data_25619 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25619 _Entry.Title ; Backbone 1H, 13C, and 15N chemical shift assignments for N-SasA, the N-terminal domain of SasA, in complex with the CI domain of KaiC from the Thermosynechococcus elongatus BP-1 cyanobacterial species ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-05-16 _Entry.Accession_date 2015-05-16 _Entry.Last_release_date 2015-07-14 _Entry.Original_release_date 2015-07-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _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.ORCID _Entry_author.Entry_ID 1 Yonggang Chang . . . . 25619 2 Susan Cohen . . . . 25619 3 Connie Phong . . . . 25619 4 William Myers . . . . 25619 5 Yong-Ick Kim . . . . 25619 6 Roger Tseng . . . . 25619 7 Jenny Lin . . . . 25619 8 Li Zhang . . . . 25619 9 Joseph Boyd . . . . 25619 10 Yvonne Lee . . . . 25619 11 Shannon Kang . . . . 25619 12 David Lee . . . . 25619 13 Sheng Li . . . . 25619 14 R. Britt . . . . 25619 15 Michael Rust . . . . 25619 16 Susan Golden . . . . 25619 17 Andy LiWang . . . . 25619 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Andy LiWang group; UC Merced' . 25619 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25619 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 235 25619 '15N chemical shifts' 69 25619 '1H chemical shifts' 69 25619 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 . . 2016-08-24 2015-05-16 update BMRB 'update entry citation' 25619 1 . . 2015-07-14 2015-05-16 original author 'original release' 25619 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25616 'KaiB dimer' 25619 BMRB 25617 'dimeric KaiB bound to CI' 25619 BMRB 25618 N-SasA 25619 BMRB 25620 'G89A single mutant of dimeric KaiB' 25619 BMRB 25621 'D91R single mutant of dimeric KaiB' 25619 BMRB 25622 'D91R single mutant of dimeric KaiB (thioredoxin-like fold)' 25619 BMRB 25623 'G89A,D91R double mutant of dimeric KaiB' 25619 BMRB 25624 'G89A,D91R double mutant of KaiB' 25619 BMRB 25625 'G89A,D91R double mutant of KaiB bound to CI' 25619 BMRB 25626 'G88A,D90R double mutant of KaiB' 25619 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 25619 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26113641 _Citation.Full_citation . _Citation.Title ; A Protein Fold Switch Joins the Circadian Oscillator to Clock Output in Cyanobacteria ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Science _Citation.Journal_name_full . _Citation.Journal_volume 349 _Citation.Journal_issue 6245 _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 324 _Citation.Page_last 328 _Citation.Year 2015 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Yonggang Chang . . . . 25619 1 2 Susan Cohen . . . . 25619 1 3 Connie Phong . . . . 25619 1 4 William Myers . . . . 25619 1 5 Yong-Ick Kim . . . . 25619 1 6 Roger Tseng . . . . 25619 1 7 Jenny Lin . . . . 25619 1 8 Li Zhang . . . . 25619 1 9 Joseph Boyd . . . . 25619 1 10 Yvonne Lee . . . . 25619 1 11 Shannon Kang . . . . 25619 1 12 David Lee . . . . 25619 1 13 Sheng Li . . . . 25619 1 14 R. Britt . . . . 25619 1 15 Michael Rust . . . . 25619 1 16 Susan Golden . . . . 25619 1 17 Andy LiWang . . . . 25619 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25619 _Assembly.ID 1 _Assembly.Name 'N-SasA bound to CI' _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 . _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 N-SasA 1 $FTeSasA16107P16AF A . yes native no no . . . 25619 1 2 CI 2 $FTeCI17247R41AK173AF A . no native no no . . . 25619 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_FTeSasA16107P16AF _Entity.Sf_category entity _Entity.Sf_framecode FTeSasA16107P16AF _Entity.Entry_ID 25619 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name FTeSasA16107P16AF _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 ; DYKDDDDKALSLLLFVANRP GDEEETAAIQAHIQQLPSNF SFELKVVPIGEQPYLLEEYK LVATPALIKVRPEPRQTLAG RKLLQKVDYWWPRWQREVAL DYKDDDDK ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 108 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ASP . 25619 1 2 2 TYR . 25619 1 3 3 LYS . 25619 1 4 4 ASP . 25619 1 5 5 ASP . 25619 1 6 6 ASP . 25619 1 7 7 ASP . 25619 1 8 8 LYS . 25619 1 9 9 ALA . 25619 1 10 10 LEU . 25619 1 11 11 SER . 25619 1 12 12 LEU . 25619 1 13 13 LEU . 25619 1 14 14 LEU . 25619 1 15 15 PHE . 25619 1 16 16 VAL . 25619 1 17 17 ALA . 25619 1 18 18 ASN . 25619 1 19 19 ARG . 25619 1 20 20 PRO . 25619 1 21 21 GLY . 25619 1 22 22 ASP . 25619 1 23 23 GLU . 25619 1 24 24 GLU . 25619 1 25 25 GLU . 25619 1 26 26 THR . 25619 1 27 27 ALA . 25619 1 28 28 ALA . 25619 1 29 29 ILE . 25619 1 30 30 GLN . 25619 1 31 31 ALA . 25619 1 32 32 HIS . 25619 1 33 33 ILE . 25619 1 34 34 GLN . 25619 1 35 35 GLN . 25619 1 36 36 LEU . 25619 1 37 37 PRO . 25619 1 38 38 SER . 25619 1 39 39 ASN . 25619 1 40 40 PHE . 25619 1 41 41 SER . 25619 1 42 42 PHE . 25619 1 43 43 GLU . 25619 1 44 44 LEU . 25619 1 45 45 LYS . 25619 1 46 46 VAL . 25619 1 47 47 VAL . 25619 1 48 48 PRO . 25619 1 49 49 ILE . 25619 1 50 50 GLY . 25619 1 51 51 GLU . 25619 1 52 52 GLN . 25619 1 53 53 PRO . 25619 1 54 54 TYR . 25619 1 55 55 LEU . 25619 1 56 56 LEU . 25619 1 57 57 GLU . 25619 1 58 58 GLU . 25619 1 59 59 TYR . 25619 1 60 60 LYS . 25619 1 61 61 LEU . 25619 1 62 62 VAL . 25619 1 63 63 ALA . 25619 1 64 64 THR . 25619 1 65 65 PRO . 25619 1 66 66 ALA . 25619 1 67 67 LEU . 25619 1 68 68 ILE . 25619 1 69 69 LYS . 25619 1 70 70 VAL . 25619 1 71 71 ARG . 25619 1 72 72 PRO . 25619 1 73 73 GLU . 25619 1 74 74 PRO . 25619 1 75 75 ARG . 25619 1 76 76 GLN . 25619 1 77 77 THR . 25619 1 78 78 LEU . 25619 1 79 79 ALA . 25619 1 80 80 GLY . 25619 1 81 81 ARG . 25619 1 82 82 LYS . 25619 1 83 83 LEU . 25619 1 84 84 LEU . 25619 1 85 85 GLN . 25619 1 86 86 LYS . 25619 1 87 87 VAL . 25619 1 88 88 ASP . 25619 1 89 89 TYR . 25619 1 90 90 TRP . 25619 1 91 91 TRP . 25619 1 92 92 PRO . 25619 1 93 93 ARG . 25619 1 94 94 TRP . 25619 1 95 95 GLN . 25619 1 96 96 ARG . 25619 1 97 97 GLU . 25619 1 98 98 VAL . 25619 1 99 99 ALA . 25619 1 100 100 LEU . 25619 1 101 101 ASP . 25619 1 102 102 TYR . 25619 1 103 103 LYS . 