data_26959 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26959 _Entry.Title ; side-chain methyl order parameters, stereospecific resonance assignments, and relaxation rates for apo CzrA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-11-28 _Entry.Accession_date 2016-11-28 _Entry.Last_release_date 2016-11-29 _Entry.Original_release_date 2016-11-29 _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. . . 26959 2 Joseph Braymer . J. . . 26959 3 Katherine Edmonds . A. . . 26959 4 Hongwei Wu . . . . 26959 5 David Giedroc . P. . . 26959 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' . 26959 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26959 heteronucl_T2_relaxation 1 26959 order_parameters 4 26959 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 58 26959 '1H chemical shifts' 174 26959 'T2 relaxation values' 58 26959 'order parameters' 232 26959 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 2016-11-28 update author 'add order parameters for 30C and 35C' 26959 2 . . 2017-06-08 2016-11-28 update BMRB 'update entry citation' 26959 1 . . 2017-04-05 2016-11-28 original author 'original release' 26959 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' 26959 BMRB 27028 'side-chain methyl order parameters, stereospecific resonance assignments, and relaxation rates for Zn(II) CzrA' 26959 BMRB 7376 'Resonance assignments of CzrA in complex with Zinc ion' 26959 BMRB 7377 'Resonance assignments of CzrA in complex with DNA' 26959 PDB 1R1U 'crystal structure of CzrA in apo form' 26959 PDB 1R1V 'crystal structure of CzrA in Zn(II) form' 26959 PDB 2KJB 'Solution structure of CzrA in the DNA bound state' 26959 PDB 2KJC 'Soluction structure of CzrA in the Zn(II) state' 26959 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26959 _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. . . 26959 1 2 Joseph Braymer . J. . . 26959 1 3 Katherine Edmonds . A. . . 26959 1 4 Hongwei Wu . . . . 26959 1 5 David Giedroc . P. . . 26959 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26959 _Assembly.ID 1 _Assembly.Name 'CzrA homodimer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 . . . 26959 1 2 CzrA2 1 $CzrA_chain B . yes native no no . . . 26959 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 1R1U . . X-ray 2 . . 26959 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'transcriptional repressor' 26959 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CzrA_chain _Entity.Sf_category entity _Entity.Sf_framecode CzrA_chain _Entity.Entry_ID 26959 _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' 26959 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 . 26959 1 2 . ALA . 26959 1 3 . GLU . 26959 1 4 . GLN . 26959 1 5 . TYR . 26959 1 6 . SER . 26959 1 7 . GLU . 26959 1 8 . ILE . 26959 1 9 . ASN . 26959 1 10 . THR . 26959 1 11 . ASP . 26959 1 12 . THR . 26959 1 13 . LEU . 26959 1 14 . GLU . 26959 1 15 . ARG . 26959 1 16 . VAL . 26959 1 17 . THR . 26959 1 18 . GLU . 26959 1 19 . ILE . 26959 1 20 . PHE . 26959 1 21 . LYS . 26959 1 22 . ALA . 26959 1 23 . LEU . 26959 1 24 . GLY . 26959 1 25 . ASP . 26959 1 26 . TYR . 26959 1 27 . ASN . 26959 1 28 . ARG . 26959 1 29 . ILE . 26959 1 30 . ARG . 26959 1 31 . ILE . 26959 1 32 . MET . 26959 1 33 . GLU . 26959 1 34 . LEU . 26959 1 35 . LEU . 26959 1 36 . SER . 26959 1 37 . VAL . 26959 1 38 . SER . 26959 1 39 . GLU . 26959 1 40 . ALA . 26959 1 41 . SER . 26959 1 42 . VAL . 26959 1 43 . GLY . 26959 1 44 . HIS . 26959 1 45 . ILE . 26959 1 46 . SER . 26959 1 47 . HIS . 26959 1 48 . GLN . 26959 1 49 . LEU . 26959 1 50 . ASN . 26959 1 51 . LEU . 26959 1 52 . SER . 26959 1 53 . GLN . 26959 1 54 . SER . 26959 1 55 . ASN . 26959 1 56 . VAL . 26959 1 57 . SER . 26959 1 58 . HIS . 26959 1 59 . GLN . 26959 1 60 . LEU . 26959 1 61 . LYS . 26959 1 62 . LEU . 26959 1 63 . LEU . 26959 1 64 . LYS . 26959 1 65 . SER . 26959 1 66 . VAL . 26959 1 67 . HIS . 26959 1 68 . LEU . 26959 1 69 . VAL . 26959 1 70 . LYS . 26959 1 71 . ALA . 26959 1 72 . LYS . 26959 1 73 . ARG . 26959 1 74 . GLN . 26959 1 75 . GLY . 26959 1 76 . GLN . 26959 1 77 . SER . 26959 1 78 . MET . 26959 1 79 . ILE . 26959 1 80 . TYR . 26959 1 81 . SER . 26959 1 82 . LEU . 26959 1 83 . ASP . 26959 1 84 . ASP . 26959 1 85 . ILE . 26959 1 86 . HIS . 26959 1 87 . VAL . 26959 1 88 . ALA . 26959 1 89 . THR . 26959 1 90 . MET . 26959 1 91 . LEU . 26959 1 92 . LYS . 26959 1 93 . GLN . 26959 1 94 . ALA . 26959 1 95 . ILE . 26959 1 96 . HIS . 26959 1 97 . HIS . 26959 1 98 . ALA . 26959 1 99 . ASN . 26959 1 100 . HIS . 26959 1 101 . PRO . 26959 1 102 . LYS . 26959 1 103 . GLU . 26959 1 104 . SER . 26959 1 105 . GLY . 26959 1 106 . LEU . 26959 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 26959 1 . ALA 2 2 26959 1 . GLU 3 3 26959 1 . GLN 4 4 26959 1 . TYR 5 5 26959 1 . SER 6 6 26959 1 . GLU 7 7 26959 1 . ILE 8 8 26959 1 . ASN 9 9 26959 1 . THR 10 10 26959 1 . ASP 11 11 26959 1 . THR 12 12 26959 1 . LEU 13 13 26959 1 . GLU 14 14 26959 1 . ARG 15 15 26959 1 . VAL 16 16 26959 1 . THR 17 17 26959 1 . GLU 18 18 26959 1 . ILE 19 19 26959 1 . PHE 20 20 26959 1 . LYS 21 21 26959 1 . ALA 22 22 26959 1 . LEU 23 23 26959 1 . GLY 24 24 26959 1 . ASP 25 25 26959 1 . TYR 26 26 26959 1 . ASN 27 27 26959 1 . ARG 28 28 26959 1 . ILE 29 29 26959 1 . ARG 30 30 26959 1 . ILE 31 31 26959 1 . MET 32 32 26959 1 . GLU 33 33 26959 1 . LEU 34 34 26959 1 . LEU 35 35 26959 1 . SER 36 36 26959 1 . VAL 37 37 26959 1 . SER 38 38 26959 1 . GLU 39 39 26959 1 . ALA 40 40 26959 1 . SER 41 41 26959 1 . VAL 42 42 26959 1 . GLY 43 43 26959 1 . HIS 44 44 26959 1 . ILE 45 45 26959 1 . SER 46 46 26959 1 . HIS 47 47 26959 1 . GLN 48 48 26959 1 . LEU 49 49 26959 1 . ASN 50 50 26959 1 . LEU 51 51 26959 1 . SER 52 52 26959 1 . GLN 53 53 26959 1 . SER 54 54 26959 1 . ASN 55 55 26959 1 . VAL 56 56 26959 1 . SER 57 57 26959 1 . HIS 58 58 26959 1 . GLN 59 59 26959 1 . LEU 60 60 26959 1 . LYS 61 61 26959 1 . LEU 62 62 26959 1 . LEU 63 63 26959 1 . LYS 64 64 26959 1 . SER 65 65 26959 1 . VAL 66 66 26959 1 . HIS 67 67 26959 1 . LEU 68 68 26959 1 . VAL 69 69 26959 1 . LYS 70 70 26959 1 . ALA 71 71 26959 1 . LYS 72 72 26959 1 . ARG 73 73 26959 1 . GLN 74 74 26959 1 . GLY 75 75 26959 1 . GLN 76 76 26959 1 . SER 77 77 26959 1 . MET 78 78 26959 1 . ILE 79 79 26959 1 . TYR 80 80 26959 1 . SER 81 81 26959 1 . LEU 82 82 26959 1 . ASP 83 83 26959 1 . ASP 84 84 26959 1 . ILE 85 85 26959 1 . HIS 86 86 26959 1 . VAL 87 87 26959 1 . ALA 88 88 26959 1 . THR 89 89 26959 1 . MET 90 90 26959 1 . LEU 91 91 26959 1 . LYS 92 92 26959 1 . GLN 93 93 26959 1 . ALA 94 94 26959 1 . ILE 95 95 26959 1 . HIS 96 96 26959 1 . HIS 97 97 26959 1 . ALA 98 98 26959 1 . ASN 99 99 26959 1 . HIS 100 100 26959 1 . PRO 101 101 26959 1 . LYS 102 102 26959 1 . GLU 103 103 26959 1 . SER 104 104 26959 1 . GLY 105 105 26959 1 . LEU 106 106 26959 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 26959 _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 . . . . . . . . . . . . . 