data_52647 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52647 _Entry.Title ; complex DdvANt with DdvS sigma 2 domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-10-21 _Entry.Accession_date 2024-10-21 _Entry.Last_release_date 2024-10-21 _Entry.Original_release_date 2024-10-21 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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 D. Pantoja-Uceda . . . . 52647 2 S. Padmanabhan . . . . 52647 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52647 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 186 52647 '15N chemical shifts' 60 52647 '1H chemical shifts' 77 52647 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2025-01-09 . original BMRB . 52647 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 34890 'assignment of the N-terminal cytoplasmic domain, DdvANt' 52647 BMRB 52646 'assignment of DdvANt cComplex with DdvS sigma 4 domain' 52647 PDB 8RLZ 'structure of the N-terminal cytoplasmic domain, DdvANt' 52647 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52647 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39454004 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural basis for regulation of a CBASS-CRISPR-Cas defense island by a transmembrane anti-sigma factor and its ECF sigma partner ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Adv.' _Citation.Journal_name_full 'Science Advances' _Citation.Journal_volume 10 _Citation.Journal_issue 43 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2375-2548 _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 eadp1053 _Citation.Page_last eadp1053 _Citation.Year 2024 _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 Diego Bernal-Bernal D. . . . 52647 1 2 David Pantoja-Uceda D. . . . 52647 1 3 'Jorge Pedro' Lopez-Alonso J. P. . . 52647 1 4 Alfonso Lopez-Rojo A. . . . 52647 1 5 'Jose Antonio' Lopez-Ruiz J. A. . . 52647 1 6 Marisa Galbis-Martinez M. . . . 52647 1 7 Borja Ochoa-Lizarralde B. . . . 52647 1 8 Igor Tascon I. . . . 52647 1 9 Montserrat Elias-Arnanz M. . . . 52647 1 10 Iban Ubarretxena-Belandia I. . . . 52647 1 11 S. Padmanabhan S. . . . 52647 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52647 _Assembly.ID 1 _Assembly.Name 'DdvANt-DdvS sigma 2' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 unit_1 1 $entity_1 . . yes native no no . . . 52647 1 2 unit_2 2 $entity_2 . . no native no no . . . 52647 1 3 unit_3 3 $entity_ZN . . no native no no . . . 52647 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 CYS 26 26 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 52647 1 2 coordination single . 1 . 1 HIS 48 48 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 52647 1 3 coordination single . 1 . 1 CYS 52 52 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 52647 1 4 coordination single . 1 . 1 CYS 55 55 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 52647 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52647 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GSSHHHHHHSSGLVPRGSHM MSSSPCDQLQSFADGDLPPM EAQAFGQHLADCEKCQVELT RLLQLDQLGRGYIERHGPVD IPWHALPRNR ; _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 90 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10068.254 _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 -19 GLY . 52647 1 2 -18 SER . 52647 1 3 -17 SER . 52647 1 4 -16 HIS . 52647 1 5 -15 HIS . 52647 1 6 -14 HIS . 52647 1 7 -13 HIS . 52647 1 8 -12 HIS . 52647 1 9 -11 HIS . 52647 1 10 -10 SER . 52647 1 11 -9 SER . 52647 1 12 -8 GLY . 52647 1 13 -7 LEU . 52647 1 14 -6 VAL . 52647 1 15 -5 PRO . 52647 1 16 -4 ARG . 52647 1 17 -3 GLY . 52647 1 18 -2 SER . 52647 1 19 -1 HIS . 52647 1 20 0 MET . 52647 1 21 1 MET . 52647 1 22 2 SER . 52647 1 23 3 SER . 52647 1 24 4 SER . 52647 1 25 5 PRO . 52647 1 26 6 CYS . 52647 1 27 7 ASP . 52647 1 28 8 GLN . 52647 1 29 9 LEU . 52647 1 30 10 GLN . 52647 1 31 11 SER . 52647 1 32 12 PHE . 52647 1 33 13 ALA . 52647 1 34 14 ASP . 52647 1 35 15 GLY . 52647 1 36 16 ASP . 52647 1 37 17 LEU . 52647 1 38 18 PRO . 52647 1 39 19 PRO . 52647 1 40 20 MET . 52647 1 41 21 GLU . 52647 1 42 22 ALA . 52647 1 43 23 GLN . 52647 1 44 24 ALA . 52647 1 45 25 PHE . 52647 1 46 26 GLY . 52647 1 47 27 GLN . 52647 1 48 28 HIS . 52647 1 49 29 LEU . 52647 1 50 30 ALA . 52647 1 51 31 ASP . 52647 1 52 32 CYS . 52647 1 53 33 GLU . 52647 1 54 34 LYS . 52647 1 55 35 CYS . 52647 1 56 36 GLN . 52647 1 57 37 VAL . 52647 1 58 38 GLU . 52647 1 59 39 LEU . 52647 1 60 40 THR . 52647 1 61 41 ARG . 52647 1 62 42 LEU . 52647 1 63 43 LEU . 52647 1 64 44 GLN . 52647 1 65 45 LEU . 52647 1 66 46 ASP . 52647 1 67 47 GLN . 52647 1 68 48 LEU . 52647 1 69 49 GLY . 52647 1 70 50 ARG . 52647 1 71 51 GLY . 52647 1 72 52 TYR . 52647 1 73 53 ILE . 52647 1 74 54 GLU . 52647 1 75 55 ARG . 52647 1 76 56 HIS . 52647 1 77 57 GLY . 52647 1 78 58 PRO . 52647 1 79 59 VAL . 52647 1 80 60 ASP . 52647 1 81 61 ILE . 52647 1 82 62 PRO . 52647 1 83 63 TRP . 52647 1 84 64 HIS . 52647 1 85 65 ALA . 52647 1 86 66 LEU . 52647 1 87 67 PRO . 