data_27028 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27028 _Entry.Title ; side-chain methyl order parameters, stereospecific resonance assignments, and relaxation rates for Zn(II) CzrA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-02-07 _Entry.Accession_date 2017-02-07 _Entry.Last_release_date 2017-02-07 _Entry.Original_release_date 2017-02-07 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 Daiana Capdevila . A. . . 27028 2 Joseph Braymer . J. . . 27028 3 Katherine Edmonds . A. . . 27028 4 Hongwei Wu . . . . 27028 5 David Giedroc . P. . . 27028 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 'not applicable' 'not applicable' . 27028 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Giedroc lab, Indiana University' . 27028 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27028 heteronucl_T2_relaxation 1 27028 order_parameters 4 27028 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 58 27028 '1H chemical shifts' 174 27028 'T2 relaxation values' 58 27028 'order parameters' 232 27028 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 3 . . 2018-05-02 2017-02-07 update author 'add order parameters for 30C and 35C' 27028 2 . . 2017-05-17 2017-02-07 update BMRB 'update entry citation' 27028 1 . . 2017-04-05 2017-02-07 original author 'original release' 27028 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15177 'Resonance assignments of CzrA in apo form' 27028 BMRB 26959 'side-chain methyl order parameters, stereospecific resonance assignments, and relaxation rates for apo CzrA' 27028 BMRB 7376 'Resonance assignments of CzrA in complex with Zinc ion' 27028 BMRB 7377 'Resonance assignments of CzrA in complex with DNA' 27028 PDB 1R1U 'crystal structure of CzrA in apo form' 27028 PDB 1R1V 'crystal structure of CzrA in Zn(II) form' 27028 PDB 2KJB 'Solution structure of CzrA in the DNA bound state' 27028 PDB 2KJC 'Soluction structure of CzrA in the Zn(II) state' 27028 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27028 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28348247 _Citation.Full_citation . _Citation.Title ; Entropy redistribution controls allostery in a metalloregulatory protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 114 _Citation.Journal_issue 17 _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 4424 _Citation.Page_last 4429 _Citation.Year 2017 _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 Daiana Capdevila . A. . . 27028 1 2 Joseph Braymer . J. . . 27028 1 3 Katherine Edmonds . A. . . 27028 1 4 Hongwei Wu . . . . 27028 1 5 David Giedroc . P. . . 27028 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27028 _Assembly.ID 1 _Assembly.Name 'CzrA homodimer' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic 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 CzrA1 1 $CzrA_chain A . yes native no no . . . 27028 1 2 CzrA2 1 $CzrA_chain B . yes native no no . . . 27028 1 3 Zn1 2 $entity_ZN C . no native no no . . . 27028 1 4 Zn2 2 $entity_ZN D . no native no no . . . 27028 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1R1V . . X-ray 2.3 . . 27028 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'transcriptional repressor' 27028 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CzrA_chain _Entity.Sf_category entity _Entity.Sf_framecode CzrA_chain _Entity.Entry_ID 27028 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CzrA_chain _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 ; MAEQYSEINTDTLERVTEIF KALGDYNRIRIMELLSVSEA SVGHISHQLNLSQSNVSHQL KLLKSVHLVKAKRQGQSMIY SLDDIHVATMLKQAIHHANH PKESGL ; _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 106 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'transcriptional repressor' 27028 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 . MET . 27028 1 2 . ALA . 27028 1 3 . GLU . 27028 1 4 . GLN . 27028 1 5 . TYR . 27028 1 6 . SER . 27028 1 7 . GLU . 27028 1 8 . ILE . 27028 1 9 . ASN . 27028 1 10 . THR . 27028 1 11 . ASP . 27028 1 12 . THR . 27028 1 13 . LEU . 27028 1 14 . GLU . 27028 1 15 . ARG . 27028 1 16 . VAL . 27028 1 17 . THR . 27028 1 18 . GLU . 27028 1 19 . ILE . 27028 1 20 . PHE . 27028 1 21 . LYS . 27028 1 22 . ALA . 27028 1 23 . LEU . 27028 1 24 . GLY . 27028 1 25 . ASP . 27028 1 26 . TYR . 27028 1 27 . ASN . 27028 1 28 . ARG . 27028 1 29 . ILE . 27028 1 30 . ARG . 27028 1 31 . ILE . 27028 1 32 . MET . 27028 1 33 . GLU . 27028 1 34 . LEU . 27028 1 35 . LEU . 27028 1 36 . SER . 27028 1 37 . VAL . 27028 1 38 . SER . 27028 1 39 . GLU . 27028 1 40 . ALA . 27028 1 41 . SER . 27028 1 42 . VAL . 27028 1 43 . GLY . 27028 1 44 . HIS . 27028 1 45 . ILE . 27028 1 46 . SER . 27028 1 47 . HIS . 27028 1 48 . GLN . 27028 1 49 . LEU . 27028 1 50 . ASN . 27028 1 51 . LEU . 27028 1 52 . SER . 27028 1 53 . GLN . 27028 1 54 . SER . 27028 1 55 . ASN . 27028 1 56 . VAL . 27028 1 57 . SER . 27028 1 58 . HIS . 27028 1 59 . GLN . 27028 1 60 . LEU . 27028 1 61 . LYS . 27028 1 62 . LEU . 27028 1 63 . LEU . 27028 1 64 . LYS . 27028 1 65 . SER . 27028 1 66 . VAL . 27028 1 67 . HIS . 27028 1 68 . LEU . 27028 1 69 . VAL . 27028 1 70 . LYS . 27028 1 71 . ALA . 27028 1 72 . LYS . 27028 1 73 . ARG . 27028 1 74 . GLN . 27028 1 75 . GLY . 27028 1 76 . GLN . 27028 1 77 . SER . 27028 1 78 . MET . 27028 1 79 . ILE . 27028 1 80 . TYR . 27028 1 81 . SER . 27028 1 82 . LEU . 27028 1 83 . ASP . 27028 1 84 . ASP . 27028 1 85 . ILE . 27028 1 86 . HIS . 27028 1 87 . VAL . 27028 1 88 . ALA . 27028 1 89 . THR . 27028 1 90 . MET . 27028 1 91 . LEU . 27028 1 92 . LYS . 27028 1 93 . GLN . 27028 1 94 . ALA . 27028 1 95 . ILE . 27028 1 96 . HIS . 27028 1 97 . HIS . 27028 1 98 . ALA . 27028 1 99 . ASN . 27028 1 100 . HIS . 27028 1 101 . PRO . 27028 1 102 . LYS . 27028 1 103 . GLU . 27028 1 104 . SER . 27028 1 105 . GLY . 27028 1 106 . LEU . 27028 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 27028 1 . ALA 2 2 27028 1 . GLU 3 3 27028 1 . GLN 4 4 27028 1 . TYR 5 5 27028 1 . SER 6 6 27028 1 . GLU 7 7 27028 1 . ILE 8 8 27028 1 . ASN 9 9 27028 1 . THR 10 10 27028 1 . ASP 11 11 27028 1 . THR 12 12 27028 1 . LEU 13 13 27028 1 . GLU 14 14 27028 1 . ARG 15 15 27028 1 . VAL 16 16 27028 1 . THR 17 17 27028 1 . GLU 18 18 27028 1 . ILE 19 19 27028 1 . PHE 20 20 27028 1 . LYS 21 21 27028 1 . ALA 22 22 27028 1 . LEU 23 23 27028 1 . GLY 24 24 27028 1 . ASP 25 25 27028 1 . TYR 26 26 27028 1 . ASN 27 27 27028 1 . ARG 28 28 27028 1 . ILE 29 29 27028 1 . ARG 30 30 27028 1 . ILE 31 31 27028 1 . MET 32 32 27028 1 . GLU 33 33 27028 1 . LEU 34 34 27028 1 . LEU 35 35 27028 1 . SER 36 36 27028 1 . VAL 37 37 27028 1 . SER 38 38 27028 1 . GLU 39 39 27028 1 . ALA 40 40 27028 1 . SER 41 41 27028 1 . VAL 42 42 27028 1 . GLY 43 43 27028 1 . HIS 44 44 27028 1 . ILE 45 45 27028 1 . SER 46 46 27028 1 . HIS 47 47 27028 1 . GLN 48 48 27028 1 . LEU 49 49 27028 1 . ASN 50 50 27028 1 . LEU 51 51 27028 1 . SER 52 52 27028 1 . GLN 53 53 27028 1 . SER 54 54 27028 1 . ASN 55 55 27028 1 . VAL 56 56 27028 1 . SER 57 57 27028 1 . HIS 58 58 27028 1 . GLN 59 59 27028 1 . LEU 60 60 27028 1 . LYS 61 61 27028 1 . LEU 62 62 27028 1 . LEU 63 63 27028 1 . LYS 64 64 27028 1 . SER 65 65 27028 1 . VAL 66 66 27028 1 . HIS 67 67 27028 1 . LEU 68 68 27028 1 . VAL 69 69 27028 1 . LYS 70 70 27028 1 . ALA 71 71 27028 1 . LYS 72 72 27028 1 . ARG 73 73 27028 1 . GLN 74 74 27028 1 . GLY 75 75 27028 1 . GLN 76 76 27028 1 . SER 77 77 27028 1 . MET 78 78 27028 1 . ILE 79 79 27028 1 . TYR 80 80 27028 1 . SER 81 81 27028 1 . LEU 82 82 27028 1 . ASP 83 83 27028 1 . ASP 84 84 27028 1 . ILE 85 85 27028 1 . HIS 86 86 27028 1 . VAL 87 87 27028 1 . ALA 88 88 27028 1 . THR 89 89 27028 1 . MET 90 90 27028 1 . LEU 91 91 27028 1 . LYS 92 92 27028 1 . GLN 93 93 27028 1 . ALA 94 94 27028 1 . ILE 95 95 27028 1 . HIS 96 96 27028 1 . HIS 97 97 27028 1 . ALA 98 98 27028 1 . ASN 99 99 27028 1 . HIS 100 100 27028 1 . PRO 101 101 27028 1 . LYS 102 102 27028 1 . GLU 103 103 27028 1 . SER 104 104 27028 1 . GLY 105 105 27028 1 . LEU 106 106 27028 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 27028 _Entity.ID 2 _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 2 _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 27028 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 27028 2 ZN 'Three letter code' 27028 2 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 27028 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27028 _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 $CzrA_chain . 