25619 1 104 104 ASP . 25619 1 105 105 ASP . 25619 1 106 106 ASP . 25619 1 107 107 ASP . 25619 1 108 108 LYS . 25619 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ASP 1 1 25619 1 . TYR 2 2 25619 1 . LYS 3 3 25619 1 . ASP 4 4 25619 1 . ASP 5 5 25619 1 . ASP 6 6 25619 1 . ASP 7 7 25619 1 . LYS 8 8 25619 1 . ALA 9 9 25619 1 . LEU 10 10 25619 1 . SER 11 11 25619 1 . LEU 12 12 25619 1 . LEU 13 13 25619 1 . LEU 14 14 25619 1 . PHE 15 15 25619 1 . VAL 16 16 25619 1 . ALA 17 17 25619 1 . ASN 18 18 25619 1 . ARG 19 19 25619 1 . PRO 20 20 25619 1 . GLY 21 21 25619 1 . ASP 22 22 25619 1 . GLU 23 23 25619 1 . GLU 24 24 25619 1 . GLU 25 25 25619 1 . THR 26 26 25619 1 . ALA 27 27 25619 1 . ALA 28 28 25619 1 . ILE 29 29 25619 1 . GLN 30 30 25619 1 . ALA 31 31 25619 1 . HIS 32 32 25619 1 . ILE 33 33 25619 1 . GLN 34 34 25619 1 . GLN 35 35 25619 1 . LEU 36 36 25619 1 . PRO 37 37 25619 1 . SER 38 38 25619 1 . ASN 39 39 25619 1 . PHE 40 40 25619 1 . SER 41 41 25619 1 . PHE 42 42 25619 1 . GLU 43 43 25619 1 . LEU 44 44 25619 1 . LYS 45 45 25619 1 . VAL 46 46 25619 1 . VAL 47 47 25619 1 . PRO 48 48 25619 1 . ILE 49 49 25619 1 . GLY 50 50 25619 1 . GLU 51 51 25619 1 . GLN 52 52 25619 1 . PRO 53 53 25619 1 . TYR 54 54 25619 1 . LEU 55 55 25619 1 . LEU 56 56 25619 1 . GLU 57 57 25619 1 . GLU 58 58 25619 1 . TYR 59 59 25619 1 . LYS 60 60 25619 1 . LEU 61 61 25619 1 . VAL 62 62 25619 1 . ALA 63 63 25619 1 . THR 64 64 25619 1 . PRO 65 65 25619 1 . ALA 66 66 25619 1 . LEU 67 67 25619 1 . ILE 68 68 25619 1 . LYS 69 69 25619 1 . VAL 70 70 25619 1 . ARG 71 71 25619 1 . PRO 72 72 25619 1 . GLU 73 73 25619 1 . PRO 74 74 25619 1 . ARG 75 75 25619 1 . GLN 76 76 25619 1 . THR 77 77 25619 1 . LEU 78 78 25619 1 . ALA 79 79 25619 1 . GLY 80 80 25619 1 . ARG 81 81 25619 1 . LYS 82 82 25619 1 . LEU 83 83 25619 1 . LEU 84 84 25619 1 . GLN 85 85 25619 1 . LYS 86 86 25619 1 . VAL 87 87 25619 1 . ASP 88 88 25619 1 . TYR 89 89 25619 1 . TRP 90 90 25619 1 . TRP 91 91 25619 1 . PRO 92 92 25619 1 . ARG 93 93 25619 1 . TRP 94 94 25619 1 . GLN 95 95 25619 1 . ARG 96 96 25619 1 . GLU 97 97 25619 1 . VAL 98 98 25619 1 . ALA 99 99 25619 1 . LEU 100 100 25619 1 . ASP 101 101 25619 1 . TYR 102 102 25619 1 . LYS 103 103 25619 1 . ASP 104 104 25619 1 . ASP 105 105 25619 1 . ASP 106 106 25619 1 . ASP 107 107 25619 1 . LYS 108 108 25619 1 stop_ save_ save_FTeCI17247R41AK173AF _Entity.Sf_category entity _Entity.Sf_framecode FTeCI17247R41AK173AF _Entity.Entry_ID 25619 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name FTeCI17247R41AK173AF _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 ; DYKDDDDKAEVKKIPTMIEG FDDISHGGLPQGATTLVSGT SGTGKTLFAVQFLYNGITIF NEPGIFVTFEESPQDIIKNA LSFGWNLQSLIDQGKLFILD ASPDPDGQEVAGDFDLSALI ERIQYAIRKYKATRVSIDSV TAVFQQYDAASVVRREIFRL AFRLAQLGVTTIMTTERVDE YGPVARFGVEEFVSDNVVIL RNVLEGERRRRTVEILKLRG TTHMKGEYPFTINNGINIFD YKDDDDK ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 247 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ASP . 25619 2 2 2 TYR . 25619 2 3 3 LYS . 25619 2 4 4 ASP . 25619 2 5 5 ASP . 25619 2 6 6 ASP . 25619 2 7 7 ASP . 25619 2 8 8 LYS . 25619 2 9 9 ALA . 25619 2 10 10 GLU . 25619 2 11 11 VAL . 25619 2 12 12 LYS . 25619 2 13 13 LYS . 25619 2 14 14 ILE . 25619 2 15 15 PRO . 25619 2 16 16 THR . 25619 2 17 17 MET . 25619 2 18 18 ILE . 25619 2 19 19 GLU . 25619 2 20 20 GLY . 25619 2 21 21 PHE . 25619 2 22 22 ASP . 25619 2 23 23 ASP . 25619 2 24 24 ILE . 25619 2 25 25 SER . 25619 2 26 26 HIS . 25619 2 27 27 GLY . 25619 2 28 28 GLY . 25619 2 29 29 LEU . 25619 2 30 30 PRO . 25619 2 31 31 GLN . 25619 2 32 32 GLY . 25619 2 33 33 ALA . 25619 2 34 34 THR . 25619 2 35 35 THR . 25619 2 36 36 LEU . 25619 2 37 37 VAL . 25619 2 38 38 SER . 25619 2 39 39 GLY . 25619 2 40 40 THR . 25619 2 41 41 SER . 25619 2 42 42 GLY . 25619 2 43 43 THR . 25619 2 44 44 GLY . 25619 2 45 45 LYS . 25619 2 46 46 THR . 25619 2 47 47 LEU . 25619 2 48 48 PHE . 25619 2 49 49 ALA . 25619 2 50 50 VAL . 25619 2 51 51 GLN . 25619 2 52 52 PHE . 25619 2 53 53 LEU . 25619 2 54 54 TYR . 25619 2 55 55 ASN . 25619 2 56 56 GLY . 25619 2 57 57 ILE . 25619 2 58 58 THR . 25619 2 59 59 ILE . 25619 2 60 60 PHE . 25619 2 61 61 ASN . 25619 2 62 62 GLU . 25619 2 63 63 PRO . 25619 2 64 64 GLY . 25619 2 65 65 ILE . 25619 2 66 66 PHE . 25619 2 67 67 VAL . 25619 2 68 68 THR . 25619 2 69 69 PHE . 25619 2 70 70 GLU . 25619 2 71 71 GLU . 25619 2 72 72 SER . 25619 2 73 73 PRO . 25619 2 74 74 GLN . 25619 2 75 75 ASP . 25619 2 76 76 ILE . 25619 2 77 77 ILE . 25619 2 78 78 LYS . 25619 2 79 79 ASN . 25619 2 80 80 ALA . 25619 2 81 81 LEU . 25619 2 82 82 SER . 25619 2 83 83 PHE . 25619 2 84 84 GLY . 25619 2 85 85 TRP . 25619 2 86 86 ASN . 25619 2 87 87 LEU . 25619 2 88 88 GLN . 25619 2 89 89 SER . 25619 2 90 90 LEU . 25619 2 91 91 ILE . 25619 2 92 92 ASP . 25619 2 93 93 GLN . 25619 2 94 94 GLY . 25619 2 95 95 LYS . 25619 2 96 96 LEU . 25619 2 97 97 PHE . 25619 2 98 98 ILE . 25619 2 99 99 LEU . 25619 2 100 100 ASP . 25619 2 101 101 ALA . 25619 2 102 102 SER . 25619 2 103 103 PRO . 25619 2 104 104 ASP . 25619 2 105 105 PRO . 25619 2 106 106 ASP . 25619 2 107 107 GLY . 25619 2 108 108 GLN . 25619 2 109 109 GLU . 25619 2 110 110 VAL . 25619 2 111 111 ALA . 25619 2 112 112 GLY . 25619 2 113 113 ASP . 25619 2 114 114 PHE . 25619 2 115 115 ASP . 25619 2 116 116 LEU . 25619 2 117 117 SER . 25619 2 118 118 ALA . 25619 2 119 119 LEU . 25619 2 120 120 ILE . 25619 2 121 121 GLU . 25619 2 122 122 ARG . 25619 2 123 123 ILE . 25619 2 124 124 GLN . 25619 2 125 125 TYR . 25619 2 126 126 ALA . 25619 2 127 127 ILE . 25619 2 128 128 ARG . 25619 2 129 129 LYS . 25619 2 130 130 TYR . 25619 2 131 131 LYS . 25619 2 132 132 ALA . 25619 2 133 133 THR . 25619 2 134 134 ARG . 25619 2 135 135 VAL . 25619 2 136 136 SER . 25619 2 137 137 ILE . 25619 2 138 138 ASP . 25619 2 139 139 SER . 25619 2 140 140 VAL . 25619 2 141 141 THR . 25619 2 142 142 ALA . 25619 2 143 143 VAL . 25619 2 144 144 PHE . 25619 2 145 145 GLN . 25619 2 146 146 GLN . 25619 2 147 147 TYR . 25619 2 148 148 ASP . 25619 2 149 149 ALA . 25619 2 150 150 ALA . 25619 2 151 151 SER . 25619 2 152 152 VAL . 