52647 1 88 68 ARG . 52647 1 89 69 ASN . 52647 1 90 70 ARG . 52647 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 . GLY 1 1 52647 1 . SER 2 2 52647 1 . SER 3 3 52647 1 . HIS 4 4 52647 1 . HIS 5 5 52647 1 . HIS 6 6 52647 1 . HIS 7 7 52647 1 . HIS 8 8 52647 1 . HIS 9 9 52647 1 . SER 10 10 52647 1 . SER 11 11 52647 1 . GLY 12 12 52647 1 . LEU 13 13 52647 1 . VAL 14 14 52647 1 . PRO 15 15 52647 1 . ARG 16 16 52647 1 . GLY 17 17 52647 1 . SER 18 18 52647 1 . HIS 19 19 52647 1 . MET 20 20 52647 1 . MET 21 21 52647 1 . SER 22 22 52647 1 . SER 23 23 52647 1 . SER 24 24 52647 1 . PRO 25 25 52647 1 . CYS 26 26 52647 1 . ASP 27 27 52647 1 . GLN 28 28 52647 1 . LEU 29 29 52647 1 . GLN 30 30 52647 1 . SER 31 31 52647 1 . PHE 32 32 52647 1 . ALA 33 33 52647 1 . ASP 34 34 52647 1 . GLY 35 35 52647 1 . ASP 36 36 52647 1 . LEU 37 37 52647 1 . PRO 38 38 52647 1 . PRO 39 39 52647 1 . MET 40 40 52647 1 . GLU 41 41 52647 1 . ALA 42 42 52647 1 . GLN 43 43 52647 1 . ALA 44 44 52647 1 . PHE 45 45 52647 1 . GLY 46 46 52647 1 . GLN 47 47 52647 1 . HIS 48 48 52647 1 . LEU 49 49 52647 1 . ALA 50 50 52647 1 . ASP 51 51 52647 1 . CYS 52 52 52647 1 . GLU 53 53 52647 1 . LYS 54 54 52647 1 . CYS 55 55 52647 1 . GLN 56 56 52647 1 . VAL 57 57 52647 1 . GLU 58 58 52647 1 . LEU 59 59 52647 1 . THR 60 60 52647 1 . ARG 61 61 52647 1 . LEU 62 62 52647 1 . LEU 63 63 52647 1 . GLN 64 64 52647 1 . LEU 65 65 52647 1 . ASP 66 66 52647 1 . GLN 67 67 52647 1 . LEU 68 68 52647 1 . GLY 69 69 52647 1 . ARG 70 70 52647 1 . GLY 71 71 52647 1 . TYR 72 72 52647 1 . ILE 73 73 52647 1 . GLU 74 74 52647 1 . ARG 75 75 52647 1 . HIS 76 76 52647 1 . GLY 77 77 52647 1 . PRO 78 78 52647 1 . VAL 79 79 52647 1 . ASP 80 80 52647 1 . ILE 81 81 52647 1 . PRO 82 82 52647 1 . TRP 83 83 52647 1 . HIS 84 84 52647 1 . ALA 85 85 52647 1 . LEU 86 86 52647 1 . PRO 87 87 52647 1 . ARG 88 88 52647 1 . ASN 89 89 52647 1 . ARG 90 90 52647 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 52647 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; MTSAGETVASNFDEWHERYY GRLMPTAEKLCRGAVGIDPK DLVQETLLRFIEHYEAAPSE PKDGPAEGWLIKVMTHHFYD LIRGAMGRKKAE ; _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 92 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 52647 2 2 . THR . 52647 2 3 . SER . 52647 2 4 . ALA . 52647 2 5 . GLY . 52647 2 6 . GLU . 52647 2 7 . THR . 52647 2 8 . VAL . 52647 2 9 . ALA . 52647 2 10 . SER . 52647 2 11 . ASN . 52647 2 12 . PHE . 52647 2 13 . ASP . 52647 2 14 . GLU . 52647 2 15 . TRP . 52647 2 16 . HIS . 52647 2 17 . GLU . 52647 2 18 . ARG . 52647 2 19 . TYR . 52647 2 20 . TYR . 52647 2 21 . GLY . 52647 2 22 . ARG . 52647 2 23 . LEU . 52647 2 24 . MET . 52647 2 25 . PRO . 52647 2 26 . THR . 52647 2 27 . ALA . 52647 2 28 . GLU . 52647 2 29 . LYS . 52647 2 30 . LEU . 52647 2 31 . CYS . 52647 2 32 . ARG . 52647 2 33 . GLY . 52647 2 34 . ALA . 52647 2 35 . VAL . 52647 2 36 . GLY . 52647 2 37 . ILE . 52647 2 38 . ASP . 52647 2 39 . PRO . 52647 2 40 . LYS . 52647 2 41 . ASP . 52647 2 42 . LEU . 52647 2 43 . VAL . 52647 2 44 . GLN . 52647 2 45 . GLU . 52647 2 46 . THR . 52647 2 47 . LEU . 52647 2 48 . LEU . 52647 2 49 . ARG . 52647 2 50 . PHE . 52647 2 51 . ILE . 52647 2 52 . GLU . 52647 2 53 . HIS . 52647 2 54 . TYR . 52647 2 55 . GLU . 52647 2 56 . ALA . 52647 2 57 . ALA . 52647 2 58 . PRO . 52647 2 59 . SER . 52647 2 60 . GLU . 52647 2 61 . PRO . 52647 2 62 . LYS . 52647 2 63 . ASP . 52647 2 64 . GLY . 52647 2 65 . PRO . 52647 2 66 . ALA . 52647 2 67 . GLU . 52647 2 68 . GLY . 52647 2 69 . TRP . 52647 2 70 . LEU . 52647 2 71 . ILE . 52647 2 72 . LYS . 52647 2 73 . VAL . 52647 2 74 . MET . 52647 2 75 . THR . 52647 2 76 . HIS . 52647 2 77 . HIS . 52647 2 78 . PHE . 52647 2 79 . TYR . 52647 2 80 . ASP . 52647 2 81 . LEU . 52647 2 82 . ILE . 52647 2 83 . ARG . 52647 2 84 . GLY . 52647 2 85 . ALA . 52647 2 86 . MET . 52647 2 87 . GLY . 52647 2 88 . ARG . 52647 2 89 . LYS . 52647 2 90 . LYS . 52647 2 91 . ALA . 52647 2 92 . GLU . 52647 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 . MET 1 1 52647 2 . THR 2 2 52647 2 . SER 3 3 52647 2 . ALA 4 4 52647 2 . GLY 5 5 52647 2 . GLU 6 6 52647 2 . THR 7 7 52647 2 . VAL 8 8 52647 2 . ALA 9 9 52647 2 . SER 10 10 52647 2 . ASN 11 11 52647 2 . PHE 12 12 52647 2 . ASP 13 13 52647 2 . GLU 14 14 52647 2 . TRP 15 15 52647 2 . HIS 16 16 52647 2 . GLU 17 17 52647 2 . ARG 18 18 52647 2 . TYR 19 19 52647 2 . TYR 20 20 52647 2 . GLY 21 21 52647 2 . ARG 22 22 52647 2 . LEU 23 23 52647 2 . MET 24 24 52647 2 . PRO 25 25 52647 2 . THR 26 26 52647 2 . ALA 27 27 52647 2 . GLU 28 28 52647 2 . LYS 29 29 52647 2 . LEU 30 30 52647 2 . CYS 31 31 52647 2 . ARG 32 32 52647 2 . GLY 33 33 52647 2 . ALA 34 34 52647 2 . VAL 35 35 52647 2 . GLY 36 36 52647 2 . ILE 37 37 52647 2 . ASP 38 38 52647 2 . PRO 39 39 52647 2 . LYS 40 40 52647 2 . ASP 41 41 52647 2 . LEU 42 42 52647 2 . VAL 43 43 52647 2 . GLN 44 44 52647 2 . GLU 45 45 52647 2 . THR 46 46 52647 2 . LEU 47 47 52647 2 . LEU 48 48 52647 2 . ARG 49 49 52647 2 . PHE 50 50 52647 