1280 organism . 'Staphylococcus aureus' 'Staphylococcus aureus' . . Bacteria . Staphylococcus aureus . . . . . . . . . . . . . 27028 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 27028 _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 $CzrA_chain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET3a . . . 27028 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 27028 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _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 . _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 27028 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 27028 ZN [Zn++] SMILES CACTVS 3.341 27028 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 27028 ZN [Zn+2] SMILES ACDLabs 10.04 27028 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 27028 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27028 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 27028 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27028 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 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 27028 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N-13C _Sample.Sf_category sample _Sample.Sf_framecode 15N-13C _Sample.Entry_ID 27028 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Double-labeled sample' _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 CzrA_chain '[U-13C; U-15N]' . . 1 $CzrA_chain . . 0.25 . . mM . . . . 27028 1 2 MES 'natural abundance' . . . . . . 10 . . mM . . . . 27028 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27028 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 27028 1 5 DSS 'natural abundance' . . . . . . 0.4 . . mM . . . . 27028 1 6 'zinc chloride' 'natural abundance' . . . . . . 0.25 . . mM . . . . 27028 1 stop_ save_ save_ILVAM _Sample.Sf_category sample _Sample.Sf_framecode ILVAM _Sample.Entry_ID 27028 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; Protein expressed in 100% D2O using 2H, 12C glucose as carbon source, 15N ammonium chloride as nitrogen source, with added 1H,13C-methyl-labeled alanine and methionine, and alphaketoisovalerate and alphaketobutyrate for labeling ILV methyls. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 CzrA_chain '[U-12C; U-15N; U-2H; Ala, Met, Leu, Val, Ile-d methyl 100%-1H; Ala, Met, Leu, Val, Ile-d methyl 100%-13C]' . . 1 $CzrA_chain . . 0.25 . . mM . . . . 27028 2 2 MES [U-2H] . . . . . . 10 . . mM . . . . 27028 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27028 2 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 27028 2 5 DSS 'natural abundance' . . . . . . 0.4 . . mM . . . . 27028 2 6 'zinc chloride' 'natural abundance' . . . . . . 0.25 . . mM . . . . 27028 2 stop_ save_ save_10percent13C _Sample.Sf_category sample _Sample.Sf_framecode 10percent13C _Sample.Entry_ID 27028 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '10 percent 13C for stereospecific assignments' _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 CzrA_chain '[U-10% 13C; U-99% 15N]' . . 1 $CzrA_chain . . 0.25 . . mM . . . . 27028 3 2 MES 'natural abundance' . . . . . . 10 . . mM . . . . 27028 3 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27028 3 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 27028 3 5 DSS 'natural abundance' . . . . . . 0.4 . . mM . . . . 27028 3 6 'zinc chloride' 'natural abundance' . . . . . . 0.25 . . mM . . . . 27028 3 stop_ save_ ####################### # Sample conditions # ####################### save_25C _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode 25C _Sample_condition_list.Entry_ID 27028 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6 . pH 27028 1 pressure 1 . atm 27028 1 temperature 298 . K 27028 1 stop_ save_ save_30C _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode 30C _Sample_condition_list.Entry_ID 27028 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6 . pH 27028 2 pressure 1 . atm 27028 2 temperature 303 . K 27028 2 stop_ save_ save_35C _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode 35C _Sample_condition_list.Entry_ID 27028 _Sample_condition_list.ID 3 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6 . pH 27028 3 pressure 1 . atm 27028 3 temperature 308 . K 27028 3 stop_ save_ save_40C _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode 40C _Sample_condition_list.Entry_ID 27028 _Sample_condition_list.ID 4 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6 . pH 27028 4 pressure 1 . atm 27028 4 temperature 313 . K 27028 4 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 27028 _Software.ID 1 _Software.Type . _Software.Name VNMRJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 27028 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27028 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27028 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27028 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27028 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27028 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27028 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27028 3 'data analysis' 27028 3 'peak picking' 27028 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_v800 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode v800 _NMR_spectrometer.Entry_ID 27028 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_v600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode v600 _NMR_spectrometer.Entry_ID 27028 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 27028 _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 v800 Varian INOVA . 800 . . . 27028 1 2 v600 Varian INOVA . 600 . . . 27028 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 27028 _Experiment_list.ID 1 _Experiment_list.Details ; Methyl order parameter data recorded using the latest version of the experiments by Tugarinov, Sprangers, Kay (J.Am.Chem.Soc. 129,1743). Slow-timescale dynamics recorded using the latest version of the experiments by Korzhnev, Kay, et al. (J.Am.Chem.Soc. 126, 3964). ; loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $10percent13C isotropic . . 4 $40C . . . 1 $v800 . . . . . . . . . . . . . . . . 27028 1 2 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 2 $ILVAM isotropic . . 4 $40C . . . 1 $v800 . . . . . . . . . . . . . . . . 27028 1 3 '2D 1H-13C CPMG HMQC relaxation dispersion' no . . . . . . . . . . 2 $ILVAM isotropic . . 1 $25C . . . 1 $v800 . . . . . . . . . . . . . . . . 27028 1 4 '2D 1H-13C order parameter' no . . . . . . . . . . 2 $ILVAM isotropic . . 1 $25C . . . 2 $v600 . . . . . . . . . . . . . . . . 27028 1 5 '2D 1H-13C order parameter' no . . . . . . . . . . 2 $ILVAM isotropic . . 4 $40C . . . 2 $v600 . . . . . . . . . . . . . . . . 27028 1 6 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $ILVAM isotropic . . 1 $25C . . . . . . . . . . . . . . . . . . . . . 27028 1 7 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $ILVAM isotropic . . 2 $30C . . . . . . . . . . . . . . . . . . . . . 27028 1 8 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $ILVAM isotropic . . 3 $35C . . . . . . . . . . . . . . . . . . . . . 27028 1 9 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $ILVAM isotropic . . 4 $40C . . . . . . . . . . . . . . . . . . . . . 