data_7340 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7340 _Entry.Title ; NMR assignments for a helical diacylglycerol kinase (DAGK), 40 kDa membrane protein from E. coli ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-11-08 _Entry.Accession_date 2006-11-08 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 'Hak Jun' Kim . . . 7340 2 Kirill Oxenoid . . . 7340 3 Jaison Jacob . . . 7340 4 Frank Sonnichsen . D. . 7340 5 Chuck Sanders . R. . 7340 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7340 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 252 7340 '15N chemical shifts' 86 7340 '1H chemical shifts' 86 7340 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2009-06-08 2006-11-08 update author 'Correct two shifts of residue 35' 7340 1 . . 2006-12-06 2006-11-08 original author 'original release' 7340 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15019 'DAGK wild type' 7340 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7340 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15099070 _Citation.Full_citation . _Citation.Title 'NMR assignments for a helical 40 kDa membrane protein' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 126 _Citation.Journal_issue 16 _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 5048 _Citation.Page_last 5049 _Citation.Year 2004 _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 Kirill Oxenoid . . . 7340 1 2 'Hak Jun' Kim . . . 7340 1 3 Jaison Jacob . . . 7340 1 4 Frank Sonnichsen . . . 7340 1 5 Chuck Sanders . . . 7340 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7340 _Assembly.ID 1 _Assembly.Name 'DAGK homotrimer' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic . _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 'DAGK monomer 1' 1 $DAGK A . yes native no no 1 . . 7340 1 2 'DAGK monomer 2' 1 $DAGK A . yes native no no 1 . . 7340 1 3 'DAGK monomer 3' 1 $DAGK A . yes native no no 1 . . 7340 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DAGK _Entity.Sf_category entity _Entity.Sf_framecode DAGK _Entity.Entry_ID 7340 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DAGK _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 ; MANNTTGFTRIIKAAGYSWK GLRAAWINEAAFRQEGVAVL LAVVIACWLDVDACTRVLLI SSVMLVMIVELLNSAIEAVV DRIGSEYHELSGRAKDMGSA AVLIAIIDAVITWCILLWSH FG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Since the first methionine is cleaved in mature DAGK, the numbering starts with 2nd residue alanine.' _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 122 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 2.7.1.107 _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 2015-01-28 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 15019 . DAGK . . . . . 100.00 122 97.54 98.36 6.35e-76 . . . . 7340 1 2 no BMRB 19754 . DAGK . . . . . 99.18 130 99.17 100.00 1.84e-77 . . . . 7340 1 3 no PDB 2KDC . "Nmr Solution Structure Of E. Coli Diacylglycerol Kinase (Dagk) In Dpc Micelles" . . . . . 99.18 121 97.52 98.35 4.83e-75 . . . . 7340 1 4 no PDB 3ZE5 . "Crystal Structure Of The Integral Membrane Diacylglycerol Kinase - Delta4" . . . . . 100.00 130 98.36 100.00 8.58e-78 . . . . 7340 1 5 no DBJ BAB38448 . "diacylglycerol kinase [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 122 97.54 98.36 6.35e-76 . . . . 7340 1 6 no DBJ BAE78044 . "diacylglycerol kinase [Escherichia coli str. K-12 substr. W3110]" . . . . . 100.00 122 97.54 98.36 6.35e-76 . . . . 7340 1 7 no DBJ BAG79858 . "diacylglycerol kinase [Escherichia coli SE11]" . . . . . 100.00 122 97.54 98.36 6.35e-76 . . . . 7340 1 8 no DBJ BAI28303 . "diacylglycerol kinase DgkA [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 122 97.54 98.36 6.35e-76 . . . . 7340 1 9 no DBJ BAI33480 . "diacylglycerol kinase DgkA [Escherichia coli O103:H2 str. 12009]" . . . . . 100.00 122 97.54 98.36 6.35e-76 . . . . 7340 1 10 no EMBL CAQ34391 . "diacylglycerol kinase [Escherichia coli BL21(DE3)]" . . . . . 100.00 122 97.54 98.36 6.35e-76 . . . . 7340 1 11 no EMBL CAR01021 . "diacylglycerol kinase [Escherichia coli IAI1]" . . . . . 100.00 122 97.54 98.36 6.35e-76 . . . . 7340 1 12 no EMBL CAR20569 . "diacylglycerol kinase [Escherichia coli IAI39]" . . . . . 100.00 122 97.54 98.36 6.35e-76 . . . . 7340 1 13 no EMBL CAV01327 . "diacylglycerol kinase [Escherichia coli 55989]" . . . . . 100.00 122 97.54 98.36 6.35e-76 . . . . 7340 1 14 no EMBL CBG37235 . "diacylglycerol kinase [Escherichia coli 042]" . . . . . 100.00 122 97.54 98.36 6.35e-76 . . . . 7340 1 15 no GB AAA24394 . "diglyceride kinase [Escherichia coli]" . . . . . 100.00 122 97.54 98.36 6.35e-76 . . . . 7340 1 16 no GB AAC43136 . "diacylglycerol kinase [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 122 97.54 98.36 6.35e-76 . . . . 7340 1 17 no GB AAC77012 . "diacylglycerol kinase [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 122 97.54 98.36 6.35e-76 . . . . 7340 1 18 no GB AAG59241 . "diacylglycerol kinase [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 122 97.54 98.36 6.35e-76 . . . . 7340 1 19 no GB AAN45585 . "diacylglycerol kinase [Shigella flexneri 2a str. 301]" . . . . . 100.00 122 97.54 98.36 6.35e-76 . . . . 7340 1 20 no REF NP_290676 . "diacylglycerol kinase [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 122 97.54 98.36 6.35e-76 . . . . 