2 . ILE 51 51 52647 2 . GLU 52 52 52647 2 . HIS 53 53 52647 2 . TYR 54 54 52647 2 . GLU 55 55 52647 2 . ALA 56 56 52647 2 . ALA 57 57 52647 2 . PRO 58 58 52647 2 . SER 59 59 52647 2 . GLU 60 60 52647 2 . PRO 61 61 52647 2 . LYS 62 62 52647 2 . ASP 63 63 52647 2 . GLY 64 64 52647 2 . PRO 65 65 52647 2 . ALA 66 66 52647 2 . GLU 67 67 52647 2 . GLY 68 68 52647 2 . TRP 69 69 52647 2 . LEU 70 70 52647 2 . ILE 71 71 52647 2 . LYS 72 72 52647 2 . VAL 73 73 52647 2 . MET 74 74 52647 2 . THR 75 75 52647 2 . HIS 76 76 52647 2 . HIS 77 77 52647 2 . PHE 78 78 52647 2 . TYR 79 79 52647 2 . ASP 80 80 52647 2 . LEU 81 81 52647 2 . ILE 82 82 52647 2 . ARG 83 83 52647 2 . GLY 84 84 52647 2 . ALA 85 85 52647 2 . MET 86 86 52647 2 . GLY 87 87 52647 2 . ARG 88 88 52647 2 . LYS 89 89 52647 2 . LYS 90 90 52647 2 . ALA 91 91 52647 2 . GLU 92 92 52647 2 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 52647 _Entity.ID 3 _Entity.BMRB_code ZN _Entity.Name entity_ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 52647 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 52647 3 ZN 'Three letter code' 52647 3 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 1 ZN $chem_comp_ZN 52647 3 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52647 _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 $entity_1 . 34 organism . 'Myxococcus xanthus' 'Myxococcus xanthus' . . Bacteria . Myxococcus xanthus DK1050 . . . . . . . . . . I5Q59_35855 . 52647 1 2 2 $entity_2 . 34 organism . 'Myxococcus xanthus' 'Myxococcus xanthus' . . Bacteria . Myxococcus xanthus . . . . . . . . . . . . . 52647 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52647 _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 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . . . . . . . plasmid . . pKT25 . . . 52647 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . . . . . . . plasmid . . pUT18C . . . 52647 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 52647 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 52647 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 52647 ZN [Zn++] SMILES CACTVS 3.341 52647 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 52647 ZN [Zn+2] SMILES ACDLabs 10.04 52647 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 52647 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52647 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 52647 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52647 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 52647 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52647 _Sample.ID 1 _Sample.Name DdvANt-DdvS_sigma2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.7 mM [U-13C; U-15N] DdvANt, 100 mM sodium chloride, 20 mM Tris, 2 mM beta-mercaptoethanol, 0.05 % sodium azide, 90% H2O/10% D2O + 0.7M natural abundance DdvS_sigma2 ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 DdvANt '[U-13C; U-15N]' . . 1 $entity_1 . . 0.7 . . mM . . . . 52647 1 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52647 1 3 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 52647 1 4 beta-mercaptoethanol 'natural abundance' . . . . . . 2 . . mM . . . . 52647 1 5 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 52647 1 6 DdvS_sigma2 'natural abundance' . . 2 $entity_2 . . 0.7 . . mM . . . . 52647 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 52647 _Sample_condition_list.ID 1 _Sample_condition_list.Name conditions_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' 100 . mM 52647 1 pH 7.0 . pH 52647 1 pressure 1 . atm 52647 1 temperature 298 . K 52647 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52647 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52647 1 processing . 52647 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52647 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52647 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52647 _Software.ID 3 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52647 3 'data analysis' . 52647 3 'peak picking' . 52647 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52647 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name spectrometer_1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52647 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52647 1 2 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52647 1 3 '2D 1H-15N HSQC BEST TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52647 1 4 '3D HNCO BEST TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52647 1 5 '3D HNCA BEST TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52647 1 6 '3D CBCA(CO) BEST TROSYNH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52647 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52647 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name reference_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 0.000 internal indirect 0.251449530 . . . . . 