27028 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 27028 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27028 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27028 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 27028 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $25C _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HSQC' . . . 27028 1 2 '3D 1H-13C NOESY aliphatic' . . . 27028 1 6 '2D 1H-13C HSQC' . . . 27028 1 7 '2D 1H-13C HSQC' . . . 27028 1 8 '2D 1H-13C HSQC' . . . 27028 1 9 '2D 1H-13C HSQC' . . . 27028 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 $VNMRJ . . 27028 1 2 $NMRPipe . . 27028 1 3 $SPARKY . . 27028 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.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 2 2 ALA HB1 H 1 1.502 0.01 . 1 . . . . . 2 ALA MB . 27028 1 2 . 1 1 2 2 ALA HB2 H 1 1.502 0.01 . 1 . . . . . 2 ALA MB . 27028 1 3 . 1 1 2 2 ALA HB3 H 1 1.502 0.01 . 1 . . . . . 2 ALA MB . 27028 1 4 . 1 1 2 2 ALA CB C 13 19.076 0.05 . 1 . . . . . 2 ALA CB . 27028 1 5 . 1 1 8 8 ILE HD11 H 1 0.739 0.01 . 1 . . . . . 8 ILE MD . 27028 1 6 . 1 1 8 8 ILE HD12 H 1 0.739 0.01 . 1 . . . . . 8 ILE MD . 27028 1 7 . 1 1 8 8 ILE HD13 H 1 0.739 0.01 . 1 . . . . . 8 ILE MD . 27028 1 8 . 1 1 8 8 ILE CD1 C 13 11.879 0.05 . 1 . . . . . 8 ILE CD1 . 27028 1 9 . 1 1 13 13 LEU HD11 H 1 0.794 0.01 . 1 . . . . . 13 LEU MD1 . 27028 1 10 . 1 1 13 13 LEU HD12 H 1 0.794 0.01 . 1 . . . . . 13 LEU MD1 . 27028 1 11 . 1 1 13 13 LEU HD13 H 1 0.794 0.01 . 1 . . . . . 13 LEU MD1 . 27028 1 12 . 1 1 13 13 LEU HD21 H 1 0.608 0.01 . 1 . . . . . 13 LEU MD2 . 27028 1 13 . 1 1 13 13 LEU HD22 H 1 0.608 0.01 . 1 . . . . . 13 LEU MD2 . 27028 1 14 . 1 1 13 13 LEU HD23 H 1 0.608 0.01 . 1 . . . . . 13 LEU MD2 . 27028 1 15 . 1 1 13 13 LEU CD1 C 13 25.470 0.05 . 1 . . . . . 13 LEU CD1 . 27028 1 16 . 1 1 13 13 LEU CD2 C 13 21.073 0.05 . 1 . . . . . 13 LEU CD2 . 27028 1 17 . 1 1 16 16 VAL HG11 H 1 0.893 0.01 . 1 . . . . . 16 VAL MG1 . 27028 1 18 . 1 1 16 16 VAL HG12 H 1 0.893 0.01 . 1 . . . . . 16 VAL MG1 . 27028 1 19 . 1 1 16 16 VAL HG13 H 1 0.893 0.01 . 1 . . . . . 16 VAL MG1 . 27028 1 20 . 1 1 16 16 VAL HG21 H 1 0.872 0.01 . 1 . . . . . 16 VAL MG2 . 27028 1 21 . 1 1 16 16 VAL HG22 H 1 0.872 0.01 . 1 . . . . . 16 VAL MG2 . 27028 1 22 . 1 1 16 16 VAL HG23 H 1 0.872 0.01 . 1 . . . . . 16 VAL MG2 . 27028 1 23 . 1 1 16 16 VAL CG1 C 13 23.116 0.05 . 1 . . . . . 16 VAL CG1 . 27028 1 24 . 1 1 16 16 VAL CG2 C 13 24.235 0.05 . 1 . . . . . 16 VAL CG2 . 27028 1 25 . 1 1 19 19 ILE HD11 H 1 0.836 0.01 . 1 . . . . . 19 ILE MD . 27028 1 26 . 1 1 19 19 ILE HD12 H 1 0.836 0.01 . 1 . . . . . 19 ILE MD . 27028 1 27 . 1 1 19 19 ILE HD13 H 1 0.836 0.01 . 1 . . . . . 19 ILE MD . 27028 1 28 . 1 1 19 19 ILE CD1 C 13 13.670 0.05 . 1 . . . . . 19 ILE CD1 . 27028 1 29 . 1 1 22 22 ALA HB1 H 1 1.402 0.01 . 1 . . . . . 22 ALA MB . 27028 1 30 . 1 1 22 22 ALA HB2 H 1 1.402 0.01 . 1 . . . . . 22 ALA MB . 27028 1 31 . 1 1 22 22 ALA HB3 H 1 1.402 0.01 . 1 . . . . . 22 ALA MB . 27028 1 32 . 1 1 22 22 ALA CB C 13 18.775 0.05 . 1 . . . . . 22 ALA CB . 27028 1 33 . 1 1 23 23 LEU HD11 H 1 0.023 0.01 . 1 . . . . . 23 LEU MD1 . 27028 1 34 . 1 1 23 23 LEU HD12 H 1 0.023 0.01 . 1 . . . . . 23 LEU MD1 . 27028 1 35 . 1 1 23 23 LEU HD13 H 1 0.023 0.01 . 1 . . . . . 23 LEU MD1 . 27028 1 36 . 1 1 23 23 LEU HD21 H 1 0.475 0.01 . 1 . . . . . 23 LEU MD2 . 27028 1 37 . 1 1 23 23 LEU HD22 H 1 0.475 0.01 . 1 . . . . . 23 LEU MD2 . 27028 1 38 . 1 1 23 23 LEU HD23 H 1 0.475 0.01 . 1 . . . . . 23 LEU MD2 . 27028 1 39 . 1 1 23 23 LEU CD1 C 13 25.084 0.05 . 1 . . . . . 23 LEU CD1 . 27028 1 40 . 1 1 23 23 LEU CD2 C 13 23.347 0.05 . 1 . . . . . 23 LEU CD2 . 27028 1 41 . 1 1 29 29 ILE HD11 H 1 0.938 0.01 . 1 . . . . . 29 ILE MD . 27028 1 42 . 1 1 29 29 ILE HD12 H 1 0.938 0.01 . 1 . . . . . 29 ILE MD . 27028 1 43 . 1 1 29 29 ILE HD13 H 1 0.938 0.01 . 1 . . . . . 29 ILE MD . 27028 1 44 . 1 1 29 29 ILE CD1 C 13 11.283 0.05 . 1 . . . . . 29 ILE CD1 . 27028 1 45 . 1 1 31 31 ILE HD11 H 1 0.574 0.01 . 1 . . . . . 31 ILE MD . 27028 1 46 . 1 1 31 31 ILE HD12 H 1 0.574 0.01 . 1 . . . . . 31 ILE MD . 27028 1 47 . 1 1 31 31 ILE HD13 H 1 0.574 0.01 . 1 . . . . . 31 ILE MD . 27028 1 48 . 1 1 31 31 ILE CD1 C 13 13.902 0.05 . 1 . . . . . 31 ILE CD1 . 27028 1 49 . 1 1 32 32 MET HE1 H 1 1.828 0.01 . 1 . . . . . 32 MET ME . 27028 1 50 . 1 1 32 32 MET HE2 H 1 1.828 0.01 . 1 . . . . . 32 MET ME . 27028 1 51 . 1 1 32 32 MET HE3 H 1 1.828 0.01 . 1 . . . . . 32 MET ME . 27028 1 52 . 1 1 32 32 MET CE C 13 18.031 0.05 . 1 . . . . . 32 MET CE . 27028 1 53 . 1 1 34 34 LEU HD11 H 1 0.808 0.01 . 1 . . . . . 34 LEU MD1 . 27028 1 54 . 1 1 34 34 LEU HD12 H 1 0.808 0.01 . 1 . . . . . 34 LEU MD1 . 27028 1 55 . 1 1 34 34 LEU HD13 H 1 0.808 0.01 . 1 . . . . . 34 LEU MD1 . 27028 1 56 . 1 1 34 34 LEU HD21 H 1 0.830 0.01 . 1 . . . . . 34 LEU MD2 . 27028 1 57 . 1 1 34 34 LEU HD22 H 1 0.830 0.01 . 1 . . . . . 34 LEU MD2 . 27028 1 58 . 1 1 34 34 LEU HD23 H 1 0.830 0.01 . 1 . . . . . 34 LEU MD2 . 27028 1 59 . 1 1 34 34 LEU CD1 C 13 26.833 0.05 . 1 . . . . . 34 LEU CD1 . 27028 1 60 . 1 1 34 34 LEU CD2 C 13 26.622 0.05 . 1 . . . . . 34 LEU CD2 . 27028 1 61 . 1 1 35 35 LEU HD11 H 1 0.617 0.01 . 1 . . . . . 35 LEU MD1 . 27028 1 62 . 1 1 35 35 LEU HD12 H 1 0.617 0.01 . 1 . . . . . 35 LEU MD1 . 27028 1 63 . 1 1 35 35 LEU HD13 H 1 0.617 0.01 . 1 . . . . . 35 LEU MD1 . 27028 1 64 . 1 1 35 35 LEU HD21 H 1 0.915 0.01 . 1 . . . . . 35 LEU MD2 . 27028 1 65 . 1 1 35 35 LEU HD22 H 1 0.915 0.01 . 1 . . . . . 35 LEU MD2 . 27028 1 66 . 1 1 35 35 LEU HD23 H 1 0.915 0.01 . 1 . . . . . 35 LEU MD2 . 27028 1 67 . 1 1 35 35 LEU CD1 C 13 26.744 0.05 . 1 . . . . . 35 LEU CD1 . 27028 1 68 . 1 1 35 35 LEU CD2 C 13 23.025 0.05 . 1 . . . . . 35 LEU CD2 . 27028 1 69 . 1 1 37 37 VAL HG11 H 1 0.967 0.01 . 1 . . . . . 37 VAL MG1 . 27028 1 70 . 1 1 37 37 VAL HG12 H 1 0.967 0.01 . 1 . . . . . 37 VAL MG1 . 27028 1 71 . 1 1 37 37 VAL HG13 H 1 0.967 0.01 . 1 . . . . . 37 VAL MG1 . 27028 1 72 . 1 1 37 37 VAL HG21 H 1 1.036 0.01 . 1 . . . . . 37 VAL MG2 . 27028 1 73 . 1 1 37 37 VAL HG22 H 1 1.036 0.01 . 1 . . . . . 37 VAL MG2 . 27028 1 74 . 1 1 37 37 VAL HG23 H 1 1.036 0.01 . 1 . . . . . 37 VAL MG2 . 27028 1 75 . 1 1 37 37 VAL CG1 C 13 21.093 0.05 . 1 . . . . . 37 VAL CG1 . 27028 1 76 . 1 1 37 37 VAL CG2 C 13 21.521 0.05 . 1 . . . . . 37 VAL CG2 . 27028 1 77 . 1 1 40 40 ALA HB1 H 1 1.375 0.01 . 1 . . . . . 40 ALA MB . 27028 1 78 . 1 1 40 40 ALA HB2 H 1 1.375 0.01 . 1 . . . . . 40 ALA MB . 27028 1 79 . 1 1 40 40 ALA HB3 H 1 1.375 0.01 . 1 . . . . . 40 ALA MB . 27028 1 80 . 1 1 40 40 ALA CB C 13 24.539 0.05 . 1 . . . . . 40 ALA CB . 27028 1 81 . 1 1 42 42 VAL HG11 H 1 0.909 0.01 . 1 . . . . . 42 VAL MG1 . 27028 1 82 . 1 1 42 42 VAL HG12 H 1 0.909 0.01 . 1 . . . . . 42 VAL MG1 . 27028 1 83 . 1 1 42 42 VAL HG13 H 1 0.909 0.01 . 1 . . . . . 42 VAL MG1 . 27028 1 84 . 1 1 42 42 VAL HG21 H 1 1.072 0.01 . 1 . . . . . 42 VAL MG2 . 27028 1 85 . 1 1 42 42 VAL HG22 H 1 1.072 0.01 . 1 . . . . . 42 VAL MG2 . 27028 1 86 . 1 1 42 42 VAL HG23 H 1 1.072 0.01 . 1 . . . . . 42 VAL MG2 . 27028 1 87 . 1 1 42 42 VAL CG1 C 13 20.857 0.05 . 1 . . . . . 42 VAL CG1 . 27028 1 88 . 1 1 42 42 VAL CG2 C 13 23.522 0.05 . 1 . . . . . 42 VAL CG2 . 27028 1 89 . 1 1 45 45 ILE HD11 H 1 0.671 0.01 . 1 . . . . . 45 ILE MD . 27028 1 90 . 1 1 45 45 ILE HD12 H 1 0.671 0.01 . 1 . . . . . 45 ILE MD . 27028 1 91 . 1 1 45 45 ILE HD13 H 1 0.671 0.01 . 1 . . . . . 45 ILE MD . 27028 1 92 . 1 1 45 45 ILE CD1 C 13 14.065 0.05 . 1 . . . . . 45 ILE CD1 . 27028 1 93 . 1 1 49 49 LEU HD11 H 1 0.587 0.01 . 1 . . . . . 49 LEU MD1 . 27028 1 94 . 1 1 49 49 LEU HD12 H 1 0.587 0.01 . 1 . . . . . 49 LEU MD1 . 27028 1 95 . 1 1 49 49 LEU HD13 H 1 0.587 0.01 . 1 . . . . . 49 LEU MD1 . 27028 1 96 . 1 1 49 49 LEU HD21 H 1 0.705 0.01 . 1 . . . . . 49 LEU MD2 . 27028 1 97 . 