.00 100.00 5.11e-88 . . . . 4337 1 11 no GB AAA33668 . "H-protein of glycine decarboxylase precursor (EC 2.1.2.10) [Pisum sativum]" . . . . . 100.00 165 100.00 100.00 5.11e-88 . . . . 4337 1 12 no PRF 1923203A . "H protein" . . . . . 100.00 131 99.24 99.24 1.65e-86 . . . . 4337 1 13 no SP P16048 . "RecName: Full=Glycine cleavage system H protein, mitochondrial; Flags: Precursor" . . . . . 100.00 165 100.00 100.00 5.11e-88 . . . . 4337 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'glycine cleavage system H-protein' common 4337 1 H-protein abbreviation 4337 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 10 SER . 4337 1 2 11 ASN . 4337 1 3 12 VAL . 4337 1 4 13 LEU . 4337 1 5 14 ASP . 4337 1 6 15 GLY . 4337 1 7 16 LEU . 4337 1 8 17 LYS . 4337 1 9 18 TYR . 4337 1 10 19 ALA . 4337 1 11 20 PRO . 4337 1 12 21 SER . 4337 1 13 22 HIS . 4337 1 14 23 GLU . 4337 1 15 24 TRP . 4337 1 16 25 VAL . 4337 1 17 26 LYS . 4337 1 18 27 HIS . 4337 1 19 28 GLU . 4337 1 20 29 GLY . 4337 1 21 30 SER . 4337 1 22 31 VAL . 4337 1 23 32 ALA . 4337 1 24 33 THR . 4337 1 25 34 ILE . 4337 1 26 35 GLY . 4337 1 27 36 ILE . 4337 1 28 37 THR . 4337 1 29 38 ASP . 4337 1 30 39 HIS . 4337 1 31 40 ALA . 4337 1 32 41 GLN . 4337 1 33 42 ASP . 4337 1 34 43 HIS . 4337 1 35 44 LEU . 4337 1 36 45 GLY . 4337 1 37 46 GLU . 4337 1 38 47 VAL . 4337 1 39 48 VAL . 4337 1 40 49 PHE . 4337 1 41 50 VAL . 4337 1 42 51 GLU . 4337 1 43 52 LEU . 4337 1 44 53 PRO . 4337 1 45 54 GLU . 4337 1 46 55 PRO . 4337 1 47 56 GLY . 4337 1 48 57 VAL . 4337 1 49 58 SER . 4337 1 50 59 VAL . 4337 1 51 60 THR . 4337 1 52 61 LYS . 4337 1 53 62 GLY . 4337 1 54 63 LYS . 4337 1 55 64 GLY . 4337 1 56 65 PHE . 4337 1 57 66 GLY . 4337 1 58 67 ALA . 4337 1 59 68 VAL . 4337 1 60 69 GLU . 4337 1 61 70 SER . 4337 1 62 71 VAL . 4337 1 63 72 LYS . 4337 1 64 73 ALA . 4337 1 65 74 THR . 4337 1 66 75 SER . 4337 1 67 76 ASP . 4337 1 68 77 VAL . 4337 1 69 78 ASN . 4337 1 70 79 SER . 4337 1 71 80 PRO . 4337 1 72 81 ILE . 4337 1 73 82 SER . 4337 1 74 83 GLY . 4337 1 75 84 GLU . 4337 1 76 85 VAL . 4337 1 77 86 ILE . 4337 1 78 87 GLU . 4337 1 79 88 VAL . 4337 1 80 89 ASN . 4337 1 81 90 THR . 4337 1 82 91 GLY . 4337 1 83 92 LEU . 4337 1 84 93 THR . 4337 1 85 94 GLY . 4337 1 86 95 LYS . 4337 1 87 96 PRO . 4337 1 88 97 GLY . 4337 1 89 98 LEU . 4337 1 90 99 ILE . 4337 1 91 100 ASN . 4337 1 92 101 SER . 4337 1 93 102 SER . 4337 1 94 103 PRO . 4337 1 95 104 TYR . 4337 1 96 105 GLU . 4337 1 97 106 ASP . 4337 1 98 107 GLY . 4337 1 99 108 TRP . 4337 1 100 109 MET . 4337 1 101 110 ILE . 4337 1 102 111 LYS . 4337 1 103 112 ILE . 4337 1 104 113 LYS . 4337 1 105 114 PRO . 4337 1 106 115 THR . 4337 1 107 116 SER . 4337 1 108 117 PRO . 4337 1 109 118 ASP . 4337 1 110 119 GLU . 4337 1 111 120 LEU . 4337 1 112 121 GLU . 4337 1 113 122 SER . 4337 1 114 123 LEU . 4337 1 115 124 LEU . 4337 1 116 125 GLY . 4337 1 117 126 ALA . 4337 1 118 127 LYS . 4337 1 119 128 GLU . 4337 1 120 129 TYR . 4337 1 121 130 THR . 4337 1 122 131 LYS . 4337 1 123 132 PHE . 4337 1 124 133 CYS . 4337 1 125 134 GLU . 4337 1 126 135 GLU . 4337 1 127 136 GLU . 4337 1 128 137 ASP . 4337 1 129 138 ALA . 4337 1 130 139 ALA . 4337 1 131 140 HIS . 