52647 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 52647 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 52647 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52647 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_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 $chem_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 HSQC' . . . 52647 1 2 '2D 1H-13C HSQC' . . . 52647 1 3 '2D 1H-15N HSQC BEST TROSY' . . . 52647 1 4 '3D HNCO BEST TROSY' . . . 52647 1 5 '3D HNCA BEST TROSY' . . . 52647 1 6 '3D CBCA(CO) BEST TROSYNH' . . . 52647 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52647 1 2 $software_2 . . 52647 1 3 $software_3 . . 52647 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 21 21 MET C C 13 175.731 0.400 . 1 . . . . . 1 MET C . 52647 1 2 . 1 . 1 21 21 MET CA C 13 55.618 0.400 . 1 . . . . . 1 MET CA . 52647 1 3 . 1 . 1 21 21 MET CB C 13 32.873 0.400 . 1 . . . . . 1 MET CB . 52647 1 4 . 1 . 1 21 21 MET CG C 13 29.268 0.400 . 1 . . . . . 1 MET CG . 52647 1 5 . 1 . 1 22 22 SER H H 1 8.409 0.020 . 1 . . . . . 2 SER H . 52647 1 6 . 1 . 1 22 22 SER C C 13 174.242 0.400 . 1 . . . . . 2 SER C . 52647 1 7 . 1 . 1 22 22 SER CA C 13 58.008 0.400 . 1 . . . . . 2 SER CA . 52647 1 8 . 1 . 1 22 22 SER CB C 13 63.881 0.400 . 1 . . . . . 2 SER CB . 52647 1 9 . 1 . 1 22 22 SER N N 15 117.880 0.400 . 1 . . . . . 2 SER N . 52647 1 10 . 1 . 1 23 23 SER H H 1 8.348 0.020 . 1 . . . . . 3 SER H . 52647 1 11 . 1 . 1 23 23 SER HA H 1 4.833 0.020 . 1 . . . . . 3 SER HA . 52647 1 12 . 1 . 1 23 23 SER C C 13 173.814 0.400 . 1 . . . . . 3 SER C . 52647 1 13 . 1 . 1 23 23 SER CA C 13 58.299 0.400 . 1 . . . . . 3 SER CA . 52647 1 14 . 1 . 1 23 23 SER N N 15 117.880 0.400 . 1 . . . . . 3 SER N . 52647 1 15 . 1 . 1 24 24 SER H H 1 8.349 0.020 . 1 . . . . . 4 SER H . 52647 1 16 . 1 . 1 24 24 SER CA C 13 55.464 0.400 . 1 . . . . . 4 SER CA . 52647 1 17 . 1 . 1 24 24 SER N N 15 117.994 0.400 . 1 . . . . . 4 SER N . 52647 1 18 . 1 . 1 25 25 PRO C C 13 177.141 0.400 . 1 . . . . . 5 PRO C . 52647 1 19 . 1 . 1 25 25 PRO CA C 13 64.657 0.400 . 1 . . . . . 5 PRO CA . 52647 1 20 . 1 . 1 25 25 PRO CB C 13 30.555 0.400 . 1 . . . . . 5 PRO CB . 52647 1 21 . 1 . 1 26 26 CYS H H 1 7.207 0.020 . 1 . . . . . 6 CYS H . 52647 1 22 . 1 . 1 26 26 CYS HA H 1 3.046 0.020 . 1 . . . . . 6 CYS HA . 52647 1 23 . 1 . 1 26 26 CYS C C 13 177.863 0.400 . 1 . . . . . 6 CYS C . 52647 1 24 . 1 . 1 26 26 CYS CA C 13 61.749 0.400 . 1 . . . . . 6 CYS CA . 52647 1 25 . 1 . 1 26 26 CYS CB C 13 29.388 0.400 . 1 . . . . . 6 CYS CB . 52647 1 26 . 1 . 1 26 26 CYS N N 15 115.129 0.400 . 1 . . . . . 6 CYS N . 52647 1 27 . 1 . 1 27 27 ASP H H 1 7.656 0.020 . 1 . . . . . 7 ASP H . 52647 1 28 . 1 . 1 27 27 ASP HA H 1 4.336 0.020 . 1 . . . . . 7 ASP HA . 52647 1 29 . 1 . 1 27 27 ASP C C 13 177.620 0.400 . 1 . . . . . 7 ASP C . 52647 1 30 . 1 . 1 27 27 ASP CA C 13 56.408 0.400 . 1 . . . . . 7 ASP CA . 52647 1 31 . 1 . 1 27 27 ASP CB C 13 40.371 0.400 . 1 . . . . . 7 ASP CB . 52647 1 32 . 1 . 1 27 27 ASP N N 15 116.626 0.400 . 1 . . . . . 7 ASP N . 52647 1 33 . 1 . 1 28 28 GLN H H 1 7.659 0.020 . 1 . . . . . 8 GLN H . 52647 1 34 . 1 . 1 28 28 GLN C C 13 174.630 0.400 . 1 . . . . . 8 GLN C . 52647 1 35 . 1 . 1 28 28 GLN CA C 13 56.012 0.400 . 1 . . . . . 8 GLN CA . 52647 1 36 . 1 . 1 28 28 GLN CB C 13 29.292 0.400 . 1 . . . . . 8 GLN CB . 52647 1 37 . 1 . 1 28 28 GLN N N 15 117.595 0.400 . 1 . . . . . 8 GLN N . 52647 1 38 . 1 . 1 29 29 LEU H H 1 7.261 0.020 . 1 . . . . . 9 LEU H . 52647 1 39 . 1 . 1 29 29 LEU C C 13 177.796 0.400 . 1 . . . . . 9 LEU C . 52647 1 40 . 1 . 1 29 29 LEU CA C 13 59.084 0.400 . 1 . . . . . 9 LEU CA . 52647 1 41 . 1 . 1 29 29 LEU N N 15 120.618 0.400 . 1 . . . . . 9 LEU N . 52647 1 42 . 1 . 1 30 30 GLN H H 1 8.443 0.020 . 1 . . . . . 10 GLN H . 52647 1 43 . 1 . 1 30 30 GLN C C 13 177.634 0.400 . 1 . . . . . 10 GLN C . 52647 1 44 . 1 . 1 30 30 GLN CA C 13 59.388 0.400 . 1 . . . . . 10 GLN CA . 52647 1 45 . 1 . 1 30 30 GLN CB C 13 27.750 0.400 . 1 . . . . . 10 GLN CB . 52647 1 46 . 1 . 1 30 30 GLN CG C 13 31.122 0.400 . 1 . . . . . 10 GLN CG . 52647 1 47 . 1 . 1 30 30 GLN N N 15 117.994 0.400 . 1 . . . . . 10 GLN N . 52647 1 48 . 1 . 1 31 31 SER H H 1 8.038 0.020 . 1 . . . . . 11 SER H . 52647 1 49 . 1 . 1 31 31 SER HA H 1 4.322 0.020 . 1 . . . . . 11 SER HA . 52647 1 50 . 1 . 1 31 31 SER C C 13 176.614 0.400 . 1 . . . . . 11 SER C . 52647 1 51 . 1 . 1 31 31 SER CA C 13 61.756 0.400 . 1 . . . . . 11 SER CA . 52647 1 52 . 1 . 1 31 31 SER CB C 13 63.108 0.400 . 1 . . . . . 11 SER CB . 52647 1 53 . 1 . 1 31 31 SER N N 15 114.060 0.400 . 1 . . . . . 11 SER N . 52647 1 54 . 1 . 1 32 32 PHE H H 1 8.084 0.020 . 1 . . . . . 12 PHE H . 52647 1 55 . 1 . 1 32 32 PHE C C 13 178.543 0.400 . 1 . . . . . 12 PHE C . 52647 1 56 . 1 . 1 32 32 PHE CA C 13 61.945 0.400 . 1 . . . . . 12 PHE CA . 52647 1 57 . 1 . 1 32 32 PHE CB C 13 39.158 0.400 . 1 . . . . . 12 PHE CB . 52647 1 58 . 1 . 1 32 32 PHE N N 15 122.671 0.400 . 1 . . . . . 12 PHE N . 52647 1 59 . 1 . 1 33 33 ALA H H 1 8.767 0.020 . 1 . . . . . 13 ALA H . 52647 1 60 . 1 . 