25619 2 153 153 VAL . 25619 2 154 154 ARG . 25619 2 155 155 ARG . 25619 2 156 156 GLU . 25619 2 157 157 ILE . 25619 2 158 158 PHE . 25619 2 159 159 ARG . 25619 2 160 160 LEU . 25619 2 161 161 ALA . 25619 2 162 162 PHE . 25619 2 163 163 ARG . 25619 2 164 164 LEU . 25619 2 165 165 ALA . 25619 2 166 166 GLN . 25619 2 167 167 LEU . 25619 2 168 168 GLY . 25619 2 169 169 VAL . 25619 2 170 170 THR . 25619 2 171 171 THR . 25619 2 172 172 ILE . 25619 2 173 173 MET . 25619 2 174 174 THR . 25619 2 175 175 THR . 25619 2 176 176 GLU . 25619 2 177 177 ARG . 25619 2 178 178 VAL . 25619 2 179 179 ASP . 25619 2 180 180 GLU . 25619 2 181 181 TYR . 25619 2 182 182 GLY . 25619 2 183 183 PRO . 25619 2 184 184 VAL . 25619 2 185 185 ALA . 25619 2 186 186 ARG . 25619 2 187 187 PHE . 25619 2 188 188 GLY . 25619 2 189 189 VAL . 25619 2 190 190 GLU . 25619 2 191 191 GLU . 25619 2 192 192 PHE . 25619 2 193 193 VAL . 25619 2 194 194 SER . 25619 2 195 195 ASP . 25619 2 196 196 ASN . 25619 2 197 197 VAL . 25619 2 198 198 VAL . 25619 2 199 199 ILE . 25619 2 200 200 LEU . 25619 2 201 201 ARG . 25619 2 202 202 ASN . 25619 2 203 203 VAL . 25619 2 204 204 LEU . 25619 2 205 205 GLU . 25619 2 206 206 GLY . 25619 2 207 207 GLU . 25619 2 208 208 ARG . 25619 2 209 209 ARG . 25619 2 210 210 ARG . 25619 2 211 211 ARG . 25619 2 212 212 THR . 25619 2 213 213 VAL . 25619 2 214 214 GLU . 25619 2 215 215 ILE . 25619 2 216 216 LEU . 25619 2 217 217 LYS . 25619 2 218 218 LEU . 25619 2 219 219 ARG . 25619 2 220 220 GLY . 25619 2 221 221 THR . 25619 2 222 222 THR . 25619 2 223 223 HIS . 25619 2 224 224 MET . 25619 2 225 225 LYS . 25619 2 226 226 GLY . 25619 2 227 227 GLU . 25619 2 228 228 TYR . 25619 2 229 229 PRO . 25619 2 230 230 PHE . 25619 2 231 231 THR . 25619 2 232 232 ILE . 25619 2 233 233 ASN . 25619 2 234 234 ASN . 25619 2 235 235 GLY . 25619 2 236 236 ILE . 25619 2 237 237 ASN . 25619 2 238 238 ILE . 25619 2 239 239 PHE . 25619 2 240 240 ASP . 25619 2 241 241 TYR . 25619 2 242 242 LYS . 25619 2 243 243 ASP . 25619 2 244 244 ASP . 25619 2 245 245 ASP . 25619 2 246 246 ASP . 25619 2 247 247 LYS . 25619 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ASP 1 1 25619 2 . TYR 2 2 25619 2 . LYS 3 3 25619 2 . ASP 4 4 25619 2 . ASP 5 5 25619 2 . ASP 6 6 25619 2 . ASP 7 7 25619 2 . LYS 8 8 25619 2 . ALA 9 9 25619 2 . GLU 10 10 25619 2 . VAL 11 11 25619 2 . LYS 12 12 25619 2 . LYS 13 13 25619 2 . ILE 14 14 25619 2 . PRO 15 15 25619 2 . THR 16 16 25619 2 . MET 17 17 25619 2 . ILE 18 18 25619 2 . GLU 19 19 25619 2 . GLY 20 20 25619 2 . PHE 21 21 25619 2 . ASP 22 22 25619 2 . ASP 23 23 25619 2 . ILE 24 24 25619 2 . SER 25 25 25619 2 . HIS 26 26 25619 2 . GLY 27 27 25619 2 . GLY 28 28 25619 2 . LEU 29 29 25619 2 . PRO 30 30 25619 2 . GLN 31 31 25619 2 . GLY 32 32 25619 2 . ALA 33 33 25619 2 . THR 34 34 25619 2 . THR 35 35 25619 2 . LEU 36 36 25619 2 . VAL 37 37 25619 2 . SER 38 38 25619 2 . GLY 39 39 25619 2 . THR 40 40 25619 2 . SER 41 41 25619 2 . GLY 42 42 25619 2 . THR 43 43 25619 2 . GLY 44 44 25619 2 . LYS 45 45 25619 2 . THR 46 46 25619 2 . LEU 47 47 25619 2 . PHE 48 48 25619 2 . ALA 49 49 25619 2 . VAL 50 50 25619 2 . GLN 51 51 25619 2 . PHE 52 52 25619 2 . LEU 53 53 25619 2 . TYR 54 54 25619 2 . ASN 55 55 25619 2 . GLY 56 56 25619 2 . ILE 57 57 25619 2 . THR 58 58 25619 2 . ILE 59 59 25619 2 . PHE 60 60 25619 2 . ASN 61 61 25619 2 . GLU 62 62 25619 2 . PRO 63 63 25619 2 . GLY 64 64 25619 2 . ILE 65 65 25619 2 . PHE 66 66 25619 2 . VAL 67 67 25619 2 . THR 68 68 25619 2 . PHE 69 69 25619 2 . GLU 70 70 25619 2 . GLU 71 71 25619 2 . SER 72 72 25619 2 . PRO 73 73 25619 2 . GLN 74 74 25619 2 . ASP 75 75 25619 2 . ILE 76 76 25619 2 . ILE 77 77 25619 2 . LYS 78 78 25619 2 . ASN 79 79 25619 2 . ALA 80 80 25619 2 . LEU 81 81 25619 2 . SER 82 82 25619 2 . PHE 83 83 25619 2 . GLY 84 84 25619 2 . TRP 85 85 25619 2 . ASN 86 86 25619 2 . LEU 87 87 25619 2 . GLN 88 88 25619 2 . SER 89 89 25619 2 . LEU 90 90 25619 2 . ILE 91 91 25619 2 . ASP 92 92 25619 2 . GLN 93 93 25619 2 . GLY 94 94 25619 2 . LYS 95 95 25619 2 . LEU 96 96 25619 2 . PHE 97 97 25619 2 . ILE 98 98 25619 2 . LEU 99 99 25619 2 . ASP 100 100 25619 2 . ALA 101 101 25619 2 . SER 102 102 25619 2 . PRO 103 103 25619 2 . ASP 104 104 25619 2 . PRO 105 105 25619 2 . ASP 106 106 25619 2 . GLY 107 107 25619 2 . GLN 108 108 25619 2 . GLU 109 109 25619 2 . VAL 110 110 25619 2 . ALA 111 111 25619 2 . GLY 112 112 25619 2 . ASP 113 113 25619 2 . PHE 114 114 25619 2 . ASP 115 115 25619 2 . LEU 116 116 25619 2 . SER 117 117 25619 2 . ALA 118 118 25619 2 . LEU 119 119 25619 2 . ILE 120 120 25619 2 . GLU 121 121 25619 2 . ARG 122 122 25619 2 . ILE 123 123 25619 2 . GLN 124 124 25619 2 . TYR 125 125 25619 2 . ALA 126 126 25619 2 . ILE 127 127 25619 2 . ARG 128 128 25619 2 . LYS 129 129 25619 2 . TYR 130 130 25619 2 . LYS 131 131 25619 2 . ALA 132 132 25619 2 . THR 133 133 25619 2 . ARG 134 134 25619 2 . VAL 135 135 25619 2 . SER 136 136 25619 2 . ILE 137 137 25619 2 . ASP 138 138 25619 2 . SER 139 139 25619 2 . VAL 140 140 25619 2 . THR 141 141 25619 2 . ALA 142 142 25619 2 . VAL 143 143 25619 2 . PHE 144 144 25619 2 . GLN 145 145 25619 2 . GLN 146 146 25619 2 . TYR 147 147 25619 2 . ASP 148 148 25619 2 . ALA 149 149 25619 2 . ALA 150 150 25619 2 . SER 151 151 25619 2 . VAL 152 152 25619 2 . VAL 153 153 25619 2 . ARG 154 154 25619 2 . ARG 155 155 25619 2 . GLU 156 156 25619 2 . ILE 157 157 25619 2 . PHE 158 158 25619 2 . ARG 159 159 25619 2 . LEU 160 160 25619 2 . ALA 161 161 25619 2 . PHE 162 162 25619 2 . ARG 163 163 25619 2 . LEU 164 164 25619 2 . ALA 165 165 25619 2 . GLN 166 166 25619 2 . LEU 167 167 25619 2 . GLY 168 168 25619 2 . VAL 169 169 25619 2 . THR 170 170 25619 2 . THR 171 171 25619 2 . ILE 172 172 25619 2 . MET 173 173 25619 2 . THR 174 174 25619 2 . THR 175 175 25619 2 . GLU 176 176 25619 2 . ARG 177 177 25619 2 . VAL 178 178 25619 2 . ASP 179 179 25619 2 . GLU 180 180 25619 2 . TYR 181 181 25619 2 . GLY 182 182 25619 2 . PRO 183 183 25619 2 . VAL 184 184 25619 2 . ALA 185 185 25619 2 . ARG 186 186 25619 2 . PHE 187 187 25619 2 . GLY 188 188 25619 2 . VAL 189 189 25619 2 . GLU 190 190 25619 2 . GLU 191 191 25619 2 . PHE 192 192 25619 2 . VAL 193 193 25619 2 . SER 194 194 25619 2 . ASP 195 195 25619 2 . ASN 196 196 25619 2 . VAL 197 197 25619 2 . VAL 198 198 25619 2 . ILE 199 199 25619 2 . LEU 200 200 25619 2 . ARG 201 201 25619 2 . ASN 202 202 25619 2 . VAL 203 203 25619 2 . LEU 204 204 25619 2 . GLU 205 205 25619 2 . GLY 206 206 25619 2 . GLU 207 207 25619 2 . ARG 208 208 25619 2 . ARG 209 209 25619 2 . ARG 210 210 25619 2 . ARG 211 211 25619 2 . THR 212 212 25619 2 . VAL 213 213 25619 2 . GLU 214 214 25619 2 . ILE 215 215 25619 2 . LEU 216 216 25619 2 . LYS 217 217 25619 2 . LEU 218 218 25619 2 . ARG 219 219 25619 2 . GLY 220 220 25619 2 . THR 221 221 25619 2 . THR 222 222 25619 2 . HIS 223 223 25619 2 . MET 224 224 25619 2 . LYS 225 225 25619 2 . GLY 226 226 25619 2 . GLU 227 227 25619 2 . TYR 228 228 25619 2 . PRO 229 229 25619 2 . PHE 230 230 25619 2 . THR 231 231 25619 2 . ILE 232 232 25619 2 . ASN 233 233 25619 2 . ASN 234 234 25619 2 . GLY 235 235 25619 2 . ILE 236 236 25619 2 . ASN 237 237 25619 2 . ILE 238 238 25619 2 . PHE 239 239 25619 2 . ASP 240 240 25619 2 . TYR 241 241 25619 2 . LYS 242 242 25619 2 . ASP 243 243 25619 2 . ASP 244 244 25619 2 . ASP 245 245 25619 2 . ASP 246 246 25619 2 . LYS 247 247 25619 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 25619 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $FTeSasA16107P16AF . 146786 organism . 'Thermosynechococcus elongatus' cyanobacteria . . Bacteria . Thermosynechococcus elongatus . . . . . . . . . . . . . 25619 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 25619 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $FTeSasA16107P16AF . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET-28b . . . 25619 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25619 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; Sample: [N15,C13,H2]-FLAG-TeSasA-16-107-P16A-FLAG (570 uM) + FLAG-TeKaiC-17-247-R41A-K173A-FLAG (600 uM); Buffer: 20 mM Tris, 50 mM NaCl, 1 mM MgCl2, 1 mM ADP, pH 7.0, 10 uM DSS, 0.02% NaN3, 95% H2O/5% D2O, 1X Protease Inhibitor Cocktail; Volume: 350 uL; Tube: shaped tube ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _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 N-SasA '[U-13C; U-15N; U-2H]' . . 1 $FTeSasA16107P16AF . . 570 . . uM . . . . 25619 1 2 CI 'natural abundance' . . 2 $FTeCI17247R41AK173AF . . 600 . . uM . . . . 25619 1 3 'Protease Inhibitor Cocktail' 'natural abundance' . . . . . . 570 . . uM . . . . 25619 1 4 Tris 'natural abundance' . . . . . . 20 . . mM . . . . 25619 1 5 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 25619 1 6 MgCl2 'natural abundance' . . . . . . 1 . . mM . . . . 25619 1 7 ADP 'natural abundance' . . . . . . 1 . . mM . . . . 25619 1 8 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 25619 1 9 NaNa3 'natural abundance' . . . . . . 0.02 . . % . . . . 25619 1 10 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25619 1 11 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25619 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 25619 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.05 . M 25619 1 pH 7.0 . pH 25619 1 pressure 1 . atm 25619 1 temperature 273 . K 25619 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25619 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25619 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25619 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25619 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25619 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25619 2 stop_ save_ save_Mars _Software.Sf_category software _Software.Sf_framecode Mars _Software.Entry_ID 25619 _Software.ID 3 _Software.Name Mars _Software.Version . _Software.Details 'robust automatic backbone assignment of proteins' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Young-Sang Jung and Markus Zweckstetter' . . 25619 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25619 3 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 25619 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Bruker 600 MHz AVANCE III spectrometer equipped with a TCI cryoprobe and z-axis pulsed-field gradient capability' _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 25619 _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 . 600 'Bruker 600 MHz AVANCE III spectrometer equipped with a TCI cryoprobe and z-axis pulsed-field gradient capability' . . 25619 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 25619 _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 TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25619 1 2 '3D TROSY HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25619 1 3 '3D TROSY HN(CO)CACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25619 1 4 '3D TROSY HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25619 1 5 '3D TROSY HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25619 1 6 '3D TROSY HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25619 1 7 '3D TROSY HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25619 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 25619 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 25619 1 H 1 DSS 'methyl carbons' . . . . MHz 601.129941 internal direct 1.0 . . . . . 25619 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25619 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 25619 _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 1 '2D 1H-15N TROSY' . . . 25619 1 2 '3D TROSY HNCACB' . . . 25619 1 3 '3D TROSY HN(CO)CACB' . . . 25619 1 4 '3D TROSY HNCA' . . . 25619 1 5 '3D TROSY HN(CO)CA' . . . 25619 1 6 '3D TROSY HN(CA)CO' . . . 25619 1 7 '3D TROSY HNCO' . . . 25619 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 8 8 LYS C C 13 176.200 . . 1 . . . . 8 K C . 25619 1 2 . 1 1 8 8 LYS CA C 13 54.450 . . 1 . . . . 8 K CA . 25619 1 3 . 1 1 8 8 LYS CB C 13 31.400 . . 1 . . . . 8 K CB . 25619 1 4 . 1 1 9 9 ALA H H 1 8.029 . . 1 . . . . 9 A HN . 25619 1 5 . 1 1 9 9 ALA C C 13 176.200 . . 1 . . . . 9 A C . 25619 1 6 . 