data_19867 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19867 _Entry.Title ; Structure of M. tuberculosis CrgA membrane protein in lipid bilayer ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-03-18 _Entry.Accession_date 2014-03-18 _Entry.Last_release_date 2014-12-15 _Entry.Original_release_date 2014-12-15 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _Entry.Details 'The structure of CrgA, a transmembrane protein of M. tuberculosis in lipid bilayer' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Nabanita Das . . . 19867 2 Jian Dai . . . 19867 3 Ivan Hung . . . 19867 4 Malini Rajagopalan . . . 19867 5 Huan-Xiang Zhou . . . 19867 6 Timothy Cross . A. . 19867 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 NIAID 'not applicable' . 19867 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CrgA structure' . 19867 'Hydrated lipid bilayer' . 19867 'Membrane protein' . 19867 'M. tuberculosis' . 19867 'Solid-state NMR' . 19867 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19867 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 60 19867 '13C chemical shifts' 66 19867 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 . . 2014-12-15 2014-03-18 original author . 19867 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2mmu 'BMRB Entry Tracking System' 19867 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19867 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Transmembrane structural characterization of CrgA, a cell division regulatory protein from M. tuberculosis in lipid bilayers' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Nabanita Das . . . 19867 1 2 Jian Dai . . . 19867 1 3 Ivan Hung . . . 19867 1 4 Malini Rajagopalan . . . 19867 1 5 Huan-Xiang Zhou . . . 19867 1 6 Timothy Cross . . . 19867 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19867 _Assembly.ID 1 _Assembly.Name 'M. tuberculosis CrgA membrane protein' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'M. tuberculosis CrgA membrane protein' 1 $CrgA A . yes native no no . . . 19867 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CrgA _Entity.Sf_category entity _Entity.Sf_framecode CrgA _Entity.Entry_ID 19867 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type protein _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MPKSKVRKKNDFTVSAVSRT PMKVKVGPSSVWFVSLFIGL MLIGLIWLMVFQLAAIGSQA PTALNWMAQLGPWNYAIAFA FMITGLLLTMRWHLEHHHHH H ; _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 101 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5876.252 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2MMU . "Structure Of Crga, A Cell Division Structural And Regulatory Protein From Mycobacterium Tuberculosis, In Lipid Bilayers" . . . . . 100.00 101 100.00 100.00 1.37e-65 . . . . 19867 1 2 no DBJ BAH24313 . "probable conserved transmembrane protein [Mycobacterium bovis BCG str. Tokyo 172]" . . . . . 92.08 93 100.00 100.00 9.95e-59 . . . . 19867 1 3 no DBJ BAL63834 . "putative septation inhibitor protein [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" . . . . . 92.08 93 100.00 100.00 9.95e-59 . . . . 19867 1 4 no DBJ BAQ03841 . "putative septation inhibitor protein [Mycobacterium tuberculosis str. Kurono]" . . . . . 92.08 93 100.00 100.00 9.95e-59 . . . . 19867 1 5 no DBJ GAA43817 . "putative septation inhibitor protein [Mycobacterium tuberculosis NCGM2209]" . . . . . 92.08 93 100.00 100.00 9.95e-59 . . . . 19867 1 6 no EMBL CAL69995 . "Probable conserved transmembrane protein [Mycobacterium bovis BCG str. Pasteur 1173P2]" . . . . . 92.08 93 100.00 100.00 9.95e-59 . . . . 19867 1 7 no EMBL CAL70025 . "Probable conserved transmembrane protein [Mycobacterium bovis BCG str. Pasteur 1173P2]" . . . . . 92.08 93 100.00 100.00 9.95e-59 . . . . 