1 33 33 ALA CA C 13 55.216 0.400 . 1 . . . . . 13 ALA CA . 52647 1 61 . 1 . 1 33 33 ALA CB C 13 18.211 0.400 . 1 . . . . . 13 ALA CB . 52647 1 62 . 1 . 1 33 33 ALA N N 15 123.298 0.400 . 1 . . . . . 13 ALA N . 52647 1 63 . 1 . 1 34 34 ASP H H 1 8.036 0.020 . 1 . . . . . 14 ASP H . 52647 1 64 . 1 . 1 34 34 ASP C C 13 177.308 0.400 . 1 . . . . . 14 ASP C . 52647 1 65 . 1 . 1 34 34 ASP CA C 13 54.898 0.400 . 1 . . . . . 14 ASP CA . 52647 1 66 . 1 . 1 34 34 ASP CB C 13 40.843 0.400 . 1 . . . . . 14 ASP CB . 52647 1 67 . 1 . 1 34 34 ASP N N 15 113.891 0.400 . 1 . . . . . 14 ASP N . 52647 1 68 . 1 . 1 35 35 GLY H H 1 7.647 0.020 . 1 . . . . . 15 GLY H . 52647 1 69 . 1 . 1 35 35 GLY C C 13 174.471 0.400 . 1 . . . . . 15 GLY C . 52647 1 70 . 1 . 1 35 35 GLY CA C 13 45.442 0.400 . 1 . . . . . 15 GLY CA . 52647 1 71 . 1 . 1 35 35 GLY N N 15 108.357 0.400 . 1 . . . . . 15 GLY N . 52647 1 72 . 1 . 1 36 36 ASP H H 1 7.992 0.020 . 1 . . . . . 16 ASP H . 52647 1 73 . 1 . 1 36 36 ASP HA H 1 4.626 0.020 . 1 . . . . . 16 ASP HA . 52647 1 74 . 1 . 1 36 36 ASP C C 13 176.513 0.400 . 1 . . . . . 16 ASP C . 52647 1 75 . 1 . 1 36 36 ASP CA C 13 54.175 0.400 . 1 . . . . . 16 ASP CA . 52647 1 76 . 1 . 1 36 36 ASP CB C 13 42.212 0.400 . 1 . . . . . 16 ASP CB . 52647 1 77 . 1 . 1 36 36 ASP N N 15 117.481 0.400 . 1 . . . . . 16 ASP N . 52647 1 78 . 1 . 1 37 37 LEU H H 1 7.379 0.020 . 1 . . . . . 17 LEU H . 52647 1 79 . 1 . 1 37 37 LEU CA C 13 52.461 0.400 . 1 . . . . . 17 LEU CA . 52647 1 80 . 1 . 1 37 37 LEU N N 15 120.732 0.400 . 1 . . . . . 17 LEU N . 52647 1 81 . 1 . 1 39 39 PRO C C 13 178.421 0.400 . 1 . . . . . 19 PRO C . 52647 1 82 . 1 . 1 39 39 PRO CA C 13 67.056 0.400 . 1 . . . . . 19 PRO CA . 52647 1 83 . 1 . 1 39 39 PRO CB C 13 32.445 0.400 . 1 . . . . . 19 PRO CB . 52647 1 84 . 1 . 1 40 40 MET H H 1 9.031 0.020 . 1 . . . . . 20 MET H . 52647 1 85 . 1 . 1 40 40 MET C C 13 179.801 0.400 . 1 . . . . . 20 MET C . 52647 1 86 . 1 . 1 40 40 MET CA C 13 59.120 0.400 . 1 . . . . . 20 MET CA . 52647 1 87 . 1 . 1 40 40 MET CB C 13 31.863 0.400 . 1 . . . . . 20 MET CB . 52647 1 88 . 1 . 1 40 40 MET CG C 13 29.681 0.400 . 1 . . . . . 20 MET CG . 52647 1 89 . 1 . 1 40 40 MET N N 15 116.340 0.400 . 1 . . . . . 20 MET N . 52647 1 90 . 1 . 1 41 41 GLU H H 1 8.014 0.020 . 1 . . . . . 21 GLU H . 52647 1 91 . 1 . 1 41 41 GLU C C 13 179.481 0.400 . 1 . . . . . 21 GLU C . 52647 1 92 . 1 . 1 41 41 GLU CA C 13 59.416 0.400 . 1 . . . . . 21 GLU CA . 52647 1 93 . 1 . 1 41 41 GLU N N 15 120.846 0.400 . 1 . . . . . 21 GLU N . 52647 1 94 . 1 . 1 42 42 ALA H H 1 9.139 0.020 . 1 . . . . . 22 ALA H . 52647 1 95 . 1 . 1 42 42 ALA C C 13 179.497 0.400 . 1 . . . . . 22 ALA C . 52647 1 96 . 1 . 1 42 42 ALA CA C 13 55.827 0.400 . 1 . . . . . 22 ALA CA . 52647 1 97 . 1 . 1 42 42 ALA CB C 13 17.416 0.400 . 1 . . . . . 22 ALA CB . 52647 1 98 . 1 . 1 42 42 ALA N N 15 125.123 0.400 . 1 . . . . . 22 ALA N . 52647 1 99 . 1 . 1 43 43 GLN H H 1 8.401 0.020 . 1 . . . . . 23 GLN H . 52647 1 100 . 1 . 1 43 43 GLN C C 13 179.211 0.400 . 1 . . . . . 23 GLN C . 52647 1 101 . 1 . 1 43 43 GLN CA C 13 59.041 0.400 . 1 . . . . . 23 GLN CA . 52647 1 102 . 1 . 1 43 43 GLN CB C 13 27.861 0.400 . 1 . . . . . 23 GLN CB . 52647 1 103 . 1 . 1 43 43 GLN CG C 13 31.709 0.400 . 1 . . . . . 23 GLN CG . 52647 1 104 . 1 . 1 43 43 GLN N N 15 118.108 0.400 . 1 . . . . . 23 GLN N . 52647 1 105 . 1 . 1 44 44 ALA H H 1 7.655 0.020 . 1 . . . . . 24 ALA H . 52647 1 106 . 1 . 1 44 44 ALA HA H 1 4.136 0.020 . 1 . . . . . 24 ALA HA . 52647 1 107 . 1 . 1 44 44 ALA C C 13 181.050 0.400 . 1 . . . . . 24 ALA C . 52647 1 108 . 1 . 1 44 44 ALA CA C 13 55.049 0.400 . 1 . . . . . 24 ALA CA . 52647 1 109 . 1 . 1 44 44 ALA CB C 13 17.725 0.400 . 1 . . . . . 24 ALA CB . 52647 1 110 . 1 . 1 44 44 ALA N N 15 122.728 0.400 . 1 . . . . . 24 ALA N . 52647 1 111 . 1 . 1 45 45 PHE H H 1 8.579 0.020 . 1 . . . . . 25 PHE H . 52647 1 112 . 1 . 1 45 45 PHE C C 13 177.864 0.400 . 1 . . . . . 25 PHE C . 52647 1 113 . 1 . 1 45 45 PHE CA C 13 60.108 0.400 . 1 . . . . . 25 PHE CA . 52647 1 114 . 1 . 1 45 45 PHE N N 15 121.929 0.400 . 1 . . . . . 25 PHE N . 52647 1 115 . 1 . 1 46 46 GLY H H 1 8.636 0.020 . 1 . . . . . 26 GLY H . 52647 1 116 . 1 . 1 46 46 GLY C C 13 175.003 0.400 . 1 . . . . . 26 GLY C . 52647 1 117 . 1 . 1 46 46 GLY CA C 13 46.745 0.400 . 1 . . . . . 26 GLY CA . 52647 1 118 . 1 . 1 46 46 GLY N N 15 108.487 0.400 . 1 . . . . . 26 GLY N . 52647 1 119 . 1 . 1 47 47 GLN H H 1 7.325 0.020 . 1 . . . . . 27 GLN H . 52647 1 120 . 1 . 1 47 47 GLN C C 13 178.631 0.400 . 1 . . . . . 27 GLN C . 52647 1 121 . 1 . 1 47 47 GLN CA C 13 58.588 0.400 . 1 . . . . . 27 GLN CA . 52647 1 122 . 1 . 1 47 47 GLN CB C 13 28.423 0.400 . 1 . . . . . 27 GLN CB . 52647 1 123 . 1 . 1 47 47 GLN N N 15 117.481 0.400 . 1 . . . . . 27 GLN N . 52647 1 124 . 1 . 1 48 48 HIS H H 1 7.152 0.020 . 1 . . . . . 28 HIS H . 52647 1 125 . 1 . 1 48 48 HIS CA C 13 58.732 0.400 . 1 . . . . . 28 HIS CA . 52647 1 126 . 1 . 1 48 48 HIS N N 15 119.249 0.400 . 