26959 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 26959 _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 . . . 26959 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N-13C _Sample.Sf_category sample _Sample.Sf_framecode 15N-13C _Sample.Entry_ID 26959 _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 . . . . 26959 1 2 MES 'natural abundance' . . . . . . 10 . . mM . . . . 26959 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 26959 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 26959 1 5 DSS 'natural abundance' . . . . . . 0.4 . . mM . . . . 26959 1 stop_ save_ save_ILVAM _Sample.Sf_category sample _Sample.Sf_framecode ILVAM _Sample.Entry_ID 26959 _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 . . . . 26959 2 2 MES [U-2H] . . . . . . 10 . . mM . . . . 26959 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 26959 2 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 26959 2 5 DSS 'natural abundance' . . . . . . 0.4 . . mM . . . . 26959 2 stop_ save_ save_10percent13C _Sample.Sf_category sample _Sample.Sf_framecode 10percent13C _Sample.Entry_ID 26959 _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 . . . . 26959 3 2 MES 'natural abundance' . . . . . . 10 . . mM . . . . 26959 3 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 26959 3 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 26959 3 5 DSS 'natural abundance' . . . . . . 0.4 . . mM . . . . 26959 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 26959 _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 26959 1 pressure 1 . atm 26959 1 temperature 298 . K 26959 1 stop_ save_ save_30C _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode 30C _Sample_condition_list.Entry_ID 26959 _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 26959 2 pressure 1 . atm 26959 2 temperature 303 . K 26959 2 stop_ save_ save_35C _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode 35C _Sample_condition_list.Entry_ID 26959 _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 26959 3 pressure 1 . atm 26959 3 temperature 308 . K 26959 3 stop_ save_ save_40C _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode 40C _Sample_condition_list.Entry_ID 26959 _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 26959 4 pressure 1 . atm 26959 4 temperature 313 . K 26959 4 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 26959 _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 . . 26959 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26959 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26959 _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' . . 26959 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 26959 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 26959 _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 . . 26959 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26959 3 'data analysis' 26959 3 'peak picking' 26959 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 26959 _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 26959 _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 26959 _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 . . . 26959 1 2 v600 Varian INOVA . 600 . . . 26959 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 26959 _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 . . . . . . . . . . . . . . . . 26959 1 2 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 2 $ILVAM isotropic . . 4 $40C . . . 1 $v800 . . . . . . . . . . . . . . . . 26959 1 3 '2D 1H-13C CPMG HMQC relaxation dispersion' no . . . . . . . . . . 2 $ILVAM isotropic . . 1 $25C . . . 1 $v800 . . . . . . . . . . . . . . . . 26959 1 4 '2D 1H-13C order parameter' no . . . . . . . . . . 2 $ILVAM isotropic . . 1 $25C . . . 2 $v600 . . . . . . . . . . . . . . . . 26959 1 5 '2D 1H-13C order parameter' no . . . . . . . . . . 2 $ILVAM isotropic . . 4 $40C . . . 2 $v600 . . . . . . . . . . . . . . . . 26959 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 26959 _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 . . . . . 26959 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26959 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 26959 _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' . . . 26959 1 2 '3D 1H-13C NOESY aliphatic' . . . 26959 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 1.516 0.01 . 1 . . . . . 2 ALA HB . 26959 1 2 . 1 1 2 2 ALA HB2 H 1 1.516 0.01 . 1 . . . . . 2 ALA HB . 26959 1 3 . 1 1 2 2 ALA HB3 H 1 1.516 0.01 . 1 . . . . . 2 ALA HB . 26959 1 4 . 1 1 2 2 ALA CB C 13 19.085 0.05 . 1 . . . . . 2 ALA CB . 26959 1 5 . 1 1 8 8 ILE HD11 H 1 0.770 0.01 . 1 . . . . . 8 ILE HD . 26959 1 6 . 1 1 8 8 ILE HD12 H 1 0.770 0.01 . 1 . . . . . 8 ILE HD . 26959 1 7 . 1 1 8 8 ILE HD13 H 1 0.770 0.01 . 1 . . . . . 8 ILE HD . 26959 1 8 . 1 1 8 8 ILE CD1 C 13 12.713 0.05 . 1 . . . . . 8 ILE CD1 . 26959 1 9 . 1 1 13 13 LEU HD11 H 1 0.777 0.01 . 1 . . . . . 13 LEU HD1 . 26959 1 10 . 1 1 13 13 LEU HD12 H 1 0.777 0.01 . 1 . . . . . 13 LEU HD1 . 26959 1 11 . 1 1 13 13 LEU HD13 H 1 0.777 0.01 . 1 . . . . . 13 LEU HD1 . 26959 1 12 . 1 1 13 13 LEU HD21 H 1 0.631 0.01 . 1 . . . . . 13 LEU HD2 . 26959 1 13 . 1 1 13 13 LEU HD22 H 1 0.631 0.01 . 1 . . . . . 13 LEU HD2 . 26959 1 14 . 1 1 13 13 LEU HD23 H 1 0.631 0.01 . 1 . . . . . 13 LEU HD2 . 26959 1 15 . 1 1 13 13 LEU CD1 C 13 25.064 0.05 . 1 . . . . . 13 LEU CD1 . 26959 1 16 . 1 1 13 13 LEU CD2 C 13 22.368 0.05 . 1 . . . . . 13 LEU CD2 . 26959 1 17 . 1 1 16 16 VAL HG11 H 1 0.837 0.01 . 1 . . . . . 16 VAL HG1 . 26959 1 18 . 1 1 16 16 VAL HG12 H 1 0.837 0.01 . 1 . . . . . 16 VAL HG1 . 26959 1 19 . 1 1 16 16 VAL HG13 H 1 0.837 0.01 . 1 . . . . . 16 VAL HG1 . 26959 1 20 . 1 1 16 16 VAL HG21 H 1 0.887 0.01 . 1 . . . . . 16 VAL HG2 . 26959 1 21 . 1 1 16 16 VAL HG22 H 1 0.887 0.01 . 1 . . . . . 16 VAL HG2 . 26959 1 22 . 1 1 16 16 VAL HG23 H 1 0.887 0.01 . 1 . . . . . 16 VAL HG2 . 26959 1 23 . 1 1 16 16 VAL CG1 C 13 22.799 0.05 . 1 . . . . . 16 VAL CG1 . 26959 1 24 . 1 1 16 16 VAL CG2 C 13 23.815 0.05 . 1 . . . . . 16 VAL CG2 . 26959 1 25 . 1 1 19 19 ILE HD11 H 1 0.825 0.01 . 1 . . . . . 19 ILE HD . 26959 1 26 . 1 1 19 19 ILE HD12 H 1 0.825 0.01 . 1 . . . . . 19 ILE HD . 26959 1 27 . 1 1 19 19 ILE HD13 H 1 0.825 0.01 . 