19867 1 8 no EMBL CCC25085 . "putative conserved transmembrane protein [Mycobacterium africanum GM041182]" . . . . . 92.08 93 100.00 100.00 9.95e-59 . . . . 19867 1 9 no EMBL CCC42351 . "putative conserved transmembrane protein [Mycobacterium canettii CIPT 140010059]" . . . . . 92.08 93 100.00 100.00 9.95e-59 . . . . 19867 1 10 no EMBL CCC62604 . "probable conserved transmembrane protein [Mycobacterium bovis BCG str. Moreau RDJ]" . . . . . 92.08 93 100.00 100.00 9.95e-59 . . . . 19867 1 11 no GB AAK44236 . "hypothetical protein MT0014 [Mycobacterium tuberculosis CDC1551]" . . . . . 92.08 93 100.00 100.00 9.95e-59 . . . . 19867 1 12 no GB ABQ71731 . "hypothetical protein MRA_0013 [Mycobacterium tuberculosis H37Ra]" . . . . . 92.08 93 100.00 100.00 9.95e-59 . . . . 19867 1 13 no GB ABR04354 . "conserved transmembrane protein [Mycobacterium tuberculosis F11]" . . . . . 92.08 93 100.00 100.00 9.95e-59 . . . . 19867 1 14 no GB ACT23032 . "conserved membrane protein [Mycobacterium tuberculosis KZN 1435]" . . . . . 92.08 93 100.00 100.00 9.95e-59 . . . . 19867 1 15 no GB AEB02140 . "conserved membrane protein [Mycobacterium tuberculosis KZN 4207]" . . . . . 92.08 93 100.00 100.00 9.95e-59 . . . . 19867 1 16 no REF NP_214525 . "cell division protein CrgA [Mycobacterium tuberculosis H37Rv]" . . . . . 92.08 93 100.00 100.00 9.95e-59 . . . . 19867 1 17 no REF NP_853681 . "septation inhibitor protein [Mycobacterium bovis AF2122/97]" . . . . . 92.08 93 100.00 100.00 9.95e-59 . . . . 19867 1 18 no REF WP_003400344 . "MULTISPECIES: cell division protein CrgA [Mycobacterium]" . . . . . 92.08 93 100.00 100.00 9.95e-59 . . . . 19867 1 19 no REF WP_003905205 . "cell division protein CrgA [Mycobacterium tuberculosis]" . . . . . 92.08 93 98.92 100.00 1.70e-58 . . . . 19867 1 20 no REF WP_031726932 . "septation inhibitor protein [Mycobacterium tuberculosis]" . . . . . 92.08 93 98.92 98.92 3.79e-57 . . . . 19867 1 21 no SP A5TY81 . "RecName: Full=Cell division protein CrgA" . . . . . 92.08 93 100.00 100.00 9.95e-59 . . . . 19867 1 22 no SP C1AJ08 . "RecName: Full=Cell division protein CrgA" . . . . . 92.08 93 100.00 100.00 9.95e-59 . . . . 19867 1 23 no SP P67377 . "RecName: Full=Cell division protein CrgA" . . . . . 92.08 93 100.00 100.00 9.95e-59 . . . . 19867 1 24 no SP P9WP56 . "RecName: Full=Cell division protein CrgA" . . . . . 92.08 93 100.00 100.00 9.95e-59 . . . . 19867 1 25 no SP P9WP57 . "RecName: Full=Cell division protein CrgA" . . . . . 92.08 93 100.00 100.00 9.95e-59 . . . . 19867 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MET . 19867 1 2 2 PRO . 19867 1 3 3 LYS . 19867 1 4 4 SER . 19867 1 5 5 LYS . 19867 1 6 6 VAL . 19867 1 7 7 ARG . 19867 1 8 8 LYS . 19867 1 9 9 LYS . 19867 1 10 10 ASN . 19867 1 11 11 ASP . 19867 1 12 12 PHE . 19867 1 13 13 THR . 19867 1 14 14 VAL . 19867 1 15 15 SER . 19867 1 16 16 ALA . 19867 1 17 17 VAL . 19867 1 18 18 SER . 19867 1 19 19 ARG . 19867 1 20 20 THR . 19867 1 21 21 PRO . 19867 1 22 22 MET . 19867 1 23 23 LYS . 19867 1 24 24 VAL . 19867 1 25 25 LYS . 19867 1 26 26 VAL . 19867 1 27 27 GLY . 19867 1 28 28 PRO . 19867 1 29 29 SER . 19867 1 30 30 SER . 19867 1 31 31 VAL . 19867 1 32 32 TRP . 19867 1 33 33 PHE . 19867 1 34 34 VAL . 19867 1 35 35 SER . 19867 1 36 36 LEU . 19867 1 37 37 PHE . 19867 1 38 38 ILE . 19867 1 39 39 GLY . 19867 1 40 40 LEU . 19867 1 41 41 MET . 19867 1 42 42 LEU . 19867 1 43 43 ILE . 19867 1 44 44 GLY . 19867 1 45 45 LEU . 19867 1 46 46 ILE . 19867 1 47 47 TRP . 19867 1 48 48 LEU . 19867 1 49 49 MET . 19867 1 50 50 VAL . 19867 1 51 51 PHE . 19867 1 52 52 GLN . 19867 1 53 53 LEU . 19867 1 54 54 ALA . 19867 1 55 55 ALA . 19867 1 56 56 ILE . 19867 1 57 57 GLY . 19867 1 58 58 SER . 19867 1 59 59 GLN . 19867 1 60 60 ALA . 