7340 1 21 no REF NP_313052 . "diacylglycerol kinase [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 122 97.54 98.36 6.35e-76 . . . . 7340 1 22 no REF NP_418466 . "diacylglycerol kinase [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 122 97.54 98.36 6.35e-76 . . . . 7340 1 23 no REF NP_709878 . "diacylglycerol kinase [Shigella flexneri 2a str. 301]" . . . . . 100.00 122 97.54 98.36 6.35e-76 . . . . 7340 1 24 no REF NP_756865 . "diacylglycerol kinase [Escherichia coli CFT073]" . . . . . 100.00 122 97.54 98.36 6.35e-76 . . . . 7340 1 25 no SP P0ABN1 . "RecName: Full=Diacylglycerol kinase; Short=DAGK; AltName: Full=Diglyceride kinase; Short=DGK [Escherichia coli K-12]" . . . . . 100.00 122 97.54 98.36 6.35e-76 . . . . 7340 1 26 no SP P0ABN2 . "RecName: Full=Diacylglycerol kinase; Short=DAGK; AltName: Full=Diglyceride kinase; Short=DGK [Escherichia coli CFT073]" . . . . . 100.00 122 97.54 98.36 6.35e-76 . . . . 7340 1 27 no SP P0ABN3 . "RecName: Full=Diacylglycerol kinase; Short=DAGK; AltName: Full=Diglyceride kinase; Short=DGK [Escherichia coli O157:H7]" . . . . . 100.00 122 97.54 98.36 6.35e-76 . . . . 7340 1 28 no SP P0ABN4 . "RecName: Full=Diacylglycerol kinase; Short=DAGK; AltName: Full=Diglyceride kinase; Short=DGK [Shigella flexneri]" . . . . . 100.00 122 97.54 98.36 6.35e-76 . . . . 7340 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID kinase 7340 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 0 MET . 7340 1 2 1 ALA . 7340 1 3 2 ASN . 7340 1 4 3 ASN . 7340 1 5 4 THR . 7340 1 6 5 THR . 7340 1 7 6 GLY . 7340 1 8 7 PHE . 7340 1 9 8 THR . 7340 1 10 9 ARG . 7340 1 11 10 ILE . 7340 1 12 11 ILE . 7340 1 13 12 LYS . 7340 1 14 13 ALA . 7340 1 15 14 ALA . 7340 1 16 15 GLY . 7340 1 17 16 TYR . 7340 1 18 17 SER . 7340 1 19 18 TRP . 7340 1 20 19 LYS . 7340 1 21 20 GLY . 7340 1 22 21 LEU . 7340 1 23 22 ARG . 7340 1 24 23 ALA . 7340 1 25 24 ALA . 7340 1 26 25 TRP . 7340 1 27 26 ILE . 7340 1 28 27 ASN . 7340 1 29 28 GLU . 7340 1 30 29 ALA . 7340 1 31 30 ALA . 7340 1 32 31 PHE . 7340 1 33 32 ARG . 7340 1 34 33 GLN . 7340 1 35 34 GLU . 7340 1 36 35 GLY . 7340 1 37 36 VAL . 7340 1 38 37 ALA . 7340 1 39 38 VAL . 7340 1 40 39 LEU . 7340 1 41 40 LEU . 7340 1 42 41 ALA . 7340 1 43 42 VAL . 7340 1 44 43 VAL . 7340 1 45 44 ILE . 7340 1 46 45 ALA . 7340 1 47 46 CYS . 7340 1 48 47 TRP . 7340 1 49 48 LEU . 7340 1 50 49 ASP . 7340 1 51 50 VAL . 7340 1 52 51 ASP . 7340 1 53 52 ALA . 7340 1 54 53 CYS . 7340 1 55 54 THR . 7340 1 56 55 ARG . 7340 1 57 56 VAL . 7340 1 58 57 LEU . 7340 1 59 58 LEU . 7340 1 60 59 ILE . 7340 1 61 60 SER . 7340 1 62 61 SER . 7340 1 63 62 VAL . 7340 1 64 63 MET . 7340 1 65 64 LEU . 7340 1 66 65 VAL . 7340 1 67 66 MET . 7340 1 68 67 ILE . 7340 1 69 68 VAL . 7340 1 70 69 GLU . 7340 1 71 70 LEU . 7340 1 72 71 LEU . 7340 1 73 72 ASN . 7340 1 74 73 SER . 7340 1 75 74 ALA . 7340 1 76 75 ILE . 7340 1 77 76 GLU . 7340 1 78 77 ALA . 7340 1 79 78 VAL . 7340 1 80 79 VAL . 7340 1 81 80 ASP . 7340 1 82 81 ARG . 7340 1 83 82 ILE . 7340 1 84 83 GLY . 7340 1 85 84 SER . 7340 1 86 85 GLU . 7340 1 87 86 TYR . 7340 1 88 87 HIS . 7340 1 89 88 GLU . 7340 1 90 89 LEU . 7340 1 91 90 SER . 7340 1 92 91 GLY . 7340 1 93 92 ARG . 7340 1 94 93 ALA . 7340 1 95 94 LYS . 7340 1 96 95 ASP . 7340 1 97 96 MET . 7340 1 98 97 GLY . 7340 1 99 98 SER . 7340 1 100 99 ALA . 7340 1 101 100 ALA . 7340 1 102 101 VAL . 7340 1 103 102 LEU . 7340 1 104 103 ILE . 7340 1 105 104 ALA . 7340 1 106 105 ILE . 7340 1 107 106 ILE . 7340 1 108 107 ASP . 7340 1 109 108 ALA . 7340 1 110 109 VAL . 7340 1 111 110 ILE . 7340 1 112 111 THR . 7340 1 113 112 TRP . 7340 1 114 113 CYS . 7340 1 115 114 ILE . 7340 1 116 115 LEU . 7340 1 117 116 LEU . 7340 1 118 117 TRP . 7340 1 119 118 SER . 7340 1 120 119 HIS . 7340 1 121 120 PHE . 7340 1 122 121 GLY . 7340 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 . MET 1 1 7340 1 . ALA 2 2 7340 1 . ASN 3 3 7340 1 . ASN 4 4 7340 1 . THR 5 5 7340 1 . THR 6 6 7340 1 . GLY 7 7 7340 1 . PHE 8 8 7340 1 . THR 9 9 7340 1 . ARG 10 10 7340 1 . ILE 11 11 7340 1 . ILE 12 12 7340 1 . LYS 13 13 7340 1 . ALA 14 14 7340 1 . ALA 15 15 7340 1 . GLY 16 16 7340 1 . TYR 17 17 7340 1 . SER 18 18 7340 1 . TRP 19 19 7340 1 . LYS 20 20 7340 1 . GLY 21 21 7340 1 . LEU 22 22 7340 1 . ARG 23 23 7340 1 . ALA 24 24 7340 1 . ALA 25 25 7340 1 . TRP 26 26 7340 1 . ILE 27 27 7340 1 . ASN 28 28 7340 1 . GLU 29 29 7340 1 . ALA 30 30 7340 1 . ALA 31 31 7340 1 . PHE 32 32 7340 1 . ARG 33 33 7340 1 . GLN 34 34 7340 1 . GLU 35 35 7340 1 . GLY 36 36 7340 1 . VAL 37 37 7340 1 . ALA 38 38 7340 1 . VAL 39 39 7340 1 . LEU 40 40 7340 1 . LEU 41 41 7340 1 . ALA 42 42 7340 1 . VAL 43 43 7340 1 . VAL 44 44 7340 1 . ILE 45 45 7340 1 . ALA 46 46 7340 1 . CYS 47 47 7340 1 . TRP 48 48 7340 1 . LEU 49 49 7340 1 . ASP 50 50 7340 1 . VAL 51 51 7340 1 . ASP 52 52 7340 1 . ALA 53 53 7340 1 . CYS 54 54 7340 1 . THR 55 55 7340 1 . ARG 56 56 7340 1 . VAL 57 57 7340 1 . LEU 58 58 7340 1 . LEU 59 59 7340 1 . ILE 60 60 7340 1 . SER 61 61 7340 1 . SER 62 62 7340 1 . VAL 63 63 7340 1 . MET 64 64 7340 1 . LEU 65 65 7340 1 . VAL 66 66 7340 1 . MET 67 67 7340 1 . ILE 68 68 7340 1 . VAL 69 69 7340 1 . GLU 70 70 7340 1 . LEU 71 71 7340 1 . LEU 72 72 7340 1 . ASN 73 73 7340 1 . SER 74 74 7340 1 . ALA 75 75 7340 1 . ILE 76 76 7340 1 . GLU 77 77 7340 1 . ALA 78 78 7340 1 . VAL 79 79 7340 1 . VAL 80 80 7340 1 . ASP 81 81 7340 1 . ARG 82 82 7340 1 . ILE 83 83 7340 1 . GLY 84 84 7340 1 . SER 85 85 7340 1 . GLU 86 86 7340 1 . TYR 87 87 7340 1 . HIS 88 88 7340 1 . GLU 89 89 7340 1 . LEU 90 90 7340 1 . SER 91 91 7340 1 . GLY 92 92 7340 1 . ARG 93 93 7340 1 . ALA 94 94 7340 1 . LYS 95 95 7340 1 . ASP 96 96 7340 1 . MET 97 97 7340 1 . GLY 98 98 7340 1 . SER 99 99 7340 1 . ALA 100 100 7340 1 . ALA 101 101 7340 1 . VAL 102 102 7340 1 . LEU 103 103 7340 1 . ILE 104 104 7340 1 . ALA 105 105 7340 1 . ILE 106 106 7340 1 . ILE 107 107 7340 1 . ASP 108 108 7340 1 . ALA 109 109 7340 1 . VAL 110 110 7340 1 . ILE 111 111 7340 1 . THR 112 112 7340 1 . TRP 113 113 7340 1 . CYS 114 114 7340 1 . ILE 115 115 7340 1 . LEU 116 116 7340 1 . LEU 117 117 7340 1 . TRP 118 118 7340 1 . SER 119 119 7340 1 . HIS 120 120 7340 1 . PHE 121 121 7340 1 . GLY 122 122 7340 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 7340 _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 $DAGK . 562 organism . 'Escherichia coli' . . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 7340 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 7340 _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 $DAGK . 'recombinant technology' 'Escherichia coli' . . . . . . . . . . . . . . . . . . . . . pSD005 . . . 'synthetic gene' . . 7340 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7340 _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 DAGK '[U-13C; U-15N; U-2H]' . . 1 $DAGK . . 3 . . mM . . . . 7340 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 7340 _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 6.5 . pH 7340 1 temperature 318 . K 7340 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 7340 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' . . 7340 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 7340 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 7340 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'B Johnson, One Moon Scientific' . . 7340 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 7340 2 stop_ 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 7340 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 7340 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 7340 _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 Avance . 800 . . . 7340 1 2 spectrometer_1 Bruker Avance . 600 . . . 7340 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 7340 _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 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 7340 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 7340 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 7340 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 7340 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 7340 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 7340 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 7340 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 7340 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 7340 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7340 _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_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 2 '3D HNCO' 1 $sample_1 . 7340 1 3 '3D HNCA' 1 $sample_1 . 7340 1 4 '3D HNCACB' 1 $sample_1 . 7340 1 5 '3D HN(CO)CA' 1 $sample_1 . 7340 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 ALA H H 1 8.013 . . . . . . . 1 ALA H . 7340 1 2 . 1 1 2 2 ALA C C 13 177.57 . . . . . . . 1 ALA C . 7340 1 3 . 1 1 2 2 ALA CA C 13 52.468 . . . . . . . 1 ALA CA . 7340 1 4 . 1 1 2 2 ALA CB C 13 18.557 . . . . . . . 1 ALA CB . 7340 1 5 . 1 1 2 2 ALA N N 15 123.663 . . . . . . . 1 ALA N . 7340 1 6 . 1 1 3 3 ASN H H 1 8.081 . . . . . . . 2 ASN H . 7340 1 7 . 1 1 3 3 ASN CA C 13 53.282 . . . . . . . 2 ASN CA . 7340 1 8 . 1 1 3 3 ASN CB C 13 38.431 . . . . . . . 2 ASN CB . 7340 1 9 . 1 1 3 3 ASN N N 15 117.438 . . . . . . . 2 ASN N . 7340 1 10 . 1 1 4 4 ASN C C 13 176.12 . . . . . . . 3 ASN C . 7340 1 11 . 1 1 4 4 ASN CA C 13 53.43 . . . . . . . 3 ASN CA . 7340 1 12 . 1 1 4 4 ASN CB C 13 38.713 . . . . . . . 3 ASN CB . 7340 1 13 . 1 1 5 5 THR H H 1 8.266 . . . . . . . 4 THR H . 7340 1 14 . 1 1 5 5 THR C C 13 175.36 . . . . . . . 4 THR C . 7340 1 15 . 1 1 5 5 THR CA C 13 62.832 . . . . . . . 4 THR CA . 7340 1 16 . 1 1 5 5 THR CB C 13 69.299 . . . . . . . 4 THR CB . 7340 1 17 . 1 1 5 5 THR N N 15 114.458 . . . . . . . 4 THR N . 7340 1 18 . 1 1 6 6 THR H H 1 8.078 . . . . . . . 5 THR H . 7340 1 19 . 1 1 6 6 THR C C 13 175.626 . . . . . . . 5 THR C . 7340 1 20 . 1 1 6 6 THR CA C 13 62.136 . . . . . . . 5 THR CA . 7340 1 21 . 1 1 6 6 THR CB C 13 69.299 . . . . . . . 5 THR CB . 7340 1 22 . 1 1 6 6 THR N N 15 115.986 . . . . . . . 5 THR N . 7340 1 23 . 1 1 7 7 GLY H H 1 8.567 . . . . . . . 6 GLY H . 7340 1 24 . 1 1 7 7 GLY C C 13 175.126 . . . . . . . 6 GLY C . 7340 1 25 . 1 1 7 7 GLY CA C 13 46.228 . . . . . . . 6 GLY CA . 7340 1 26 . 1 1 7 7 GLY N N 15 110.703 . . . . . . . 6 GLY N . 7340 1 27 . 1 1 8 8 PHE H H 1 8.558 . . . . . . . 7 PHE H . 7340 1 28 . 1 1 8 8 PHE C C 13 177.375 . . . . . . . 7 PHE C . 7340 1 29 . 1 1 8 8 PHE CA C 13 60.496 . . . . . . . 7 PHE CA . 7340 1 30 . 1 1 8 8 PHE CB C 13 38.867 . . . . . . . 7 PHE CB . 