1 . . . . . 19 ILE HD . 26959 1 28 . 1 1 19 19 ILE CD1 C 13 13.833 0.05 . 1 . . . . . 19 ILE CD1 . 26959 1 29 . 1 1 22 22 ALA HB1 H 1 1.418 0.01 . 1 . . . . . 22 ALA HB . 26959 1 30 . 1 1 22 22 ALA HB2 H 1 1.418 0.01 . 1 . . . . . 22 ALA HB . 26959 1 31 . 1 1 22 22 ALA HB3 H 1 1.418 0.01 . 1 . . . . . 22 ALA HB . 26959 1 32 . 1 1 22 22 ALA CB C 13 18.508 0.05 . 1 . . . . . 22 ALA CB . 26959 1 33 . 1 1 23 23 LEU HD11 H 1 0.091 0.01 . 1 . . . . . 23 LEU HD1 . 26959 1 34 . 1 1 23 23 LEU HD12 H 1 0.091 0.01 . 1 . . . . . 23 LEU HD1 . 26959 1 35 . 1 1 23 23 LEU HD13 H 1 0.091 0.01 . 1 . . . . . 23 LEU HD1 . 26959 1 36 . 1 1 23 23 LEU HD21 H 1 0.496 0.01 . 1 . . . . . 23 LEU HD2 . 26959 1 37 . 1 1 23 23 LEU HD22 H 1 0.496 0.01 . 1 . . . . . 23 LEU HD2 . 26959 1 38 . 1 1 23 23 LEU HD23 H 1 0.496 0.01 . 1 . . . . . 23 LEU HD2 . 26959 1 39 . 1 1 23 23 LEU CD1 C 13 25.507 0.05 . 1 . . . . . 23 LEU CD1 . 26959 1 40 . 1 1 23 23 LEU CD2 C 13 23.018 0.05 . 1 . . . . . 23 LEU CD2 . 26959 1 41 . 1 1 29 29 ILE HD11 H 1 1.010 0.01 . 1 . . . . . 29 ILE HD . 26959 1 42 . 1 1 29 29 ILE HD12 H 1 1.010 0.01 . 1 . . . . . 29 ILE HD . 26959 1 43 . 1 1 29 29 ILE HD13 H 1 1.010 0.01 . 1 . . . . . 29 ILE HD . 26959 1 44 . 1 1 29 29 ILE CD1 C 13 13.231 0.05 . 1 . . . . . 29 ILE CD1 . 26959 1 45 . 1 1 31 31 ILE HD11 H 1 0.562 0.01 . 1 . . . . . 31 ILE HD . 26959 1 46 . 1 1 31 31 ILE HD12 H 1 0.562 0.01 . 1 . . . . . 31 ILE HD . 26959 1 47 . 1 1 31 31 ILE HD13 H 1 0.562 0.01 . 1 . . . . . 31 ILE HD . 26959 1 48 . 1 1 31 31 ILE CD1 C 13 13.941 0.05 . 1 . . . . . 31 ILE CD1 . 26959 1 49 . 1 1 32 32 MET HE1 H 1 1.828 0.01 . 1 . . . . . 32 MET HE . 26959 1 50 . 1 1 32 32 MET HE2 H 1 1.828 0.01 . 1 . . . . . 32 MET HE . 26959 1 51 . 1 1 32 32 MET HE3 H 1 1.828 0.01 . 1 . . . . . 32 MET HE . 26959 1 52 . 1 1 32 32 MET CE C 13 16.965 0.05 . 1 . . . . . 32 MET CE . 26959 1 53 . 1 1 34 34 LEU HD11 H 1 0.739 0.01 . 1 . . . . . 34 LEU HD1 . 26959 1 54 . 1 1 34 34 LEU HD12 H 1 0.739 0.01 . 1 . . . . . 34 LEU HD1 . 26959 1 55 . 1 1 34 34 LEU HD13 H 1 0.739 0.01 . 1 . . . . . 34 LEU HD1 . 26959 1 56 . 1 1 34 34 LEU HD21 H 1 0.757 0.01 . 1 . . . . . 34 LEU HD2 . 26959 1 57 . 1 1 34 34 LEU HD22 H 1 0.757 0.01 . 1 . . . . . 34 LEU HD2 . 26959 1 58 . 1 1 34 34 LEU HD23 H 1 0.757 0.01 . 1 . . . . . 34 LEU HD2 . 26959 1 59 . 1 1 34 34 LEU CD1 C 13 26.282 0.05 . 1 . . . . . 34 LEU CD1 . 26959 1 60 . 1 1 34 34 LEU CD2 C 13 26.639 0.05 . 1 . . . . . 34 LEU CD2 . 26959 1 61 . 1 1 35 35 LEU HD11 H 1 0.610 0.01 . 1 . . . . . 35 LEU HD1 . 26959 1 62 . 1 1 35 35 LEU HD12 H 1 0.610 0.01 . 1 . . . . . 35 LEU HD1 . 26959 1 63 . 1 1 35 35 LEU HD13 H 1 0.610 0.01 . 1 . . . . . 35 LEU HD1 . 26959 1 64 . 1 1 35 35 LEU HD21 H 1 0.910 0.01 . 1 . . . . . 35 LEU HD2 . 26959 1 65 . 1 1 35 35 LEU HD22 H 1 0.910 0.01 . 1 . . . . . 35 LEU HD2 . 26959 1 66 . 1 1 35 35 LEU HD23 H 1 0.910 0.01 . 1 . . . . . 35 LEU HD2 . 26959 1 67 . 1 1 35 35 LEU CD1 C 13 26.846 0.05 . 1 . . . . . 35 LEU CD1 . 26959 1 68 . 1 1 35 35 LEU CD2 C 13 23.051 0.05 . 1 . . . . . 35 LEU CD2 . 26959 1 69 . 1 1 37 37 VAL HG11 H 1 0.956 0.01 . 1 . . . . . 37 VAL HG1 . 26959 1 70 . 1 1 37 37 VAL HG12 H 1 0.956 0.01 . 1 . . . . . 37 VAL HG1 . 26959 1 71 . 1 1 37 37 VAL HG13 H 1 0.956 0.01 . 1 . . . . . 37 VAL HG1 . 26959 1 72 . 1 1 37 37 VAL HG21 H 1 1.040 0.01 . 1 . . . . . 37 VAL HG2 . 26959 1 73 . 1 1 37 37 VAL HG22 H 1 1.040 0.01 . 1 . . . . . 37 VAL HG2 . 26959 1 74 . 1 1 37 37 VAL HG23 H 1 1.040 0.01 . 1 . . . . . 37 VAL HG2 . 26959 1 75 . 1 1 37 37 VAL CG1 C 13 21.094 0.05 . 1 . . . . . 37 VAL CG1 . 26959 1 76 . 1 1 37 37 VAL CG2 C 13 21.436 0.05 . 1 . . . . . 37 VAL CG2 . 26959 1 77 . 1 1 40 40 ALA HB1 H 1 1.379 0.01 . 1 . . . . . 40 ALA HB . 26959 1 78 . 1 1 40 40 ALA HB2 H 1 1.379 0.01 . 1 . . . . . 40 ALA HB . 26959 1 79 . 1 1 40 40 ALA HB3 H 1 1.379 0.01 . 1 . . . . . 40 ALA HB . 26959 1 80 . 1 1 40 40 ALA CB C 13 24.439 0.05 . 1 . . . . . 40 ALA CB . 26959 1 81 . 1 1 42 42 VAL HG11 H 1 0.909 0.01 . 1 . . . . . 42 VAL HG1 . 26959 1 82 . 1 1 42 42 VAL HG12 H 1 0.909 0.01 . 1 . . . . . 42 VAL HG1 . 26959 1 83 . 1 1 42 42 VAL HG13 H 1 0.909 0.01 . 1 . . . . . 42 VAL HG1 . 26959 1 84 . 1 1 42 42 VAL HG21 H 1 1.084 0.01 . 1 . . . . . 42 VAL HG2 . 26959 1 85 . 1 1 42 42 VAL HG22 H 1 1.084 0.01 . 1 . . . . . 42 VAL HG2 . 26959 1 86 . 1 1 42 42 VAL HG23 H 1 1.084 0.01 . 1 . . . . . 42 VAL HG2 . 26959 1 87 . 1 1 42 42 VAL CG1 C 13 20.859 0.05 . 1 . . . . . 42 VAL CG1 . 26959 1 88 . 1 1 42 42 VAL CG2 C 13 23.512 0.05 . 1 . . . . . 42 VAL CG2 . 26959 1 89 . 1 1 45 45 ILE HD11 H 1 0.673 0.01 . 1 . . . . . 45 ILE HD . 26959 1 90 . 1 1 45 45 ILE HD12 H 1 0.673 0.01 . 1 . . . . . 45 ILE HD . 26959 1 91 . 1 1 45 45 ILE HD13 H 1 0.673 0.01 . 1 . . . . . 45 ILE HD . 26959 1 92 . 1 1 45 45 ILE CD1 C 13 14.009 0.05 . 1 . . . . . 45 ILE CD1 . 26959 1 93 . 1 1 49 49 LEU HD11 H 1 0.582 0.01 . 1 . . . . . 49 LEU HD1 . 26959 1 94 . 1 1 49 49 LEU HD12 H 1 0.582 0.01 . 1 . . . . . 49 LEU HD1 . 26959 1 95 . 1 1 49 49 LEU HD13 H 1 0.582 0.01 . 1 . . . . . 49 LEU HD1 . 26959 1 96 . 1 1 49 49 LEU HD21 H 1 0.686 0.01 . 1 . . . . . 49 LEU HD2 . 26959 1 97 . 1 1 49 49 LEU HD22 H 1 0.686 0.01 . 1 . . . . . 49 LEU HD2 . 26959 1 98 . 1 1 49 49 LEU HD23 H 1 0.686 0.01 . 1 . . . . . 49 LEU HD2 . 26959 1 99 . 1 1 49 49 LEU CD1 C 13 27.387 0.05 . 1 . . . . . 49 LEU CD1 . 26959 1 100 . 1 1 49 49 LEU CD2 C 13 22.168 0.05 . 1 . . . . . 49 LEU CD2 . 26959 1 101 . 1 1 51 51 LEU HD11 H 1 0.630 0.01 . 1 . . . . . 51 LEU HD1 . 26959 1 102 . 1 1 51 51 LEU HD12 H 1 0.630 0.01 . 1 . . . . . 51 LEU HD1 . 26959 1 103 . 1 1 51 51 LEU HD13 H 1 0.630 0.01 . 1 . . . . . 51 LEU HD1 . 26959 1 104 . 1 1 51 51 LEU HD21 H 1 0.849 0.01 . 1 . . . . . 51 LEU HD2 . 26959 1 105 . 1 1 51 51 LEU HD22 H 1 0.849 0.01 . 1 . . . . . 51 LEU HD2 . 26959 1 106 . 1 1 51 51 LEU HD23 H 1 0.849 0.01 . 1 . . . . . 51 LEU HD2 . 26959 1 107 . 1 1 51 51 LEU CD1 C 13 25.055 0.05 . 1 . . . . . 51 LEU CD1 . 26959 1 108 . 1 1 51 51 LEU CD2 C 13 22.571 0.05 . 1 . . . . . 51 LEU CD2 . 26959 1 109 . 1 1 56 56 VAL HG11 H 1 0.820 0.01 . 1 . . . . . 56 VAL HG1 . 26959 1 110 . 1 1 56 56 VAL HG12 H 1 0.820 0.01 . 1 . . . . . 56 VAL HG1 . 26959 1 111 . 1 1 56 56 VAL HG13 H 1 0.820 0.01 . 1 . . . . . 56 VAL HG1 . 26959 1 112 . 1 1 56 56 VAL HG21 H 1 0.849 0.01 . 1 . . . . . 56 VAL HG2 . 26959 1 113 . 1 1 56 56 VAL HG22 H 1 0.849 0.01 . 1 . . . . . 56 VAL HG2 . 26959 1 114 . 1 1 56 56 VAL HG23 H 1 0.849 0.01 . 1 . . . . . 56 VAL HG2 . 26959 1 115 . 1 1 56 56 VAL CG1 C 13 22.581 0.05 . 1 . . . . . 56 VAL CG1 . 26959 1 116 . 1 1 56 56 VAL CG2 C 13 24.950 0.05 . 