1 1 49 49 LEU HD22 H 1 0.705 0.01 . 1 . . . . . 49 LEU MD2 . 27028 1 98 . 1 1 49 49 LEU HD23 H 1 0.705 0.01 . 1 . . . . . 49 LEU MD2 . 27028 1 99 . 1 1 49 49 LEU CD1 C 13 27.480 0.05 . 1 . . . . . 49 LEU CD1 . 27028 1 100 . 1 1 49 49 LEU CD2 C 13 22.044 0.05 . 1 . . . . . 49 LEU CD2 . 27028 1 101 . 1 1 51 51 LEU HD11 H 1 0.617 0.01 . 1 . . . . . 51 LEU MD1 . 27028 1 102 . 1 1 51 51 LEU HD12 H 1 0.617 0.01 . 1 . . . . . 51 LEU MD1 . 27028 1 103 . 1 1 51 51 LEU HD13 H 1 0.617 0.01 . 1 . . . . . 51 LEU MD1 . 27028 1 104 . 1 1 51 51 LEU HD21 H 1 0.840 0.01 . 1 . . . . . 51 LEU MD2 . 27028 1 105 . 1 1 51 51 LEU HD22 H 1 0.840 0.01 . 1 . . . . . 51 LEU MD2 . 27028 1 106 . 1 1 51 51 LEU HD23 H 1 0.840 0.01 . 1 . . . . . 51 LEU MD2 . 27028 1 107 . 1 1 51 51 LEU CD1 C 13 25.130 0.05 . 1 . . . . . 51 LEU CD1 . 27028 1 108 . 1 1 51 51 LEU CD2 C 13 22.622 0.05 . 1 . . . . . 51 LEU CD2 . 27028 1 109 . 1 1 56 56 VAL HG11 H 1 0.817 0.01 . 1 . . . . . 56 VAL MG1 . 27028 1 110 . 1 1 56 56 VAL HG12 H 1 0.817 0.01 . 1 . . . . . 56 VAL MG1 . 27028 1 111 . 1 1 56 56 VAL HG13 H 1 0.817 0.01 . 1 . . . . . 56 VAL MG1 . 27028 1 112 . 1 1 56 56 VAL HG21 H 1 0.843 0.01 . 1 . . . . . 56 VAL MG2 . 27028 1 113 . 1 1 56 56 VAL HG22 H 1 0.843 0.01 . 1 . . . . . 56 VAL MG2 . 27028 1 114 . 1 1 56 56 VAL HG23 H 1 0.843 0.01 . 1 . . . . . 56 VAL MG2 . 27028 1 115 . 1 1 56 56 VAL CG1 C 13 22.548 0.05 . 1 . . . . . 56 VAL CG1 . 27028 1 116 . 1 1 56 56 VAL CG2 C 13 24.864 0.05 . 1 . . . . . 56 VAL CG2 . 27028 1 117 . 1 1 60 60 LEU HD11 H 1 -0.194 0.01 . 1 . . . . . 60 LEU MD1 . 27028 1 118 . 1 1 60 60 LEU HD12 H 1 -0.194 0.01 . 1 . . . . . 60 LEU MD1 . 27028 1 119 . 1 1 60 60 LEU HD13 H 1 -0.194 0.01 . 1 . . . . . 60 LEU MD1 . 27028 1 120 . 1 1 60 60 LEU HD21 H 1 0.347 0.01 . 1 . . . . . 60 LEU MD2 . 27028 1 121 . 1 1 60 60 LEU HD22 H 1 0.347 0.01 . 1 . . . . . 60 LEU MD2 . 27028 1 122 . 1 1 60 60 LEU HD23 H 1 0.347 0.01 . 1 . . . . . 60 LEU MD2 . 27028 1 123 . 1 1 60 60 LEU CD1 C 13 25.891 0.05 . 1 . . . . . 60 LEU CD1 . 27028 1 124 . 1 1 60 60 LEU CD2 C 13 22.022 0.05 . 1 . . . . . 60 LEU CD2 . 27028 1 125 . 1 1 62 62 LEU HD11 H 1 0.834 0.01 . 1 . . . . . 62 LEU MD1 . 27028 1 126 . 1 1 62 62 LEU HD12 H 1 0.834 0.01 . 1 . . . . . 62 LEU MD1 . 27028 1 127 . 1 1 62 62 LEU HD13 H 1 0.834 0.01 . 1 . . . . . 62 LEU MD1 . 27028 1 128 . 1 1 62 62 LEU HD21 H 1 0.794 0.01 . 1 . . . . . 62 LEU MD2 . 27028 1 129 . 1 1 62 62 LEU HD22 H 1 0.794 0.01 . 1 . . . . . 62 LEU MD2 . 27028 1 130 . 1 1 62 62 LEU HD23 H 1 0.794 0.01 . 1 . . . . . 62 LEU MD2 . 27028 1 131 . 1 1 62 62 LEU CD1 C 13 24.396 0.05 . 1 . . . . . 62 LEU CD1 . 27028 1 132 . 1 1 62 62 LEU CD2 C 13 23.482 0.05 . 1 . . . . . 62 LEU CD2 . 27028 1 133 . 1 1 63 63 LEU HD11 H 1 0.720 0.01 . 1 . . . . . 63 LEU MD1 . 27028 1 134 . 1 1 63 63 LEU HD12 H 1 0.720 0.01 . 1 . . . . . 63 LEU MD1 . 27028 1 135 . 1 1 63 63 LEU HD13 H 1 0.720 0.01 . 1 . . . . . 63 LEU MD1 . 27028 1 136 . 1 1 63 63 LEU HD21 H 1 0.796 0.01 . 1 . . . . . 63 LEU MD2 . 27028 1 137 . 1 1 63 63 LEU HD22 H 1 0.796 0.01 . 1 . . . . . 63 LEU MD2 . 27028 1 138 . 1 1 63 63 LEU HD23 H 1 0.796 0.01 . 1 . . . . . 63 LEU MD2 . 27028 1 139 . 1 1 63 63 LEU CD1 C 13 24.043 0.05 . 1 . . . . . 63 LEU CD1 . 27028 1 140 . 1 1 63 63 LEU CD2 C 13 22.870 0.05 . 1 . . . . . 63 LEU CD2 . 27028 1 141 . 1 1 66 66 VAL HG11 H 1 0.904 0.01 . 1 . . . . . 66 VAL MG1 . 27028 1 142 . 1 1 66 66 VAL HG12 H 1 0.904 0.01 . 1 . . . . . 66 VAL MG1 . 27028 1 143 . 1 1 66 66 VAL HG13 H 1 0.904 0.01 . 1 . . . . . 66 VAL MG1 . 27028 1 144 . 1 1 66 66 VAL HG21 H 1 0.891 0.01 . 1 . . . . . 66 VAL MG2 . 27028 1 145 . 1 1 66 66 VAL HG22 H 1 0.891 0.01 . 1 . . . . . 66 VAL MG2 . 27028 1 146 . 1 1 66 66 VAL HG23 H 1 0.891 0.01 . 1 . . . . . 66 VAL MG2 . 27028 1 147 . 1 1 66 66 VAL CG1 C 13 21.673 0.05 . 1 . . . . . 66 VAL CG1 . 27028 1 148 . 1 1 66 66 VAL CG2 C 13 19.630 0.05 . 1 . . . . . 66 VAL CG2 . 27028 1 149 . 1 1 68 68 LEU HD11 H 1 0.793 0.01 . 1 . . . . . 68 LEU MD1 . 27028 1 150 . 1 1 68 68 LEU HD12 H 1 0.793 0.01 . 1 . . . . . 68 LEU MD1 . 27028 1 151 . 1 1 68 68 LEU HD13 H 1 0.793 0.01 . 1 . . . . . 68 LEU MD1 . 27028 1 152 . 1 1 68 68 LEU HD21 H 1 0.804 0.01 . 1 . . . . . 68 LEU MD2 . 27028 1 153 . 1 1 68 68 LEU HD22 H 1 0.804 0.01 . 1 . . . . . 68 LEU MD2 . 27028 1 154 . 1 1 68 68 LEU HD23 H 1 0.804 0.01 . 1 . . . . . 68 LEU MD2 . 27028 1 155 . 1 1 68 68 LEU CD1 C 13 26.448 0.05 . 1 . . . . . 68 LEU CD1 . 27028 1 156 . 1 1 68 68 LEU CD2 C 13 23.622 0.05 . 1 . . . . . 68 LEU CD2 . 27028 1 157 . 1 1 69 69 VAL HG11 H 1 0.812 0.01 . 1 . . . . . 69 VAL MG1 . 27028 1 158 . 1 1 69 69 VAL HG12 H 1 0.812 0.01 . 1 . . . . . 69 VAL MG1 . 27028 1 159 . 1 1 69 69 VAL HG13 H 1 0.812 0.01 . 1 . . . . . 69 VAL MG1 . 27028 1 160 . 1 1 69 69 VAL HG21 H 1 0.693 0.01 . 1 . . . . . 69 VAL MG2 . 27028 1 161 . 1 1 69 69 VAL HG22 H 1 0.693 0.01 . 1 . . . . . 69 VAL MG2 . 27028 1 162 . 1 1 69 69 VAL HG23 H 1 0.693 0.01 . 1 . . . . . 69 VAL MG2 . 27028 1 163 . 1 1 69 69 VAL CG1 C 13 22.642 0.05 . 1 . . . . . 69 VAL CG1 . 27028 1 164 . 1 1 69 69 VAL CG2 C 13 19.723 0.05 . 1 . . . . . 69 VAL CG2 . 27028 1 165 . 1 1 71 71 ALA HB1 H 1 0.552 0.01 . 1 . . . . . 71 ALA MB . 27028 1 166 . 1 1 71 71 ALA HB2 H 1 0.552 0.01 . 1 . . . . . 71 ALA MB . 27028 1 167 . 1 1 71 71 ALA HB3 H 1 0.552 0.01 . 1 . . . . . 71 ALA MB . 27028 1 168 . 1 1 71 71 ALA CB C 13 22.422 0.05 . 1 . . . . . 71 ALA CB . 27028 1 169 . 1 1 78 78 MET HE1 H 1 1.826 0.01 . 1 . . . . . 78 MET ME . 27028 1 170 . 1 1 78 78 MET HE2 H 1 1.826 0.01 . 1 . . . . . 78 MET ME . 27028 1 171 . 1 1 78 78 MET HE3 H 1 1.826 0.01 . 1 . . . . . 78 MET ME . 27028 1 172 . 1 1 78 78 MET CE C 13 16.452 0.05 . 1 . . . . . 78 MET CE . 27028 1 173 . 1 1 79 79 ILE HD11 H 1 0.652 0.01 . 1 . . . . . 79 ILE MD . 27028 1 174 . 1 1 79 79 ILE HD12 H 1 0.652 0.01 . 1 . . . . . 79 ILE MD . 27028 1 175 . 1 1 79 79 ILE HD13 H 1 0.652 0.01 . 1 . . . . . 79 ILE MD . 27028 1 176 . 1 1 79 79 ILE CD1 C 13 10.479 0.05 . 1 . . . . . 79 ILE CD1 . 27028 1 177 . 1 1 82 82 LEU HD11 H 1 0.766 0.01 . 1 . . . . . 82 LEU MD1 . 27028 1 178 . 1 1 82 82 LEU HD12 H 1 0.766 0.01 . 1 . . . . . 82 LEU MD1 . 27028 1 179 . 1 1 82 82 LEU HD13 H 1 0.766 0.01 . 1 . . . . . 82 LEU MD1 . 27028 1 180 . 1 1 82 82 LEU HD21 H 1 0.898 0.01 . 1 . . . . . 82 LEU MD2 . 27028 1 181 . 1 1 82 82 LEU HD22 H 1 0.898 0.01 . 1 . . . . . 82 LEU MD2 . 27028 1 182 . 1 1 82 82 LEU HD23 H 1 0.898 0.01 . 1 . . . . . 82 LEU MD2 . 27028 1 183 . 1 1 82 82 LEU CD1 C 13 25.484 0.05 . 1 . . . . . 82 LEU CD1 . 27028 1 184 . 1 1 82 82 LEU CD2 C 13 23.141 0.05 . 1 . . . . . 82 LEU CD2 . 27028 1 185 . 1 1 85 85 ILE HD11 H 1 0.844 0.01 . 1 . . . . . 85 ILE MD . 27028 1 186 . 1 1 85 85 ILE HD12 H 1 0.844 0.01 . 1 . . . . . 85 ILE MD . 27028 1 187 . 1 1 85 85 ILE HD13 H 1 0.844 0.01 . 1 . . . . . 85 ILE MD . 27028 1 188 . 1 1 85 85 ILE CD1 C 13 13.345 0.05 . 1 . . . . . 85 ILE CD1 . 27028 1 189 . 1 1 87 87 VAL HG11 H 1 1.159 0.01 . 1 . . . . . 87 VAL MG1 . 27028 1 190 . 1 1 87 87 VAL HG12 H 1 1.159 0.01 . 1 . . . . . 87 VAL MG1 . 27028 1 191 . 1 1 87 87 VAL HG13 H 1 1.159 0.01 . 1 . . . . . 87 VAL MG1 . 27028 1 192 . 1 1 87 87 VAL HG21 H 1 0.743 0.01 . 1 . . . . . 87 VAL MG2 . 27028 1 193 . 1 1 87 87 VAL HG22 H 1 0.743 0.01 . 1 . . . . . 87 VAL MG2 . 27028 1 194 . 1 1 87 87 VAL HG23 H 1 0.743 0.01 . 1 . . . . . 87 VAL MG2 . 27028 1 195 . 1 1 87 87 VAL CG1 C 13 22.212 0.05 . 1 . . . . . 87 VAL CG1 . 27028 1 196 . 1 1 87 87 VAL CG2 C 13 21.477 0.05 . 1 . . . . . 87 VAL CG2 . 27028 1 197 . 1 1 88 88 ALA HB1 H 1 1.479 0.01 . 1 . . . . . 88 ALA MB . 27028 1 198 . 1 1 88 88 ALA HB2 H 1 1.479 0.01 . 1 . . . . . 88 ALA MB . 27028 1 199 . 1 1 88 88 ALA HB3 H 1 1.479 0.01 . 1 . . . . . 88 ALA MB . 27028 1 200 . 1 1 88 88 ALA CB C 13 18.259 0.05 . 1 . . . . . 88 ALA CB . 27028 1 201 . 1 1 90 90 MET HE1 H 1 1.717 0.01 . 