19867 1 61 61 PRO . 19867 1 62 62 THR . 19867 1 63 63 ALA . 19867 1 64 64 LEU . 19867 1 65 65 ASN . 19867 1 66 66 TRP . 19867 1 67 67 MET . 19867 1 68 68 ALA . 19867 1 69 69 GLN . 19867 1 70 70 LEU . 19867 1 71 71 GLY . 19867 1 72 72 PRO . 19867 1 73 73 TRP . 19867 1 74 74 ASN . 19867 1 75 75 TYR . 19867 1 76 76 ALA . 19867 1 77 77 ILE . 19867 1 78 78 ALA . 19867 1 79 79 PHE . 19867 1 80 80 ALA . 19867 1 81 81 PHE . 19867 1 82 82 MET . 19867 1 83 83 ILE . 19867 1 84 84 THR . 19867 1 85 85 GLY . 19867 1 86 86 LEU . 19867 1 87 87 LEU . 19867 1 88 88 LEU . 19867 1 89 89 THR . 19867 1 90 90 MET . 19867 1 91 91 ARG . 19867 1 92 92 TRP . 19867 1 93 93 HIS . 19867 1 94 94 LEU . 19867 1 95 95 GLU . 19867 1 96 96 HIS . 19867 1 97 97 HIS . 19867 1 98 98 HIS . 19867 1 99 99 HIS . 19867 1 100 100 HIS . 19867 1 101 101 HIS . 19867 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 19867 1 . PRO 2 2 19867 1 . LYS 3 3 19867 1 . SER 4 4 19867 1 . LYS 5 5 19867 1 . VAL 6 6 19867 1 . ARG 7 7 19867 1 . LYS 8 8 19867 1 . LYS 9 9 19867 1 . ASN 10 10 19867 1 . ASP 11 11 19867 1 . PHE 12 12 19867 1 . THR 13 13 19867 1 . VAL 14 14 19867 1 . SER 15 15 19867 1 . ALA 16 16 19867 1 . VAL 17 17 19867 1 . SER 18 18 19867 1 . ARG 19 19 19867 1 . THR 20 20 19867 1 . PRO 21 21 19867 1 . MET 22 22 19867 1 . LYS 23 23 19867 1 . VAL 24 24 19867 1 . LYS 25 25 19867 1 . VAL 26 26 19867 1 . GLY 27 27 19867 1 . PRO 28 28 19867 1 . SER 29 29 19867 1 . SER 30 30 19867 1 . VAL 31 31 19867 1 . TRP 32 32 19867 1 . PHE 33 33 19867 1 . VAL 34 34 19867 1 . SER 35 35 19867 1 . LEU 36 36 19867 1 . PHE 37 37 19867 1 . ILE 38 38 19867 1 . GLY 39 39 19867 1 . LEU 40 40 19867 1 . MET 41 41 19867 1 . LEU 42 42 19867 1 . ILE 43 43 19867 1 . GLY 44 44 19867 1 . LEU 45 45 19867 1 . ILE 46 46 19867 1 . TRP 47 47 19867 1 . LEU 48 48 19867 1 . MET 49 49 19867 1 . VAL 50 50 19867 1 . PHE 51 51 19867 1 . GLN 52 52 19867 1 . LEU 53 53 19867 1 . ALA 54 54 19867 1 . ALA 55 55 19867 1 . ILE 56 56 19867 1 . GLY 57 57 19867 1 . SER 58 58 19867 1 . GLN 59 59 19867 1 . ALA 60 60 19867 1 . PRO 61 61 19867 1 . THR 62 62 19867 1 . ALA 63 63 19867 1 . LEU 64 64 19867 1 . ASN 65 65 19867 1 . TRP 66 66 19867 1 . MET 67 67 19867 1 . ALA 68 68 19867 1 . GLN 69 69 19867 1 . LEU 70 70 19867 1 . GLY 71 71 19867 1 . PRO 72 72 19867 1 . TRP 73 73 19867 1 . ASN 74 74 19867 1 . TYR 75 75 19867 1 . ALA 76 76 19867 1 . ILE 77 77 19867 1 . ALA 78 78 19867 1 . PHE 79 79 19867 1 . ALA 80 80 19867 1 . PHE 81 81 19867 1 . MET 82 82 19867 1 . ILE 83 83 19867 1 . THR 84 84 19867 1 . GLY 85 85 19867 1 . LEU 86 86 19867 1 . LEU 87 87 19867 1 . LEU 88 88 19867 1 . THR 89 89 19867 1 . MET 90 90 19867 1 . ARG 91 91 19867 1 . TRP 92 92 19867 1 . HIS 93 93 19867 1 . LEU 94 94 19867 1 . GLU 95 95 19867 1 . HIS 96 96 19867 1 . HIS 97 97 19867 1 . HIS 98 98 19867 1 . HIS 99 99 19867 1 . HIS 100 100 19867 1 . HIS 101 101 19867 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19867 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $CrgA . 83332 organism . 'Mycobacterium tuberculosis' 'Mycobacterium tuberculosis' . . Bacteria . Mycobacterium tuberculosis H37Rv . . . . . . . . . . . . . . . crgA . 'CrgA encoded by Rv0011c gene in H37Rv strain of Mtb' . . 19867 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 19867 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $CrgA . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET29b . . . 'CrgA protein attached with C-terminal uncleavable 6xHis tag' . . 19867 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19867 _Sample.ID 1 _Sample.Type 'oriented membrane film' _Sample.Sub_type . _Sample.Details 'Glass slide supported POPC/POPG (4:1 mol/mol) phospholipid bilayer in liquid crystalline state; 15NH4Cl - 1.0/13C glucose - 2.0' _Sample.Aggregate_sample_number . _Sample.Solvent_system 'No organic solvent used' _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 CrgA '[U-100% 13C; U-100% 15N]' . . 