4337 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 . SER 1 1 4337 1 . ASN 2 2 4337 1 . VAL 3 3 4337 1 . LEU 4 4 4337 1 . ASP 5 5 4337 1 . GLY 6 6 4337 1 . LEU 7 7 4337 1 . LYS 8 8 4337 1 . TYR 9 9 4337 1 . ALA 10 10 4337 1 . PRO 11 11 4337 1 . SER 12 12 4337 1 . HIS 13 13 4337 1 . GLU 14 14 4337 1 . TRP 15 15 4337 1 . VAL 16 16 4337 1 . LYS 17 17 4337 1 . HIS 18 18 4337 1 . GLU 19 19 4337 1 . GLY 20 20 4337 1 . SER 21 21 4337 1 . VAL 22 22 4337 1 . ALA 23 23 4337 1 . THR 24 24 4337 1 . ILE 25 25 4337 1 . GLY 26 26 4337 1 . ILE 27 27 4337 1 . THR 28 28 4337 1 . ASP 29 29 4337 1 . HIS 30 30 4337 1 . ALA 31 31 4337 1 . GLN 32 32 4337 1 . ASP 33 33 4337 1 . HIS 34 34 4337 1 . LEU 35 35 4337 1 . GLY 36 36 4337 1 . GLU 37 37 4337 1 . VAL 38 38 4337 1 . VAL 39 39 4337 1 . PHE 40 40 4337 1 . VAL 41 41 4337 1 . GLU 42 42 4337 1 . LEU 43 43 4337 1 . PRO 44 44 4337 1 . GLU 45 45 4337 1 . PRO 46 46 4337 1 . GLY 47 47 4337 1 . VAL 48 48 4337 1 . SER 49 49 4337 1 . VAL 50 50 4337 1 . THR 51 51 4337 1 . LYS 52 52 4337 1 . GLY 53 53 4337 1 . LYS 54 54 4337 1 . GLY 55 55 4337 1 . PHE 56 56 4337 1 . GLY 57 57 4337 1 . ALA 58 58 4337 1 . VAL 59 59 4337 1 . GLU 60 60 4337 1 . SER 61 61 4337 1 . VAL 62 62 4337 1 . LYS 63 63 4337 1 . ALA 64 64 4337 1 . THR 65 65 4337 1 . SER 66 66 4337 1 . ASP 67 67 4337 1 . VAL 68 68 4337 1 . ASN 69 69 4337 1 . SER 70 70 4337 1 . PRO 71 71 4337 1 . ILE 72 72 4337 1 . SER 73 73 4337 1 . GLY 74 74 4337 1 . GLU 75 75 4337 1 . VAL 76 76 4337 1 . ILE 77 77 4337 1 . GLU 78 78 4337 1 . VAL 79 79 4337 1 . ASN 80 80 4337 1 . THR 81 81 4337 1 . GLY 82 82 4337 1 . LEU 83 83 4337 1 . THR 84 84 4337 1 . GLY 85 85 4337 1 . LYS 86 86 4337 1 . PRO 87 87 4337 1 . GLY 88 88 4337 1 . LEU 89 89 4337 1 . ILE 90 90 4337 1 . ASN 91 91 4337 1 . SER 92 92 4337 1 . SER 93 93 4337 1 . PRO 94 94 4337 1 . TYR 95 95 4337 1 . GLU 96 96 4337 1 . ASP 97 97 4337 1 . GLY 98 98 4337 1 . TRP 99 99 4337 1 . MET 100 100 4337 1 . ILE 101 101 4337 1 . LYS 102 102 4337 1 . ILE 103 103 4337 1 . LYS 104 104 4337 1 . PRO 105 105 4337 1 . THR 106 106 4337 1 . SER 107 107 4337 1 . PRO 108 108 4337 1 . ASP 109 109 4337 1 . GLU 110 110 4337 1 . LEU 111 111 4337 1 . GLU 112 112 4337 1 . SER 113 113 4337 1 . LEU 114 114 4337 1 . LEU 115 115 4337 1 . GLY 116 116 4337 1 . ALA 117 117 4337 1 . LYS 118 118 4337 1 . GLU 119 119 4337 1 . TYR 120 120 4337 1 . THR 121 121 4337 1 . LYS 122 122 4337 1 . PHE 123 123 4337 1 . CYS 124 124 4337 1 . GLU 125 125 4337 1 . GLU 126 126 4337 1 . GLU 127 127 4337 1 . ASP 128 128 4337 1 . ALA 129 129 4337 1 . ALA 130 130 4337 1 . HIS 131 131 4337 1 stop_ save_ save_LPA _Entity.Sf_category entity _Entity.Sf_framecode LPA _Entity.Entry_ID 4337 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name LPA _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 LPA _Entity.Nonpolymer_comp_label $chem_comp_LPA _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 . LPA . 4337 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 4337 _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 $H-protein_peptide . 3888 organism . 'Pisum sativum' 'Garden Pea' . . Eukaryota Viridiplantae Pisum sativum . . . leaf . . . . . mitochondria . . matrix . . . . . . . . 4337 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 4337 _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 $H-protein_peptide . 'recombinant technology' 'Escherichia Coli' 'E. coli' . . Escherichia Coli . . . . . . . . . . . . . plasmid . . pET-H . . . 'native (ref_5)' . . 4337 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_LPA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LPA _Chem_comp.Entry_ID 4337 _Chem_comp.ID LPA _Chem_comp.Provenance . _Chem_comp.Name 'LIPOIC ACID' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code LPA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code LPA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H14 O2 S2' _Chem_comp.Formula_weight 206.326 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1HPC _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 Jul 14 14:13:28 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 