1 . . . . . 90 MET ME . 27028 1 202 . 1 1 90 90 MET HE2 H 1 1.717 0.01 . 1 . . . . . 90 MET ME . 27028 1 203 . 1 1 90 90 MET HE3 H 1 1.717 0.01 . 1 . . . . . 90 MET ME . 27028 1 204 . 1 1 90 90 MET CE C 13 16.357 0.05 . 1 . . . . . 90 MET CE . 27028 1 205 . 1 1 91 91 LEU HD11 H 1 0.941 0.01 . 1 . . . . . 91 LEU MD1 . 27028 1 206 . 1 1 91 91 LEU HD12 H 1 0.941 0.01 . 1 . . . . . 91 LEU MD1 . 27028 1 207 . 1 1 91 91 LEU HD13 H 1 0.941 0.01 . 1 . . . . . 91 LEU MD1 . 27028 1 208 . 1 1 91 91 LEU HD21 H 1 0.833 0.01 . 1 . . . . . 91 LEU MD2 . 27028 1 209 . 1 1 91 91 LEU HD22 H 1 0.833 0.01 . 1 . . . . . 91 LEU MD2 . 27028 1 210 . 1 1 91 91 LEU HD23 H 1 0.833 0.01 . 1 . . . . . 91 LEU MD2 . 27028 1 211 . 1 1 91 91 LEU CD1 C 13 23.951 0.05 . 1 . . . . . 91 LEU CD1 . 27028 1 212 . 1 1 91 91 LEU CD2 C 13 24.899 0.05 . 1 . . . . . 91 LEU CD2 . 27028 1 213 . 1 1 94 94 ALA HB1 H 1 1.484 0.01 . 1 . . . . . 94 ALA MB . 27028 1 214 . 1 1 94 94 ALA HB2 H 1 1.484 0.01 . 1 . . . . . 94 ALA MB . 27028 1 215 . 1 1 94 94 ALA HB3 H 1 1.484 0.01 . 1 . . . . . 94 ALA MB . 27028 1 216 . 1 1 94 94 ALA CB C 13 19.566 0.05 . 1 . . . . . 94 ALA CB . 27028 1 217 . 1 1 95 95 ILE HD11 H 1 0.741 0.01 . 1 . . . . . 95 ILE MD . 27028 1 218 . 1 1 95 95 ILE HD12 H 1 0.741 0.01 . 1 . . . . . 95 ILE MD . 27028 1 219 . 1 1 95 95 ILE HD13 H 1 0.741 0.01 . 1 . . . . . 95 ILE MD . 27028 1 220 . 1 1 95 95 ILE CD1 C 13 13.262 0.05 . 1 . . . . . 95 ILE CD1 . 27028 1 221 . 1 1 98 98 ALA HB1 H 1 1.374 0.01 . 1 . . . . . 98 ALA MB . 27028 1 222 . 1 1 98 98 ALA HB2 H 1 1.374 0.01 . 1 . . . . . 98 ALA MB . 27028 1 223 . 1 1 98 98 ALA HB3 H 1 1.374 0.01 . 1 . . . . . 98 ALA MB . 27028 1 224 . 1 1 98 98 ALA CB C 13 19.515 0.05 . 1 . . . . . 98 ALA CB . 27028 1 225 . 1 1 106 106 LEU HD11 H 1 0.874 0.01 . 1 . . . . . 106 LEU MD1 . 27028 1 226 . 1 1 106 106 LEU HD12 H 1 0.874 0.01 . 1 . . . . . 106 LEU MD1 . 27028 1 227 . 1 1 106 106 LEU HD13 H 1 0.874 0.01 . 1 . . . . . 106 LEU MD1 . 27028 1 228 . 1 1 106 106 LEU HD21 H 1 0.835 0.01 . 1 . . . . . 106 LEU MD2 . 27028 1 229 . 1 1 106 106 LEU HD22 H 1 0.835 0.01 . 1 . . . . . 106 LEU MD2 . 27028 1 230 . 1 1 106 106 LEU HD23 H 1 0.835 0.01 . 1 . . . . . 106 LEU MD2 . 27028 1 231 . 1 1 106 106 LEU CD1 C 13 25.048 0.05 . 1 . . . . . 106 LEU CD1 . 27028 1 232 . 1 1 106 106 LEU CD2 C 13 23.141 0.05 . 1 . . . . . 106 LEU CD2 . 27028 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_R2_Rex _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode R2_Rex _Heteronucl_T2_list.Entry_ID 27028 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $25C _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 800 _Heteronucl_T2_list.T2_coherence_type IS _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 3 '2D 1H-13C CPMG HMQC relaxation dispersion' . . . 27028 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $VNMRJ . . 27028 1 2 $NMRPipe . . 27028 1 3 $SPARKY . . 27028 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 2 2 ALA CB C 13 3.55 0.05 0.00 0.17 . . . . . 27028 1 2 . 1 1 8 8 ILE CD1 C 13 9.68 0.28 4.98 0.92 . . . . . 27028 1 3 . 1 1 13 13 LEU CD1 C 13 10.99 0.13 0.00 0.42 . . . . . 27028 1 4 . 1 1 13 13 LEU CD2 C 13 12.00 0.10 3.68 0.32 . . . . . 27028 1 5 . 1 1 16 16 VAL CG1 C 13 12.08 0.09 0.50 0.30 . . . . . 27028 1 6 . 1 1 16 16 VAL CG2 C 13 13.14 0.16 0.00 0.54 . . . . . 27028 1 7 . 1 1 19 19 ILE CD1 C 13 9.80 0.24 0.62 0.81 . . . . . 27028 1 8 . 1 1 22 22 ALA CB C 13 14.97 0.08 0.00 0.27 . . . . . 27028 1 9 . 1 1 23 23 LEU CD1 C 13 17.84 0.24 0.00 0.78 . . . . . 27028 1 10 . 1 1 23 23 LEU CD2 C 13 20.96 0.14 0.00 0.48 . . . . . 27028 1 11 . 1 1 29 29 ILE CD1 C 13 12.33 0.25 0.92 0.81 . . . . . 27028 1 12 . 1 1 31 31 ILE CD1 C 13 11.77 0.20 0.00 0.65 . . . . . 27028 1 13 . 1 1 32 32 MET CE C 13 21.61 0.11 0.18 0.36 . . . . . 27028 1 14 . 1 1 34 34 LEU CD1 C 13 12.38 0.08 0.73 0.25 . . . . . 27028 1 15 . 1 1 34 34 LEU CD2 C 13 10.65 0.18 0.00 0.59 . . . . . 27028 1 16 . 1 1 35 35 LEU CD1 C 13 18.72 0.09 0.02 0.31 . . . . . 27028 1 17 . 1 1 35 35 LEU CD2 C 13 12.60 0.13 0.00 0.44 . . . . . 27028 1 18 . 1 1 37 37 VAL CG1 C 13 6.01 0.07 0.19 0.23 . . . . . 27028 1 19 . 1 1 37 37 VAL CG2 C 13 6.57 0.04 0.00 0.13 . . . . . 27028 1 20 . 1 1 40 40 ALA CB C 13 11.84 0.08 0.09 0.27 . . . . . 27028 1 21 . 1 1 42 42 VAL CG1 C 13 7.87 0.04 0.55 0.13 . . . . . 27028 1 22 . 1 1 42 42 VAL CG2 C 13 10.32 0.13 0.00 0.43 . . . . . 27028 1 23 . 1 1 45 45 ILE CD1 C 13 13.25 0.20 0.00 0.65 . . . . . 27028 1 24 . 1 1 49 49 LEU CD1 C 13 16.91 0.10 0.00 0.32 . . . . . 27028 1 25 . 1 1 49 49 LEU CD2 C 13 10.03 0.12 0.00 0.41 . . . . . 27028 1 26 . 1 1 51 51 LEU CD1 C 13 14.85 0.14 0.00 0.48 . . . . . 27028 1 27 . 1 1 51 51 LEU CD2 C 13 15.65 0.07 0.35 0.22 . . . . . 27028 1 28 . 1 1 56 56 VAL CG1 C 13 9.45 0.12 0.84 0.39 . . . . . 27028 1 29 . 1 1 56 56 VAL CG2 C 13 7.52 0.06 0.14 0.19 . . . . . 27028 1 30 . 1 1 60 60 LEU CD1 C 13 12.85 0.07 0.00 0.23 . . . . . 27028 1 31 . 1 1 60 60 LEU CD2 C 13 15.35 0.08 0.00 0.26 . . . . . 27028 1 32 . 1 1 62 62 LEU CD1 C 13 6.21 0.04 2.56 0.12 . . . . . 27028 1 33 . 1 1 62 62 LEU CD2 C 13 6.32 0.08 4.30 0.25 . . . . . 27028 1 34 . 1 1 63 63 LEU CD1 C 13 15.31 0.12 0.00 0.39 . . . . . 27028 1 35 . 1 1 63 63 LEU CD2 C 13 17.97 0.18 0.00 0.60 . . . . . 27028 1 36 . 1 1 66 66 VAL CG1 C 13 8.98 0.05 0.41 0.17 . . . . . 27028 1 37 . 1 1 66 66 VAL CG2 C 13 10.91 0.07 3.01 0.24 . . . . . 27028 1 38 . 1 1 68 68 LEU CD1 C 13 17.62 0.13 2.40 0.43 . . . . . 27028 1 39 . 1 1 68 68 LEU CD2 C 13 15.99 0.22 0.00 0.73 . . . . . 27028 1 40 . 1 1 69 69 VAL CG1 C 13 14.80 0.14 0.00 0.46 . . . . . 27028 1 41 . 1 1 69 69 VAL CG2 C 13 13.23 0.06 1.43 0.20 . . . . . 27028 1 42 . 1 1 71 71 ALA CB C 13 11.22 0.05 1.13 0.17 . . . . . 27028 1 43 . 1 1 78 78 MET CE C 13 5.44 0.14 0.64 0.45 . . . . . 27028 1 44 . 1 1 79 79 ILE CD1 C 13 4.63 0.24 0.05 0.80 . . . . . 27028 1 45 . 1 1 82 82 LEU CD1 C 13 15.02 0.18 0.00 0.60 . . . . . 27028 1 46 . 1 1 82 82 LEU CD2 C 13 14.00 0.08 0.00 0.27 . . . . . 27028 1 47 . 1 1 85 85 ILE CD1 C 13 4.09 0.15 0.87 0.49 . . . . . 27028 1 48 . 1 1 87 87 VAL CG1 C 13 21.64 0.09 1.01 0.29 . . . . . 27028 1 49 . 1 1 87 87 VAL CG2 C 13 17.86 0.10 0.96 0.33 . . . . . 27028 1 50 . 1 1 88 88 ALA CB C 13 8.88 0.08 0.00 0.25 . . . . . 27028 1 51 . 1 1 90 90 MET CE C 13 9.93 0.13 1.98 0.42 . . . . . 27028 1 52 . 1 1 91 91 LEU CD1 C 13 14.19 0.07 1.51 0.24 . . . . . 27028 1 53 . 1 1 91 91 LEU CD2 C 13 17.13 0.20 0.00 0.66 . . . . . 27028 1 54 . 1 1 94 94 ALA CB C 13 13.60 0.06 0.23 0.21 . . . . . 27028 1 55 . 1 1 95 95 ILE CD1 C 13 9.10 0.37 2.12 1.21 . . . . . 27028 1 56 . 1 1 98 98 ALA CB C 13 12.19 0.07 1.42 0.22 . . . . . 27028 1 57 . 1 1 106 106 LEU CD1 C 13 5.09 0.25 0.00 0.82 . . . . . 27028 1 58 . 1 1 106 106 LEU CD2 C 13 4.08 0.04 0.00 0.12 . . . . . 27028 1 stop_ save_ ###################### # Order parameters # ###################### save_S2_25C _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode S2_25C _Order_parameter_list.Entry_ID 27028 _Order_parameter_list.ID 1 _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $25C _Order_parameter_list.Tau_e_val_units . _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength 600 _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details . _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 4 '2D 1H-13C order parameter' . . . 27028 1 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 2 2 ALA CB C 13 0.061 0.002 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 2 . 1 1 8 8 ILE CD1 C 13 0.274 0.025 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 3 . 1 1 13 13 LEU CD1 C 13 0.599 0.010 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 4 . 1 1 13 13 LEU CD2 C 13 0.497 0.012 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 5 . 1 1 16 16 VAL CG1 C 13 0.523 0.009 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 6 . 