1 . . . . . 28 HIS N . 52647 1 127 . 1 . 1 49 49 LEU C C 13 176.022 0.400 . 1 . . . . . 29 LEU C . 52647 1 128 . 1 . 1 49 49 LEU CA C 13 56.529 0.400 . 1 . . . . . 29 LEU CA . 52647 1 129 . 1 . 1 49 49 LEU CB C 13 42.180 0.400 . 1 . . . . . 29 LEU CB . 52647 1 130 . 1 . 1 50 50 ALA H H 1 6.989 0.020 . 1 . . . . . 30 ALA H . 52647 1 131 . 1 . 1 50 50 ALA C C 13 176.099 0.400 . 1 . . . . . 30 ALA C . 52647 1 132 . 1 . 1 50 50 ALA CA C 13 54.690 0.400 . 1 . . . . . 30 ALA CA . 52647 1 133 . 1 . 1 50 50 ALA CB C 13 18.545 0.400 . 1 . . . . . 30 ALA CB . 52647 1 134 . 1 . 1 50 50 ALA N N 15 116.397 0.400 . 1 . . . . . 30 ALA N . 52647 1 135 . 1 . 1 51 51 ASP H H 1 6.695 0.020 . 1 . . . . . 31 ASP H . 52647 1 136 . 1 . 1 51 51 ASP C C 13 174.694 0.400 . 1 . . . . . 31 ASP C . 52647 1 137 . 1 . 1 51 51 ASP CA C 13 53.227 0.400 . 1 . . . . . 31 ASP CA . 52647 1 138 . 1 . 1 51 51 ASP CB C 13 43.526 0.400 . 1 . . . . . 31 ASP CB . 52647 1 139 . 1 . 1 51 51 ASP N N 15 111.460 0.400 . 1 . . . . . 31 ASP N . 52647 1 140 . 1 . 1 52 52 CYS H H 1 6.900 0.020 . 1 . . . . . 32 CYS H . 52647 1 141 . 1 . 1 52 52 CYS HA H 1 4.192 0.020 . 1 . . . . . 32 CYS HA . 52647 1 142 . 1 . 1 52 52 CYS C C 13 173.999 0.400 . 1 . . . . . 32 CYS C . 52647 1 143 . 1 . 1 52 52 CYS CA C 13 58.353 0.400 . 1 . . . . . 32 CYS CA . 52647 1 144 . 1 . 1 52 52 CYS CB C 13 29.695 0.400 . 1 . . . . . 32 CYS CB . 52647 1 145 . 1 . 1 52 52 CYS N N 15 122.899 0.400 . 1 . . . . . 32 CYS N . 52647 1 146 . 1 . 1 53 53 GLU H H 1 8.573 0.020 . 1 . . . . . 33 GLU H . 52647 1 147 . 1 . 1 53 53 GLU C C 13 177.667 0.400 . 1 . . . . . 33 GLU C . 52647 1 148 . 1 . 1 53 53 GLU CA C 13 59.583 0.400 . 1 . . . . . 33 GLU CA . 52647 1 149 . 1 . 1 53 53 GLU CB C 13 29.541 0.400 . 1 . . . . . 33 GLU CB . 52647 1 150 . 1 . 1 53 53 GLU CG C 13 33.850 0.400 . 1 . . . . . 33 GLU CG . 52647 1 151 . 1 . 1 53 53 GLU N N 15 129.058 0.400 . 1 . . . . . 33 GLU N . 52647 1 152 . 1 . 1 54 54 LYS H H 1 7.798 0.020 . 1 . . . . . 34 LYS H . 52647 1 153 . 1 . 1 54 54 LYS HA H 1 3.911 0.020 . 1 . . . . . 34 LYS HA . 52647 1 154 . 1 . 1 54 54 LYS C C 13 179.519 0.400 . 1 . . . . . 34 LYS C . 52647 1 155 . 1 . 1 54 54 LYS CA C 13 59.937 0.400 . 1 . . . . . 34 LYS CA . 52647 1 156 . 1 . 1 54 54 LYS CB C 13 32.575 0.400 . 1 . . . . . 34 LYS CB . 52647 1 157 . 1 . 1 54 54 LYS CG C 13 22.033 0.400 . 1 . . . . . 34 LYS CG . 52647 1 158 . 1 . 1 54 54 LYS N N 15 119.990 0.400 . 1 . . . . . 34 LYS N . 52647 1 159 . 1 . 1 55 55 CYS H H 1 9.114 0.020 . 1 . . . . . 35 CYS H . 52647 1 160 . 1 . 1 55 55 CYS C C 13 177.334 0.400 . 1 . . . . . 35 CYS C . 52647 1 161 . 1 . 1 55 55 CYS CA C 13 66.500 0.400 . 1 . . . . . 35 CYS CA . 52647 1 162 . 1 . 1 55 55 CYS CB C 13 29.379 0.400 . 1 . . . . . 35 CYS CB . 52647 1 163 . 1 . 1 55 55 CYS N N 15 122.215 0.400 . 1 . . . . . 35 CYS N . 52647 1 164 . 1 . 1 56 56 GLN H H 1 7.794 0.020 . 1 . . . . . 36 GLN H . 52647 1 165 . 1 . 1 56 56 GLN C C 13 180.030 0.400 . 1 . . . . . 36 GLN C . 52647 1 166 . 1 . 1 56 56 GLN CA C 13 58.719 0.400 . 1 . . . . . 36 GLN CA . 52647 1 167 . 1 . 1 56 56 GLN N N 15 117.709 0.400 . 1 . . . . . 36 GLN N . 52647 1 168 . 1 . 1 57 57 VAL H H 1 7.849 0.020 . 1 . . . . . 37 VAL H . 52647 1 169 . 1 . 1 57 57 VAL C C 13 179.194 0.400 . 1 . . . . . 37 VAL C . 52647 1 170 . 1 . 1 57 57 VAL CA C 13 65.925 0.400 . 1 . . . . . 37 VAL CA . 52647 1 171 . 1 . 1 57 57 VAL CB C 13 32.284 0.400 . 1 . . . . . 37 VAL CB . 52647 1 172 . 1 . 1 57 57 VAL N N 15 119.078 0.400 . 1 . . . . . 37 VAL N . 52647 1 173 . 1 . 1 58 58 GLU H H 1 8.159 0.020 . 1 . . . . . 38 GLU H . 52647 1 174 . 1 . 1 58 58 GLU C C 13 178.571 0.400 . 1 . . . . . 38 GLU C . 52647 1 175 . 1 . 1 58 58 GLU CA C 13 58.275 0.400 . 1 . . . . . 38 GLU CA . 52647 1 176 . 1 . 1 58 58 GLU CB C 13 29.382 0.400 . 1 . . . . . 38 GLU CB . 52647 1 177 . 1 . 1 58 58 GLU N N 15 121.644 0.400 . 1 . . . . . 38 GLU N . 52647 1 178 . 1 . 1 59 59 LEU H H 1 9.311 0.020 . 1 . . . . . 39 LEU H . 52647 1 179 . 1 . 1 59 59 LEU C C 13 178.448 0.400 . 1 . . . . . 39 LEU C . 52647 1 180 . 1 . 1 59 59 LEU CA C 13 58.298 0.400 . 1 . . . . . 39 LEU CA . 52647 1 181 . 1 . 1 59 59 LEU CB C 13 40.315 0.400 . 1 . . . . . 39 LEU CB . 52647 1 182 . 1 . 1 59 59 LEU N N 15 121.086 0.400 . 1 . . . . . 39 LEU N . 52647 1 183 . 1 . 1 60 60 THR H H 1 7.598 0.020 . 1 . . . . . 40 THR H . 52647 1 184 . 1 . 1 60 60 THR C C 13 175.047 0.400 . 1 . . . . . 40 THR C . 52647 1 185 . 1 . 1 60 60 THR CA C 13 68.724 0.400 . 1 . . . . . 40 THR CA . 52647 1 186 . 1 . 1 60 60 THR N N 15 114.196 0.400 . 1 . . . . . 40 THR N . 52647 1 187 . 1 . 1 61 61 ARG H H 1 7.333 0.020 . 1 . . . . . 41 ARG H . 52647 1 188 . 1 . 1 61 61 ARG C C 13 178.994 0.400 . 1 . . . . . 41 ARG C . 52647 1 189 . 1 . 1 61 61 ARG CA C 13 59.702 0.400 . 1 . . . . . 41 ARG CA . 52647 1 190 . 1 . 1 61 61 ARG N N 15 120.047 0.400 . 1 . . . . . 41 ARG N . 52647 1 191 . 1 . 1 62 62 LEU H H 1 8.713 0.020 . 1 . . . . . 42 LEU H . 52647 1 192 . 1 . 1 62 62 LEU C C 13 180.781 0.400 . 