7340 1 31 . 1 1 8 8 PHE N N 15 121.071 . . . . . . . 7 PHE N . 7340 1 32 . 1 1 9 9 THR H H 1 8.113 . . . . . . . 8 THR H . 7340 1 33 . 1 1 9 9 THR C C 13 176.31 . . . . . . . 8 THR C . 7340 1 34 . 1 1 9 9 THR CA C 13 66.04 . . . . . . . 8 THR CA . 7340 1 35 . 1 1 9 9 THR CB C 13 67.977 . . . . . . . 8 THR CB . 7340 1 36 . 1 1 9 9 THR N N 15 113.603 . . . . . . . 8 THR N . 7340 1 37 . 1 1 10 10 ARG H H 1 7.725 . . . . . . . 9 ARG H . 7340 1 38 . 1 1 10 10 ARG C C 13 178.745 . . . . . . . 9 ARG C . 7340 1 39 . 1 1 10 10 ARG CA C 13 58.976 . . . . . . . 9 ARG CA . 7340 1 40 . 1 1 10 10 ARG CB C 13 29.315 . . . . . . . 9 ARG CB . 7340 1 41 . 1 1 10 10 ARG N N 15 121.093 . . . . . . . 9 ARG N . 7340 1 42 . 1 1 11 11 ILE H H 1 7.517 . . . . . . . 10 ILE H . 7340 1 43 . 1 1 11 11 ILE C C 13 177.123 . . . . . . . 10 ILE C . 7340 1 44 . 1 1 11 11 ILE CA C 13 63.897 . . . . . . . 10 ILE CA . 7340 1 45 . 1 1 11 11 ILE CB C 13 36.831 . . . . . . . 10 ILE CB . 7340 1 46 . 1 1 11 11 ILE N N 15 119.314 . . . . . . . 10 ILE N . 7340 1 47 . 1 1 12 12 ILE H H 1 7.517 . . . . . . . 11 ILE H . 7340 1 48 . 1 1 12 12 ILE C C 13 178.231 . . . . . . . 11 ILE C . 7340 1 49 . 1 1 12 12 ILE CA C 13 63.897 . . . . . . . 11 ILE CA . 7340 1 50 . 1 1 12 12 ILE CB C 13 36.831 . . . . . . . 11 ILE CB . 7340 1 51 . 1 1 12 12 ILE N N 15 119.314 . . . . . . . 11 ILE N . 7340 1 52 . 1 1 13 13 LYS H H 1 7.871 . . . . . . . 12 LYS H . 7340 1 53 . 1 1 13 13 LYS C C 13 179.305 . . . . . . . 12 LYS C . 7340 1 54 . 1 1 13 13 LYS CA C 13 58.743 . . . . . . . 12 LYS CA . 7340 1 55 . 1 1 13 13 LYS CB C 13 31.597 . . . . . . . 12 LYS CB . 7340 1 56 . 1 1 13 13 LYS N N 15 119.919 . . . . . . . 12 LYS N . 7340 1 57 . 1 1 14 14 ALA H H 1 7.759 . . . . . . . 13 ALA H . 7340 1 58 . 1 1 14 14 ALA C C 13 179.07 . . . . . . . 13 ALA C . 7340 1 59 . 1 1 14 14 ALA CA C 13 54.056 . . . . . . . 13 ALA CA . 7340 1 60 . 1 1 14 14 ALA CB C 13 17.914 . . . . . . . 13 ALA CB . 7340 1 61 . 1 1 14 14 ALA N N 15 122.274 . . . . . . . 13 ALA N . 7340 1 62 . 1 1 15 15 ALA H H 1 7.854 . . . . . . . 14 ALA H . 7340 1 63 . 1 1 15 15 ALA C C 13 178.152 . . . . . . . 14 ALA C . 7340 1 64 . 1 1 15 15 ALA CA C 13 53.399 . . . . . . . 14 ALA CA . 7340 1 65 . 1 1 15 15 ALA CB C 13 18.011 . . . . . . . 14 ALA CB . 7340 1 66 . 1 1 15 15 ALA N N 15 119.688 . . . . . . . 14 ALA N . 7340 1 67 . 1 1 16 16 GLY H H 1 7.829 . . . . . . . 15 GLY H . 7340 1 68 . 1 1 16 16 GLY C C 13 175.017 . . . . . . . 15 GLY C . 7340 1 69 . 1 1 16 16 GLY CA C 13 45.967 . . . . . . . 15 GLY CA . 7340 1 70 . 1 1 16 16 GLY N N 15 104.301 . . . . . . . 15 GLY N . 7340 1 71 . 1 1 17 17 TYR H H 1 7.616 . . . . . . . 16 TYR H . 7340 1 72 . 1 1 17 17 TYR C C 13 176.054 . . . . . . . 16 TYR C . 7340 1 73 . 1 1 17 17 TYR CA C 13 58.677 . . . . . . . 16 TYR CA . 7340 1 74 . 1 1 17 17 TYR CB C 13 38.533 . . . . . . . 16 TYR CB . 7340 1 75 . 1 1 17 17 TYR N N 15 120.008 . . . . . . . 16 TYR N . 7340 1 76 . 1 1 18 18 SER H H 1 7.995 . . . . . . . 17 SER H . 7340 1 77 . 1 1 18 18 SER C C 13 174.889 . . . . . . . 17 SER C . 7340 1 78 . 1 1 18 18 SER CA C 13 58.615 . . . . . . . 17 SER CA . 7340 1 79 . 1 1 18 18 SER CB C 13 64.686 . . . . . . . 17 SER CB . 7340 1 80 . 1 1 18 18 SER N N 15 115.025 . . . . . . . 17 SER N . 7340 1 81 . 1 1 19 19 TRP H H 1 8.258 . . . . . . . 18 TRP H . 7340 1 82 . 1 1 19 19 TRP C C 13 177.191 . . . . . . . 18 TRP C . 7340 1 83 . 1 1 19 19 TRP CA C 13 58.668 . . . . . . . 18 TRP CA . 7340 1 84 . 1 1 19 19 TRP CB C 13 29.472 . . . . . . . 18 TRP CB . 7340 1 85 . 1 1 19 19 TRP N N 15 123.253 . . . . . . . 18 TRP N . 7340 1 86 . 1 1 20 20 LYS H H 1 7.994 . . . . . . . 19 LYS H . 7340 1 87 . 1 1 20 20 LYS C C 13 178.781 . . . . . . . 19 LYS C . 7340 1 88 . 1 1 20 20 LYS CA C 13 58.723 . . . . . . . 19 LYS CA . 7340 1 89 . 1 1 20 20 LYS CB C 13 31.522 . . . . . . . 19 LYS CB . 7340 1 90 . 1 1 20 20 LYS N N 15 119.601 . . . . . . . 19 LYS N . 7340 1 91 . 1 1 21 21 GLY H H 1 7.846 . . . . . . . 20 GLY H . 7340 1 92 . 1 1 21 21 GLY C C 13 175.095 . . . . . . . 20 GLY C . 7340 1 93 . 1 1 21 21 GLY CA C 13 45.894 . . . . . . . 20 GLY CA . 7340 1 94 . 1 1 21 21 GLY N N 15 107.73 . . . . . . . 20 GLY N . 7340 1 95 . 1 1 22 22 LEU H H 1 7.705 . . . . . . . 21 LEU H . 7340 1 96 . 1 1 22 22 LEU C C 13 177.495 . . . . . . . 21 LEU C . 7340 1 97 . 1 1 22 22 LEU CA C 13 56.664 . . . . . . . 21 LEU CA . 7340 1 98 . 1 1 22 22 LEU CB C 13 41.278 . . . . . . . 21 LEU CB . 7340 1 99 . 1 1 22 22 LEU N N 15 122.16 . . . . . . . 21 LEU N . 7340 1 100 . 1 1 23 23 ARG H H 1 7.73 . . . . . . . 22 ARG H . 7340 1 101 . 1 1 23 23 ARG C C 13 177.127 . . . . . . . 22 ARG C . 7340 1 102 . 1 1 23 23 ARG CA C 13 57.673 . . . . . . . 22 ARG CA . 7340 1 103 . 1 1 23 23 ARG CB C 13 29.4 . . . . . . . 22 ARG CB . 7340 1 104 . 1 1 23 23 ARG N N 15 118.885 . . . . . . . 22 ARG N . 7340 1 105 . 1 1 24 24 ALA H H 1 7.725 . . . . . . . 23 ALA H . 7340 1 106 . 1 1 24 24 ALA C C 13 178.848 . . . . . . . 23 ALA C . 7340 1 107 . 1 1 24 24 ALA CA C 13 53.617 . . . . . . . 23 ALA CA . 7340 1 108 . 1 1 24 24 ALA CB C 13 17.9 . . . . . . . 23 ALA CB . 7340 1 109 . 1 1 24 24 ALA N N 15 121.349 . . . . . . . 23 ALA N . 7340 1 110 . 1 1 25 25 ALA H H 1 7.841 . . . . . . . 24 ALA H . 7340 1 111 . 