1 . . . . . 56 VAL CG2 . 26959 1 117 . 1 1 60 60 LEU HD11 H 1 -0.187 0.01 . 1 . . . . . 60 LEU HD1 . 26959 1 118 . 1 1 60 60 LEU HD12 H 1 -0.187 0.01 . 1 . . . . . 60 LEU HD1 . 26959 1 119 . 1 1 60 60 LEU HD13 H 1 -0.187 0.01 . 1 . . . . . 60 LEU HD1 . 26959 1 120 . 1 1 60 60 LEU HD21 H 1 0.349 0.01 . 1 . . . . . 60 LEU HD2 . 26959 1 121 . 1 1 60 60 LEU HD22 H 1 0.349 0.01 . 1 . . . . . 60 LEU HD2 . 26959 1 122 . 1 1 60 60 LEU HD23 H 1 0.349 0.01 . 1 . . . . . 60 LEU HD2 . 26959 1 123 . 1 1 60 60 LEU CD1 C 13 25.910 0.05 . 1 . . . . . 60 LEU CD1 . 26959 1 124 . 1 1 60 60 LEU CD2 C 13 22.081 0.05 . 1 . . . . . 60 LEU CD2 . 26959 1 125 . 1 1 62 62 LEU HD11 H 1 0.829 0.01 . 1 . . . . . 62 LEU HD1 . 26959 1 126 . 1 1 62 62 LEU HD12 H 1 0.829 0.01 . 1 . . . . . 62 LEU HD1 . 26959 1 127 . 1 1 62 62 LEU HD13 H 1 0.829 0.01 . 1 . . . . . 62 LEU HD1 . 26959 1 128 . 1 1 62 62 LEU HD21 H 1 0.790 0.01 . 1 . . . . . 62 LEU HD2 . 26959 1 129 . 1 1 62 62 LEU HD22 H 1 0.790 0.01 . 1 . . . . . 62 LEU HD2 . 26959 1 130 . 1 1 62 62 LEU HD23 H 1 0.790 0.01 . 1 . . . . . 62 LEU HD2 . 26959 1 131 . 1 1 62 62 LEU CD1 C 13 24.579 0.05 . 1 . . . . . 62 LEU CD1 . 26959 1 132 . 1 1 62 62 LEU CD2 C 13 23.214 0.05 . 1 . . . . . 62 LEU CD2 . 26959 1 133 . 1 1 63 63 LEU HD11 H 1 0.700 0.01 . 1 . . . . . 63 LEU HD1 . 26959 1 134 . 1 1 63 63 LEU HD12 H 1 0.700 0.01 . 1 . . . . . 63 LEU HD1 . 26959 1 135 . 1 1 63 63 LEU HD13 H 1 0.700 0.01 . 1 . . . . . 63 LEU HD1 . 26959 1 136 . 1 1 63 63 LEU HD21 H 1 0.814 0.01 . 1 . . . . . 63 LEU HD2 . 26959 1 137 . 1 1 63 63 LEU HD22 H 1 0.814 0.01 . 1 . . . . . 63 LEU HD2 . 26959 1 138 . 1 1 63 63 LEU HD23 H 1 0.814 0.01 . 1 . . . . . 63 LEU HD2 . 26959 1 139 . 1 1 63 63 LEU CD1 C 13 24.331 0.05 . 1 . . . . . 63 LEU CD1 . 26959 1 140 . 1 1 63 63 LEU CD2 C 13 22.644 0.05 . 1 . . . . . 63 LEU CD2 . 26959 1 141 . 1 1 66 66 VAL HG11 H 1 0.944 0.01 . 1 . . . . . 66 VAL HG1 . 26959 1 142 . 1 1 66 66 VAL HG12 H 1 0.944 0.01 . 1 . . . . . 66 VAL HG1 . 26959 1 143 . 1 1 66 66 VAL HG13 H 1 0.944 0.01 . 1 . . . . . 66 VAL HG1 . 26959 1 144 . 1 1 66 66 VAL HG21 H 1 0.921 0.01 . 1 . . . . . 66 VAL HG2 . 26959 1 145 . 1 1 66 66 VAL HG22 H 1 0.921 0.01 . 1 . . . . . 66 VAL HG2 . 26959 1 146 . 1 1 66 66 VAL HG23 H 1 0.921 0.01 . 1 . . . . . 66 VAL HG2 . 26959 1 147 . 1 1 66 66 VAL CG1 C 13 22.214 0.05 . 1 . . . . . 66 VAL CG1 . 26959 1 148 . 1 1 66 66 VAL CG2 C 13 19.787 0.05 . 1 . . . . . 66 VAL CG2 . 26959 1 149 . 1 1 68 68 LEU HD11 H 1 0.808 0.01 . 1 . . . . . 68 LEU HD1 . 26959 1 150 . 1 1 68 68 LEU HD12 H 1 0.808 0.01 . 1 . . . . . 68 LEU HD1 . 26959 1 151 . 1 1 68 68 LEU HD13 H 1 0.808 0.01 . 1 . . . . . 68 LEU HD1 . 26959 1 152 . 1 1 68 68 LEU HD21 H 1 0.796 0.01 . 1 . . . . . 68 LEU HD2 . 26959 1 153 . 1 1 68 68 LEU HD22 H 1 0.796 0.01 . 1 . . . . . 68 LEU HD2 . 26959 1 154 . 1 1 68 68 LEU HD23 H 1 0.796 0.01 . 1 . . . . . 68 LEU HD2 . 26959 1 155 . 1 1 68 68 LEU CD1 C 13 25.617 0.05 . 1 . . . . . 68 LEU CD1 . 26959 1 156 . 1 1 68 68 LEU CD2 C 13 23.551 0.05 . 1 . . . . . 68 LEU CD2 . 26959 1 157 . 1 1 69 69 VAL HG11 H 1 0.807 0.01 . 1 . . . . . 69 VAL HG1 . 26959 1 158 . 1 1 69 69 VAL HG12 H 1 0.807 0.01 . 1 . . . . . 69 VAL HG1 . 26959 1 159 . 1 1 69 69 VAL HG13 H 1 0.807 0.01 . 1 . . . . . 69 VAL HG1 . 26959 1 160 . 1 1 69 69 VAL HG21 H 1 0.690 0.01 . 1 . . . . . 69 VAL HG2 . 26959 1 161 . 1 1 69 69 VAL HG22 H 1 0.690 0.01 . 1 . . . . . 69 VAL HG2 . 26959 1 162 . 1 1 69 69 VAL HG23 H 1 0.690 0.01 . 1 . . . . . 69 VAL HG2 . 26959 1 163 . 1 1 69 69 VAL CG1 C 13 22.698 0.05 . 1 . . . . . 69 VAL CG1 . 26959 1 164 . 1 1 69 69 VAL CG2 C 13 19.940 0.05 . 1 . . . . . 69 VAL CG2 . 26959 1 165 . 1 1 71 71 ALA HB1 H 1 0.554 0.01 . 1 . . . . . 71 ALA HB . 26959 1 166 . 1 1 71 71 ALA HB2 H 1 0.554 0.01 . 1 . . . . . 71 ALA HB . 26959 1 167 . 1 1 71 71 ALA HB3 H 1 0.554 0.01 . 1 . . . . . 71 ALA HB . 26959 1 168 . 1 1 71 71 ALA CB C 13 22.465 0.05 . 1 . . . . . 71 ALA CB . 26959 1 169 . 1 1 78 78 MET HE1 H 1 1.825 0.01 . 1 . . . . . 78 MET HE . 26959 1 170 . 1 1 78 78 MET HE2 H 1 1.825 0.01 . 1 . . . . . 78 MET HE . 26959 1 171 . 1 1 78 78 MET HE3 H 1 1.825 0.01 . 1 . . . . . 78 MET HE . 26959 1 172 . 1 1 78 78 MET CE C 13 16.386 0.05 . 1 . . . . . 78 MET CE . 26959 1 173 . 1 1 79 79 ILE HD11 H 1 0.654 0.01 . 1 . . . . . 79 ILE HD . 26959 1 174 . 1 1 79 79 ILE HD12 H 1 0.654 0.01 . 1 . . . . . 79 ILE HD . 26959 1 175 . 1 1 79 79 ILE HD13 H 1 0.654 0.01 . 1 . . . . . 79 ILE HD . 26959 1 176 . 1 1 79 79 ILE CD1 C 13 10.513 0.05 . 1 . . . . . 79 ILE CD1 . 26959 1 177 . 1 1 82 82 LEU HD11 H 1 0.800 0.01 . 1 . . . . . 82 LEU HD1 . 26959 1 178 . 1 1 82 82 LEU HD12 H 1 0.800 0.01 . 1 . . . . . 82 LEU HD1 . 26959 1 179 . 1 1 82 82 LEU HD13 H 1 0.800 0.01 . 1 . . . . . 82 LEU HD1 . 26959 1 180 . 1 1 82 82 LEU HD21 H 1 0.905 0.01 . 1 . . . . . 82 LEU HD2 . 26959 1 181 . 1 1 82 82 LEU HD22 H 1 0.905 0.01 . 1 . . . . . 82 LEU HD2 . 26959 1 182 . 1 1 82 82 LEU HD23 H 1 0.905 0.01 . 1 . . . . . 82 LEU HD2 . 26959 1 183 . 1 1 82 82 LEU CD1 C 13 25.584 0.05 . 1 . . . . . 82 LEU CD1 . 26959 1 184 . 1 1 82 82 LEU CD2 C 13 23.490 0.05 . 1 . . . . . 82 LEU CD2 . 26959 1 185 . 1 1 85 85 ILE HD11 H 1 0.759 0.01 . 1 . . . . . 85 ILE HD . 26959 1 186 . 1 1 85 85 ILE HD12 H 1 0.759 0.01 . 1 . . . . . 85 ILE HD . 26959 1 187 . 1 1 85 85 ILE HD13 H 1 0.759 0.01 . 1 . . . . . 85 ILE HD . 26959 1 188 . 1 1 85 85 ILE CD1 C 13 12.906 0.05 . 1 . . . . . 85 ILE CD1 . 26959 1 189 . 1 1 87 87 VAL HG11 H 1 0.916 0.01 . 1 . . . . . 87 VAL HG1 . 26959 1 190 . 1 1 87 87 VAL HG12 H 1 0.916 0.01 . 1 . . . . . 87 VAL HG1 . 26959 1 191 . 1 1 87 87 VAL HG13 H 1 0.916 0.01 . 1 . . . . . 87 VAL HG1 . 26959 1 192 . 1 1 87 87 VAL HG21 H 1 0.796 0.01 . 1 . . . . . 87 VAL HG2 . 26959 1 193 . 1 1 87 87 VAL HG22 H 1 0.796 0.01 . 1 . . . . . 87 VAL HG2 . 26959 1 194 . 1 1 87 87 VAL HG23 H 1 0.796 0.01 . 1 . . . . . 87 VAL HG2 . 26959 1 195 . 1 1 87 87 VAL CG1 C 13 21.780 0.05 . 1 . . . . . 87 VAL CG1 . 26959 1 196 . 1 1 87 87 VAL CG2 C 13 22.160 0.05 . 1 . . . . . 87 VAL CG2 . 26959 1 197 . 1 1 88 88 ALA HB1 H 1 1.543 0.01 . 1 . . . . . 88 ALA HB . 26959 1 198 . 1 1 88 88 ALA HB2 H 1 1.543 0.01 . 1 . . . . . 88 ALA HB . 26959 1 199 . 1 1 88 88 ALA HB3 H 1 1.543 0.01 . 1 . . . . . 88 ALA HB . 26959 1 200 . 1 1 88 88 ALA CB C 13 18.293 0.05 . 1 . . . . . 88 ALA CB . 26959 1 201 . 1 1 90 90 MET HE1 H 1 1.857 0.01 . 1 . . . . . 90 MET HE . 26959 1 202 . 1 1 90 90 MET HE2 H 1 1.857 0.01 . 1 . . . . . 90 MET HE . 26959 1 203 . 1 1 90 90 MET HE3 H 1 1.857 0.01 . 1 . . . . . 90 MET HE . 26959 1 204 . 1 1 90 90 MET CE C 13 17.121 0.05 . 