AGBQKNBQESQNJD-ZETCQYMHSA-N InChIKey InChI 1.03 4337 LPA C1CSSC1CCCCC(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 4337 LPA C1CSS[C@H]1CCCCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4337 LPA InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1 InChI InChI 1.03 4337 LPA O=C(O)CCCCC1SSCC1 SMILES ACDLabs 10.04 4337 LPA OC(=O)CCCC[C@H]1CCSS1 SMILES_CANONICAL CACTVS 3.341 4337 LPA OC(=O)CCCC[CH]1CCSS1 SMILES CACTVS 3.341 4337 LPA 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 '5-[(3S)-1,2-dithiolan-3-yl]pentanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 4337 LPA '5-[(3S)-1,2-dithiolan-3-yl]pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4337 LPA 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 O1 . O1 . . O . . N 0 . . . . no no . . . . 23.007 . -8.115 . 9.812 . 0.955 -0.777 4.641 1 . 4337 LPA O2 . O2 . . O . . N 0 . . . . no no . . . . 21.485 . -9.563 . 8.998 . -0.819 0.028 5.683 2 . 4337 LPA C1 . C1 . . C . . N 0 . . . . no no . . . . 22.673 . -9.251 . 9.569 . -0.085 -0.167 4.576 3 . 4337 LPA C2 . C2 . . C . . N 0 . . . . no no . . . . 23.538 . -10.439 . 9.884 . -0.558 0.375 3.252 4 . 4337 LPA C3 . C3 . . C . . N 0 . . . . no no . . . . 23.813 . -10.759 . 11.372 . 0.453 0.016 2.162 5 . 4337 LPA C4 . C4 . . C . . N 0 . . . . no no . . . . 25.273 . -11.223 . 11.550 . -0.027 0.567 0.818 6 . 4337 LPA C5 . C5 . . C . . N 0 . . . . no no . . . . 25.352 . -12.743 . 11.325 . 0.984 0.208 -0.271 7 . 4337 LPA C6 . C6 . . C . . S 0 . . . . no no . . . . 26.040 . -13.195 . 10.002 . 0.503 0.759 -1.615 8 . 4337 LPA C7 . C7 . . C . . N 0 . . . . no no . . . . 26.967 . -14.432 . 10.070 . 1.509 0.405 -2.706 9 . 4337 LPA C8 . C8 . . C . . N 0 . . . . no no . . . . 26.447 . -15.539 . 9.169 . 1.135 -0.537 -3.855 10 . 4337 LPA S8 . S8 . . S . . N 0 . . . . no no . . . . 24.668 . -15.396 . 9.010 . -0.693 -0.336 -4.078 11 . 4337 LPA S6 . S6 . . S . . N 0 . . . . no no . . . . 24.887 . -13.394 . 8.574 . -1.118 -0.005 -2.058 12 . 4337 LPA HO2 . HO2 . . H . . N 0 . . . . no no . . . . 21.222 . -10.455 . 8.807 . -0.515 -0.319 6.532 13 . 4337 LPA H21 . H21 . . H . . N 0 . . . . no no . . . . 23.114 . -11.342 . 9.387 . -1.527 -0.060 3.006 14 . 4337 LPA H22 . H22 . . H . . N 0 . . . . no no . . . . 24.509 . -10.338 . 9.345 . -0.654 1.459 3.317 15 . 4337 LPA H31 . H31 . . H . . N 0 . . . . no no . . . . 23.563 . -9.899 . 12.037 . 1.421 0.452 2.408 16 . 4337 LPA H32 . H32 . . H . . N 0 . . . . no no . . . . 23.086 . -11.498 . 11.781 . 0.548 -1.067 2.097 17 . 4337 LPA H41 . H41 . . H . . N 0 . . . . no no . . . . 25.978 . -10.660 . 10.894 . -0.996 0.131 0.572 18 . 4337 LPA H42 . H42 . . H . . N 0 . . . . no no . . . . 25.696 . -10.918 . 12.535 . -0.123 1.651 0.883 19 . 4337 LPA H51 . H51 . . H . . N 0 . . . . no no . . . . 25.846 . -13.231 . 12.197 . 1.952 0.644 -0.025 20 . 4337 LPA H52 . H52 . . H . . N 0 . . . . no no . . . . 24.333 . -13.191 . 11.396 . 1.079 -0.875 -0.335 21 . 4337 LPA H6 . H6 . . H . . N 0 . . . . no no . . . . 26.704 . -12.316 . 9.831 . 0.394 1.842 -1.551 22 . 4337 LPA H71 . H71 . . H . . N 0 . . . . no no . . . . 28.025 . -14.169 . 9.835 . 1.837 1.343 -3.156 23 . 4337 LPA H72 . H72 . . H . . N 0 . . . . no no . . . . 27.111 . -14.784 . 11.118 . 2.381 -0.022 -2.212 24 . 4337 LPA H81 . H81 . . H . . N 0 . . . . no no . . . . 26.958 . -15.550 . 8.178 . 1.660 -0.250 -4.765 25 . 4337 LPA H82 . H82 . . H . . N 0 . . . . no no . . . . 26.758 . -16.549 . 9.521 . 1.372 -1.567 -3.590 26 . 4337 LPA 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 . DOUB O1 C1 no N 1 . 4337 LPA 2 . SING O2 C1 no N 2 . 4337 LPA 3 . SING O2 HO2 no N 3 . 