1 1 25 25 ALA C C 13 178.519 . . . . . . . 24 ALA C . 7340 1 112 . 1 1 25 25 ALA CA C 13 54.063 . . . . . . . 24 ALA CA . 7340 1 113 . 1 1 25 25 ALA CB C 13 18.11 . . . . . . . 24 ALA CB . 7340 1 114 . 1 1 25 25 ALA N N 15 120.485 . . . . . . . 24 ALA N . 7340 1 115 . 1 1 26 26 TRP H H 1 7.717 . . . . . . . 25 TRP H . 7340 1 116 . 1 1 26 26 TRP C C 13 176.968 . . . . . . . 25 TRP C . 7340 1 117 . 1 1 26 26 TRP CA C 13 58.738 . . . . . . . 25 TRP CA . 7340 1 118 . 1 1 26 26 TRP CB C 13 29.18 . . . . . . . 25 TRP CB . 7340 1 119 . 1 1 26 26 TRP N N 15 117.038 . . . . . . . 25 TRP N . 7340 1 120 . 1 1 27 27 ILE H H 1 7.408 . . . . . . . 26 ILE H . 7340 1 121 . 1 1 27 27 ILE C C 13 176.342 . . . . . . . 26 ILE C . 7340 1 122 . 1 1 27 27 ILE CA C 13 62.352 . . . . . . . 26 ILE CA . 7340 1 123 . 1 1 27 27 ILE CB C 13 37.319 . . . . . . . 26 ILE CB . 7340 1 124 . 1 1 27 27 ILE N N 15 117.032 . . . . . . . 26 ILE N . 7340 1 125 . 1 1 28 28 ASN H H 1 7.69 . . . . . . . 27 ASN H . 7340 1 126 . 1 1 28 28 ASN C C 13 175.911 . . . . . . . 27 ASN C . 7340 1 127 . 1 1 28 28 ASN CA C 13 54.162 . . . . . . . 27 ASN CA . 7340 1 128 . 1 1 28 28 ASN CB C 13 39.225 . . . . . . . 27 ASN CB . 7340 1 129 . 1 1 28 28 ASN N N 15 117.825 . . . . . . . 27 ASN N . 7340 1 130 . 1 1 29 29 GLU C C 13 178.837 . . . . . . . 28 GLU C . 7340 1 131 . 1 1 29 29 GLU CA C 13 56.527 . . . . . . . 28 GLU CA . 7340 1 132 . 1 1 29 29 GLU CB C 13 30.662 . . . . . . . 28 GLU CB . 7340 1 133 . 1 1 30 30 ALA H H 1 8.212 . . . . . . . 29 ALA H . 7340 1 134 . 1 1 30 30 ALA C C 13 178.154 . . . . . . . 29 ALA C . 7340 1 135 . 1 1 30 30 ALA CA C 13 53.827 . . . . . . . 29 ALA CA . 7340 1 136 . 1 1 30 30 ALA CB C 13 18.134 . . . . . . . 29 ALA CB . 7340 1 137 . 1 1 30 30 ALA N N 15 119.876 . . . . . . . 29 ALA N . 7340 1 138 . 1 1 31 31 ALA H H 1 8.212 . . . . . . . 30 ALA H . 7340 1 139 . 1 1 31 31 ALA C C 13 178.154 . . . . . . . 30 ALA C . 7340 1 140 . 1 1 31 31 ALA CA C 13 53.827 . . . . . . . 30 ALA CA . 7340 1 141 . 1 1 31 31 ALA CB C 13 18.134 . . . . . . . 30 ALA CB . 7340 1 142 . 1 1 31 31 ALA N N 15 119.876 . . . . . . . 30 ALA N . 7340 1 143 . 1 1 32 32 PHE H H 1 7.385 . . . . . . . 31 PHE H . 7340 1 144 . 1 1 32 32 PHE C C 13 176.297 . . . . . . . 31 PHE C . 7340 1 145 . 1 1 32 32 PHE CA C 13 58.583 . . . . . . . 31 PHE CA . 7340 1 146 . 1 1 32 32 PHE CB C 13 38.503 . . . . . . . 31 PHE CB . 7340 1 147 . 1 1 32 32 PHE N N 15 115 . . . . . . . 31 PHE N . 7340 1 148 . 1 1 33 33 ARG H H 1 7.565 . . . . . . . 32 ARG H . 7340 1 149 . 1 1 33 33 ARG CA C 13 57.669 . . . . . . . 32 ARG CA . 7340 1 150 . 1 1 33 33 ARG CB C 13 29.898 . . . . . . . 32 ARG CB . 7340 1 151 . 1 1 33 33 ARG N N 15 118.86 . . . . . . . 32 ARG N . 7340 1 152 . 1 1 34 34 GLN C C 13 177.983 . . . . . . . 33 GLN C . 7340 1 153 . 1 1 34 34 GLN CA C 13 60.03 . . . . . . . 33 GLN CA . 7340 1 154 . 1 1 35 35 GLU H H 1 8.808 . . . . . . . 34 GLU H . 7340 1 155 . 1 1 35 35 GLU C C 13 177.83 . . . . . . . 34 GLU C . 7340 1 156 . 1 1 35 35 GLU CA C 13 59.381 . . . . . . . 34 GLU CA . 7340 1 157 . 1 1 35 35 GLU CB C 13 28.238 . . . . . . . 34 GLU CB . 7340 1 158 . 1 1 35 35 GLU N N 15 120.689 . . . . . . . 34 GLU N . 7340 1 159 . 1 1 36 36 GLY H H 1 8.480 . . . . . . . 35 GLY H . 7340 1 160 . 1 1 36 36 GLY C C 13 175.098 . . . . . . . 35 GLY C . 7340 1 161 . 1 1 36 36 GLY CA C 13 46.769 . . . . . . . 35 GLY CA . 7340 1 162 . 1 1 36 36 GLY N N 15 108.2 . . . . . . . 35 GLY N . 7340 1 163 . 1 1 37 37 VAL H H 1 7.721 . . . . . . . 36 VAL H . 7340 1 164 . 1 1 37 37 VAL C C 13 177.037 . . . . . . . 36 VAL C . 7340 1 165 . 1 1 37 37 VAL CA C 13 66.387 . . . . . . . 36 VAL CA . 7340 1 166 . 1 1 37 37 VAL CB C 13 30.591 . . . . . . . 36 VAL CB . 7340 1 167 . 1 1 37 37 VAL N N 15 120.542 . . . . . . . 36 VAL N . 7340 1 168 . 1 1 38 38 ALA H H 1 7.921 . . . . . . . 37 ALA H . 7340 1 169 . 1 1 38 38 ALA C C 13 178.782 . . . . . . . 37 ALA C . 7340 1 170 . 1 1 38 38 ALA CA C 13 55.469 . . . . . . . 37 ALA CA . 7340 1 171 . 1 1 38 38 ALA CB C 13 17.745 . . . . . . . 37 ALA CB . 7340 1 172 . 1 1 38 38 ALA N N 15 121.501 . . . . . . . 37 ALA N . 7340 1 173 . 1 1 39 39 VAL H H 1 7.721 . . . . . . . 38 VAL H . 7340 1 174 . 1 1 39 39 VAL C C 13 177.239 . . . . . . . 38 VAL C . 7340 1 175 . 1 1 39 39 VAL CA C 13 66.345 . . . . . . . 38 VAL CA . 7340 1 176 . 1 1 39 39 VAL CB C 13 30.72 . . . . . . . 38 VAL CB . 7340 1 177 . 1 1 39 39 VAL N N 15 115.813 . . . . . . . 38 VAL N . 7340 1 178 . 1 1 40 40 LEU H H 1 7.734 . . . . . . . 39 LEU H . 7340 1 179 . 1 1 40 40 LEU C C 13 178.644 . . . . . . . 39 LEU C . 7340 1 180 . 1 1 40 40 LEU CA C 13 58.044 . . . . . . . 39 LEU CA . 7340 1 181 . 1 1 40 40 LEU CB C 13 40.862 . . . . . . . 39 LEU CB . 7340 1 182 . 1 1 40 40 LEU N N 15 119.266 . . . . . . . 39 LEU N . 7340 1 183 . 1 1 41 41 LEU H H 1 8.389 . . . . . . . 40 LEU H . 7340 1 184 . 1 1 41 41 LEU C C 13 178.256 . . . . . . . 40 LEU C . 7340 1 185 . 1 1 41 41 LEU CA C 13 57.798 . . . . . . . 40 LEU CA . 7340 1 186 . 1 1 41 41 LEU CB C 13 40.686 . . . . . . . 40 LEU CB . 7340 1 187 . 1 1 41 41 LEU N N 15 118.047 . . . . . . . 40 LEU N . 7340 1 188 . 1 1 42 42 ALA H H 1 8.083 . . . . . . . 41 ALA H . 7340 1 189 . 1 1 42 42 ALA C C 13 179.39 . . . . . . . 41 ALA C . 7340 1 190 . 1 1 42 42 ALA CA C 13 55.476 . . . . . . . 