1 $CrgA . . 2.0 . . g/L . . . . 19867 1 2 CrgA [U-15N]-Leu . . 1 $CrgA . . 200 . . mg/L . . . . 19867 1 3 CrgA [U-15N]-Ala . . 1 $CrgA . . 200 . . mg/L . . . . 19867 1 4 CrgA [U-15N]-Val . . 1 $CrgA . . 200 . . mg/L . . . . 19867 1 5 CrgA [U-15N]-Ile . . 1 $CrgA . . 200 . . mg/L . . . . 19867 1 6 CrgA [U-15N]-Trp . . 1 $CrgA . . 200 . . mg/L . . . . 19867 1 7 CrgA [U-15N]-Tyr . . 1 $CrgA . . 200 . . mg/L . . . . 19867 1 8 CrgA [U-15N]-Met . . 1 $CrgA . . 200 . . mg/L . . . . 19867 1 9 CrgA [U-15N]-Phe . . 1 $CrgA . . 200 . . mg/L . . . . 19867 1 10 CrgA [U-15N]-Thr . . 1 $CrgA . . 200 . . mg/L . . . . 19867 1 11 CrgA [U-15N]-Gly . . 1 $CrgA . . 200 . . mg/L . . . . 19867 1 12 CrgA [U-15N]-Ser . . 1 $CrgA . . 200 . . mg/L . . . . 19867 1 13 CrgA [U-15N]-Arg . . 1 $CrgA . . 200 . . mg/L . . . . 19867 1 14 CrgA [U-15N]-Asn . . 1 $CrgA . . 200 . . mg/L . . . . 19867 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19867 _Sample.ID 2 _Sample.Type 'magic angle spinning sample' _Sample.Sub_type . _Sample.Details 'proteoliposome sample for MAS solid state NMR experiments; 15NH4Cl - 1.0/13C glucose - 2.0; 13C glucose 2.0; 13C glucose 2.0' _Sample.Aggregate_sample_number . _Sample.Solvent_system 'No organic solvent used' _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 'CrgA uniform label' '[U-100% 13C; U-100% 15N]' . . 1 $CrgA . . 2.0 . . g/L . . . . 19867 2 2 'CrgA reverse label (TIFSW not labelled)' '[U-100% 13C]' . . 1 $CrgA . . 2.0 . . g/L . . . . 19867 2 3 'CrgA reverse label (ILFYS not labelled)' '[U-100% 13C]' . . 1 $CrgA . . 2.0 . . g/L . . . . 19867 2 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 19867 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; CrgA membrane protein in POPC/POPG (4:1 mol/mol) liposome layered on ~40 glass slides, partially dried and stacked on top of each other to prepare the final oriented state solid state NMR sample. ; loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 8.0 . pH 19867 1 pressure 1 . atm 19867 1 temperature 273 . K 19867 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 19867 _Sample_condition_list.ID 2 _Sample_condition_list.Details 'CrgA membrane protein in POPC/POPG (4:1 mol/mol) liposome used for MAS solid state NMR spectroscopy' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 8.0 . pH 19867 2 temperature 273 . K 19867 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19867 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19867 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19867 1 processing 19867 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19867 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.114 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19867 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19867 2 'data analysis' 19867 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 19867 _Software.ID 3 _Software.Name X-PLOR_NIH _Software.Version 2.34 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 19867 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19867 3 stop_ save_ save_NAMD _Software.Sf_category software _Software.Sf_framecode NAMD _Software.Entry_ID 19867 _Software.ID 4 _Software.Name NAMD _Software.Version 2.9 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID '(NAMD) Phillips, Braun, Wang, Gumbart, Tajkhorshid, Villa, Chipot, Skeel, Kale and Schulten' . . 