1 . . . . . 42 LEU C . 52647 1 193 . 1 . 1 62 62 LEU CA C 13 58.089 0.400 . 1 . . . . . 42 LEU CA . 52647 1 194 . 1 . 1 62 62 LEU N N 15 119.306 0.400 . 1 . . . . . 42 LEU N . 52647 1 195 . 1 . 1 63 63 LEU H H 1 8.475 0.020 . 1 . . . . . 43 LEU H . 52647 1 196 . 1 . 1 63 63 LEU C C 13 179.879 0.400 . 1 . . . . . 43 LEU C . 52647 1 197 . 1 . 1 63 63 LEU CA C 13 57.155 0.400 . 1 . . . . . 43 LEU CA . 52647 1 198 . 1 . 1 63 63 LEU N N 15 118.336 0.400 . 1 . . . . . 43 LEU N . 52647 1 199 . 1 . 1 64 64 GLN H H 1 8.121 0.020 . 1 . . . . . 44 GLN H . 52647 1 200 . 1 . 1 64 64 GLN C C 13 177.995 0.400 . 1 . . . . . 44 GLN C . 52647 1 201 . 1 . 1 64 64 GLN CA C 13 59.260 0.400 . 1 . . . . . 44 GLN CA . 52647 1 202 . 1 . 1 64 64 GLN N N 15 119.477 0.400 . 1 . . . . . 44 GLN N . 52647 1 203 . 1 . 1 65 65 LEU H H 1 8.017 0.020 . 1 . . . . . 45 LEU H . 52647 1 204 . 1 . 1 65 65 LEU C C 13 179.242 0.400 . 1 . . . . . 45 LEU C . 52647 1 205 . 1 . 1 65 65 LEU CA C 13 57.384 0.400 . 1 . . . . . 45 LEU CA . 52647 1 206 . 1 . 1 65 65 LEU CB C 13 41.867 0.400 . 1 . . . . . 45 LEU CB . 52647 1 207 . 1 . 1 65 65 LEU N N 15 120.047 0.400 . 1 . . . . . 45 LEU N . 52647 1 208 . 1 . 1 66 66 ASP H H 1 7.867 0.020 . 1 . . . . . 46 ASP H . 52647 1 209 . 1 . 1 66 66 ASP C C 13 177.345 0.400 . 1 . . . . . 46 ASP C . 52647 1 210 . 1 . 1 66 66 ASP CA C 13 56.361 0.400 . 1 . . . . . 46 ASP CA . 52647 1 211 . 1 . 1 66 66 ASP CB C 13 41.893 0.400 . 1 . . . . . 46 ASP CB . 52647 1 212 . 1 . 1 66 66 ASP N N 15 118.964 0.400 . 1 . . . . . 46 ASP N . 52647 1 213 . 1 . 1 67 67 GLN H H 1 7.678 0.020 . 1 . . . . . 47 GLN H . 52647 1 214 . 1 . 1 67 67 GLN HA H 1 4.885 0.020 . 1 . . . . . 47 GLN HA . 52647 1 215 . 1 . 1 67 67 GLN C C 13 177.348 0.400 . 1 . . . . . 47 GLN C . 52647 1 216 . 1 . 1 67 67 GLN CA C 13 57.340 0.400 . 1 . . . . . 47 GLN CA . 52647 1 217 . 1 . 1 67 67 GLN N N 15 116.968 0.400 . 1 . . . . . 47 GLN N . 52647 1 218 . 1 . 1 68 68 LEU H H 1 8.015 0.020 . 1 . . . . . 48 LEU H . 52647 1 219 . 1 . 1 68 68 LEU C C 13 178.502 0.400 . 1 . . . . . 48 LEU C . 52647 1 220 . 1 . 1 68 68 LEU CA C 13 56.098 0.400 . 1 . . . . . 48 LEU CA . 52647 1 221 . 1 . 1 68 68 LEU CB C 13 41.606 0.400 . 1 . . . . . 48 LEU CB . 52647 1 222 . 1 . 1 68 68 LEU N N 15 118.736 0.400 . 1 . . . . . 48 LEU N . 52647 1 223 . 1 . 1 69 69 GLY H H 1 7.940 0.020 . 1 . . . . . 49 GLY H . 52647 1 224 . 1 . 1 69 69 GLY C C 13 174.558 0.400 . 1 . . . . . 49 GLY C . 52647 1 225 . 1 . 1 69 69 GLY CA C 13 45.542 0.400 . 1 . . . . . 49 GLY CA . 52647 1 226 . 1 . 1 69 69 GLY N N 15 107.544 0.400 . 1 . . . . . 49 GLY N . 52647 1 227 . 1 . 1 70 70 ARG H H 1 7.936 0.020 . 1 . . . . . 50 ARG H . 52647 1 228 . 1 . 1 70 70 ARG C C 13 177.166 0.400 . 1 . . . . . 50 ARG C . 52647 1 229 . 1 . 1 70 70 ARG CA C 13 57.040 0.400 . 1 . . . . . 50 ARG CA . 52647 1 230 . 1 . 1 70 70 ARG CB C 13 30.296 0.400 . 1 . . . . . 50 ARG CB . 52647 1 231 . 1 . 1 70 70 ARG N N 15 119.876 0.400 . 1 . . . . . 50 ARG N . 52647 1 232 . 1 . 1 71 71 GLY H H 1 8.332 0.020 . 1 . . . . . 51 GLY H . 52647 1 233 . 1 . 1 71 71 GLY C C 13 174.104 0.400 . 1 . . . . . 51 GLY C . 52647 1 234 . 1 . 1 71 71 GLY CA C 13 49.427 0.400 . 1 . . . . . 51 GLY CA . 52647 1 235 . 1 . 1 71 71 GLY N N 15 108.605 0.400 . 1 . . . . . 51 GLY N . 52647 1 236 . 1 . 1 72 72 TYR H H 1 7.857 0.020 . 1 . . . . . 52 TYR H . 52647 1 237 . 1 . 1 72 72 TYR CA C 13 58.893 0.400 . 1 . . . . . 52 TYR CA . 52647 1 238 . 1 . 1 72 72 TYR N N 15 120.390 0.400 . 1 . . . . . 52 TYR N . 52647 1 239 . 1 . 1 73 73 ILE H H 1 7.804 0.020 . 1 . . . . . 53 ILE H . 52647 1 240 . 1 . 1 73 73 ILE HA H 1 4.433 0.020 . 1 . . . . . 53 ILE HA . 52647 1 241 . 1 . 1 73 73 ILE C C 13 176.070 0.400 . 1 . . . . . 53 ILE C . 52647 1 242 . 1 . 1 73 73 ILE CA C 13 61.246 0.400 . 1 . . . . . 53 ILE CA . 52647 1 243 . 1 . 1 73 73 ILE CB C 13 38.819 0.400 . 1 . . . . . 53 ILE CB . 52647 1 244 . 1 . 1 73 73 ILE N N 15 122.386 0.400 . 1 . . . . . 53 ILE N . 52647 1 245 . 1 . 1 74 74 GLU H H 1 8.245 0.020 . 1 . . . . . 54 GLU H . 52647 1 246 . 1 . 1 74 74 GLU HA H 1 4.040 0.020 . 1 . . . . . 54 GLU HA . 52647 1 247 . 1 . 1 74 74 GLU C C 13 176.343 0.400 . 1 . . . . . 54 GLU C . 52647 1 248 . 1 . 1 74 74 GLU CA C 13 56.934 0.400 . 1 . . . . . 54 GLU CA . 52647 1 249 . 1 . 1 74 74 GLU CB C 13 30.068 0.400 . 1 . . . . . 54 GLU CB . 52647 1 250 . 1 . 1 74 74 GLU CG C 13 33.722 0.400 . 1 . . . . . 54 GLU CG . 52647 1 251 . 1 . 1 74 74 GLU N N 15 123.925 0.400 . 1 . . . . . 54 GLU N . 52647 1 252 . 1 . 1 75 75 ARG H H 1 8.001 0.020 . 1 . . . . . 55 ARG H . 52647 1 253 . 1 . 1 75 75 ARG CA C 13 56.271 0.400 . 1 . . . . . 55 ARG CA . 52647 1 254 . 1 . 1 75 75 ARG N N 15 121.245 0.400 . 1 . . . . . 55 ARG N . 52647 1 255 . 1 . 1 76 76 HIS C C 13 175.186 0.400 . 1 . . . . . 56 HIS C . 52647 1 256 . 1 . 1 76 76 HIS CA C 13 55.810 0.400 . 1 . . . . . 56 HIS CA . 52647 1 257 . 1 . 1 76 76 HIS CB C 13 30.700 0.400 . 1 . . . . . 56 HIS CB . 52647 1 258 . 1 . 1 77 77 GLY H H 1 8.147 0.020 . 