41 ALA CA . 7340 1 191 . 1 1 42 42 ALA CB C 13 18.223 . . . . . . . 41 ALA CB . 7340 1 192 . 1 1 42 42 ALA N N 15 120.733 . . . . . . . 41 ALA N . 7340 1 193 . 1 1 43 43 VAL H H 1 8.08 . . . . . . . 42 VAL H . 7340 1 194 . 1 1 43 43 VAL C C 13 178.353 . . . . . . . 42 VAL C . 7340 1 195 . 1 1 43 43 VAL CA C 13 66.981 . . . . . . . 42 VAL CA . 7340 1 196 . 1 1 43 43 VAL CB C 13 30.805 . . . . . . . 42 VAL CB . 7340 1 197 . 1 1 43 43 VAL N N 15 116.871 . . . . . . . 42 VAL N . 7340 1 198 . 1 1 44 44 VAL H H 1 8.08 . . . . . . . 43 VAL H . 7340 1 199 . 1 1 44 44 VAL C C 13 178.353 . . . . . . . 43 VAL C . 7340 1 200 . 1 1 44 44 VAL CA C 13 66.981 . . . . . . . 43 VAL CA . 7340 1 201 . 1 1 44 44 VAL CB C 13 30.805 . . . . . . . 43 VAL CB . 7340 1 202 . 1 1 44 44 VAL N N 15 116.871 . . . . . . . 43 VAL N . 7340 1 203 . 1 1 45 45 ILE H H 1 8.579 . . . . . . . 44 ILE H . 7340 1 204 . 1 1 45 45 ILE C C 13 179.199 . . . . . . . 44 ILE C . 7340 1 205 . 1 1 45 45 ILE CA C 13 65.794 . . . . . . . 44 ILE CA . 7340 1 206 . 1 1 45 45 ILE CB C 13 37.15 . . . . . . . 44 ILE CB . 7340 1 207 . 1 1 45 45 ILE N N 15 119.266 . . . . . . . 44 ILE N . 7340 1 208 . 1 1 46 46 ALA H H 1 8.537 . . . . . . . 45 ALA H . 7340 1 209 . 1 1 46 46 ALA C C 13 179.434 . . . . . . . 45 ALA C . 7340 1 210 . 1 1 46 46 ALA CA C 13 54.938 . . . . . . . 45 ALA CA . 7340 1 211 . 1 1 46 46 ALA CB C 13 18.779 . . . . . . . 45 ALA CB . 7340 1 212 . 1 1 46 46 ALA N N 15 120.079 . . . . . . . 45 ALA N . 7340 1 213 . 1 1 47 47 CYS H H 1 7.795 . . . . . . . 46 CYS H . 7340 1 214 . 1 1 47 47 CYS C C 13 173.643 . . . . . . . 46 CYS C . 7340 1 215 . 1 1 47 47 CYS CA C 13 63.137 . . . . . . . 46 CYS CA . 7340 1 216 . 1 1 47 47 CYS CB C 13 27.907 . . . . . . . 46 CYS CB . 7340 1 217 . 1 1 47 47 CYS N N 15 113.375 . . . . . . . 46 CYS N . 7340 1 218 . 1 1 48 48 TRP H H 1 8.092 . . . . . . . 47 TRP H . 7340 1 219 . 1 1 48 48 TRP C C 13 177.171 . . . . . . . 47 TRP C . 7340 1 220 . 1 1 48 48 TRP CA C 13 58.876 . . . . . . . 47 TRP CA . 7340 1 221 . 1 1 48 48 TRP CB C 13 30.949 . . . . . . . 47 TRP CB . 7340 1 222 . 1 1 48 48 TRP N N 15 121.704 . . . . . . . 47 TRP N . 7340 1 223 . 1 1 49 49 LEU H H 1 7.5 . . . . . . . 48 LEU H . 7340 1 224 . 1 1 49 49 LEU C C 13 176.609 . . . . . . . 48 LEU C . 7340 1 225 . 1 1 49 49 LEU CA C 13 54.863 . . . . . . . 48 LEU CA . 7340 1 226 . 1 1 49 49 LEU CB C 13 43.615 . . . . . . . 48 LEU CB . 7340 1 227 . 1 1 49 49 LEU N N 15 116.016 . . . . . . . 48 LEU N . 7340 1 228 . 1 1 50 50 ASP H H 1 8.829 . . . . . . . 49 ASP H . 7340 1 229 . 1 1 50 50 ASP C C 13 175.218 . . . . . . . 49 ASP C . 7340 1 230 . 1 1 50 50 ASP CA C 13 52.813 . . . . . . . 49 ASP CA . 7340 1 231 . 1 1 50 50 ASP CB C 13 38.933 . . . . . . . 49 ASP CB . 7340 1 232 . 1 1 50 50 ASP N N 15 122.966 . . . . . . . 49 ASP N . 7340 1 233 . 1 1 51 51 VAL H H 1 6.747 . . . . . . . 50 VAL H . 7340 1 234 . 1 1 51 51 VAL C C 13 174.907 . . . . . . . 50 VAL C . 7340 1 235 . 1 1 51 51 VAL CA C 13 57.962 . . . . . . . 50 VAL CA . 7340 1 236 . 1 1 51 51 VAL CB C 13 34.555 . . . . . . . 50 VAL CB . 7340 1 237 . 1 1 51 51 VAL N N 15 112.817 . . . . . . . 50 VAL N . 7340 1 238 . 1 1 52 52 ASP H H 1 7.813 . . . . . . . 51 ASP H . 7340 1 239 . 1 1 52 52 ASP C C 13 175.48 . . . . . . . 51 ASP C . 7340 1 240 . 1 1 52 52 ASP CA C 13 52.936 . . . . . . . 51 ASP CA . 7340 1 241 . 1 1 52 52 ASP CB C 13 41.255 . . . . . . . 51 ASP CB . 7340 1 242 . 1 1 52 52 ASP N N 15 118.491 . . . . . . . 51 ASP N . 7340 1 243 . 1 1 53 53 ALA H H 1 8.29 . . . . . . . 52 ALA H . 7340 1 244 . 1 1 53 53 ALA C C 13 179.332 . . . . . . . 52 ALA C . 7340 1 245 . 1 1 53 53 ALA CA C 13 55.879 . . . . . . . 52 ALA CA . 7340 1 246 . 1 1 53 53 ALA CB C 13 18.708 . . . . . . . 52 ALA CB . 7340 1 247 . 1 1 53 53 ALA N N 15 121.889 . . . . . . . 52 ALA N . 7340 1 248 . 1 1 54 54 CYS H H 1 8.07 . . . . . . . 53 CYS H . 7340 1 249 . 1 1 54 54 CYS C C 13 178.151 . . . . . . . 53 CYS C . 7340 1 250 . 1 1 54 54 CYS CA C 13 63.541 . . . . . . . 53 CYS CA . 7340 1 251 . 1 1 54 54 CYS CB C 13 27.186 . . . . . . . 53 CYS CB . 7340 1 252 . 1 1 54 54 CYS N N 15 115.293 . . . . . . . 53 CYS N . 7340 1 253 . 1 1 55 55 THR H H 1 7.574 . . . . . . . 54 THR H . 7340 1 254 . 1 1 55 55 THR CA C 13 63.91 . . . . . . . 54 THR CA . 7340 1 255 . 1 1 55 55 THR N N 15 119.063 . . . . . . . 54 THR N . 7340 1 256 . 1 1 71 71 LEU C C 13 178.557 . . . . . . . 70 LEU C . 7340 1 257 . 1 1 72 72 LEU H H 1 8.256 . . . . . . . 71 LEU H . 7340 1 258 . 1 1 72 72 LEU C C 13 179.101 . . . . . . . 71 LEU C . 7340 1 259 . 1 1 72 72 LEU CA C 13 57.858 . . . . . . . 71 LEU CA . 7340 1 260 . 1 1 72 72 LEU N N 15 119.063 . . . . . . . 71 LEU N . 7340 1 261 . 1 1 73 73 ASN H H 1 8.88 . . . . . . . 72 ASN H . 7340 1 262 . 1 1 73 73 ASN C C 13 177.397 . . . . . . . 72 ASN C . 7340 1 263 . 1 1 73 73 ASN CA C 13 57.082 . . . . . . . 72 ASN CA . 7340 1 264 . 1 1 73 73 ASN CB C 13 38.949 . . . . . . . 72 ASN CB . 7340 1 265 . 1 1 73 73 ASN N N 15 117.641 . . . . . . . 72 ASN N . 7340 1 266 . 1 1 74 74 SER H H 1 8.521 . . . . . . . 73 SER H . 7340 1 267 . 1 1 74 74 SER C C 13 177.351 . . . . . . . 73 SER C . 7340 1 268 . 1 1 74 74 SER CA C 13 62.49 . . . . . . . 73 SER CA . 7340 1 269 . 1 1 74 74 SER CB C 13 63.366 . . . . . . . 