19867 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19867 4 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 19867 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Spectrometer equipped with wide bore low-E static NMR probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19867 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'Spectrometer equipped with 3mm low-E triple resonance magic angle spinning probe' _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 19867 _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 'Spectrometer equipped with wide bore low-E static NMR probe' . . 19867 1 2 spectrometer_2 Bruker Avance . 600 'Spectrometer equipped with 3mm low-E triple resonance magic angle spinning probe' . . 19867 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 19867 _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 PISEMA' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19867 1 2 '2D 13C-13C DARR' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19867 1 3 '3D NCACX,NCOCX,CAN(CO)CX' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19867 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 19867 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; 15N chemical shift reference: In all spectra 15N chemical shifts were referenced to the nitrogen signal of an aqueous solution of 15N- labeled ammonium sulphate [(15NH4)2SO4] (5%, pH 3.1) at 26.8 ppm. 13C chemical shift reference: 13C spectra were referenced to the carbonyl carbon resonance of Glycine at 178.4 ppm with respect to TMS. ; loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 '13C Glycine' 'carbonyl carbon' . . . . ppm 178.4 external direct 1.0 . . . . . . . . . 19867 1 N 15 '[15N] ammonium sulfate' nitrogen . . . . ppm 26.8 external direct 1.0 . . . . . . . . . 19867 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 19867 _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 'These are all anisotropic (not isotropic in solution) chemical shifts.' _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 PISEMA' 1 $sample_1 . 19867 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 31 31 VAL N N 15 221.3 . . . . . . A 31 VAL N . 19867 1 2 . 1 1 32 32 TRP N N 15 210.3 . . . . . . A 32 TRP N . 19867 1 3 . 1 1 33 33 PHE N N 15 203.5 . . . . . . A 33 PHE N . 19867 1 4 . 1 1 34 34 VAL N N 15 211.5 . . . . . . A 34 VAL N . 19867 1 5 . 1 1 35 35 SER N N 15 227.5 . . . . . . A 35 SER N . 19867 1 6 . 1 1 36 36 LEU N N 15 206.9 . . . . . . A 36 LEU N . 19867 1 7 . 1 1 37 37 PHE N N 15 209.4 . . . . . . A 37 PHE N . 19867 1 8 . 1 1 38 38 ILE N N 15 222.0 . . . . . . A 38 ILE N . 19867 1 9 . 1 1 39 39 GLY N N 15 220.4 . . . . . . A 39 GLY N . 19867 1 10 . 1 1 40 40 LEU N N 15 198.3 . . . . . . A 40 LEU N . 19867 1 11 . 1 1 41 41 MET N N 15 202.9 . . . . . . A 41 MET N . 19867 1 12 . 1 1 42 42 LEU N N 15 226.0 . . . . . . A 42 LEU N . 19867 1 13 . 1 1 43 43 ILE N N 15 208.6 . . . . . . A 43 ILE N . 19867 1 14 . 1 1 45 45 LEU N N 15 224.6 . . . . . . A 45 LEU N . 19867 1 15 . 1 1 46 46 ILE N N 15 225.3 . . . . . . A 46 ILE N . 19867 1 16 . 1 1 47 47 TRP N N 15 188.6 . . . . . . A 47 TRP N . 19867 1 17 . 1 1 48 48 LEU N N 15 215.8 . . . . . . A 48 LEU N . 19867 1 18 . 1 1 49 49 MET N N 15 222.5 . . . . . . A 49 MET N . 19867 1 19 . 1 1 50 50 VAL N N 15 171.3 . . . . . . A 50 VAL N . 19867 1 20 . 1 1 51 51 PHE N N 15 225.1 . . . . . . A 51 PHE N . 19867 1 21 . 1 1 53 53 LEU N N 15 174.3 . . . . . . A 53 LEU N . 19867 1 22 . 1 1 73 73 TRP N N 15 224.6 . . . . . . A 73 TRP N . 19867 1 23 . 1 1 74 74 ASN N N 15 208.9 . . . . . . A 74 ASN N . 19867 1 24 . 1 1 75 75 TYR N N 15 189.7 . . . . . . A 75 TYR N . 19867 1 25 . 1 1 76 76 ALA N N 15 220.9 . . . . . . A 76 ALA N . 19867 1 26 . 1 1 77 77 ILE N N 15 224.8 . . . . . . A 77 ILE N . 19867 1 27 . 1 1 78 78 ALA N N 15 200.8 . . . . . . A 78 ALA N . 19867 1 28 . 1 1 79 79 PHE N N 15 219.1 . . . . . . A 79 PHE N . 