4337 LPA 4 . SING C1 C2 no N 4 . 4337 LPA 5 . SING C2 C3 no N 5 . 4337 LPA 6 . SING C2 H21 no N 6 . 4337 LPA 7 . SING C2 H22 no N 7 . 4337 LPA 8 . SING C3 C4 no N 8 . 4337 LPA 9 . SING C3 H31 no N 9 . 4337 LPA 10 . SING C3 H32 no N 10 . 4337 LPA 11 . SING C4 C5 no N 11 . 4337 LPA 12 . SING C4 H41 no N 12 . 4337 LPA 13 . SING C4 H42 no N 13 . 4337 LPA 14 . SING C5 C6 no N 14 . 4337 LPA 15 . SING C5 H51 no N 15 . 4337 LPA 16 . SING C5 H52 no N 16 . 4337 LPA 17 . SING C6 C7 no N 17 . 4337 LPA 18 . SING C6 S6 no N 18 . 4337 LPA 19 . SING C6 H6 no N 19 . 4337 LPA 20 . SING C7 C8 no N 20 . 4337 LPA 21 . SING C7 H71 no N 21 . 4337 LPA 22 . SING C7 H72 no N 22 . 4337 LPA 23 . SING C8 S8 no N 23 . 4337 LPA 24 . SING C8 H81 no N 24 . 4337 LPA 25 . SING C8 H82 no N 25 . 4337 LPA 26 . SING S8 S6 no N 26 . 4337 LPA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4337 _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 'glycine cleavage system H-protein' '[U-99% 15N]' . . 1 $H-protein_peptide . . 1.3 . . mM . . . . 4337 1 2 'potassium phosphate' . . . . . . . 50 . . mM . . . . 4337 1 3 EDTA . . . . . . . 0.1 . . mM . . . . 4337 1 4 NaN3 . . . . . . . 0.2 . . % . . . . 4337 1 5 D2O . . . . . . . 10 . . % . . . . 4337 1 6 H2O . . . . . . . 90 . . % . . . . 4337 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4337 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; Reference for pH and temperature is ref_1, listed below in section: References cited for this entry. ; loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.5 0.1 na 4337 1 temperature 291 1 K 4337 1 stop_ save_ ############################ # Computer software used # ############################ save_software_one _Software.Sf_category software _Software.Sf_framecode software_one _Software.Entry_ID 4337 _Software.ID 1 _Software.Name FELIX _Software.Version '95.0, 97.0' _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 4337 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _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 4337 _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 spectrometer_1 Bruker AMX . 600 . . . 4337 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 4337 _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 '3D 1H-15N NOESY-HSQC' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4337 1 2 '3D 1H-15N TOCSY-HSQC' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4337 1 3 '2D 1H-15N HSQC' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4337 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4337 _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 H2O protons . . . . ppm 4.8483 internal direct . internal . . . . . . . . 4337 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . 2 $ref_1 . . . . 4337 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_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 4337 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _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_one . 4337 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 ASN H H 1 10.54 0.02 . 1 . . . . . . . . 4337 1 2 . 1 1 2 2 ASN N N 15 121.0 0.2 . 1 . . . . . . . . 4337 1 3 . 1 1 3 3 VAL H H 1 9.13 0.02 . 1 . . . . . . . . 4337 1 4 . 1 1 3 3 VAL N N 15 128.6 0.2 . 1 . . . . . . . . 4337 1 5 . 1 1 4 4 LEU H H 1 6.62 0.02 . 1 . . . . . . . . 4337 1 6 . 1 1 4 4 LEU N N 15 124.5 0.2 . 1 . . . . . . . . 4337 1 7 . 1 1 5 5 ASP H H 1 8.94 0.02 . 1 . . . . . . . . 4337 1 8 . 1 1 5 5 ASP N N 15 124.2 0.2 . 1 . . . . . . . . 4337 1 9 . 1 1 6 6 GLY H H 1 8.65 0.02 . 1 . . . . . . . . 4337 1 10 . 1 1 6 6 GLY N N 15 108.2 0.2 . 1 . . . . . . . . 