73 SER CB . 7340 1 270 . 1 1 74 74 SER N N 15 116.422 . . . . . . . 73 SER N . 7340 1 271 . 1 1 75 75 ALA H H 1 8.104 . . . . . . . 74 ALA H . 7340 1 272 . 1 1 75 75 ALA CA C 13 55.492 . . . . . . . 74 ALA CA . 7340 1 273 . 1 1 75 75 ALA CB C 13 17.897 . . . . . . . 74 ALA CB . 7340 1 274 . 1 1 75 75 ALA N N 15 126.512 . . . . . . . 74 ALA N . 7340 1 275 . 1 1 76 76 ILE C C 13 178.077 . . . . . . . 75 ILE C . 7340 1 276 . 1 1 76 76 ILE CA C 13 65.056 . . . . . . . 75 ILE CA . 7340 1 277 . 1 1 76 76 ILE CB C 13 36.634 . . . . . . . 75 ILE CB . 7340 1 278 . 1 1 77 77 GLU H H 1 8.654 . . . . . . . 76 GLU H . 7340 1 279 . 1 1 77 77 GLU C C 13 177.628 . . . . . . . 76 GLU C . 7340 1 280 . 1 1 77 77 GLU CA C 13 60.031 . . . . . . . 76 GLU CA . 7340 1 281 . 1 1 77 77 GLU CB C 13 28.98 . . . . . . . 76 GLU CB . 7340 1 282 . 1 1 77 77 GLU N N 15 120.204 . . . . . . . 76 GLU N . 7340 1 283 . 1 1 78 78 ALA H H 1 7.659 . . . . . . . 77 ALA H . 7340 1 284 . 1 1 78 78 ALA C C 13 179.809 . . . . . . . 77 ALA C . 7340 1 285 . 1 1 78 78 ALA CA C 13 54.751 . . . . . . . 77 ALA CA . 7340 1 286 . 1 1 78 78 ALA CB C 13 16.896 . . . . . . . 77 ALA CB . 7340 1 287 . 1 1 78 78 ALA N N 15 119.764 . . . . . . . 77 ALA N . 7340 1 288 . 1 1 79 79 VAL H H 1 7.67 . . . . . . . 78 VAL H . 7340 1 289 . 1 1 79 79 VAL C C 13 177.777 . . . . . . . 78 VAL C . 7340 1 290 . 1 1 79 79 VAL CA C 13 66.122 . . . . . . . 78 VAL CA . 7340 1 291 . 1 1 79 79 VAL CB C 13 30.613 . . . . . . . 78 VAL CB . 7340 1 292 . 1 1 79 79 VAL N N 15 116.942 . . . . . . . 78 VAL N . 7340 1 293 . 1 1 80 80 VAL H H 1 8.197 . . . . . . . 79 VAL H . 7340 1 294 . 1 1 80 80 VAL C C 13 178.954 . . . . . . . 79 VAL C . 7340 1 295 . 1 1 80 80 VAL CA C 13 66.538 . . . . . . . 79 VAL CA . 7340 1 296 . 1 1 80 80 VAL CB C 13 30.553 . . . . . . . 79 VAL CB . 7340 1 297 . 1 1 80 80 VAL N N 15 119.266 . . . . . . . 79 VAL N . 7340 1 298 . 1 1 81 81 ASP H H 1 8.377 . . . . . . . 80 ASP H . 7340 1 299 . 1 1 81 81 ASP CA C 13 56.631 . . . . . . . 80 ASP CA . 7340 1 300 . 1 1 81 81 ASP CB C 13 39.608 . . . . . . . 80 ASP CB . 7340 1 301 . 1 1 81 81 ASP N N 15 120.854 . . . . . . . 80 ASP N . 7340 1 302 . 1 1 83 83 ILE C C 13 177.286 . . . . . . . 82 ILE C . 7340 1 303 . 1 1 83 83 ILE CA C 13 63.494 . . . . . . . 82 ILE CA . 7340 1 304 . 1 1 84 84 GLY H H 1 7.536 . . . . . . . 83 GLY H . 7340 1 305 . 1 1 84 84 GLY C C 13 174.255 . . . . . . . 83 GLY C . 7340 1 306 . 1 1 84 84 GLY CA C 13 45.57 . . . . . . . 83 GLY CA . 7340 1 307 . 1 1 84 84 GLY N N 15 107.686 . . . . . . . 83 GLY N . 7340 1 308 . 1 1 85 85 SER H H 1 8.21 . . . . . . . 84 SER H . 7340 1 309 . 1 1 85 85 SER C C 13 175.48 . . . . . . . 84 SER C . 7340 1 310 . 1 1 85 85 SER CA C 13 59.194 . . . . . . . 84 SER CA . 7340 1 311 . 1 1 85 85 SER CB C 13 63.818 . . . . . . . 84 SER CB . 7340 1 312 . 1 1 85 85 SER N N 15 115.813 . . . . . . . 84 SER N . 7340 1 313 . 1 1 86 86 GLU H H 1 8.346 . . . . . . . 85 GLU H . 7340 1 314 . 1 1 86 86 GLU C C 13 176.549 . . . . . . . 85 GLU C . 7340 1 315 . 1 1 86 86 GLU CA C 13 56.688 . . . . . . . 85 GLU CA . 7340 1 316 . 1 1 86 86 GLU CB C 13 29.185 . . . . . . . 85 GLU CB . 7340 1 317 . 1 1 86 86 GLU N N 15 122.455 . . . . . . . 85 GLU N . 7340 1 318 . 1 1 87 87 TYR H H 1 8.18 . . . . . . . 86 TYR H . 7340 1 319 . 1 1 87 87 TYR N N 15 121.908 . . . . . . . 86 TYR N . 7340 1 320 . 1 1 87 87 TYR CA C 13 58.525 . . . . . . . 86 TYR CA . 7340 1 321 . 1 1 92 92 GLY H H 1 7.887 . . . . . . . 91 GLY H . 7340 1 322 . 1 1 92 92 GLY C C 13 175.517 . . . . . . . 91 GLY C . 7340 1 323 . 1 1 92 92 GLY CA C 13 46.821 . . . . . . . 91 GLY CA . 7340 1 324 . 1 1 92 92 GLY N N 15 108.702 . . . . . . . 91 GLY N . 7340 1 325 . 1 1 93 93 ARG H H 1 7.785 . . . . . . . 92 ARG H . 7340 1 326 . 1 1 93 93 ARG C C 13 178.2 . . . . . . . 92 ARG C . 7340 1 327 . 1 1 93 93 ARG CA C 13 58.921 . . . . . . . 92 ARG CA . 7340 1 328 . 1 1 93 93 ARG CB C 13 29.512 . . . . . . . 92 ARG CB . 7340 1 329 . 1 1 93 93 ARG N N 15 121.551 . . . . . . . 92 ARG N . 7340 1 330 . 1 1 94 94 ALA H H 1 7.857 . . . . . . . 93 ALA H . 7340 1 331 . 1 1 94 94 ALA C C 13 179.67 . . . . . . . 93 ALA C . 7340 1 332 . 1 1 94 94 ALA CA C 13 55.687 . . . . . . . 93 ALA CA . 7340 1 333 . 1 1 94 94 ALA CB C 13 18.222 . . . . . . . 93 ALA CB . 7340 1 334 . 1 1 94 94 ALA N N 15 120.485 . . . . . . . 93 ALA N . 7340 1 335 . 1 1 95 95 LYS H H 1 7.505 . . . . . . . 94 LYS H . 7340 1 336 . 1 1 95 95 LYS C C 13 180.009 . . . . . . . 94 LYS C . 7340 1 337 . 1 1 95 95 LYS CA C 13 59.397 . . . . . . . 94 LYS CA . 7340 1 338 . 1 1 95 95 LYS CB C 13 31.524 . . . . . . . 94 LYS CB . 7340 1 339 . 1 1 95 95 LYS N N 15 115.406 . . . . . . . 94 LYS N . 7340 1 340 . 1 1 96 96 ASP H H 1 8.473 . . . . . . . 95 ASP H . 7340 1 341 . 1 1 96 96 ASP C C 13 179.465 . . . . . . . 95 ASP C . 7340 1 342 . 1 1 96 96 ASP CA C 13 57.396 . . . . . . . 95 ASP CA . 7340 1 343 . 1 1 96 96 ASP CB C 13 39.819 . . . . . . . 95 ASP CB . 7340 1 344 . 1 1 96 96 ASP N N 15 121.908 . . . . . . . 95 ASP N . 7340 1 345 . 1 1 97 97 MET H H 1 8.274 . . . . . . . 96 MET H . 7340 1 346 . 1 1 97 97 MET C C 13 178.431 . . . . . . . 96 MET C . 7340 1 347 . 1 1 97 97 MET CA C 13 58.507 . . . . . . . 96 MET CA . 7340 1 348 . 1 1 97 97 MET CB C 13 32.019 . . . . . . . 96 MET CB . 