19867 1 29 . 1 1 80 80 ALA N N 15 228.5 . . . . . . A 80 ALA N . 19867 1 30 . 1 1 81 81 PHE N N 15 210.0 . . . . . . A 81 PHE N . 19867 1 31 . 1 1 82 82 MET N N 15 193.7 . . . . . . A 82 MET N . 19867 1 32 . 1 1 83 83 ILE N N 15 218.1 . . . . . . A 83 ILE N . 19867 1 33 . 1 1 84 84 THR N N 15 223.0 . . . . . . A 84 THR N . 19867 1 34 . 1 1 85 85 GLY N N 15 203.3 . . . . . . A 85 GLY N . 19867 1 35 . 1 1 86 86 LEU N N 15 203.8 . . . . . . A 86 LEU N . 19867 1 36 . 1 1 87 87 LEU N N 15 230.4 . . . . . . A 87 LEU N . 19867 1 37 . 1 1 88 88 LEU N N 15 219.1 . . . . . . A 88 LEU N . 19867 1 38 . 1 1 89 89 THR N N 15 215.8 . . . . . . A 89 THR N . 19867 1 39 . 1 1 90 90 MET N N 15 207.4 . . . . . . A 90 MET N . 19867 1 40 . 1 1 91 91 ARG N N 15 177.3 . . . . . . A 91 ARG N . 19867 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 19867 _Assigned_chem_shift_list.ID 2 _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 'These are all isotropic chemical shifts.' _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 PISEMA' 1 $sample_1 . 19867 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 38 38 ILE C C 13 177.2 . . . . . . . 38 ILE C . 19867 2 2 . 1 1 38 38 ILE CA C 13 66.21 . . . . . . . 38 ILE CA . 19867 2 3 . 1 1 38 38 ILE CB C 13 37.98 . . . . . . . 38 ILE CB . 19867 2 4 . 1 1 38 38 ILE CG1 C 13 29.87 . . . . . . . 38 ILE CG1 . 19867 2 5 . 1 1 38 38 ILE CG2 C 13 17.26 . . . . . . . 38 ILE CG2 . 19867 2 6 . 1 1 38 38 ILE CD1 C 13 15.93 . . . . . . . 38 ILE CD1 . 19867 2 7 . 1 1 38 38 ILE N N 15 121.0 . . . . . . . 38 ILE N . 19867 2 8 . 1 1 39 39 GLY C C 13 174.2 . . . . . . . 39 GLY C . 19867 2 9 . 1 1 39 39 GLY CA C 13 47.19 . . . . . . . 39 GLY CA . 19867 2 10 . 1 1 39 39 GLY N N 15 108.0 . . . . . . . 39 GLY N . 19867 2 11 . 1 1 40 40 LEU C C 13 178.4 . . . . . . . 40 LEU C . 19867 2 12 . 1 1 40 40 LEU CA C 13 58.45 . . . . . . . 40 LEU CA . 19867 2 13 . 1 1 40 40 LEU CB C 13 41.81 . . . . . . . 40 LEU CB . 19867 2 14 . 1 1 40 40 LEU N N 15 122.0 . . . . . . . 40 LEU N . 19867 2 15 . 1 1 41 41 MET C C 13 178.6 . . . . . . . 41 MET C . 19867 2 16 . 1 1 41 41 MET CA C 13 58.96 . . . . . . . 41 MET CA . 19867 2 17 . 1 1 41 41 MET CB C 13 33.25 . . . . . . . 41 MET CB . 19867 2 18 . 1 1 41 41 MET CG C 13 30.59 . . . . . . . 41 MET CG . 19867 2 19 . 1 1 41 41 MET N N 15 121.0 . . . . . . . 41 MET N . 19867 2 20 . 1 1 42 42 LEU C C 13 178.4 . . . . . . . 42 LEU C . 19867 2 21 . 1 1 42 42 LEU CA C 13 58.32 . . . . . . . 42 LEU CA . 19867 2 22 . 1 1 42 42 LEU CB C 13 41.6 . . . . . . . 42 LEU CB . 19867 2 23 . 1 1 42 42 LEU CG C 13 27.25 . . . . . . . 42 LEU CG . 19867 2 24 . 1 1 42 42 LEU N N 15 121.0 . . . . . . . 42 LEU N . 19867 2 25 . 1 1 43 43 ILE C C 13 177.2 . . . . . . . 43 ILE C . 19867 2 26 . 1 1 43 43 ILE CA C 13 64.17 . . . . . . . 43 ILE CA . 19867 2 27 . 1 1 43 43 ILE CB C 13 36.96 . . . . . . . 43 ILE CB . 19867 2 28 . 1 1 43 43 ILE CG1 C 13 27.78 . . . . . . . 43 ILE CG1 . 19867 2 29 . 1 1 43 43 ILE CG2 C 13 18.08 . . . . . . . 43 ILE CG2 . 19867 2 30 . 1 1 43 43 ILE N N 15 117.0 . . . . . . . 43 ILE N . 19867 2 31 . 1 1 48 48 LEU C C 13 178.6 . . . . . . . 48 LEU C . 19867 2 32 . 1 1 48 48 LEU CA C 13 58.45 . . . . . . . 48 LEU CA . 19867 2 33 . 1 1 48 48 LEU CB C 13 42.22 . . . . . . . 48 LEU CB . 19867 2 34 . 1 1 48 48 LEU N N 15 121.5 . . . . . . . 48 LEU N . 19867 2 35 . 1 1 49 49 MET C C 13 177.9 . . . . . . . 49 MET C . 19867 2 36 . 1 1 49 49 MET CA C 13 61.29 . . . . . . . 49 MET CA . 19867 2 37 . 1 1 49 49 MET CB C 13 34.32 . . . . . . . 49 MET CB . 19867 2 38 . 1 1 49 49 MET N N 15 120.3 . . . . . . . 49 MET N . 19867 2 39 . 1 1 50 50 VAL C C 13 177.0 . . . . . . . 50 VAL C . 19867 2 40 . 1 1 50 50 VAL CA C 13 66.39 . . . . . . . 50 VAL CA . 