1 1 9 9 ALA CA C 13 53.180 . . 1 . . . . 9 A CA . 25619 1 7 . 1 1 9 9 ALA CB C 13 18.870 . . 1 . . . . 9 A CB . 25619 1 8 . 1 1 9 9 ALA N N 15 125.000 . . 1 . . . . 9 A N . 25619 1 9 . 1 1 10 10 LEU H H 1 7.268 . . 1 . . . . 10 L HN . 25619 1 10 . 1 1 10 10 LEU C C 13 175.400 . . 1 . . . . 10 L C . 25619 1 11 . 1 1 10 10 LEU CA C 13 53.200 . . 1 . . . . 10 L CA . 25619 1 12 . 1 1 10 10 LEU CB C 13 43.730 . . 1 . . . . 10 L CB . 25619 1 13 . 1 1 10 10 LEU N N 15 117.700 . . 1 . . . . 10 L N . 25619 1 14 . 1 1 11 11 SER C C 13 172.800 . . 1 . . . . 11 S C . 25619 1 15 . 1 1 11 11 SER CA C 13 56.910 . . 1 . . . . 11 S CA . 25619 1 16 . 1 1 11 11 SER CB C 13 63.820 . . 1 . . . . 11 S CB . 25619 1 17 . 1 1 12 12 LEU H H 1 8.674 . . 1 . . . . 12 L HN . 25619 1 18 . 1 1 12 12 LEU C C 13 175.900 . . 1 . . . . 12 L C . 25619 1 19 . 1 1 12 12 LEU CA C 13 52.700 . . 1 . . . . 12 L CA . 25619 1 20 . 1 1 12 12 LEU CB C 13 44.980 . . 1 . . . . 12 L CB . 25619 1 21 . 1 1 12 12 LEU N N 15 127.200 . . 1 . . . . 12 L N . 25619 1 22 . 1 1 13 13 LEU H H 1 9.176 . . 1 . . . . 13 L HN . 25619 1 23 . 1 1 13 13 LEU C C 13 174.400 . . 1 . . . . 13 L C . 25619 1 24 . 1 1 13 13 LEU CA C 13 52.910 . . 1 . . . . 13 L CA . 25619 1 25 . 1 1 13 13 LEU CB C 13 45.010 . . 1 . . . . 13 L CB . 25619 1 26 . 1 1 13 13 LEU N N 15 124.700 . . 1 . . . . 13 L N . 25619 1 27 . 1 1 14 14 LEU H H 1 8.868 . . 1 . . . . 14 L HN . 25619 1 28 . 1 1 14 14 LEU C C 13 173.600 . . 1 . . . . 14 L C . 25619 1 29 . 1 1 14 14 LEU CA C 13 52.780 . . 1 . . . . 14 L CA . 25619 1 30 . 1 1 14 14 LEU CB C 13 43.540 . . 1 . . . . 14 L CB . 25619 1 31 . 1 1 14 14 LEU N N 15 125.600 . . 1 . . . . 14 L N . 25619 1 32 . 1 1 15 15 PHE H H 1 9.809 . . 1 . . . . 15 F HN . 25619 1 33 . 1 1 15 15 PHE C C 13 175.800 . . 1 . . . . 15 F C . 25619 1 34 . 1 1 15 15 PHE CA C 13 56.980 . . 1 . . . . 15 F CA . 25619 1 35 . 1 1 15 15 PHE CB C 13 39.710 . . 1 . . . . 15 F CB . 25619 1 36 . 1 1 15 15 PHE N N 15 128.300 . . 1 . . . . 15 F N . 25619 1 37 . 1 1 16 16 VAL H H 1 7.687 . . 1 . . . . 16 V HN . 25619 1 38 . 1 1 16 16 VAL C C 13 175.100 . . 1 . . . . 16 V C . 25619 1 39 . 1 1 16 16 VAL CA C 13 58.160 . . 1 . . . . 16 V CA . 25619 1 40 . 1 1 16 16 VAL CB C 13 34.770 . . 1 . . . . 16 V CB . 25619 1 41 . 1 1 16 16 VAL N N 15 114.100 . . 1 . . . . 16 V N . 25619 1 42 . 1 1 17 17 ALA H H 1 9.439 . . 1 . . . . 17 A HN . 25619 1 43 . 1 1 17 17 ALA C C 13 176.800 . . 1 . . . . 17 A C . 25619 1 44 . 1 1 17 17 ALA CA C 13 51.630 . . 1 . . . . 17 A CA . 25619 1 45 . 1 1 17 17 ALA CB C 13 18.470 . . 1 . . . . 17 A CB . 25619 1 46 . 1 1 17 17 ALA N N 15 126.800 . . 1 . . . . 17 A N . 25619 1 47 . 1 1 18 18 ASN H H 1 8.276 . . 1 . . . . 18 N HN . 25619 1 48 . 1 1 18 18 ASN C C 13 175.600 . . 1 . . . . 18 N C . 25619 1 49 . 1 1 18 18 ASN CA C 13 52.590 . . 1 . . . . 18 N CA . 25619 1 50 . 1 1 18 18 ASN CB C 13 37.760 . . 1 . . . . 18 N CB . 25619 1 51 . 1 1 18 18 ASN N N 15 117.200 . . 1 . . . . 18 N N . 25619 1 52 . 1 1 19 19 ARG H H 1 8.505 . . 1 . . . . 19 R HN . 25619 1 53 . 1 1 19 19 ARG C C 13 174.800 . . 1 . . . . 19 R C . 25619 1 54 . 1 1 19 19 ARG CA C 13 54.200 . . 1 . . . . 19 R CA . 25619 1 55 . 1 1 19 19 ARG CB C 13 27.770 . . 1 . . . . 19 R CB . 25619 1 56 . 1 1 19 19 ARG N N 15 122.200 . . 1 . . . . 19 R N . 25619 1 57 . 1 1 20 20 PRO C C 13 178.000 . . 1 . . . . 20 P C . 25619 1 58 . 1 1 20 20 PRO CA C 13 64.630 . . 1 . . . . 20 P CA . 25619 1 59 . 1 1 20 20 PRO CB C 13 30.360 . . 1 . . . . 20 P CB . 25619 1 60 . 1 1 21 21 GLY H H 1 9.033 . . 1 . . . . 21 G HN . 25619 1 61 . 1 1 21 21 GLY C C 13 175.700 . . 1 . . . . 21 G C . 25619 1 62 . 1 1 21 21 GLY CA C 13 45.190 . . 1 . . . . 21 G CA . 25619 1 63 . 1 1 21 21 GLY N N 15 114.400 . . 1 . . . . 21 G N . 25619 1 64 . 1 1 22 22 ASP C C 13 178.100 . . 1 . . . . 22 D C . 25619 1 65 . 1 1 22 22 ASP CA C 13 55.700 . . 1 . . . . 22 D CA . 25619 1 66 . 1 1 22 22 ASP CB C 13 40.430 . . 1 . . . . 22 D CB . 25619 1 67 . 1 1 23 23 GLU H H 1 8.917 . . 1 . . . . 23 E HN . 25619 1 68 . 1 1 23 23 GLU C C 13 179.200 . . 1 . . . . 23 E C . 25619 1 69 . 1 1 23 23 GLU CA C 13 59.920 . . 1 . . . . 23 E CA . 25619 1 70 . 1 1 23 23 GLU CB C 13 28.070 . . 1 . . . . 23 E CB . 25619 1 71 . 1 1 23 23 GLU N N 15 122.400 . . 1 . . . . 23 E N . 25619 1 72 . 1 1 24 24 GLU H H 1 8.520 . . 1 . . . . 24 E HN . 25619 1 73 . 1 1 24 24 GLU C C 13 179.300 . . 1 . . . . 24 E C . 25619 1 74 . 1 1 24 24 GLU CA C 13 59.120 . . 1 . . . . 24 E CA . 25619 1 75 . 1 1 24 24 GLU CB C 13 28.160 . . 1 . . . . 24 E CB . 25619 1 76 . 1 1 24 24 GLU N N 15 121.000 . . 1 . . . . 24 E N . 25619 1 77 . 1 1 25 25 GLU H H 1 7.919 . . 1 . . . . 25 E HN . 25619 1 78 . 1 1 25 25 GLU C C 13 178.900 . . 1 . . . . 25 E C . 25619 1 79 . 1 1 25 25 GLU CA C 13 58.860 . . 1 . . . . 25 E CA . 25619 1 80 . 1 1 25 25 GLU CB C 13 28.910 . . 1 . . . . 25 E CB . 25619 1 81 . 1 1 25 25 GLU N N 15 122.500 . . 1 . . . . 25 E N . 25619 1 82 . 1 1 26 26 THR H H 1 8.367 . . 1 . . . . 26 T HN . 25619 1 83 . 1 1 26 26 THR C C 13 176.100 . . 1 . . . . 26 T C . 25619 1 84 . 1 1 26 26 THR CA C 13 66.740 . . 1 . . . . 26 T CA . 25619 1 85 . 1 1 26 26 THR CB C 13 67.750 . . 1 . . . . 26 T CB . 25619 1 86 . 1 1 26 26 THR N N 15 118.200 . . 1 . . . . 26 T N . 25619 1 87 . 1 1 27 27 ALA H H 1 7.925 . . 1 . . . . 27 A HN . 25619 1 88 . 1 1 27 27 ALA C C 13 180.500 . . 1 . . . . 27 A C . 25619 1 89 . 1 1 27 27 ALA CA C 13 54.570 . . 1 . . . . 27 A CA . 25619 1 90 . 1 1 27 27 ALA CB C 13 16.960 . . 1 . . . . 27 A CB . 25619 1 91 . 1 1 27 27 ALA N N 15 123.300 . . 1 . . . . 27 A N . 25619 1 92 . 1 1 28 28 ALA H H 1 7.879 . . 1 . . . . 28 A HN . 25619 1 93 . 1 1 28 28 ALA C C 13 181.400 . . 1 . . . . 28 A C . 25619 1 94 . 1 1 28 28 ALA CA C 13 54.540 . . 1 . . . . 28 A CA . 25619 1 95 . 1 1 28 28 ALA CB C 13 17.120 . . 1 . . . . 28 A CB . 25619 1 96 . 1 1 28 28 ALA N N 15 122.200 . . 1 . . . . 28 A N . 25619 1 97 . 1 1 29 29 ILE C C 13 177.700 . . 1 . . . . 29 I C . 25619 1 98 . 1 1 29 29 ILE CA C 13 65.270 . . 1 . . . . 29 I CA . 25619 1 99 . 1 1 29 29 ILE CB C 13 37.200 . . 