4337 1 11 . 1 1 7 7 LEU H H 1 6.57 0.02 . 1 . . . . . . . . 4337 1 12 . 1 1 7 7 LEU N N 15 117.9 0.2 . 1 . . . . . . . . 4337 1 13 . 1 1 8 8 LYS H H 1 7.82 0.02 . 1 . . . . . . . . 4337 1 14 . 1 1 8 8 LYS N N 15 115.4 0.2 . 1 . . . . . . . . 4337 1 15 . 1 1 9 9 TYR H H 1 9.30 0.02 . 1 . . . . . . . . 4337 1 16 . 1 1 9 9 TYR N N 15 116.5 0.2 . 1 . . . . . . . . 4337 1 17 . 1 1 10 10 ALA H H 1 8.94 0.02 . 1 . . . . . . . . 4337 1 18 . 1 1 10 10 ALA N N 15 123.2 0.2 . 1 . . . . . . . . 4337 1 19 . 1 1 12 12 SER H H 1 6.75 0.02 . 1 . . . . . . . . 4337 1 20 . 1 1 12 12 SER N N 15 103.6 0.2 . 1 . . . . . . . . 4337 1 21 . 1 1 13 13 HIS H H 1 8.12 0.02 . 1 . . . . . . . . 4337 1 22 . 1 1 13 13 HIS N N 15 109.1 0.2 . 1 . . . . . . . . 4337 1 23 . 1 1 14 14 GLU H H 1 7.20 0.02 . 1 . . . . . . . . 4337 1 24 . 1 1 14 14 GLU N N 15 116.0 0.2 . 1 . . . . . . . . 4337 1 25 . 1 1 15 15 TRP H H 1 8.43 0.02 . 1 . . . . . . . . 4337 1 26 . 1 1 15 15 TRP N N 15 116.2 0.2 . 1 . . . . . . . . 4337 1 27 . 1 1 16 16 VAL H H 1 8.94 0.02 . 1 . . . . . . . . 4337 1 28 . 1 1 16 16 VAL N N 15 113.8 0.2 . 1 . . . . . . . . 4337 1 29 . 1 1 17 17 LYS H H 1 9.61 0.02 . 1 . . . . . . . . 4337 1 30 . 1 1 17 17 LYS N N 15 129.8 0.2 . 1 . . . . . . . . 4337 1 31 . 1 1 18 18 HIS H H 1 9.48 0.02 . 1 . . . . . . . . 4337 1 32 . 1 1 18 18 HIS N N 15 129.3 0.2 . 1 . . . . . . . . 4337 1 33 . 1 1 19 19 GLU H H 1 8.57 0.02 . 1 . . . . . . . . 4337 1 34 . 1 1 19 19 GLU N N 15 128.0 0.2 . 1 . . . . . . . . 4337 1 35 . 1 1 20 20 GLY H H 1 8.15 0.02 . 1 . . . . . . . . 4337 1 36 . 1 1 20 20 GLY N N 15 113.1 0.2 . 1 . . . . . . . . 4337 1 37 . 1 1 21 21 SER H H 1 8.62 0.02 . 1 . . . . . . . . 4337 1 38 . 1 1 21 21 SER N N 15 120.1 0.2 . 1 . . . . . . . . 4337 1 39 . 1 1 22 22 VAL H H 1 7.45 0.02 . 1 . . . . . . . . 4337 1 40 . 1 1 22 22 VAL N N 15 117.7 0.2 . 1 . . . . . . . . 4337 1 41 . 1 1 23 23 ALA H H 1 9.17 0.02 . 1 . . . . . . . . 4337 1 42 . 1 1 23 23 ALA N N 15 127.1 0.2 . 1 . . . . . . . . 4337 1 43 . 1 1 24 24 THR H H 1 8.78 0.02 . 1 . . . . . . . . 4337 1 44 . 1 1 24 24 THR N N 15 120.8 0.2 . 1 . . . . . . . . 4337 1 45 . 1 1 25 25 ILE H H 1 8.73 0.02 . 1 . . . . . . . . 4337 1 46 . 1 1 25 25 ILE N N 15 126.1 0.2 . 1 . . . . . . . . 4337 1 47 . 1 1 26 26 GLY H H 1 6.04 0.02 . 1 . . . . . . . . 4337 1 48 . 1 1 26 26 GLY N N 15 113.7 0.2 . 1 . . . . . . . . 4337 1 49 . 1 1 27 27 ILE H H 1 9.70 0.02 . 1 . . . . . . . . 4337 1 50 . 1 1 27 27 ILE N N 15 113.4 0.2 . 1 . . . . . . . . 4337 1 51 . 1 1 28 28 THR H H 1 8.06 0.02 . 1 . . . . . . . . 4337 1 52 . 1 1 28 28 THR N N 15 106.4 0.2 . 1 . . . . . . . . 4337 1 53 . 1 1 29 29 ASP H H 1 7.51 0.02 . 1 . . . . . . . . 4337 1 54 . 1 1 29 29 ASP N N 15 115.6 0.2 . 1 . . . . . . . . 4337 1 55 . 1 1 30 30 HIS H H 1 9.09 0.02 . 1 . . . . . . . . 4337 1 56 . 1 1 30 30 HIS N N 15 117.7 0.2 . 1 . . . . . . . . 4337 1 57 . 1 1 31 31 ALA H H 1 7.78 0.02 . 1 . . . . . . . . 4337 1 58 . 1 1 31 31 ALA N N 15 120.1 0.2 . 1 . . . . . . . . 4337 1 59 . 1 1 34 34 HIS H H 1 7.59 0.02 . 1 . . . . . . . . 4337 1 60 . 1 1 34 34 HIS N N 15 113.4 0.2 . 1 . . . . . . . . 4337 1 61 . 1 1 35 35 LEU H H 1 8.30 0.02 . 1 . . . . . . . . 4337 1 62 . 1 1 35 35 LEU N N 15 121.3 0.2 . 1 . . . . . . . . 4337 1 63 . 1 1 36 36 GLY H H 1 7.60 0.02 . 1 . . . . . . . . 4337 1 64 . 1 1 36 36 GLY N N 15 105.5 0.2 . 1 . . . . . . . . 4337 1 65 . 1 1 37 37 GLU H H 1 8.01 0.02 . 1 . . . . . . . . 4337 1 66 . 1 1 37 37 GLU N N 15 118.1 0.2 . 1 . . . . . . . . 4337 1 67 . 1 1 38 38 VAL H H 1 9.50 0.02 . 1 . . . . . . . . 4337 1 68 . 1 1 38 38 VAL N N 15 130.2 0.2 . 1 . . . . . . . . 4337 1 69 . 