1 1 16 16 VAL CG2 C 13 0.554 0.012 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 7 . 1 1 19 19 ILE CD1 C 13 0.709 0.036 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 8 . 1 1 22 22 ALA CB C 13 0.742 0.022 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 9 . 1 1 23 23 LEU CD1 C 13 0.532 0.022 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 10 . 1 1 23 23 LEU CD2 C 13 0.449 0.029 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 11 . 1 1 29 29 ILE CD1 C 13 0.388 0.038 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 12 . 1 1 31 31 ILE CD1 C 13 0.620 0.043 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 13 . 1 1 32 32 MET CE C 13 0.423 0.017 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 14 . 1 1 34 34 LEU CD1 C 13 0.205 0.008 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 15 . 1 1 34 34 LEU CD2 C 13 0.632 0.024 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 16 . 1 1 35 35 LEU CD1 C 13 0.684 0.026 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 17 . 1 1 35 35 LEU CD2 C 13 0.681 0.026 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 18 . 1 1 37 37 VAL CG1 C 13 0.526 0.008 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 19 . 1 1 37 37 VAL CG2 C 13 0.518 0.007 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 20 . 1 1 40 40 ALA CB C 13 0.750 0.013 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 21 . 1 1 42 42 VAL CG1 C 13 0.421 0.007 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 22 . 1 1 42 42 VAL CG2 C 13 0.427 0.009 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 23 . 1 1 45 45 ILE CD1 C 13 0.654 0.047 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 24 . 1 1 49 49 LEU CD1 C 13 0.651 0.017 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 25 . 1 1 49 49 LEU CD2 C 13 0.684 0.012 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 26 . 1 1 51 51 LEU CD1 C 13 0.599 0.013 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 27 . 1 1 51 51 LEU CD2 C 13 0.551 0.008 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 28 . 1 1 56 56 VAL CG1 C 13 0.612 0.017 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 29 . 1 1 56 56 VAL CG2 C 13 0.635 0.012 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 30 . 1 1 60 60 LEU CD1 C 13 0.797 0.030 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 31 . 1 1 60 60 LEU CD2 C 13 0.601 0.021 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 32 . 1 1 62 62 LEU CD1 C 13 0.111 0.005 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 33 . 1 1 62 62 LEU CD2 C 13 0.078 0.004 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 34 . 1 1 63 63 LEU CD1 C 13 0.698 0.022 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 35 . 1 1 63 63 LEU CD2 C 13 0.604 0.022 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 36 . 1 1 66 66 VAL CG1 C 13 0.395 0.008 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 37 . 1 1 66 66 VAL CG2 C 13 0.445 0.013 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 38 . 1 1 68 68 LEU CD1 C 13 0.180 0.007 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 39 . 1 1 68 68 LEU CD2 C 13 0.529 0.021 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 40 . 1 1 69 69 VAL CG1 C 13 0.807 0.037 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 41 . 1 1 69 69 VAL CG2 C 13 0.581 0.016 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 42 . 1 1 71 71 ALA CB C 13 0.554 0.015 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 43 . 1 1 78 78 MET CE C 13 0.124 0.003 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 44 . 1 1 79 79 ILE CD1 C 13 0.243 0.011 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 45 . 1 1 82 82 LEU CD1 C 13 0.604 0.015 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 46 . 1 1 82 82 LEU CD2 C 13 0.566 0.017 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 47 . 1 1 85 85 ILE CD1 C 13 0.200 0.009 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 48 . 1 1 87 87 VAL CG1 C 13 0.643 0.036 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 49 . 1 1 87 87 VAL CG2 C 13 0.680 0.020 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 50 . 1 1 88 88 ALA CB C 13 0.801 0.010 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 51 . 1 1 90 90 MET CE C 13 0.112 0.003 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 52 . 1 1 91 91 LEU CD1 C 13 0.241 0.011 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 53 . 1 1 91 91 LEU CD2 C 13 0.228 0.013 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 54 . 1 1 94 94 ALA CB C 13 0.751 0.017 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 55 . 1 1 95 95 ILE CD1 C 13 0.534 0.027 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 56 . 1 1 98 98 ALA CB C 13 0.822 0.017 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 57 . 1 1 106 106 LEU CD1 C 13 0.025 0.003 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 58 . 1 1 106 106 LEU CD2 C 13 0.008 0.002 . . . . . . . . . . . . . . . . . . . . . . . 27028 1 stop_ save_ save_S2_30C _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode S2_30C _Order_parameter_list.Entry_ID 27028 _Order_parameter_list.ID 2 _Order_parameter_list.Sample_condition_list_ID 2 _Order_parameter_list.Sample_condition_list_label $30C _Order_parameter_list.Tau_e_val_units . _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength 600 _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details . _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 5 '2D 1H-13C order parameter' . . . 27028 2 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 2 2 ALA CB C 13 0.053 0.0026 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 2 . 1 1 8 8 ILE CD1 C 13 0.228 0.0128 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 3 . 1 1 13 13 LEU CD1 C 13 0.573 0.0086 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 4 . 1 1 13 13 LEU CD2 C 13 0.475 0.0109 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 5 . 1 1 16 16 VAL CG1 C 13 0.532 0.0070 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 6 . 1 1 16 16 VAL CG2 C 13 0.522 0.0114 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 7 . 1 1 19 19 ILE CD1 C 13 0.644 0.0268 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 8 . 1 1 22 22 ALA CB C 13 0.695 0.0149 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 9 . 1 1 23 23 LEU CD1 C 13 0.600 0.0165 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 10 . 1 1 23 23 LEU CD2 C 13 0.526 0.0235 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 11 . 1 1 29 29 ILE CD1 C 13 0.259 0.0228 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 12 . 1 1 31 31 ILE CD1 C 13 0.661 0.0365 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 13 . 1 1 32 32 MET CE C 13 0.453 0.0131 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 14 . 1 1 34 34 LEU CD1 C 13 0.191 0.0062 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 15 . 1 1 34 34 LEU CD2 C 13 0.153 0.0062 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 16 . 1 1 35 35 LEU CD1 C 13 0.671 0.0220 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 17 . 1 1 35 35 LEU CD2 C 13 0.747 0.0199 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 18 . 1 1 37 37 VAL CG1 C 13 0.525 0.0067 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 19 . 1 1 37 37 VAL CG2 C 13 0.506 0.0064 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 20 . 1 1 40 40 ALA CB C 13 0.743 0.0102 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 21 . 1 1 42 42 VAL CG1 C 13 0.399 0.0059 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 22 . 1 1 42 42 VAL CG2 C 13 0.413 0.0082 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 23 . 1 1 45 45 ILE CD1 C 13 0.629 0.0369 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 24 . 1 1 49 49 LEU CD1 C 13 0.632 0.0146 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 25 . 