1 . . . . 29 I CB . 25619 1 100 . 1 1 30 30 GLN H H 1 8.058 . . 1 . . . . 30 Q HN . 25619 1 101 . 1 1 30 30 GLN C C 13 177.500 . . 1 . . . . 30 Q C . 25619 1 102 . 1 1 30 30 GLN CA C 13 59.290 . . 1 . . . . 30 Q CA . 25619 1 103 . 1 1 30 30 GLN CB C 13 28.480 . . 1 . . . . 30 Q CB . 25619 1 104 . 1 1 30 30 GLN N N 15 118.200 . . 1 . . . . 30 Q N . 25619 1 105 . 1 1 31 31 ALA H H 1 8.207 . . 1 . . . . 31 A HN . 25619 1 106 . 1 1 31 31 ALA C C 13 179.800 . . 1 . . . . 31 A C . 25619 1 107 . 1 1 31 31 ALA CA C 13 54.330 . . 1 . . . . 31 A CA . 25619 1 108 . 1 1 31 31 ALA CB C 13 17.170 . . 1 . . . . 31 A CB . 25619 1 109 . 1 1 31 31 ALA N N 15 120.000 . . 1 . . . . 31 A N . 25619 1 110 . 1 1 32 32 HIS H H 1 7.799 . . 1 . . . . 32 H HN . 25619 1 111 . 1 1 32 32 HIS C C 13 178.200 . . 1 . . . . 32 H C . 25619 1 112 . 1 1 32 32 HIS CA C 13 58.660 . . 1 . . . . 32 H CA . 25619 1 113 . 1 1 32 32 HIS CB C 13 29.580 . . 1 . . . . 32 H CB . 25619 1 114 . 1 1 32 32 HIS N N 15 116.200 . . 1 . . . . 32 H N . 25619 1 115 . 1 1 33 33 ILE H H 1 7.841 . . 1 . . . . 33 I HN . 25619 1 116 . 1 1 33 33 ILE C C 13 177.200 . . 1 . . . . 33 I C . 25619 1 117 . 1 1 33 33 ILE CA C 13 64.460 . . 1 . . . . 33 I CA . 25619 1 118 . 1 1 33 33 ILE CB C 13 36.470 . . 1 . . . . 33 I CB . 25619 1 119 . 1 1 33 33 ILE N N 15 118.000 . . 1 . . . . 33 I N . 25619 1 120 . 1 1 34 34 GLN H H 1 8.023 . . 1 . . . . 34 Q HN . 25619 1 121 . 1 1 34 34 GLN C C 13 176.800 . . 1 . . . . 34 Q C . 25619 1 122 . 1 1 34 34 GLN CA C 13 57.910 . . 1 . . . . 34 Q CA . 25619 1 123 . 1 1 34 34 GLN CB C 13 27.620 . . 1 . . . . 34 Q CB . 25619 1 124 . 1 1 34 34 GLN N N 15 115.300 . . 1 . . . . 34 Q N . 25619 1 125 . 1 1 35 35 GLN H H 1 7.004 . . 1 . . . . 35 Q HN . 25619 1 126 . 1 1 35 35 GLN C C 13 176.100 . . 1 . . . . 35 Q C . 25619 1 127 . 1 1 35 35 GLN CA C 13 54.520 . . 1 . . . . 35 Q CA . 25619 1 128 . 1 1 35 35 GLN CB C 13 28.430 . . 1 . . . . 35 Q CB . 25619 1 129 . 1 1 35 35 GLN N N 15 114.400 . . 1 . . . . 35 Q N . 25619 1 130 . 1 1 36 36 LEU H H 1 7.070 . . 1 . . . . 36 L HN . 25619 1 131 . 1 1 36 36 LEU C C 13 174.900 . . 1 . . . . 36 L C . 25619 1 132 . 1 1 36 36 LEU CA C 13 53.130 . . 1 . . . . 36 L CA . 25619 1 133 . 1 1 36 36 LEU CB C 13 37.700 . . 1 . . . . 36 L CB . 25619 1 134 . 1 1 36 36 LEU N N 15 125.200 . . 1 . . . . 36 L N . 25619 1 135 . 1 1 37 37 PRO C C 13 177.700 . . 1 . . . . 37 P C . 25619 1 136 . 1 1 37 37 PRO CA C 13 62.680 . . 1 . . . . 37 P CA . 25619 1 137 . 1 1 37 37 PRO CB C 13 30.730 . . 1 . . . . 37 P CB . 25619 1 138 . 1 1 38 38 SER H H 1 8.510 . . 1 . . . . 38 S HN . 25619 1 139 . 1 1 38 38 SER C C 13 174.300 . . 1 . . . . 38 S C . 25619 1 140 . 1 1 38 38 SER CA C 13 56.700 . . 1 . . . . 38 S CA . 25619 1 141 . 1 1 38 38 SER CB C 13 64.720 . . 1 . . . . 38 S CB . 25619 1 142 . 1 1 38 38 SER N N 15 116.900 . . 1 . . . . 38 S N . 25619 1 143 . 1 1 39 39 ASN H H 1 8.628 . . 1 . . . . 39 N HN . 25619 1 144 . 1 1 39 39 ASN C C 13 173.600 . . 1 . . . . 39 N C . 25619 1 145 . 1 1 39 39 ASN CA C 13 53.310 . . 1 . . . . 39 N CA . 25619 1 146 . 1 1 39 39 ASN CB C 13 38.240 . . 1 . . . . 39 N CB . 25619 1 147 . 1 1 39 39 ASN N N 15 125.300 . . 1 . . . . 39 N N . 25619 1 148 . 1 1 40 40 PHE H H 1 7.719 . . 1 . . . . 40 F HN . 25619 1 149 . 1 1 40 40 PHE C C 13 175.500 . . 1 . . . . 40 F C . 25619 1 150 . 1 1 40 40 PHE CA C 13 55.120 . . 1 . . . . 40 F CA . 25619 1 151 . 1 1 40 40 PHE CB C 13 40.880 . . 1 . . . . 40 F CB . 25619 1 152 . 1 1 40 40 PHE N N 15 116.800 . . 1 . . . . 40 F N . 25619 1 153 . 1 1 41 41 SER H H 1 8.940 . . 1 . . . . 41 S HN . 25619 1 154 . 1 1 41 41 SER C C 13 173.400 . . 1 . . . . 41 S C . 25619 1 155 . 1 1 41 41 SER CA C 13 58.210 . . 1 . . . . 41 S CA . 25619 1 156 . 1 1 41 41 SER CB C 13 63.380 . . 1 . . . . 41 S CB . 25619 1 157 . 1 1 41 41 SER N N 15 118.900 . . 1 . . . . 41 S N . 25619 1 158 . 1 1 42 42 PHE H H 1 8.218 . . 1 . . . . 42 F HN . 25619 1 159 . 1 1 42 42 PHE C C 13 173.000 . . 1 . . . . 42 F C . 25619 1 160 . 1 1 42 42 PHE CA C 13 55.110 . . 1 . . . . 42 F CA . 25619 1 161 . 1 1 42 42 PHE CB C 13 42.740 . . 1 . . . . 42 F CB . 25619 1 162 . 1 1 42 42 PHE N N 15 118.500 . . 1 . . . . 42 F N . 25619 1 163 . 1 1 43 43 GLU H H 1 8.375 . . 1 . . . . 43 E HN . 25619 1 164 . 1 1 43 43 GLU C C 13 173.300 . . 1 . . . . 43 E C . 25619 1 165 . 1 1 43 43 GLU CA C 13 53.800 . . 1 . . . . 43 E CA . 25619 1 166 . 1 1 43 43 GLU CB C 13 32.320 . . 1 . . . . 43 E CB . 25619 1 167 . 1 1 43 43 GLU N N 15 120.200 . . 1 . . . . 43 E N . 25619 1 168 . 1 1 44 44 LEU H H 1 8.599 . . 1 . . . . 44 L HN . 25619 1 169 . 1 1 44 44 LEU C C 13 174.800 . . 1 . . . . 44 L C . 25619 1 170 . 1 1 44 44 LEU CA C 13 53.640 . . 1 . . . . 44 L CA . 25619 1 171 . 1 1 44 44 LEU CB C 13 43.310 . . 1 . . . . 44 L CB . 25619 1 172 . 1 1 44 44 LEU N N 15 126.900 . . 1 . . . . 44 L N . 25619 1 173 . 1 1 45 45 LYS H H 1 8.363 . . 1 . . . . 45 K HN . 25619 1 174 . 1 1 45 45 LYS C C 13 174.200 . . 1 . . . . 45 K C . 25619 1 175 . 1 1 45 45 LYS CA C 13 54.150 . . 1 . . . . 45 K CA . 25619 1 176 . 1 1 45 45 LYS CB C 13 33.590 . . 1 . . . . 45 K CB . 25619 1 177 . 1 1 45 45 LYS N N 15 128.200 . . 1 . . . . 45 K N . 25619 1 178 . 1 1 46 46 VAL H H 1 8.635 . . 1 . . . . 46 V HN . 25619 1 179 . 1 1 46 46 VAL C C 13 175.600 . . 1 . . . . 46 V C . 25619 1 180 . 1 1 46 46 VAL CA C 13 61.880 . . 1 . . . . 46 V CA . 25619 1 181 . 1 1 46 46 VAL CB C 13 31.000 . . 1 . . . . 46 V CB . 25619 1 182 . 1 1 46 46 VAL N N 15 126.300 . . 1 . . . . 46 V N . 25619 1 183 . 1 1 47 47 VAL H H 1 9.342 . . 1 . . . . 47 V HN . 25619 1 184 . 1 1 47 47 VAL C C 13 172.800 . . 1 . . . . 47 V C . 25619 1 185 . 1 1 47 47 VAL CA C 13 58.630 . . 1 . . . . 47 V CA . 25619 1 186 . 1 1 47 47 VAL CB C 13 32.330 . . 1 . . . . 47 V CB . 25619 1 187 . 1 1 47 47 VAL N N 15 131.900 . . 1 . . . . 47 V N . 25619 1 188 . 1 1 49 49 ILE C C 13 176.100 . . 1 . . . . 49 I C . 25619 1 189 . 1 1 50 50 GLY H H 1 8.540 . . 1 . . . . 50 G HN . 25619 1 190 . 1 1 50 50 GLY C C 13 175.400 . . 1 . . . . 50 G C . 25619 1 191 . 1 1 50 50 GLY CA C 13 44.560 . . 