1 1 39 39 VAL H H 1 9.04 0.02 . 1 . . . . . . . . 4337 1 70 . 1 1 39 39 VAL N N 15 118.4 0.2 . 1 . . . . . . . . 4337 1 71 . 1 1 40 40 PHE H H 1 8.00 0.02 . 1 . . . . . . . . 4337 1 72 . 1 1 40 40 PHE N N 15 122.2 0.2 . 1 . . . . . . . . 4337 1 73 . 1 1 41 41 VAL H H 1 7.56 0.02 . 1 . . . . . . . . 4337 1 74 . 1 1 41 41 VAL N N 15 124.1 0.2 . 1 . . . . . . . . 4337 1 75 . 1 1 42 42 GLU H H 1 8.77 0.02 . 1 . . . . . . . . 4337 1 76 . 1 1 42 42 GLU N N 15 126.7 0.2 . 1 . . . . . . . . 4337 1 77 . 1 1 43 43 LEU H H 1 8.26 0.02 . 1 . . . . . . . . 4337 1 78 . 1 1 43 43 LEU N N 15 123.9 0.2 . 1 . . . . . . . . 4337 1 79 . 1 1 45 45 GLU H H 1 7.69 0.02 . 1 . . . . . . . . 4337 1 80 . 1 1 45 45 GLU N N 15 116.0 0.2 . 1 . . . . . . . . 4337 1 81 . 1 1 47 47 GLY H H 1 8.80 0.02 . 1 . . . . . . . . 4337 1 82 . 1 1 47 47 GLY N N 15 111.2 0.2 . 1 . . . . . . . . 4337 1 83 . 1 1 48 48 VAL H H 1 7.25 0.02 . 1 . . . . . . . . 4337 1 84 . 1 1 48 48 VAL N N 15 116.3 0.2 . 1 . . . . . . . . 4337 1 85 . 1 1 49 49 SER H H 1 8.55 0.02 . 1 . . . . . . . . 4337 1 86 . 1 1 49 49 SER N N 15 117.7 0.2 . 1 . . . . . . . . 4337 1 87 . 1 1 50 50 VAL H H 1 9.20 0.02 . 1 . . . . . . . . 4337 1 88 . 1 1 50 50 VAL N N 15 116.9 0.2 . 1 . . . . . . . . 4337 1 89 . 1 1 51 51 THR H H 1 9.16 0.02 . 1 . . . . . . . . 4337 1 90 . 1 1 51 51 THR N N 15 120.4 0.2 . 1 . . . . . . . . 4337 1 91 . 1 1 52 52 LYS H H 1 7.97 0.02 . 1 . . . . . . . . 4337 1 92 . 1 1 52 52 LYS N N 15 126.3 0.2 . 1 . . . . . . . . 4337 1 93 . 1 1 53 53 GLY H H 1 9.11 0.02 . 1 . . . . . . . . 4337 1 94 . 1 1 53 53 GLY N N 15 114.3 0.2 . 1 . . . . . . . . 4337 1 95 . 1 1 54 54 LYS H H 1 8.18 0.02 . 1 . . . . . . . . 4337 1 96 . 1 1 54 54 LYS N N 15 119.2 0.2 . 1 . . . . . . . . 4337 1 97 . 1 1 55 55 GLY H H 1 8.87 0.02 . 1 . . . . . . . . 4337 1 98 . 1 1 55 55 GLY N N 15 114.2 0.2 . 1 . . . . . . . . 4337 1 99 . 1 1 56 56 PHE H H 1 8.79 0.02 . 1 . . . . . . . . 4337 1 100 . 1 1 56 56 PHE N N 15 117.9 0.2 . 1 . . . . . . . . 4337 1 101 . 1 1 57 57 GLY H H 1 7.02 0.02 . 1 . . . . . . . . 4337 1 102 . 1 1 57 57 GLY N N 15 109.7 0.2 . 1 . . . . . . . . 4337 1 103 . 1 1 58 58 ALA H H 1 8.67 0.02 . 1 . . . . . . . . 4337 1 104 . 1 1 58 58 ALA N N 15 122.4 0.2 . 1 . . . . . . . . 4337 1 105 . 1 1 59 59 VAL H H 1 8.88 0.02 . 1 . . . . . . . . 4337 1 106 . 1 1 59 59 VAL N N 15 114.7 0.2 . 1 . . . . . . . . 4337 1 107 . 1 1 60 60 GLU H H 1 8.89 0.02 . 1 . . . . . . . . 4337 1 108 . 1 1 60 60 GLU N N 15 123.8 0.2 . 1 . . . . . . . . 4337 1 109 . 1 1 61 61 SER H H 1 9.70 0.02 . 1 . . . . . . . . 4337 1 110 . 1 1 61 61 SER N N 15 124.0 0.2 . 1 . . . . . . . . 4337 1 111 . 1 1 62 62 VAL H H 1 8.77 0.02 . 1 . . . . . . . . 4337 1 112 . 1 1 62 62 VAL N N 15 113.4 0.2 . 1 . . . . . . . . 4337 1 113 . 1 1 63 63 LYS H H 1 7.97 0.02 . 1 . . . . . . . . 4337 1 114 . 1 1 63 63 LYS N N 15 116.7 0.2 . 1 . . . . . . . . 4337 1 115 . 1 1 64 64 ALA H H 1 7.81 0.02 . 1 . . . . . . . . 4337 1 116 . 1 1 64 64 ALA N N 15 122.2 0.2 . 1 . . . . . . . . 4337 1 117 . 1 1 65 65 THR H H 1 8.25 0.02 . 1 . . . . . . . . 4337 1 118 . 1 1 65 65 THR N N 15 113.8 0.2 . 1 . . . . . . . . 4337 1 119 . 1 1 66 66 SER H H 1 8.99 0.02 . 1 . . . . . . . . 4337 1 120 . 1 1 66 66 SER N N 15 119.5 0.2 . 1 . . . . . . . . 4337 1 121 . 1 1 67 67 ASP H H 1 8.62 0.02 . 1 . . . . . . . . 4337 1 122 . 1 1 67 67 ASP N N 15 126.4 0.2 . 1 . . . . . . . . 4337 1 123 . 1 1 68 68 VAL H H 1 7.78 0.02 . 1 . . . . . . . . 4337 1 124 . 1 1 68 68 VAL N N 15 120.1 0.2 . 1 . . . . . . . . 4337 1 125 . 1 1 69 69 ASN H H 1 8.65 0.02 . 1 . . . . . . . . 4337 1 126 . 1 1 69 69 ASN N N 15 124.7 0.2 . 