1 1 49 49 LEU CD2 C 13 0.666 0.0090 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 26 . 1 1 51 51 LEU CD1 C 13 0.623 0.0119 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 27 . 1 1 51 51 LEU CD2 C 13 0.602 0.0146 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 28 . 1 1 56 56 VAL CG1 C 13 0.703 0.0112 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 29 . 1 1 56 56 VAL CG2 C 13 0.532 0.0082 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 30 . 1 1 60 60 LEU CD1 C 13 0.666 0.0187 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 31 . 1 1 60 60 LEU CD2 C 13 0.609 0.0164 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 32 . 1 1 62 62 LEU CD1 C 13 0.120 0.0055 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 33 . 1 1 62 62 LEU CD2 C 13 0.071 0.0036 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 34 . 1 1 63 63 LEU CD1 C 13 0.693 0.0202 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 35 . 1 1 63 63 LEU CD2 C 13 0.615 0.0159 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 36 . 1 1 66 66 VAL CG1 C 13 0.391 0.0070 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 37 . 1 1 66 66 VAL CG2 C 13 0.435 0.0111 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 38 . 1 1 68 68 LEU CD1 C 13 0.589 0.0187 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 39 . 1 1 68 68 LEU CD2 C 13 0.511 0.0179 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 40 . 1 1 69 69 VAL CG1 C 13 0.801 0.0207 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 41 . 1 1 69 69 VAL CG2 C 13 0.583 0.0136 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 42 . 1 1 71 71 ALA CB C 13 0.530 0.0099 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 43 . 1 1 78 78 MET CE C 13 0.114 0.0025 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 44 . 1 1 79 79 ILE CD1 C 13 0.185 0.0114 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 45 . 1 1 82 82 LEU CD1 C 13 0.604 0.0119 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 46 . 1 1 82 82 LEU CD2 C 13 0.532 0.0074 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 47 . 1 1 85 85 ILE CD1 C 13 0.147 0.0103 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 48 . 1 1 87 87 VAL CG1 C 13 0.681 0.0296 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 49 . 1 1 87 87 VAL CG2 C 13 0.663 0.0253 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 50 . 1 1 88 88 ALA CB C 13 0.807 0.0098 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 51 . 1 1 90 90 MET CE C 13 0.105 0.0029 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 52 . 1 1 91 91 LEU CD1 C 13 0.220 0.0096 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 53 . 1 1 91 91 LEU CD2 C 13 0.295 0.0129 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 54 . 1 1 94 94 ALA CB C 13 0.815 0.0138 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 55 . 1 1 95 95 ILE CD1 C 13 0.556 0.0203 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 56 . 1 1 98 98 ALA CB C 13 0.805 0.0150 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 57 . 1 1 106 106 LEU CD1 C 13 0.014 0.0028 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 58 . 1 1 106 106 LEU CD2 C 13 0.006 0.0012 . . . . . . . . . . . . . . . . . . . . . . . 27028 2 stop_ save_ save_S2_35C _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode S2_35C _Order_parameter_list.Entry_ID 27028 _Order_parameter_list.ID 3 _Order_parameter_list.Sample_condition_list_ID 3 _Order_parameter_list.Sample_condition_list_label $35C _Order_parameter_list.Tau_e_val_units . _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength 600 _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details . _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 5 '2D 1H-13C order parameter' . . . 27028 3 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 2 2 ALA CB C 13 0.057 0.0032 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 2 . 1 1 8 8 ILE CD1 C 13 0.190 0.0158 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 3 . 1 1 13 13 LEU CD1 C 13 0.554 0.0081 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 4 . 1 1 13 13 LEU CD2 C 13 0.429 0.0100 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 5 . 1 1 16 16 VAL CG1 C 13 0.523 0.0118 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 6 . 1 1 16 16 VAL CG2 C 13 0.488 0.0098 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 7 . 1 1 19 19 ILE CD1 C 13 0.646 0.0292 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 8 . 1 1 22 22 ALA CB C 13 0.773 0.0132 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 9 . 1 1 23 23 LEU CD1 C 13 0.614 0.0183 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 10 . 1 1 23 23 LEU CD2 C 13 0.454 0.0223 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 11 . 1 1 29 29 ILE CD1 C 13 0.321 0.0262 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 12 . 1 1 31 31 ILE CD1 C 13 0.710 0.0357 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 13 . 1 1 32 32 MET CE C 13 0.477 0.0127 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 14 . 1 1 34 34 LEU CD1 C 13 0.208 0.0071 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 15 . 1 1 34 34 LEU CD2 C 13 0.162 0.0062 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 16 . 1 1 35 35 LEU CD1 C 13 0.601 0.0161 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 17 . 1 1 35 35 LEU CD2 C 13 0.699 0.0178 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 18 . 1 1 37 37 VAL CG1 C 13 0.496 0.0063 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 19 . 1 1 37 37 VAL CG2 C 13 0.467 0.0062 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 20 . 1 1 40 40 ALA CB C 13 0.691 0.0128 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 21 . 1 1 42 42 VAL CG1 C 13 0.381 0.0074 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 22 . 1 1 42 42 VAL CG2 C 13 0.424 0.0082 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 23 . 1 1 45 45 ILE CD1 C 13 0.553 0.0368 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 24 . 1 1 49 49 LEU CD1 C 13 0.677 0.0153 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 25 . 1 1 49 49 LEU CD2 C 13 0.652 0.0094 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 26 . 1 1 51 51 LEU CD1 C 13 0.574 0.0124 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 27 . 1 1 51 51 LEU CD2 C 13 0.604 0.0156 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 28 . 1 1 56 56 VAL CG1 C 13 0.691 0.0119 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 29 . 1 1 56 56 VAL CG2 C 13 0.508 0.0076 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 30 . 1 1 60 60 LEU CD1 C 13 0.710 0.0185 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 31 . 1 1 60 60 LEU CD2 C 13 0.577 0.0136 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 32 . 1 1 62 62 LEU CD1 C 13 0.101 0.0045 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 33 . 1 1 62 62 LEU CD2 C 13 0.081 0.0056 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 34 . 1 1 63 63 LEU CD1 C 13 0.691 0.0180 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 35 . 1 1 63 63 LEU CD2 C 13 0.645 0.0184 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 36 . 1 1 66 66 VAL CG1 C 13 0.387 0.0068 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 37 . 1 1 66 66 VAL CG2 C 13 0.419 0.0098 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 38 . 1 1 68 68 LEU CD1 C 13 0.652 0.0188 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 39 . 1 1 68 68 LEU CD2 C 13 0.475 0.0165 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 40 . 1 1 69 69 VAL CG1 C 13 0.759 0.0203 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 41 . 1 1 69 69 VAL CG2 C 13 0.612 0.0146 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 42 . 1 1 71 71 ALA CB C 13 0.573 0.0105 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 43 . 