1 . . . . . 90 MET CE . 26959 1 205 . 1 1 91 91 LEU HD11 H 1 1.032 0.01 . 1 . . . . . 91 LEU HD1 . 26959 1 206 . 1 1 91 91 LEU HD12 H 1 1.032 0.01 . 1 . . . . . 91 LEU HD1 . 26959 1 207 . 1 1 91 91 LEU HD13 H 1 1.032 0.01 . 1 . . . . . 91 LEU HD1 . 26959 1 208 . 1 1 91 91 LEU HD21 H 1 0.916 0.01 . 1 . . . . . 91 LEU HD2 . 26959 1 209 . 1 1 91 91 LEU HD22 H 1 0.916 0.01 . 1 . . . . . 91 LEU HD2 . 26959 1 210 . 1 1 91 91 LEU HD23 H 1 0.916 0.01 . 1 . . . . . 91 LEU HD2 . 26959 1 211 . 1 1 91 91 LEU CD1 C 13 23.937 0.05 . 1 . . . . . 91 LEU CD1 . 26959 1 212 . 1 1 91 91 LEU CD2 C 13 25.688 0.05 . 1 . . . . . 91 LEU CD2 . 26959 1 213 . 1 1 94 94 ALA HB1 H 1 1.627 0.01 . 1 . . . . . 94 ALA HB . 26959 1 214 . 1 1 94 94 ALA HB2 H 1 1.627 0.01 . 1 . . . . . 94 ALA HB . 26959 1 215 . 1 1 94 94 ALA HB3 H 1 1.627 0.01 . 1 . . . . . 94 ALA HB . 26959 1 216 . 1 1 94 94 ALA CB C 13 18.842 0.05 . 1 . . . . . 94 ALA CB . 26959 1 217 . 1 1 95 95 ILE HD11 H 1 0.771 0.01 . 1 . . . . . 95 ILE HD . 26959 1 218 . 1 1 95 95 ILE HD12 H 1 0.771 0.01 . 1 . . . . . 95 ILE HD . 26959 1 219 . 1 1 95 95 ILE HD13 H 1 0.771 0.01 . 1 . . . . . 95 ILE HD . 26959 1 220 . 1 1 95 95 ILE CD1 C 13 13.349 0.05 . 1 . . . . . 95 ILE CD1 . 26959 1 221 . 1 1 98 98 ALA HB1 H 1 1.374 0.01 . 1 . . . . . 98 ALA HB . 26959 1 222 . 1 1 98 98 ALA HB2 H 1 1.374 0.01 . 1 . . . . . 98 ALA HB . 26959 1 223 . 1 1 98 98 ALA HB3 H 1 1.374 0.01 . 1 . . . . . 98 ALA HB . 26959 1 224 . 1 1 98 98 ALA CB C 13 19.393 0.05 . 1 . . . . . 98 ALA CB . 26959 1 225 . 1 1 106 106 LEU HD11 H 1 0.864 0.01 . 1 . . . . . 106 LEU HD1 . 26959 1 226 . 1 1 106 106 LEU HD12 H 1 0.864 0.01 . 1 . . . . . 106 LEU HD1 . 26959 1 227 . 1 1 106 106 LEU HD13 H 1 0.864 0.01 . 1 . . . . . 106 LEU HD1 . 26959 1 228 . 1 1 106 106 LEU HD21 H 1 0.823 0.01 . 1 . . . . . 106 LEU HD2 . 26959 1 229 . 1 1 106 106 LEU HD22 H 1 0.823 0.01 . 1 . . . . . 106 LEU HD2 . 26959 1 230 . 1 1 106 106 LEU HD23 H 1 0.823 0.01 . 1 . . . . . 106 LEU HD2 . 26959 1 231 . 1 1 106 106 LEU CD1 C 13 24.998 0.05 . 1 . . . . . 106 LEU CD1 . 26959 1 232 . 1 1 106 106 LEU CD2 C 13 23.122 0.05 . 1 . . . . . 106 LEU CD2 . 26959 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 26959 _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' . . . 26959 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 4.67 0.03 0.00 0.10 . . . . . 26959 1 2 . 1 1 8 8 ILE CD1 C 13 13.61 0.36 1.55 1.18 . . . . . 26959 1 3 . 1 1 13 13 LEU CD1 C 13 11.59 0.07 1.72 0.24 . . . . . 26959 1 4 . 1 1 13 13 LEU CD2 C 13 27.45 0.28 17.02 0.91 . . . . . 26959 1 5 . 1 1 16 16 VAL CG1 C 13 15.21 0.07 0.86 0.22 . . . . . 26959 1 6 . 1 1 16 16 VAL CG2 C 13 20.27 0.14 12.50 0.46 . . . . . 26959 1 7 . 1 1 19 19 ILE CD1 C 13 26.44 0.40 7.96 1.32 . . . . . 26959 1 8 . 1 1 22 22 ALA CB C 13 17.80 0.09 0.00 0.31 . . . . . 26959 1 9 . 1 1 23 23 LEU CD1 C 13 18.04 0.10 1.66 0.33 . . . . . 26959 1 10 . 1 1 23 23 LEU CD2 C 13 24.24 0.26 3.99 0.86 . . . . . 26959 1 11 . 1 1 29 29 ILE CD1 C 13 46.37 2.66 15.58 8.79 . . . . . 26959 1 12 . 1 1 31 31 ILE CD1 C 13 13.55 0.23 0.00 0.77 . . . . . 26959 1 13 . 1 1 32 32 MET CE C 13 22.58 0.16 3.81 0.53 . . . . . 26959 1 14 . 1 1 34 34 LEU CD1 C 13 19.91 0.15 6.00 0.51 . . . . . 26959 1 15 . 1 1 34 34 LEU CD2 C 13 12.84 0.06 0.98 0.19 . . . . . 26959 1 16 . 1 1 35 35 LEU CD1 C 13 19.58 0.11 0.87 0.37 . . . . . 26959 1 17 . 1 1 35 35 LEU CD2 C 13 12.94 0.07 0.53 0.23 . . . . . 26959 1 18 . 1 1 37 37 VAL CG1 C 13 7.51 0.05 0.20 0.16 . . . . . 26959 1 19 . 1 1 37 37 VAL CG2 C 13 7.72 0.06 1.08 0.19 . . . . . 26959 1 20 . 1 1 40 40 ALA CB C 13 14.11 0.06 0.00 0.21 . . . . . 26959 1 21 . 1 1 42 42 VAL CG1 C 13 9.50 0.03 0.33 0.10 . . . . . 26959 1 22 . 1 1 42 42 VAL CG2 C 13 10.44 0.06 1.33 0.19 . . . . . 26959 1 23 . 1 1 45 45 ILE CD1 C 13 14.23 0.17 0.00 0.56 . . . . . 26959 1 24 . 1 1 49 49 LEU CD1 C 13 18.81 0.10 0.00 0.34 . . . . . 26959 1 25 . 1 1 49 49 LEU CD2 C 13 13.44 0.09 0.00 0.28 . . . . . 26959 1 26 . 1 1 51 51 LEU CD1 C 13 15.36 0.09 0.89 0.31 . . . . . 26959 1 27 . 1 1 51 51 LEU CD2 C 13 10.57 0.14 0.00 0.45 . . . . . 26959 1 28 . 1 1 56 56 VAL CG1 C 13 12.11 0.08 0.00 0.28 . . . . . 26959 1 29 . 1 1 56 56 VAL CG2 C 13 7.84 0.03 0.00 0.11 . . . . . 26959 1 30 . 1 1 60 60 LEU CD1 C 13 18.58 0.09 0.00 0.31 . . . . . 26959 1 31 . 1 1 60 60 LEU CD2 C 13 14.52 0.09 0.11 0.29 . . . . . 26959 1 32 . 1 1 62 62 LEU CD1 C 13 8.07 0.07 3.08 0.22 . . . . . 26959 1 33 . 1 1 62 62 LEU CD2 C 13 8.84 0.04 4.16 0.13 . . . . . 26959 1 34 . 1 1 63 63 LEU CD1 C 13 19.26 0.09 1.47 0.28 . . . . . 26959 1 35 . 1 1 63 63 LEU CD2 C 13 19.14 0.09 0.30 0.30 . . . . . 26959 1 36 . 1 1 66 66 VAL CG1 C 13 31.70 0.18 0.30 0.60 . . . . . 26959 1 37 . 1 1 66 66 VAL CG2 C 13 15.01 0.10 4.78 0.34 . . . . . 26959 1 38 . 1 1 68 68 LEU CD1 C 13 18.05 0.07 1.04 0.24 . . . . . 26959 1 39 . 1 1 68 68 LEU CD2 C 13 22.63 0.16 0.00 0.53 . . . . . 26959 1 40 . 1 1 69 69 VAL CG1 C 13 19.31 0.05 0.98 0.16 . . . . . 26959 1 41 . 1 1 69 69 VAL CG2 C 13 17.83 0.09 3.23 0.29 . . . . . 26959 1 42 . 1 1 71 71 ALA CB C 13 14.26 0.09 0.00 0.29 . . . . . 26959 1 43 . 1 1 78 78 MET CE C 13 7.01 0.10 0.92 0.33 . . . . . 26959 1 44 . 1 1 79 79 ILE CD1 C 13 10.18 0.59 0.00 1.95 . . . . . 26959 1 45 . 1 1 82 82 LEU CD1 C 13 18.05 0.07 1.04 0.24 . . . . . 26959 1 46 . 1 1 82 82 LEU CD2 C 13 19.00 0.11 0.99 0.37 . . . . . 26959 1 47 . 1 1 85 85 ILE CD1 C 13 13.83 0.30 9.63 1.00 . . . . . 26959 1 48 . 1 1 87 87 VAL CG1 C 13 14.08 0.10 6.02 0.32 . . . . . 26959 1 49 . 1 1 87 87 VAL CG2 C 13 45.69 1.29 12.65 4.27 . . . . . 26959 1 50 . 1 1 88 88 ALA CB C 13 15.75 0.09 1.11 0.30 . . . . . 26959 1 51 . 1 1 90 90 MET CE C 13 30.96 0.30 8.27 0.98 . . . . . 26959 1 52 . 1 1 91 91 LEU CD1 C 13 25.60 0.21 2.39 0.69 . . . . . 26959 1 53 . 1 1 91 91 LEU CD2 C 13 39.14 0.55 5.66 1.83 . . . . . 26959 1 54 . 1 1 94 94 ALA CB C 13 32.08 0.27 16.01 0.89 . . . . . 26959 1 55 . 1 1 95 95 ILE CD1 C 13 12.58 0.16 0.93 0.52 . . . . . 26959 1 56 . 1 1 98 98 ALA CB C 13 17.89 0.10 7.48 0.33 . . . . . 26959 1 57 . 1 1 106 106 LEU CD1 C 13 6.44 0.04 0.76 0.13 . . . . . 26959 1 58 . 1 1 106 106 LEU CD2 C 13 5.33 0.03 0.68 0.09 . . . . . 26959 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 26959 _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' . . . 26959 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 0.039 0.002 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 2 . 1 1 8 8 ILE CD1 C 13 0.234 0.019 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 3 . 1 1 13 13 LEU CD1 C 13 0.468 0.010 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 4 . 