1 . . . . 50 G CA . 25619 1 192 . 1 1 50 50 GLY N N 15 106.600 . . 1 . . . . 50 G N . 25619 1 193 . 1 1 51 51 GLU H H 1 7.601 . . 1 . . . . 51 E HN . 25619 1 194 . 1 1 51 51 GLU CA C 13 57.020 . . 1 . . . . 51 E CA . 25619 1 195 . 1 1 51 51 GLU CB C 13 30.390 . . 1 . . . . 51 E CB . 25619 1 196 . 1 1 51 51 GLU N N 15 118.600 . . 1 . . . . 51 E N . 25619 1 197 . 1 1 53 53 PRO C C 13 178.100 . . 1 . . . . 53 P C . 25619 1 198 . 1 1 53 53 PRO CA C 13 64.700 . . 1 . . . . 53 P CA . 25619 1 199 . 1 1 54 54 TYR H H 1 7.249 . . 1 . . . . 54 Y HN . 25619 1 200 . 1 1 54 54 TYR C C 13 178.400 . . 1 . . . . 54 Y C . 25619 1 201 . 1 1 54 54 TYR CA C 13 58.820 . . 1 . . . . 54 Y CA . 25619 1 202 . 1 1 54 54 TYR CB C 13 35.750 . . 1 . . . . 54 Y CB . 25619 1 203 . 1 1 54 54 TYR N N 15 115.900 . . 1 . . . . 54 Y N . 25619 1 204 . 1 1 55 55 LEU H H 1 7.210 . . 1 . . . . 55 L HN . 25619 1 205 . 1 1 55 55 LEU CA C 13 56.560 . . 1 . . . . 55 L CA . 25619 1 206 . 1 1 55 55 LEU CB C 13 41.560 . . 1 . . . . 55 L CB . 25619 1 207 . 1 1 55 55 LEU N N 15 121.900 . . 1 . . . . 55 L N . 25619 1 208 . 1 1 56 56 LEU C C 13 178.800 . . 1 . . . . 56 L C . 25619 1 209 . 1 1 57 57 GLU H H 1 6.962 . . 1 . . . . 57 E HN . 25619 1 210 . 1 1 57 57 GLU C C 13 178.800 . . 1 . . . . 57 E C . 25619 1 211 . 1 1 57 57 GLU CA C 13 57.600 . . 1 . . . . 57 E CA . 25619 1 212 . 1 1 57 57 GLU N N 15 116.000 . . 1 . . . . 57 E N . 25619 1 213 . 1 1 58 58 GLU H H 1 7.699 . . 1 . . . . 58 E HN . 25619 1 214 . 1 1 58 58 GLU C C 13 177.900 . . 1 . . . . 58 E C . 25619 1 215 . 1 1 58 58 GLU CA C 13 58.760 . . 1 . . . . 58 E CA . 25619 1 216 . 1 1 58 58 GLU CB C 13 28.610 . . 1 . . . . 58 E CB . 25619 1 217 . 1 1 58 58 GLU N N 15 121.200 . . 1 . . . . 58 E N . 25619 1 218 . 1 1 59 59 TYR H H 1 7.310 . . 1 . . . . 59 Y HN . 25619 1 219 . 1 1 59 59 TYR C C 13 173.400 . . 1 . . . . 59 Y C . 25619 1 220 . 1 1 59 59 TYR CA C 13 57.180 . . 1 . . . . 59 Y CA . 25619 1 221 . 1 1 59 59 TYR CB C 13 36.840 . . 1 . . . . 59 Y CB . 25619 1 222 . 1 1 59 59 TYR N N 15 113.100 . . 1 . . . . 59 Y N . 25619 1 223 . 1 1 60 60 LYS H H 1 7.439 . . 1 . . . . 60 K HN . 25619 1 224 . 1 1 60 60 LYS C C 13 175.100 . . 1 . . . . 60 K C . 25619 1 225 . 1 1 60 60 LYS CA C 13 56.470 . . 1 . . . . 60 K CA . 25619 1 226 . 1 1 60 60 LYS CB C 13 28.430 . . 1 . . . . 60 K CB . 25619 1 227 . 1 1 60 60 LYS N N 15 119.300 . . 1 . . . . 60 K N . 25619 1 228 . 1 1 61 61 LEU H H 1 7.585 . . 1 . . . . 61 L HN . 25619 1 229 . 1 1 61 61 LEU CA C 13 55.160 . . 1 . . . . 61 L CA . 25619 1 230 . 1 1 61 61 LEU CB C 13 42.590 . . 1 . . . . 61 L CB . 25619 1 231 . 1 1 61 61 LEU N N 15 119.100 . . 1 . . . . 61 L N . 25619 1 232 . 1 1 66 66 ALA C C 13 173.700 . . 1 . . . . 66 A C . 25619 1 233 . 1 1 66 66 ALA CA C 13 51.550 . . 1 . . . . 66 A CA . 25619 1 234 . 1 1 66 66 ALA CB C 13 22.150 . . 1 . . . . 66 A CB . 25619 1 235 . 1 1 67 67 LEU H H 1 9.635 . . 1 . . . . 67 L HN . 25619 1 236 . 1 1 67 67 LEU C C 13 174.400 . . 1 . . . . 67 L C . 25619 1 237 . 1 1 67 67 LEU CA C 13 52.630 . . 1 . . . . 67 L CA . 25619 1 238 . 1 1 67 67 LEU CB C 13 44.860 . . 1 . . . . 67 L CB . 25619 1 239 . 1 1 67 67 LEU N N 15 126.800 . . 1 . . . . 67 L N . 25619 1 240 . 1 1 68 68 ILE H H 1 9.871 . . 1 . . . . 68 I HN . 25619 1 241 . 1 1 68 68 ILE C C 13 175.600 . . 1 . . . . 68 I C . 25619 1 242 . 1 1 68 68 ILE CA C 13 58.800 . . 1 . . . . 68 I CA . 25619 1 243 . 1 1 68 68 ILE CB C 13 39.260 . . 1 . . . . 68 I CB . 25619 1 244 . 1 1 68 68 ILE N N 15 126.800 . . 1 . . . . 68 I N . 25619 1 245 . 1 1 69 69 LYS H H 1 8.847 . . 1 . . . . 69 K HN . 25619 1 246 . 1 1 69 69 LYS C C 13 174.400 . . 1 . . . . 69 K C . 25619 1 247 . 1 1 69 69 LYS CA C 13 54.960 . . 1 . . . . 69 K CA . 25619 1 248 . 1 1 69 69 LYS CB C 13 30.990 . . 1 . . . . 69 K CB . 25619 1 249 . 1 1 69 69 LYS N N 15 131.100 . . 1 . . . . 69 K N . 25619 1 250 . 1 1 70 70 VAL H H 1 8.181 . . 1 . . . . 70 V HN . 25619 1 251 . 1 1 70 70 VAL C C 13 175.500 . . 1 . . . . 70 V C . 25619 1 252 . 1 1 70 70 VAL CA C 13 62.670 . . 1 . . . . 70 V CA . 25619 1 253 . 1 1 70 70 VAL CB C 13 31.760 . . 1 . . . . 70 V CB . 25619 1 254 . 1 1 70 70 VAL N N 15 123.800 . . 1 . . . . 70 V N . 25619 1 255 . 1 1 72 72 PRO C C 13 175.600 . . 1 . . . . 72 P C . 25619 1 256 . 1 1 72 72 PRO CA C 13 61.770 . . 1 . . . . 72 P CA . 25619 1 257 . 1 1 72 72 PRO CB C 13 33.090 . . 1 . . . . 72 P CB . 25619 1 258 . 1 1 73 73 GLU H H 1 8.398 . . 1 . . . . 73 E HN . 25619 1 259 . 1 1 73 73 GLU C C 13 174.700 . . 1 . . . . 73 E C . 25619 1 260 . 1 1 73 73 GLU CA C 13 55.590 . . 1 . . . . 73 E CA . 25619 1 261 . 1 1 73 73 GLU CB C 13 27.510 . . 1 . . . . 73 E CB . 25619 1 262 . 1 1 73 73 GLU N N 15 120.900 . . 1 . . . . 73 E N . 25619 1 263 . 1 1 74 74 PRO C C 13 175.200 . . 1 . . . . 74 P C . 25619 1 264 . 1 1 74 74 PRO CA C 13 61.000 . . 1 . . . . 74 P CA . 25619 1 265 . 1 1 74 74 PRO CB C 13 33.750 . . 1 . . . . 74 P CB . 25619 1 266 . 1 1 75 75 ARG H H 1 8.315 . . 1 . . . . 75 R HN . 25619 1 267 . 1 1 75 75 ARG C C 13 176.700 . . 1 . . . . 75 R C . 25619 1 268 . 1 1 75 75 ARG CA C 13 55.940 . . 1 . . . . 75 R CA . 25619 1 269 . 1 1 75 75 ARG CB C 13 29.950 . . 1 . . . . 75 R CB . 25619 1 270 . 1 1 75 75 ARG N N 15 122.100 . . 1 . . . . 75 R N . 25619 1 271 . 1 1 76 76 GLN H H 1 7.787 . . 1 . . . . 76 Q HN . 25619 1 272 . 1 1 76 76 GLN C C 13 173.800 . . 1 . . . . 76 Q C . 25619 1 273 . 1 1 76 76 GLN CA C 13 54.920 . . 1 . . . . 76 Q CA . 25619 1 274 . 1 1 76 76 GLN CB C 13 33.910 . . 1 . . . . 76 Q CB . 25619 1 275 . 1 1 76 76 GLN N N 15 122.000 . . 1 . . . . 76 Q N . 25619 1 276 . 1 1 77 77 THR H H 1 8.613 . . 1 . . . . 77 T HN . 25619 1 277 . 1 1 77 77 THR C C 13 173.100 . . 1 . . . . 77 T C . 25619 1 278 . 1 1 77 77 THR CA C 13 61.980 . . 1 . . . . 77 T CA . 25619 1 279 . 1 1 77 77 THR CB C 13 69.670 . . 1 . . . . 77 T CB . 25619 1 280 . 1 1 77 77 THR N N 15 121.400 . . 1 . . . . 77 T N . 25619 1 281 . 1 1 78 78 LEU H H 1 9.559 . . 1 . . . . 78 L HN . 25619 1 282 . 1 1 78 78 LEU C C 13 174.300 . . 1 . . . . 78 L C . 25619 1 283 . 1 1 78 78 LEU CA C 13 52.950 . . 