1 . . . . . . . . 4337 1 127 . 1 1 70 70 SER H H 1 8.43 0.02 . 1 . . . . . . . . 4337 1 128 . 1 1 70 70 SER N N 15 116.2 0.2 . 1 . . . . . . . . 4337 1 129 . 1 1 72 72 ILE H H 1 6.60 0.02 . 1 . . . . . . . . 4337 1 130 . 1 1 72 72 ILE N N 15 102.1 0.2 . 1 . . . . . . . . 4337 1 131 . 1 1 74 74 GLY H H 1 8.53 0.02 . 1 . . . . . . . . 4337 1 132 . 1 1 74 74 GLY N N 15 110.9 0.2 . 1 . . . . . . . . 4337 1 133 . 1 1 75 75 GLU H H 1 7.78 0.02 . 1 . . . . . . . . 4337 1 134 . 1 1 75 75 GLU N N 15 119.3 0.2 . 1 . . . . . . . . 4337 1 135 . 1 1 76 76 VAL H H 1 9.33 0.02 . 1 . . . . . . . . 4337 1 136 . 1 1 76 76 VAL N N 15 124.8 0.2 . 1 . . . . . . . . 4337 1 137 . 1 1 77 77 ILE H H 1 8.39 0.02 . 1 . . . . . . . . 4337 1 138 . 1 1 77 77 ILE N N 15 127.0 0.2 . 1 . . . . . . . . 4337 1 139 . 1 1 78 78 GLU H H 1 7.80 0.02 . 1 . . . . . . . . 4337 1 140 . 1 1 78 78 GLU N N 15 118.9 0.2 . 1 . . . . . . . . 4337 1 141 . 1 1 79 79 VAL H H 1 9.04 0.02 . 1 . . . . . . . . 4337 1 142 . 1 1 79 79 VAL N N 15 118.4 0.2 . 1 . . . . . . . . 4337 1 143 . 1 1 80 80 ASN H H 1 7.54 0.02 . 1 . . . . . . . . 4337 1 144 . 1 1 80 80 ASN N N 15 121.0 0.2 . 1 . . . . . . . . 4337 1 145 . 1 1 81 81 THR H H 1 7.96 0.02 . 1 . . . . . . . . 4337 1 146 . 1 1 81 81 THR N N 15 118.5 0.2 . 1 . . . . . . . . 4337 1 147 . 1 1 82 82 GLY H H 1 8.35 0.02 . 1 . . . . . . . . 4337 1 148 . 1 1 82 82 GLY N N 15 110.1 0.2 . 1 . . . . . . . . 4337 1 149 . 1 1 83 83 LEU H H 1 7.25 0.02 . 1 . . . . . . . . 4337 1 150 . 1 1 83 83 LEU N N 15 117.9 0.2 . 1 . . . . . . . . 4337 1 151 . 1 1 84 84 THR H H 1 7.38 0.02 . 1 . . . . . . . . 4337 1 152 . 1 1 84 84 THR N N 15 111.5 0.2 . 1 . . . . . . . . 4337 1 153 . 1 1 85 85 GLY H H 1 7.55 0.02 . 1 . . . . . . . . 4337 1 154 . 1 1 85 85 GLY N N 15 106.5 0.2 . 1 . . . . . . . . 4337 1 155 . 1 1 86 86 LYS H H 1 7.45 0.02 . 1 . . . . . . . . 4337 1 156 . 1 1 86 86 LYS N N 15 119.9 0.2 . 1 . . . . . . . . 4337 1 157 . 1 1 88 88 GLY H H 1 8.30 0.02 . 1 . . . . . . . . 4337 1 158 . 1 1 88 88 GLY N N 15 102.2 0.2 . 1 . . . . . . . . 4337 1 159 . 1 1 89 89 LEU H H 1 7.88 0.02 . 1 . . . . . . . . 4337 1 160 . 1 1 89 89 LEU N N 15 123.2 0.2 . 1 . . . . . . . . 4337 1 161 . 1 1 90 90 ILE H H 1 7.69 0.02 . 1 . . . . . . . . 4337 1 162 . 1 1 90 90 ILE N N 15 116.4 0.2 . 1 . . . . . . . . 4337 1 163 . 1 1 91 91 ASN H H 1 6.87 0.02 . 1 . . . . . . . . 4337 1 164 . 1 1 91 91 ASN N N 15 108.4 0.2 . 1 . . . . . . . . 4337 1 165 . 1 1 92 92 SER H H 1 8.08 0.02 . 1 . . . . . . . . 4337 1 166 . 1 1 92 92 SER N N 15 110.5 0.2 . 1 . . . . . . . . 4337 1 167 . 1 1 93 93 SER H H 1 8.15 0.02 . 1 . . . . . . . . 4337 1 168 . 1 1 93 93 SER N N 15 117.5 0.2 . 1 . . . . . . . . 4337 1 169 . 1 1 95 95 TYR H H 1 7.96 0.02 . 1 . . . . . . . . 4337 1 170 . 1 1 95 95 TYR N N 15 109.1 0.2 . 1 . . . . . . . . 4337 1 171 . 1 1 96 96 GLU H H 1 7.24 0.02 . 1 . . . . . . . . 4337 1 172 . 1 1 96 96 GLU N N 15 118.4 0.2 . 1 . . . . . . . . 4337 1 173 . 1 1 97 97 ASP H H 1 9.31 0.02 . 1 . . . . . . . . 4337 1 174 . 1 1 97 97 ASP N N 15 121.3 0.2 . 1 . . . . . . . . 4337 1 175 . 1 1 98 98 GLY H H 1 9.09 0.02 . 1 . . . . . . . . 4337 1 176 . 1 1 98 98 GLY N N 15 106.3 0.2 . 1 . . . . . . . . 4337 1 177 . 1 1 99 99 TRP H H 1 6.91 0.02 . 1 . . . . . . . . 4337 1 178 . 1 1 99 99 TRP N N 15 116.2 0.2 . 1 . . . . . . . . 4337 1 179 . 1 1 100 100 MET H H 1 8.94 0.02 . 1 . . . . . . . . 4337 1 180 . 1 1 100 100 MET N N 15 114.4 0.2 . 1 . . . . . . . . 4337 1 181 . 1 1 101 101 ILE H H 1 7.47 0.02 . 1 . . . . . . . . 4337 1 182 . 1 1 101 101 ILE N N 15 105.6 0.2 . 1 . . . . . . . . 4337 1 183 . 1 1 102 102 LYS H H 1 8.89 0.02 . 