1 1 13 13 LEU CD2 C 13 0.399 0.016 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 5 . 1 1 16 16 VAL CG1 C 13 0.377 0.011 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 6 . 1 1 16 16 VAL CG2 C 13 0.354 0.013 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 7 . 1 1 19 19 ILE CD1 C 13 0.482 0.042 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 8 . 1 1 22 22 ALA CB C 13 0.774 0.020 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 9 . 1 1 23 23 LEU CD1 C 13 0.508 0.020 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 10 . 1 1 23 23 LEU CD2 C 13 0.517 0.038 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 11 . 1 1 29 29 ILE CD1 C 13 0.470 0.125 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 12 . 1 1 31 31 ILE CD1 C 13 0.676 0.044 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 13 . 1 1 32 32 MET CE C 13 0.257 0.009 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 14 . 1 1 34 34 LEU CD1 C 13 0.204 0.012 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 15 . 1 1 34 34 LEU CD2 C 13 0.171 0.009 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 16 . 1 1 35 35 LEU CD1 C 13 0.579 0.024 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 17 . 1 1 35 35 LEU CD2 C 13 0.674 0.021 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 18 . 1 1 37 37 VAL CG1 C 13 0.528 0.008 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 19 . 1 1 37 37 VAL CG2 C 13 0.492 0.009 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 20 . 1 1 40 40 ALA CB C 13 0.683 0.018 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 21 . 1 1 42 42 VAL CG1 C 13 0.431 0.008 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 22 . 1 1 42 42 VAL CG2 C 13 0.405 0.012 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 23 . 1 1 45 45 ILE CD1 C 13 0.649 0.051 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 24 . 1 1 49 49 LEU CD1 C 13 0.667 0.024 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 25 . 1 1 49 49 LEU CD2 C 13 0.653 0.016 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 26 . 1 1 51 51 LEU CD1 C 13 0.575 0.013 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 27 . 1 1 51 51 LEU CD2 C 13 0.549 0.009 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 28 . 1 1 56 56 VAL CG1 C 13 0.677 0.022 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 29 . 1 1 56 56 VAL CG2 C 13 0.671 0.016 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 30 . 1 1 60 60 LEU CD1 C 13 0.744 0.025 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 31 . 1 1 60 60 LEU CD2 C 13 0.590 0.022 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 32 . 1 1 62 62 LEU CD1 C 13 0.115 0.004 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 33 . 1 1 62 62 LEU CD2 C 13 0.070 0.004 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 34 . 1 1 63 63 LEU CD1 C 13 0.637 0.029 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 35 . 1 1 63 63 LEU CD2 C 13 0.756 0.045 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 36 . 1 1 66 66 VAL CG1 C 13 0.582 0.040 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 37 . 1 1 66 66 VAL CG2 C 13 0.424 0.013 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 38 . 1 1 68 68 LEU CD1 C 13 0.505 0.018 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 39 . 1 1 68 68 LEU CD2 C 13 0.424 0.021 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 40 . 1 1 69 69 VAL CG1 C 13 0.578 0.021 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 41 . 1 1 69 69 VAL CG2 C 13 0.606 0.024 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 42 . 1 1 71 71 ALA CB C 13 0.539 0.016 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 43 . 1 1 78 78 MET CE C 13 0.120 0.003 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 44 . 1 1 79 79 ILE CD1 C 13 0.191 0.012 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 45 . 1 1 82 82 LEU CD1 C 13 0.539 0.016 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 46 . 1 1 82 82 LEU CD2 C 13 0.514 0.025 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 47 . 1 1 85 85 ILE CD1 C 13 0.195 0.021 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 48 . 1 1 87 87 VAL CG1 C 13 0.410 0.012 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 49 . 1 1 87 87 VAL CG2 C 13 0.696 0.066 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 50 . 1 1 88 88 ALA CB C 13 0.818 0.016 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 51 . 1 1 90 90 MET CE C 13 0.488 0.029 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 52 . 1 1 91 91 LEU CD1 C 13 0.397 0.018 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 53 . 1 1 91 91 LEU CD2 C 13 0.330 0.035 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 54 . 1 1 94 94 ALA CB C 13 0.777 0.027 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 55 . 1 1 95 95 ILE CD1 C 13 0.620 0.031 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 56 . 1 1 98 98 ALA CB C 13 0.737 0.016 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 57 . 1 1 106 106 LEU CD1 C 13 0.026 0.004 . . . . . . . . . . . . . . . . . . . . . . . 26959 1 58 . 1 1 106 106 LEU CD2 C 13 0.007 0.002 . . . . . . . . . . . . . . . . . . . . . . . 26959 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 26959 _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 4 '2D 1H-13C order parameter' . . . 26959 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 0.042 0.0027 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 2 . 1 1 8 8 ILE CD1 C 13 0.217 0.0143 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 3 . 1 1 13 13 LEU CD1 C 13 0.518 0.0117 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 4 . 1 1 13 13 LEU CD2 C 13 0.413 0.0194 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 5 . 1 1 16 16 VAL CG1 C 13 0.384 0.0097 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 6 . 1 1 16 16 VAL CG2 C 13 0.394 0.0142 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 7 . 1 1 19 19 ILE CD1 C 13 0.456 0.0476 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 8 . 1 1 22 22 ALA CB C 13 0.771 0.0155 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 9 . 1 1 23 23 LEU CD1 C 13 0.507 0.0194 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 10 . 1 1 23 23 LEU CD2 C 13 0.595 0.0313 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 11 . 1 1 29 29 ILE CD1 C 13 0.501 0.0913 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 12 . 1 1 31 31 ILE CD1 C 13 0.709 0.0344 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 13 . 1 1 32 32 MET CE C 13 0.290 0.0091 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 14 . 