1 . . . . . 57 GLY H . 52647 1 259 . 1 . 1 77 77 GLY CA C 13 44.577 0.400 . 1 . . . . . 57 GLY CA . 52647 1 260 . 1 . 1 77 77 GLY N N 15 110.029 0.400 . 1 . . . . . 57 GLY N . 52647 1 261 . 1 . 1 78 78 PRO C C 13 177.002 0.400 . 1 . . . . . 58 PRO C . 52647 1 262 . 1 . 1 78 78 PRO CA C 13 63.124 0.400 . 1 . . . . . 58 PRO CA . 52647 1 263 . 1 . 1 78 78 PRO CB C 13 31.862 0.400 . 1 . . . . . 58 PRO CB . 52647 1 264 . 1 . 1 78 78 PRO CG C 13 24.562 0.400 . 1 . . . . . 58 PRO CG . 52647 1 265 . 1 . 1 78 78 PRO CD C 13 49.662 0.400 . 1 . . . . . 58 PRO CD . 52647 1 266 . 1 . 1 79 79 VAL H H 1 8.109 0.020 . 1 . . . . . 59 VAL H . 52647 1 267 . 1 . 1 79 79 VAL HA H 1 4.037 0.020 . 1 . . . . . 59 VAL HA . 52647 1 268 . 1 . 1 79 79 VAL C C 13 175.540 0.400 . 1 . . . . . 59 VAL C . 52647 1 269 . 1 . 1 79 79 VAL CA C 13 61.947 0.400 . 1 . . . . . 59 VAL CA . 52647 1 270 . 1 . 1 79 79 VAL CB C 13 32.856 0.400 . 1 . . . . . 59 VAL CB . 52647 1 271 . 1 . 1 79 79 VAL CG1 C 13 18.313 0.400 . 2 . . . . . 59 VAL CG1 . 52647 1 272 . 1 . 1 79 79 VAL N N 15 119.021 0.400 . 1 . . . . . 59 VAL N . 52647 1 273 . 1 . 1 80 80 ASP H H 1 8.254 0.020 . 1 . . . . . 60 ASP H . 52647 1 274 . 1 . 1 80 80 ASP HA H 1 4.508 0.020 . 1 . . . . . 60 ASP HA . 52647 1 275 . 1 . 1 80 80 ASP C C 13 175.323 0.400 . 1 . . . . . 60 ASP C . 52647 1 276 . 1 . 1 80 80 ASP CA C 13 54.044 0.400 . 1 . . . . . 60 ASP CA . 52647 1 277 . 1 . 1 80 80 ASP CB C 13 40.873 0.400 . 1 . . . . . 60 ASP CB . 52647 1 278 . 1 . 1 80 80 ASP N N 15 123.583 0.400 . 1 . . . . . 60 ASP N . 52647 1 279 . 1 . 1 81 81 ILE H H 1 7.841 0.020 . 1 . . . . . 61 ILE H . 52647 1 280 . 1 . 1 81 81 ILE HA H 1 4.126 0.020 . 1 . . . . . 61 ILE HA . 52647 1 281 . 1 . 1 81 81 ILE CA C 13 58.294 0.400 . 1 . . . . . 61 ILE CA . 52647 1 282 . 1 . 1 81 81 ILE N N 15 122.043 0.400 . 1 . . . . . 61 ILE N . 52647 1 283 . 1 . 1 82 82 PRO C C 13 176.569 0.400 . 1 . . . . . 62 PRO C . 52647 1 284 . 1 . 1 82 82 PRO CA C 13 62.965 0.400 . 1 . . . . . 62 PRO CA . 52647 1 285 . 1 . 1 82 82 PRO CB C 13 31.501 0.400 . 1 . . . . . 62 PRO CB . 52647 1 286 . 1 . 1 82 82 PRO CG C 13 24.231 0.400 . 1 . . . . . 62 PRO CG . 52647 1 287 . 1 . 1 83 83 TRP H H 1 7.875 0.020 . 1 . . . . . 63 TRP H . 52647 1 288 . 1 . 1 83 83 TRP CA C 13 58.140 0.400 . 1 . . . . . 63 TRP CA . 52647 1 289 . 1 . 1 83 83 TRP N N 15 120.732 0.400 . 1 . . . . . 63 TRP N . 52647 1 290 . 1 . 1 84 84 HIS C C 13 174.235 0.400 . 1 . . . . . 64 HIS C . 52647 1 291 . 1 . 1 84 84 HIS CA C 13 55.920 0.400 . 1 . . . . . 64 HIS CA . 52647 1 292 . 1 . 1 84 84 HIS CB C 13 30.295 0.400 . 1 . . . . . 64 HIS CB . 52647 1 293 . 1 . 1 85 85 ALA H H 1 7.694 0.020 . 1 . . . . . 65 ALA H . 52647 1 294 . 1 . 1 85 85 ALA C C 13 176.968 0.400 . 1 . . . . . 65 ALA C . 52647 1 295 . 1 . 1 85 85 ALA CA C 13 51.877 0.400 . 1 . . . . . 65 ALA CA . 52647 1 296 . 1 . 1 85 85 ALA CB C 13 19.481 0.400 . 1 . . . . . 65 ALA CB . 52647 1 297 . 1 . 1 85 85 ALA N N 15 123.811 0.400 . 1 . . . . . 65 ALA N . 52647 1 298 . 1 . 1 86 86 LEU H H 1 7.775 0.020 . 1 . . . . . 66 LEU H . 52647 1 299 . 1 . 1 86 86 LEU HA H 1 4.416 0.020 . 1 . . . . . 66 LEU HA . 52647 1 300 . 1 . 1 86 86 LEU CA C 13 52.965 0.400 . 1 . . . . . 66 LEU CA . 52647 1 301 . 1 . 1 86 86 LEU N N 15 122.158 0.400 . 1 . . . . . 66 LEU N . 52647 1 302 . 1 . 1 87 87 PRO C C 13 176.724 0.400 . 1 . . . . . 67 PRO C . 52647 1 303 . 1 . 1 87 87 PRO CA C 13 63.107 0.400 . 1 . . . . . 67 PRO CA . 52647 1 304 . 1 . 1 87 87 PRO CB C 13 31.972 0.400 . 1 . . . . . 67 PRO CB . 52647 1 305 . 1 . 1 87 87 PRO CG C 13 24.922 0.400 . 1 . . . . . 67 PRO CG . 52647 1 306 . 1 . 1 87 87 PRO CD C 13 47.768 0.400 . 1 . . . . . 67 PRO CD . 52647 1 307 . 1 . 1 88 88 ARG H H 1 8.297 0.020 . 1 . . . . . 68 ARG H . 52647 1 308 . 1 . 1 88 88 ARG HA H 1 4.232 0.020 . 1 . . . . . 68 ARG HA . 52647 1 309 . 1 . 1 88 88 ARG C C 13 175.992 0.400 . 1 . . . . . 68 ARG C . 52647 1 310 . 1 . 1 88 88 ARG CA C 13 55.936 0.400 . 1 . . . . . 68 ARG CA . 52647 1 311 . 1 . 1 88 88 ARG CB C 13 30.965 0.400 . 1 . . . . . 68 ARG CB . 52647 1 312 . 1 . 1 88 88 ARG CG C 13 24.218 0.400 . 1 . . . . . 68 ARG CG . 52647 1 313 . 1 . 1 88 88 ARG CD C 13 40.495 0.400 . 1 . . . . . 68 ARG CD . 52647 1 314 . 1 . 1 88 88 ARG N N 15 120.675 0.400 . 1 . . . . . 68 ARG N . 52647 1 315 . 1 . 1 89 89 ASN H H 1 8.338 0.020 . 1 . . . . . 69 ASN H . 52647 1 316 . 1 . 1 89 89 ASN HA H 1 4.644 0.020 . 1 . . . . . 69 ASN HA . 52647 1 317 . 1 . 1 89 89 ASN C C 13 173.991 0.400 . 1 . . . . . 69 ASN C . 52647 1 318 . 1 . 1 89 89 ASN CA C 13 53.277 0.400 . 1 . . . . . 69 ASN CA . 52647 1 319 . 1 . 1 89 89 ASN CB C 13 38.855 0.400 . 1 . . . . . 69 ASN CB . 52647 1 320 . 1 . 1 89 89 ASN N N 15 119.591 0.400 . 1 . . . . . 69 ASN N . 52647 1 321 . 1 . 1 90 90 ARG H H 1 7.780 0.020 . 1 . . . . . 70 ARG H . 52647 1 322 . 1 . 1 90 90 ARG CA C 13 57.429 0.400 . 1 . . . . . 70 ARG CA . 52647 1 323 . 1 . 1 90 90 ARG N N 15 125.808 0.400 . 1 . . . . . 70 ARG N . 52647 1 stop_ save_