7340 1 349 . 1 1 97 97 MET N N 15 120.079 . . . . . . . 96 MET N . 7340 1 350 . 1 1 98 98 GLY H H 1 8.007 . . . . . . . 97 GLY H . 7340 1 351 . 1 1 98 98 GLY C C 13 176.247 . . . . . . . 97 GLY C . 7340 1 352 . 1 1 98 98 GLY CA C 13 47.186 . . . . . . . 97 GLY CA . 7340 1 353 . 1 1 98 98 GLY N N 15 106.597 . . . . . . . 97 GLY N . 7340 1 354 . 1 1 99 99 SER H H 1 8.047 . . . . . . . 98 SER H . 7340 1 355 . 1 1 99 99 SER C C 13 177.739 . . . . . . . 98 SER C . 7340 1 356 . 1 1 99 99 SER CA C 13 61.918 . . . . . . . 98 SER CA . 7340 1 357 . 1 1 99 99 SER CB C 13 62.877 . . . . . . . 98 SER CB . 7340 1 358 . 1 1 99 99 SER N N 15 115.406 . . . . . . . 98 SER N . 7340 1 359 . 1 1 100 100 ALA H H 1 7.97 . . . . . . . 99 ALA H . 7340 1 360 . 1 1 100 100 ALA C C 13 178.622 . . . . . . . 99 ALA C . 7340 1 361 . 1 1 100 100 ALA CA C 13 54.82 . . . . . . . 99 ALA CA . 7340 1 362 . 1 1 100 100 ALA CB C 13 17.2 . . . . . . . 99 ALA CB . 7340 1 363 . 1 1 100 100 ALA N N 15 125.147 . . . . . . . 99 ALA N . 7340 1 364 . 1 1 101 101 ALA H H 1 7.762 . . . . . . . 100 ALA H . 7340 1 365 . 1 1 101 101 ALA C C 13 179.414 . . . . . . . 100 ALA C . 7340 1 366 . 1 1 101 101 ALA CA C 13 55.491 . . . . . . . 100 ALA CA . 7340 1 367 . 1 1 101 101 ALA CB C 13 17.316 . . . . . . . 100 ALA CB . 7340 1 368 . 1 1 101 101 ALA N N 15 121.053 . . . . . . . 100 ALA N . 7340 1 369 . 1 1 102 102 VAL H H 1 7.454 . . . . . . . 101 VAL H . 7340 1 370 . 1 1 102 102 VAL C C 13 177.813 . . . . . . . 101 VAL C . 7340 1 371 . 1 1 102 102 VAL CA C 13 66.499 . . . . . . . 101 VAL CA . 7340 1 372 . 1 1 102 102 VAL CB C 13 30.888 . . . . . . . 101 VAL CB . 7340 1 373 . 1 1 102 102 VAL N N 15 117.628 . . . . . . . 101 VAL N . 7340 1 374 . 1 1 103 103 LEU H H 1 7.758 . . . . . . . 102 LEU H . 7340 1 375 . 1 1 103 103 LEU CA C 13 58.207 . . . . . . . 102 LEU CA . 7340 1 376 . 1 1 103 103 LEU CB C 13 40.331 . . . . . . . 102 LEU CB . 7340 1 377 . 1 1 103 103 LEU N N 15 119.876 . . . . . . . 102 LEU N . 7340 1 378 . 1 1 111 111 ILE C C 13 175.798 . . . . . . . 110 ILE C . 7340 1 379 . 1 1 111 111 ILE CA C 13 62.475 . . . . . . . 110 ILE CA . 7340 1 380 . 1 1 112 112 THR H H 1 8.227 . . . . . . . 111 THR H . 7340 1 381 . 1 1 112 112 THR CA C 13 62.854 . . . . . . . 111 THR CA . 7340 1 382 . 1 1 112 112 THR CB C 13 69.625 . . . . . . . 111 THR CB . 7340 1 383 . 1 1 112 112 THR N N 15 116.016 . . . . . . . 111 THR N . 7340 1 384 . 1 1 114 114 CYS H H 1 8.725 . . . . . . . 113 CYS H . 7340 1 385 . 1 1 114 114 CYS C C 13 176.583 . . . . . . . 113 CYS C . 7340 1 386 . 1 1 114 114 CYS CA C 13 63.365 . . . . . . . 113 CYS CA . 7340 1 387 . 1 1 114 114 CYS CB C 13 26.8 . . . . . . . 113 CYS CB . 7340 1 388 . 1 1 114 114 CYS N N 15 116.014 . . . . . . . 113 CYS N . 7340 1 389 . 1 1 115 115 ILE H H 1 7.926 . . . . . . . 114 ILE H . 7340 1 390 . 1 1 115 115 ILE C C 13 179.178 . . . . . . . 114 ILE C . 7340 1 391 . 1 1 115 115 ILE CA C 13 67.281 . . . . . . . 114 ILE CA . 7340 1 392 . 1 1 115 115 ILE N N 15 118.251 . . . . . . . 114 ILE N . 7340 1 393 . 1 1 116 116 LEU H H 1 7.965 . . . . . . . 115 LEU H . 7340 1 394 . 1 1 116 116 LEU C C 13 180 . . . . . . . 115 LEU C . 7340 1 395 . 1 1 116 116 LEU CA C 13 57.707 . . . . . . . 115 LEU CA . 7340 1 396 . 1 1 116 116 LEU N N 15 118.86 . . . . . . . 115 LEU N . 7340 1 397 . 1 1 117 117 LEU H H 1 8.486 . . . . . . . 116 LEU H . 7340 1 398 . 1 1 117 117 LEU C C 13 178.966 . . . . . . . 116 LEU C . 7340 1 399 . 1 1 117 117 LEU CA C 13 56.892 . . . . . . . 116 LEU CA . 7340 1 400 . 1 1 117 117 LEU CB C 13 40.288 . . . . . . . 116 LEU CB . 7340 1 401 . 1 1 117 117 LEU N N 15 117.641 . . . . . . . 116 LEU N . 7340 1 402 . 1 1 118 118 TRP H H 1 8.334 . . . . . . . 117 TRP H . 7340 1 403 . 1 1 118 118 TRP C C 13 178.701 . . . . . . . 117 TRP C . 7340 1 404 . 1 1 118 118 TRP CA C 13 60.638 . . . . . . . 117 TRP CA . 7340 1 405 . 1 1 118 118 TRP CB C 13 29.441 . . . . . . . 117 TRP CB . 7340 1 406 . 1 1 118 118 TRP N N 15 122.553 . . . . . . . 117 TRP N . 7340 1 407 . 1 1 119 119 SER H H 1 7.923 . . . . . . . 118 SER H . 7340 1 408 . 1 1 119 119 SER C C 13 175.869 . . . . . . . 118 SER C . 7340 1 409 . 1 1 119 119 SER CA C 13 60.648 . . . . . . . 118 SER CA . 7340 1 410 . 1 1 119 119 SER CB C 13 63.091 . . . . . . . 118 SER CB . 7340 1 411 . 1 1 119 119 SER N N 15 110.734 . . . . . . . 118 SER N . 7340 1 412 . 1 1 120 120 HIS H H 1 7.695 . . . . . . . 119 HIS H . 7340 1 413 . 1 1 120 120 HIS C C 13 175.881 . . . . . . . 119 HIS C . 7340 1 414 . 1 1 120 120 HIS CA C 13 58.268 . . . . . . . 119 HIS CA . 7340 1 415 . 1 1 120 120 HIS CB C 13 29.968 . . . . . . . 119 HIS CB . 7340 1 416 . 1 1 120 120 HIS N N 15 118.657 . . . . . . . 119 HIS N . 7340 1 417 . 1 1 121 121 PHE H H 1 8.01 . . . . . . . 120 PHE H . 7340 1 418 . 1 1 121 121 PHE C C 13 175.104 . . . . . . . 120 PHE C . 7340 1 419 . 1 1 121 121 PHE CA C 13 58.148 . . . . . . . 120 PHE CA . 7340 1 420 . 1 1 121 121 PHE CB C 13 39.743 . . . . . . . 120 PHE CB . 7340 1 421 . 1 1 121 121 PHE N N 15 115.629 . . . . . . . 120 PHE N . 7340 1 422 . 1 1 122 122 GLY H H 1 7.608 . . . . . . . 121 GLY H . 7340 1 423 . 1 1 122 122 GLY CA C 13 46.067 . . . . . . . 121 GLY CA . 7340 1 424 . 1 1 122 122 GLY N N 15 114.308 . . . . . . . 121 GLY N . 7340 1 stop_ save_