1 1 78 78 MET CE C 13 0.105 0.0033 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 44 . 1 1 79 79 ILE CD1 C 13 0.227 0.0128 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 45 . 1 1 82 82 LEU CD1 C 13 0.570 0.0123 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 46 . 1 1 82 82 LEU CD2 C 13 0.523 0.0121 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 47 . 1 1 85 85 ILE CD1 C 13 0.243 0.0207 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 48 . 1 1 87 87 VAL CG1 C 13 0.638 0.0273 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 49 . 1 1 87 87 VAL CG2 C 13 0.693 0.0179 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 50 . 1 1 88 88 ALA CB C 13 0.806 0.0093 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 51 . 1 1 90 90 MET CE C 13 0.113 0.0035 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 52 . 1 1 91 91 LEU CD1 C 13 0.244 0.0100 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 53 . 1 1 91 91 LEU CD2 C 13 0.267 0.0137 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 54 . 1 1 94 94 ALA CB C 13 0.784 0.0124 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 55 . 1 1 95 95 ILE CD1 C 13 0.520 0.0224 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 56 . 1 1 98 98 ALA CB C 13 0.856 0.0231 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 57 . 1 1 106 106 LEU CD1 C 13 0.025 0.0042 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 58 . 1 1 106 106 LEU CD2 C 13 0.005 0.0022 . . . . . . . . . . . . . . . . . . . . . . . 27028 3 stop_ save_ save_S2_40C _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode S2_40C _Order_parameter_list.Entry_ID 27028 _Order_parameter_list.ID 4 _Order_parameter_list.Sample_condition_list_ID 4 _Order_parameter_list.Sample_condition_list_label $40C _Order_parameter_list.Tau_e_val_units . _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength 600 _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details . _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 5 '2D 1H-13C order parameter' . . . 27028 4 stop_ loop_ _Order_parameter_software.Software_ID _Order_parameter_software.Software_label _Order_parameter_software.Method_ID _Order_parameter_software.Method_label _Order_parameter_software.Entry_ID _Order_parameter_software.Order_parameter_list_ID 1 $VNMRJ . . 27028 4 2 $NMRPipe . . 27028 4 3 $SPARKY . . 27028 4 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 2 2 ALA CB C 13 0.038 0.004 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 2 . 1 1 8 8 ILE CD1 C 13 0.206 0.023 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 3 . 1 1 13 13 LEU CD1 C 13 0.518 0.017 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 4 . 1 1 13 13 LEU CD2 C 13 0.401 0.012 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 5 . 1 1 16 16 VAL CG1 C 13 0.452 0.015 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 6 . 1 1 16 16 VAL CG2 C 13 0.468 0.015 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 7 . 1 1 19 19 ILE CD1 C 13 0.609 0.046 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 8 . 1 1 22 22 ALA CB C 13 0.709 0.019 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 9 . 1 1 23 23 LEU CD1 C 13 0.503 0.019 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 10 . 1 1 23 23 LEU CD2 C 13 0.515 0.028 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 11 . 1 1 29 29 ILE CD1 C 13 0.251 0.034 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 12 . 1 1 31 31 ILE CD1 C 13 0.635 0.060 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 13 . 1 1 32 32 MET CE C 13 0.444 0.015 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 14 . 1 1 34 34 LEU CD1 C 13 0.211 0.015 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 15 . 1 1 34 34 LEU CD2 C 13 0.458 0.011 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 16 . 1 1 35 35 LEU CD1 C 13 0.590 0.022 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 17 . 1 1 35 35 LEU CD2 C 13 0.663 0.020 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 18 . 1 1 37 37 VAL CG1 C 13 0.430 0.009 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 19 . 1 1 37 37 VAL CG2 C 13 0.418 0.010 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 20 . 1 1 40 40 ALA CB C 13 0.702 0.015 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 21 . 1 1 42 42 VAL CG1 C 13 0.351 0.010 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 22 . 1 1 42 42 VAL CG2 C 13 0.379 0.013 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 23 . 1 1 45 45 ILE CD1 C 13 0.619 0.060 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 24 . 1 1 49 49 LEU CD1 C 13 0.663 0.020 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 25 . 1 1 49 49 LEU CD2 C 13 0.582 0.012 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 26 . 1 1 51 51 LEU CD1 C 13 0.520 0.012 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 27 . 1 1 51 51 LEU CD2 C 13 0.451 0.010 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 28 . 1 1 56 56 VAL CG1 C 13 0.600 0.020 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 29 . 1 1 56 56 VAL CG2 C 13 0.685 0.019 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 30 . 1 1 60 60 LEU CD1 C 13 0.651 0.025 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 31 . 1 1 60 60 LEU CD2 C 13 0.535 0.018 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 32 . 1 1 62 62 LEU CD1 C 13 0.107 0.007 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 33 . 1 1 62 62 LEU CD2 C 13 0.084 0.008 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 34 . 1 1 63 63 LEU CD1 C 13 0.616 0.022 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 35 . 1 1 63 63 LEU CD2 C 13 0.573 0.022 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 36 . 1 1 66 66 VAL CG1 C 13 0.381 0.010 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 37 . 1 1 66 66 VAL CG2 C 13 0.426 0.015 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 38 . 1 1 68 68 LEU CD1 C 13 0.144 0.009 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 39 . 1 1 68 68 LEU CD2 C 13 0.521 0.020 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 40 . 1 1 69 69 VAL CG1 C 13 0.668 0.024 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 41 . 1 1 69 69 VAL CG2 C 13 0.548 0.019 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 42 . 1 1 71 71 ALA CB C 13 0.530 0.016 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 43 . 1 1 78 78 MET CE C 13 0.094 0.004 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 44 . 1 1 79 79 ILE CD1 C 13 0.187 0.023 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 45 . 1 1 82 82 LEU CD1 C 13 0.532 0.021 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 46 . 1 1 82 82 LEU CD2 C 13 0.457 0.024 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 47 . 1 1 85 85 ILE CD1 C 13 0.189 0.020 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 48 . 1 1 87 87 VAL CG1 C 13 0.623 0.034 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 49 . 1 1 87 87 VAL CG2 C 13 0.629 0.025 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 50 . 1 1 88 88 ALA CB C 13 0.744 0.012 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 51 . 1 1 90 90 MET CE C 13 0.106 0.004 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 52 . 1 1 91 91 LEU CD1 C 13 0.193 0.014 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 53 . 1 1 91 91 LEU CD2 C 13 0.253 0.017 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 54 . 1 1 94 94 ALA CB C 13 0.745 0.014 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 55 . 1 1 95 95 ILE CD1 C 13 0.532 0.036 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 56 . 1 1 98 98 ALA CB C 13 0.791 0.018 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 57 . 1 1 106 106 LEU CD1 C 13 0.030 0.095 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 58 . 1 1 106 106 LEU CD2 C 13 0.000 0.000 . . . . . . . . . . . . . . . . . . . . . . . 27028 4 stop_ save_