1 1 34 34 LEU CD1 C 13 0.209 0.0128 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 15 . 1 1 34 34 LEU CD2 C 13 0.175 0.0075 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 16 . 1 1 35 35 LEU CD1 C 13 0.611 0.0224 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 17 . 1 1 35 35 LEU CD2 C 13 0.746 0.0151 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 18 . 1 1 37 37 VAL CG1 C 13 0.557 0.0077 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 19 . 1 1 37 37 VAL CG2 C 13 0.524 0.0074 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 20 . 1 1 40 40 ALA CB C 13 0.805 0.0150 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 21 . 1 1 42 42 VAL CG1 C 13 0.427 0.0078 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 22 . 1 1 42 42 VAL CG2 C 13 0.452 0.0105 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 23 . 1 1 45 45 ILE CD1 C 13 0.764 0.0744 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 24 . 1 1 49 49 LEU CD1 C 13 0.671 0.0183 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 25 . 1 1 49 49 LEU CD2 C 13 0.698 0.0117 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 26 . 1 1 51 51 LEU CD1 C 13 0.627 0.0142 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 27 . 1 1 51 51 LEU CD2 C 13 0.556 0.0080 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 28 . 1 1 56 56 VAL CG1 C 13 0.700 0.0203 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 29 . 1 1 56 56 VAL CG2 C 13 0.742 0.0147 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 30 . 1 1 60 60 LEU CD1 C 13 0.772 0.0221 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 31 . 1 1 60 60 LEU CD2 C 13 0.626 0.0167 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 32 . 1 1 62 62 LEU CD1 C 13 0.141 0.0044 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 33 . 1 1 62 62 LEU CD2 C 13 0.076 0.0039 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 34 . 1 1 63 63 LEU CD1 C 13 0.725 0.0223 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 35 . 1 1 63 63 LEU CD2 C 13 0.699 0.0162 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 36 . 1 1 66 66 VAL CG1 C 13 0.535 0.0350 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 37 . 1 1 66 66 VAL CG2 C 13 0.465 0.0138 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 38 . 1 1 68 68 LEU CD1 C 13 0.465 0.0366 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 39 . 1 1 68 68 LEU CD2 C 13 0.473 0.0191 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 40 . 1 1 69 69 VAL CG1 C 13 0.685 0.0169 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 41 . 1 1 69 69 VAL CG2 C 13 0.540 0.0176 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 42 . 1 1 71 71 ALA CB C 13 0.610 0.0128 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 43 . 1 1 78 78 MET CE C 13 0.116 0.0033 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 44 . 1 1 79 79 ILE CD1 C 13 0.267 0.0163 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 45 . 1 1 82 82 LEU CD1 C 13 0.551 0.0122 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 46 . 1 1 82 82 LEU CD2 C 13 0.467 0.0213 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 47 . 1 1 85 85 ILE CD1 C 13 0.226 0.0249 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 48 . 1 1 87 87 VAL CG1 C 13 0.419 0.0113 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 49 . 1 1 87 87 VAL CG2 C 13 0.566 0.0893 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 50 . 1 1 88 88 ALA CB C 13 0.906 0.0173 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 51 . 1 1 90 90 MET CE C 13 0.506 0.0268 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 52 . 1 1 91 91 LEU CD1 C 13 0.416 0.0194 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 53 . 1 1 91 91 LEU CD2 C 13 0.402 0.0325 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 54 . 1 1 94 94 ALA CB C 13 0.839 0.0282 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 55 . 1 1 95 95 ILE CD1 C 13 0.725 0.0320 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 56 . 1 1 98 98 ALA CB C 13 0.784 0.0155 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 57 . 1 1 106 106 LEU CD1 C 13 0.025 0.0034 . . . . . . . . . . . . . . . . . . . . . . . 26959 2 58 . 1 1 106 106 LEU CD2 C 13 0.009 0.0022 . . . . . . . . . . . . . . . . . . . . . . . 26959 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 26959 _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 4 '2D 1H-13C order parameter' . . . 26959 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 0.035 0.0037 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 2 . 1 1 8 8 ILE CD1 C 13 0.218 0.0197 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 3 . 1 1 13 13 LEU CD1 C 13 0.473 0.0130 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 4 . 1 1 13 13 LEU CD2 C 13 0.393 0.0167 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 5 . 1 1 16 16 VAL CG1 C 13 0.424 0.0113 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 6 . 1 1 16 16 VAL CG2 C 13 0.402 0.0173 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 7 . 1 1 19 19 ILE CD1 C 13 0.484 0.0512 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 8 . 1 1 22 22 ALA CB C 13 0.733 0.0164 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 9 . 1 1 23 23 LEU CD1 C 13 0.455 0.0236 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 10 . 1 1 23 23 LEU CD2 C 13 0.624 0.0366 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 11 . 1 1 29 29 ILE CD1 C 13 0.537 0.1114 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 12 . 1 1 31 31 ILE CD1 C 13 0.826 0.0518 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 13 . 1 1 32 32 MET CE C 13 0.246 0.0077 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 14 . 1 1 34 34 LEU CD1 C 13 0.247 0.0188 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 15 . 1 1 34 34 LEU CD2 C 13 0.183 0.0100 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 16 . 1 1 35 35 LEU CD1 C 13 0.657 0.0249 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 17 . 1 1 35 35 LEU CD2 C 13 0.745 0.0190 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 18 . 1 1 37 37 VAL CG1 C 13 0.494 0.0091 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 19 . 1 1 37 37 VAL CG2 C 13 0.488 0.0107 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 20 . 1 1 40 40 ALA CB C 13 0.791 0.0139 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 21 . 1 1 42 42 VAL CG1 C 13 0.396 0.0099 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 22 . 1 1 42 42 VAL CG2 C 13 0.435 0.0121 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 23 . 1 1 45 45 ILE CD1 C 13 0.751 0.0586 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 24 . 