1 . . . . 78 L CA . 25619 1 284 . 1 1 78 78 LEU CB C 13 42.550 . . 1 . . . . 78 L CB . 25619 1 285 . 1 1 78 78 LEU N N 15 129.800 . . 1 . . . . 78 L N . 25619 1 286 . 1 1 79 79 ALA H H 1 8.932 . . 1 . . . . 79 A HN . 25619 1 287 . 1 1 79 79 ALA C C 13 177.100 . . 1 . . . . 79 A C . 25619 1 288 . 1 1 79 79 ALA CA C 13 50.320 . . 1 . . . . 79 A CA . 25619 1 289 . 1 1 79 79 ALA CB C 13 22.100 . . 1 . . . . 79 A CB . 25619 1 290 . 1 1 79 79 ALA N N 15 125.200 . . 1 . . . . 79 A N . 25619 1 291 . 1 1 80 80 GLY H H 1 8.389 . . 1 . . . . 80 G HN . 25619 1 292 . 1 1 80 80 GLY CA C 13 43.450 . . 1 . . . . 80 G CA . 25619 1 293 . 1 1 80 80 GLY N N 15 105.800 . . 1 . . . . 80 G N . 25619 1 294 . 1 1 87 87 VAL CA C 13 66.750 . . 1 . . . . 87 V CA . 25619 1 295 . 1 1 88 88 ASP H H 1 8.032 . . 1 . . . . 88 D HN . 25619 1 296 . 1 1 88 88 ASP CA C 13 57.080 . . 1 . . . . 88 D CA . 25619 1 297 . 1 1 88 88 ASP CB C 13 39.010 . . 1 . . . . 88 D CB . 25619 1 298 . 1 1 88 88 ASP N N 15 118.900 . . 1 . . . . 88 D N . 25619 1 299 . 1 1 89 89 TYR C C 13 176.800 . . 1 . . . . 89 Y C . 25619 1 300 . 1 1 89 89 TYR CA C 13 60.310 . . 1 . . . . 89 Y CA . 25619 1 301 . 1 1 89 89 TYR CB C 13 37.520 . . 1 . . . . 89 Y CB . 25619 1 302 . 1 1 90 90 TRP H H 1 8.044 . . 1 . . . . 90 W HN . 25619 1 303 . 1 1 90 90 TRP C C 13 177.400 . . 1 . . . . 90 W C . 25619 1 304 . 1 1 90 90 TRP CA C 13 59.250 . . 1 . . . . 90 W CA . 25619 1 305 . 1 1 90 90 TRP CB C 13 28.200 . . 1 . . . . 90 W CB . 25619 1 306 . 1 1 90 90 TRP N N 15 118.400 . . 1 . . . . 90 W N . 25619 1 307 . 1 1 91 91 TRP H H 1 8.908 . . 1 . . . . 91 W HN . 25619 1 308 . 1 1 91 91 TRP C C 13 174.500 . . 1 . . . . 91 W C . 25619 1 309 . 1 1 91 91 TRP CA C 13 62.580 . . 1 . . . . 91 W CA . 25619 1 310 . 1 1 91 91 TRP CB C 13 25.380 . . 1 . . . . 91 W CB . 25619 1 311 . 1 1 91 91 TRP N N 15 121.700 . . 1 . . . . 91 W N . 25619 1 312 . 1 1 92 92 PRO C C 13 180.100 . . 1 . . . . 92 P C . 25619 1 313 . 1 1 92 92 PRO CA C 13 65.220 . . 1 . . . . 92 P CA . 25619 1 314 . 1 1 93 93 ARG H H 1 6.930 . . 1 . . . . 93 R HN . 25619 1 315 . 1 1 93 93 ARG C C 13 179.500 . . 1 . . . . 93 R C . 25619 1 316 . 1 1 93 93 ARG CA C 13 58.740 . . 1 . . . . 93 R CA . 25619 1 317 . 1 1 93 93 ARG CB C 13 27.450 . . 1 . . . . 93 R CB . 25619 1 318 . 1 1 93 93 ARG N N 15 119.200 . . 1 . . . . 93 R N . 25619 1 319 . 1 1 94 94 TRP H H 1 8.685 . . 1 . . . . 94 W HN . 25619 1 320 . 1 1 94 94 TRP C C 13 178.800 . . 1 . . . . 94 W C . 25619 1 321 . 1 1 94 94 TRP CA C 13 57.220 . . 1 . . . . 94 W CA . 25619 1 322 . 1 1 94 94 TRP CB C 13 27.620 . . 1 . . . . 94 W CB . 25619 1 323 . 1 1 94 94 TRP N N 15 123.400 . . 1 . . . . 94 W N . 25619 1 324 . 1 1 95 95 GLN H H 1 7.977 . . 1 . . . . 95 Q HN . 25619 1 325 . 1 1 95 95 GLN C C 13 178.200 . . 1 . . . . 95 Q C . 25619 1 326 . 1 1 95 95 GLN CA C 13 57.870 . . 1 . . . . 95 Q CA . 25619 1 327 . 1 1 95 95 GLN CB C 13 27.780 . . 1 . . . . 95 Q CB . 25619 1 328 . 1 1 95 95 GLN N N 15 115.500 . . 1 . . . . 95 Q N . 25619 1 329 . 1 1 96 96 ARG H H 1 7.252 . . 1 . . . . 96 R HN . 25619 1 330 . 1 1 96 96 ARG C C 13 178.000 . . 1 . . . . 96 R C . 25619 1 331 . 1 1 96 96 ARG CA C 13 57.890 . . 1 . . . . 96 R CA . 25619 1 332 . 1 1 96 96 ARG CB C 13 28.970 . . 1 . . . . 96 R CB . 25619 1 333 . 1 1 96 96 ARG N N 15 118.400 . . 1 . . . . 96 R N . 25619 1 334 . 1 1 97 97 GLU H H 1 7.928 . . 1 . . . . 97 E HN . 25619 1 335 . 1 1 97 97 GLU C C 13 178.900 . . 1 . . . . 97 E C . 25619 1 336 . 1 1 97 97 GLU CA C 13 58.220 . . 1 . . . . 97 E CA . 25619 1 337 . 1 1 97 97 GLU CB C 13 29.150 . . 1 . . . . 97 E CB . 25619 1 338 . 1 1 97 97 GLU N N 15 119.700 . . 1 . . . . 97 E N . 25619 1 339 . 1 1 98 98 VAL H H 1 7.566 . . 1 . . . . 98 V HN . 25619 1 340 . 1 1 98 98 VAL C C 13 176.500 . . 1 . . . . 98 V C . 25619 1 341 . 1 1 98 98 VAL CA C 13 63.550 . . 1 . . . . 98 V CA . 25619 1 342 . 1 1 98 98 VAL CB C 13 30.950 . . 1 . . . . 98 V CB . 25619 1 343 . 1 1 98 98 VAL N N 15 117.800 . . 1 . . . . 98 V N . 25619 1 344 . 1 1 99 99 ALA H H 1 7.504 . . 1 . . . . 99 A HN . 25619 1 345 . 1 1 99 99 ALA C C 13 178.300 . . 1 . . . . 99 A C . 25619 1 346 . 1 1 99 99 ALA CA C 13 52.730 . . 1 . . . . 99 A CA . 25619 1 347 . 1 1 99 99 ALA CB C 13 18.190 . . 1 . . . . 99 A CB . 25619 1 348 . 1 1 99 99 ALA N N 15 122.900 . . 1 . . . . 99 A N . 25619 1 349 . 1 1 100 100 LEU H H 1 7.763 . . 1 . . . . 100 L HN . 25619 1 350 . 1 1 100 100 LEU C C 13 177.400 . . 1 . . . . 100 L C . 25619 1 351 . 1 1 100 100 LEU CA C 13 55.580 . . 1 . . . . 100 L CA . 25619 1 352 . 1 1 100 100 LEU CB C 13 40.870 . . 1 . . . . 100 L CB . 25619 1 353 . 1 1 100 100 LEU N N 15 119.700 . . 1 . . . . 100 L N . 25619 1 354 . 1 1 101 101 ASP H H 1 7.889 . . 1 . . . . 101 D HN . 25619 1 355 . 1 1 101 101 ASP C C 13 175.800 . . 1 . . . . 101 D C . 25619 1 356 . 1 1 101 101 ASP CA C 13 53.870 . . 1 . . . . 101 D CA . 25619 1 357 . 1 1 101 101 ASP CB C 13 40.560 . . 1 . . . . 101 D CB . 25619 1 358 . 1 1 101 101 ASP N N 15 119.700 . . 1 . . . . 101 D N . 25619 1 359 . 1 1 102 102 TYR H H 1 7.775 . . 1 . . . . 102 Y HN . 25619 1 360 . 1 1 102 102 TYR C C 13 175.500 . . 1 . . . . 102 Y C . 25619 1 361 . 1 1 102 102 TYR CA C 13 57.880 . . 1 . . . . 102 Y CA . 25619 1 362 . 1 1 102 102 TYR CB C 13 38.010 . . 1 . . . . 102 Y CB . 25619 1 363 . 1 1 102 102 TYR N N 15 121.000 . . 1 . . . . 102 Y N . 25619 1 364 . 1 1 103 103 LYS H H 1 7.913 . . 1 . . . . 103 K HN . 25619 1 365 . 1 1 103 103 LYS C C 13 175.700 . . 1 . . . . 103 K C . 25619 1 366 . 1 1 103 103 LYS CA C 13 55.440 . . 1 . . . . 103 K CA . 25619 1 367 . 1 1 103 103 LYS CB C 13 32.470 . . 1 . . . . 103 K CB . 25619 1 368 . 1 1 103 103 LYS N N 15 124.600 . . 1 . . . . 103 K N . 25619 1 369 . 1 1 104 104 ASP H H 1 8.244 . . 1 . . . . 104 D HN . 25619 1 370 . 1 1 104 104 ASP C C 13 176.100 . . 1 . . . . 104 D C . 25619 1 371 . 1 1 104 104 ASP CA C 13 53.980 . . 1 . . . . 104 D CA . 25619 1 372 . 1 1 104 104 ASP CB C 13 40.790 . . 1 . . . . 104 D CB . 25619 1 373 . 1 1 104 104 ASP N N 15 122.900 . . 1 . . . . 104 D N . 25619 1 stop_ save_