19867 2 41 . 1 1 50 50 VAL CB C 13 31.89 . . . . . . . 50 VAL CB . 19867 2 42 . 1 1 50 50 VAL N N 15 118.0 . . . . . . . 50 VAL N . 19867 2 43 . 1 1 75 75 TYR C C 13 177.2 . . . . . . . 75 TYR C . 19867 2 44 . 1 1 75 75 TYR CA C 13 55.42 . . . . . . . 75 TYR CA . 19867 2 45 . 1 1 75 75 TYR CB C 13 37.7 . . . . . . . 75 TYR CB . 19867 2 46 . 1 1 75 75 TYR N N 15 118.0 . . . . . . . 75 TYR N . 19867 2 47 . 1 1 76 76 ALA C C 13 177.7 . . . . . . . 76 ALA C . 19867 2 48 . 1 1 76 76 ALA CA C 13 55.73 . . . . . . . 76 ALA CA . 19867 2 49 . 1 1 76 76 ALA CB C 13 17.66 . . . . . . . 76 ALA CB . 19867 2 50 . 1 1 76 76 ALA N N 15 123.0 . . . . . . . 76 ALA N . 19867 2 51 . 1 1 77 77 ILE C C 13 177.9 . . . . . . . 77 ILE C . 19867 2 52 . 1 1 77 77 ILE CA C 13 66.49 . . . . . . . 77 ILE CA . 19867 2 53 . 1 1 77 77 ILE CB C 13 38.12 . . . . . . . 77 ILE CB . 19867 2 54 . 1 1 77 77 ILE CG1 C 13 24.2 . . . . . . . 77 ILE CG1 . 19867 2 55 . 1 1 77 77 ILE N N 15 120.0 . . . . . . . 77 ILE N . 19867 2 56 . 1 1 78 78 ALA C C 13 177.5 . . . . . . . 78 ALA C . 19867 2 57 . 1 1 78 78 ALA CA C 13 52.99 . . . . . . . 78 ALA CA . 19867 2 58 . 1 1 78 78 ALA CB C 13 18.61 . . . . . . . 78 ALA CB . 19867 2 59 . 1 1 78 78 ALA N N 15 122.0 . . . . . . . 78 ALA N . 19867 2 60 . 1 1 79 79 PHE C C 13 177.6 . . . . . . . 79 PHE C . 19867 2 61 . 1 1 79 79 PHE CA C 13 61.5 . . . . . . . 79 PHE CA . 19867 2 62 . 1 1 79 79 PHE CB C 13 38.33 . . . . . . . 79 PHE CB . 19867 2 63 . 1 1 79 79 PHE N N 15 119.0 . . . . . . . 79 PHE N . 19867 2 64 . 1 1 80 80 ALA C C 13 178.2 . . . . . . . 80 ALA C . 19867 2 65 . 1 1 80 80 ALA CA C 13 55.1 . . . . . . . 80 ALA CA . 19867 2 66 . 1 1 80 80 ALA CB C 13 17.97 . . . . . . . 80 ALA CB . 19867 2 67 . 1 1 80 80 ALA N N 15 121.0 . . . . . . . 80 ALA N . 19867 2 68 . 1 1 81 81 PHE C C 13 175.4 . . . . . . . 81 PHE C . 19867 2 69 . 1 1 81 81 PHE CA C 13 57.53 . . . . . . . 81 PHE CA . 19867 2 70 . 1 1 81 81 PHE CB C 13 39.28 . . . . . . . 81 PHE CB . 19867 2 71 . 1 1 81 81 PHE N N 15 118.0 . . . . . . . 81 PHE N . 19867 2 72 . 1 1 82 82 MET C C 13 177.8 . . . . . . . 82 MET C . 19867 2 73 . 1 1 82 82 MET CA C 13 60.16 . . . . . . . 82 MET CA . 19867 2 74 . 1 1 82 82 MET CB C 13 33.58 . . . . . . . 82 MET CB . 19867 2 75 . 1 1 82 82 MET N N 15 123.0 . . . . . . . 82 MET N . 19867 2 76 . 1 1 83 83 ILE C C 13 177.6 . . . . . . . 83 ILE C . 19867 2 77 . 1 1 83 83 ILE CA C 13 66.57 . . . . . . . 83 ILE CA . 19867 2 78 . 1 1 83 83 ILE CB C 13 38.95 . . . . . . . 83 ILE CB . 19867 2 79 . 1 1 83 83 ILE N N 15 119.0 . . . . . . . 83 ILE N . 19867 2 80 . 1 1 84 84 THR C C 13 174.5 . . . . . . . 84 THR C . 19867 2 81 . 1 1 84 84 THR CA C 13 62.33 . . . . . . . 84 THR CA . 19867 2 82 . 1 1 84 84 THR CB C 13 67.76 . . . . . . . 84 THR CB . 19867 2 83 . 1 1 84 84 THR N N 15 113.0 . . . . . . . 84 THR N . 19867 2 84 . 1 1 85 85 GLY C C 13 176.4 . . . . . . . 85 GLY C . 19867 2 85 . 1 1 85 85 GLY CA C 13 47.6 . . . . . . . 85 GLY CA . 19867 2 86 . 1 1 85 85 GLY N N 15 109.0 . . . . . . . 85 GLY N . 19867 2 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_RDC_list_1 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDC_list_1 _RDC_list.Entry_ID 19867 _RDC_list.ID 1 _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $sample_conditions_1 _RDC_list.Spectrometer_frequency_1H 600 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details . _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 1 '2D PISEMA' . . . 19867 1 2 '2D 13C-13C DARR' . . . 19867 1 3 '3D NCACX,NCOCX,CAN(CO)CX' . . . 19867 1 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 DNH . 1 1 31 31 VAL N N 15 . . 1 1 31 31 VAL H H 1 . 8.07 . . . . . . . . . . . . . . 19867 1 2 DNH . 1 1 32 32 TRP N N 15 . . 1 1 32 32 TRP H H 1 . 