1 . . . . . . . . 4337 1 184 . 1 1 102 102 LYS N N 15 120.1 0.2 . 1 . . . . . . . . 4337 1 185 . 1 1 103 103 ILE H H 1 9.45 0.02 . 1 . . . . . . . . 4337 1 186 . 1 1 103 103 ILE N N 15 116.2 0.2 . 1 . . . . . . . . 4337 1 187 . 1 1 104 104 LYS H H 1 9.05 0.02 . 1 . . . . . . . . 4337 1 188 . 1 1 104 104 LYS N N 15 124.2 0.2 . 1 . . . . . . . . 4337 1 189 . 1 1 106 106 THR H H 1 7.83 0.02 . 1 . . . . . . . . 4337 1 190 . 1 1 106 106 THR N N 15 113.1 0.2 . 1 . . . . . . . . 4337 1 191 . 1 1 107 107 SER H H 1 9.21 0.02 . 1 . . . . . . . . 4337 1 192 . 1 1 107 107 SER N N 15 118.0 0.2 . 1 . . . . . . . . 4337 1 193 . 1 1 109 109 ASP H H 1 8.82 0.02 . 1 . . . . . . . . 4337 1 194 . 1 1 109 109 ASP N N 15 119.7 0.2 . 1 . . . . . . . . 4337 1 195 . 1 1 110 110 GLU H H 1 8.47 0.02 . 1 . . . . . . . . 4337 1 196 . 1 1 110 110 GLU N N 15 119.7 0.2 . 1 . . . . . . . . 4337 1 197 . 1 1 111 111 LEU H H 1 7.70 0.02 . 1 . . . . . . . . 4337 1 198 . 1 1 111 111 LEU N N 15 117.1 0.2 . 1 . . . . . . . . 4337 1 199 . 1 1 112 112 GLU H H 1 7.44 0.02 . 1 . . . . . . . . 4337 1 200 . 1 1 112 112 GLU N N 15 115.1 0.2 . 1 . . . . . . . . 4337 1 201 . 1 1 113 113 SER H H 1 7.46 0.02 . 1 . . . . . . . . 4337 1 202 . 1 1 113 113 SER N N 15 110.7 0.2 . 1 . . . . . . . . 4337 1 203 . 1 1 114 114 LEU H H 1 6.96 0.02 . 1 . . . . . . . . 4337 1 204 . 1 1 114 114 LEU N N 15 121.5 0.2 . 1 . . . . . . . . 4337 1 205 . 1 1 115 115 LEU H H 1 9.16 0.02 . 1 . . . . . . . . 4337 1 206 . 1 1 115 115 LEU N N 15 120.4 0.2 . 1 . . . . . . . . 4337 1 207 . 1 1 116 116 GLY H H 1 8.37 0.02 . 1 . . . . . . . . 4337 1 208 . 1 1 116 116 GLY N N 15 107.2 0.2 . 1 . . . . . . . . 4337 1 209 . 1 1 117 117 ALA H H 1 9.06 0.02 . 1 . . . . . . . . 4337 1 210 . 1 1 117 117 ALA N N 15 121.6 0.2 . 1 . . . . . . . . 4337 1 211 . 1 1 118 118 LYS H H 1 8.91 0.02 . 1 . . . . . . . . 4337 1 212 . 1 1 118 118 LYS N N 15 118.6 0.2 . 1 . . . . . . . . 4337 1 213 . 1 1 119 119 GLU H H 1 8.40 0.02 . 1 . . . . . . . . 4337 1 214 . 1 1 119 119 GLU N N 15 119.8 0.2 . 1 . . . . . . . . 4337 1 215 . 1 1 120 120 TYR H H 1 9.34 0.02 . 1 . . . . . . . . 4337 1 216 . 1 1 120 120 TYR N N 15 123.1 0.2 . 1 . . . . . . . . 4337 1 217 . 1 1 121 121 THR H H 1 8.50 0.02 . 1 . . . . . . . . 4337 1 218 . 1 1 121 121 THR N N 15 117.9 0.2 . 1 . . . . . . . . 4337 1 219 . 1 1 122 122 LYS H H 1 7.33 0.02 . 1 . . . . . . . . 4337 1 220 . 1 1 122 122 LYS N N 15 120.8 0.2 . 1 . . . . . . . . 4337 1 221 . 1 1 123 123 PHE H H 1 8.20 0.02 . 1 . . . . . . . . 4337 1 222 . 1 1 123 123 PHE N N 15 120.5 0.2 . 1 . . . . . . . . 4337 1 223 . 1 1 124 124 CYS H H 1 8.13 0.02 . 1 . . . . . . . . 4337 1 224 . 1 1 124 124 CYS N N 15 116.5 0.2 . 1 . . . . . . . . 4337 1 225 . 1 1 125 125 GLU H H 1 7.68 0.02 . 1 . . . . . . . . 4337 1 226 . 1 1 125 125 GLU N N 15 119.1 0.2 . 1 . . . . . . . . 4337 1 227 . 1 1 126 126 GLU H H 1 7.97 0.02 . 1 . . . . . . . . 4337 1 228 . 1 1 126 126 GLU N N 15 119.0 0.2 . 1 . . . . . . . . 4337 1 229 . 1 1 127 127 GLU H H 1 8.04 0.02 . 1 . . . . . . . . 4337 1 230 . 1 1 127 127 GLU N N 15 121.3 0.2 . 1 . . . . . . . . 4337 1 231 . 1 1 128 128 ASP H H 1 8.12 0.02 . 1 . . . . . . . . 4337 1 232 . 1 1 128 128 ASP N N 15 117.9 0.2 . 1 . . . . . . . . 4337 1 233 . 1 1 129 129 ALA H H 1 7.51 0.02 . 1 . . . . . . . . 4337 1 234 . 1 1 129 129 ALA N N 15 121.4 0.2 . 1 . . . . . . . . 4337 1 235 . 1 1 130 130 ALA H H 1 7.61 0.02 . 1 . . . . . . . . 4337 1 236 . 1 1 130 130 ALA N N 15 121.5 0.2 . 1 . . . . . . . . 4337 1 237 . 1 1 131 131 HIS H H 1 7.81 0.02 . 1 . . . . . . . . 4337 1 238 . 1 1 131 131 HIS N N 15 122.2 0.2 . 1 . . . . . . . . 4337 1 stop_ save_