9.232 . . . . . . . . . . . . . . 19867 1 3 DNH . 1 1 33 33 PHE N N 15 . . 1 1 33 33 PHE H H 1 . 7.845 . . . . . . . . . . . . . . 19867 1 4 DNH . 1 1 34 34 VAL N N 15 . . 1 1 34 34 VAL H H 1 . 6.5 . . . . . . . . . . . . . . 19867 1 5 DNH . 1 1 35 35 SER N N 15 . . 1 1 35 35 SER H H 1 . 9.07 . . . . . . . . . . . . . . 19867 1 6 DNH . 1 1 36 36 LEU N N 15 . . 1 1 36 36 LEU H H 1 . 9.57 . . . . . . . . . . . . . . 19867 1 7 DNH . 1 1 37 37 PHE N N 15 . . 1 1 37 37 PHE H H 1 . 6.96 . . . . . . . . . . . . . . 19867 1 8 DNH . 1 1 38 38 ILE N N 15 . . 1 1 38 38 ILE H H 1 . 7.23 . . . . . . . . . . . . . . 19867 1 9 DNH . 1 1 39 39 GLY N N 15 . . 1 1 39 39 GLY H H 1 . 9.66 . . . . . . . . . . . . . . 19867 1 10 DNH . 1 1 40 40 LEU N N 15 . . 1 1 40 40 LEU H H 1 . 8.2 . . . . . . . . . . . . . . 19867 1 11 DNH . 1 1 41 41 MET N N 15 . . 1 1 41 41 MET H H 1 . 7.905 . . . . . . . . . . . . . . 19867 1 12 DNH . 1 1 42 42 LEU N N 15 . . 1 1 42 42 LEU H H 1 . 8.932 . . . . . . . . . . . . . . 19867 1 13 DNH . 1 1 43 43 ILE N N 15 . . 1 1 43 43 ILE H H 1 . 9.9 . . . . . . . . . . . . . . 19867 1 14 DNH . 1 1 45 45 LEU N N 15 . . 1 1 45 45 LEU H H 1 . 7.59 . . . . . . . . . . . . . . 19867 1 15 DNH . 1 1 46 46 ILE N N 15 . . 1 1 46 46 ILE H H 1 . 9.02 . . . . . . . . . . . . . . 19867 1 16 DNH . 1 1 47 47 TRP N N 15 . . 1 1 47 47 TRP H H 1 . 8.75 . . . . . . . . . . . . . . 19867 1 17 DNH . 1 1 48 48 LEU N N 15 . . 1 1 48 48 LEU H H 1 . 7.09 . . . . . . . . . . . . . . 19867 1 18 DNH . 1 1 49 49 MET N N 15 . . 1 1 49 49 MET H H 1 . 8.077 . . . . . . . . . . . . . . 19867 1 19 DNH . 1 1 50 50 VAL N N 15 . . 1 1 50 50 VAL H H 1 . 6.417 . . . . . . . . . . . . . . 19867 1 20 DNH . 1 1 51 51 PHE N N 15 . . 1 1 51 51 PHE H H 1 . 8.235 . . . . . . . . . . . . . . 19867 1 21 DNH . 1 1 53 53 LEU N N 15 . . 1 1 53 53 LEU H H 1 . 6.64 . . . . . . . . . . . . . . 19867 1 22 DNH . 1 1 73 73 TRP N N 15 . . 1 1 73 73 TRP H H 1 . 8.4 . . . . . . . . . . . . . . 19867 1 23 DNH . 1 1 74 74 ASN N N 15 . . 1 1 74 74 ASN H H 1 . 9.57 . . . . . . . . . . . . . . 19867 1 24 DNH . 1 1 75 75 TYR N N 15 . . 1 1 75 75 TYR H H 1 . 4.282 . . . . . . . . . . . . . . 19867 1 25 DNH . 1 1 76 76 ALA N N 15 . . 1 1 76 76 ALA H H 1 . 7.8 . . . . . . . . . . . . . . 19867 1 26 DNH . 1 1 77 77 ILE N N 15 . . 1 1 77 77 ILE H H 1 . 10.07 . . . . . . . . . . . . . . 19867 1 27 DNH . 1 1 78 78 ALA N N 15 . . 1 1 78 78 ALA H H 1 . 8.75 . . . . . . . . . . . . . . 19867 1 28 DNH . 1 1 79 79 PHE N N 15 . . 1 1 79 79 PHE H H 1 . 7.2 . . . . . . . . . . . . . . 19867 1 29 DNH . 1 1 80 80 ALA N N 15 . . 1 1 80 80 ALA H H 1 . 8.7 . . . . . . . . . . . . . . 19867 1 30 DNH . 1 1 81 81 PHE N N 15 . . 1 1 81 81 PHE H H 1 . 9.1 . . . . . . . . . . . . . . 19867 1 31 DNH . 1 1 82 82 MET N N 15 . . 1 1 82 82 MET H H 1 . 7.805 . . . . . . . . . . . . . . 19867 1 32 DNH . 1 1 83 83 ILE N N 15 . . 1 1 83 83 ILE H H 1 . 6.06 . . . . . . . . . . . . . . 19867 1 33 DNH . 1 1 84 84 THR N N 15 . . 1 1 84 84 THR H H 1 . 9.17 . . . . . . . . . . . . . . 19867 1 34 DNH . 1 1 85 85 GLY N N 15 . . 1 1 85 85 GLY H H 1 . 9.77 . . . . . . . . . . . . . . 19867 1 35 DNH . 1 1 86 86 LEU N N 15 . . 1 1 86 86 LEU H H 1 . 6.62 . . . . . . . . . . . . . . 19867 1 36 DNH . 1 1 87 87 LEU N N 15 . . 1 1 87 87 LEU H H 1 . 7.95 . . . . . . . . . . . . . . 19867 1 37 DNH . 1 1 88 88 LEU N N 15 . . 1 1 88 88 LEU H H 1 . 8.57 . . . . . . . . . . . . . . 19867 1 38 DNH . 1 1 89 89 THR N N 15 . . 1 1 89 89 THR H H 1 . 10.357 . . . . . . . . . . . . . . 19867 1 39 DNH . 1 1 90 90 MET N N 15 . . 1 1 90 90 MET H H 1 . 8.797 . . . . . . . . . . . . . . 19867 1 40 DNH . 1 1 91 91 ARG N N 15 . . 1 1 91 91 ARG H H 1 . 4.734 . . . . . . . . . . . . . . 19867 1 stop_ save_