1 1 49 49 LEU CD1 C 13 0.726 0.0200 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 25 . 1 1 49 49 LEU CD2 C 13 0.681 0.0180 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 26 . 1 1 51 51 LEU CD1 C 13 0.564 0.0154 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 27 . 1 1 51 51 LEU CD2 C 13 0.533 0.0099 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 28 . 1 1 56 56 VAL CG1 C 13 0.644 0.0194 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 29 . 1 1 56 56 VAL CG2 C 13 0.708 0.0209 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 30 . 1 1 60 60 LEU CD1 C 13 0.776 0.0245 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 31 . 1 1 60 60 LEU CD2 C 13 0.655 0.0207 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 32 . 1 1 62 62 LEU CD1 C 13 0.126 0.0053 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 33 . 1 1 62 62 LEU CD2 C 13 0.082 0.0061 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 34 . 1 1 63 63 LEU CD1 C 13 0.732 0.0214 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 35 . 1 1 63 63 LEU CD2 C 13 0.658 0.0250 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 36 . 1 1 66 66 VAL CG1 C 13 0.478 0.0326 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 37 . 1 1 66 66 VAL CG2 C 13 0.430 0.0178 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 38 . 1 1 68 68 LEU CD1 C 13 0.501 0.0343 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 39 . 1 1 68 68 LEU CD2 C 13 0.520 0.0253 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 40 . 1 1 69 69 VAL CG1 C 13 0.630 0.0150 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 41 . 1 1 69 69 VAL CG2 C 13 0.614 0.0196 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 42 . 1 1 71 71 ALA CB C 13 0.570 0.0122 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 43 . 1 1 78 78 MET CE C 13 0.109 0.0035 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 44 . 1 1 79 79 ILE CD1 C 13 0.194 0.0142 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 45 . 1 1 82 82 LEU CD1 C 13 0.506 0.0146 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 46 . 1 1 82 82 LEU CD2 C 13 0.426 0.0178 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 47 . 1 1 85 85 ILE CD1 C 13 0.145 0.0174 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 48 . 1 1 87 87 VAL CG1 C 13 0.406 0.0128 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 49 . 1 1 87 87 VAL CG2 C 13 0.589 0.0601 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 50 . 1 1 88 88 ALA CB C 13 0.893 0.0193 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 51 . 1 1 90 90 MET CE C 13 0.468 0.0199 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 52 . 1 1 91 91 LEU CD1 C 13 0.398 0.0190 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 53 . 1 1 91 91 LEU CD2 C 13 0.456 0.0343 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 54 . 1 1 94 94 ALA CB C 13 0.778 0.0319 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 55 . 1 1 95 95 ILE CD1 C 13 0.706 0.0312 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 56 . 1 1 98 98 ALA CB C 13 0.783 0.0162 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 57 . 1 1 106 106 LEU CD1 C 13 0.010 0.0029 . . . . . . . . . . . . . . . . . . . . . . . 26959 3 58 . 1 1 106 106 LEU CD2 C 13 0.006 0.0035 . . . . . . . . . . . . . . . . . . . . . . . 26959 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 26959 _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' . . . 26959 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 0.031 0.005 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 2 . 1 1 8 8 ILE CD1 C 13 0.187 0.033 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 3 . 1 1 13 13 LEU CD1 C 13 0.452 0.017 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 4 . 1 1 13 13 LEU CD2 C 13 0.422 0.026 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 5 . 1 1 16 16 VAL CG1 C 13 0.426 0.020 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 6 . 1 1 16 16 VAL CG2 C 13 0.344 0.021 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 7 . 1 1 19 19 ILE CD1 C 13 0.556 0.067 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 8 . 1 1 22 22 ALA CB C 13 0.791 0.028 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 9 . 1 1 23 23 LEU CD1 C 13 0.491 0.026 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 10 . 1 1 23 23 LEU CD2 C 13 0.499 0.043 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 11 . 1 1 29 29 ILE CD1 C 13 0.471 0.081 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 12 . 1 1 31 31 ILE CD1 C 13 0.648 0.046 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 13 . 1 1 32 32 MET CE C 13 0.221 0.010 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 14 . 1 1 34 34 LEU CD1 C 13 0.214 0.017 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 15 . 1 1 34 34 LEU CD2 C 13 0.135 0.011 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 16 . 1 1 35 35 LEU CD1 C 13 0.655 0.032 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 17 . 1 1 35 35 LEU CD2 C 13 0.697 0.031 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 18 . 1 1 37 37 VAL CG1 C 13 0.470 0.013 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 19 . 1 1 37 37 VAL CG2 C 13 0.440 0.015 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 20 . 1 1 40 40 ALA CB C 13 0.752 0.020 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 21 . 1 1 42 42 VAL CG1 C 13 0.357 0.015 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 22 . 1 1 42 42 VAL CG2 C 13 0.399 0.016 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 23 . 1 1 45 45 ILE CD1 C 13 0.572 0.055 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 24 . 1 1 49 49 LEU CD1 C 13 0.629 0.024 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 25 . 1 1 49 49 LEU CD2 C 13 0.669 0.020 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 26 . 1 1 51 51 LEU CD1 C 13 0.536 0.019 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 27 . 1 1 51 51 LEU CD2 C 13 0.519 0.015 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 28 . 1 1 56 56 VAL CG1 C 13 0.638 0.026 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 29 . 1 1 56 56 VAL CG2 C 13 0.723 0.025 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 30 . 1 1 60 60 LEU CD1 C 13 0.764 0.028 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 31 . 1 1 60 60 LEU CD2 C 13 0.655 0.027 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 32 . 1 1 62 62 LEU CD1 C 13 0.117 0.010 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 33 . 1 1 62 62 LEU CD2 C 13 0.074 0.008 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 34 . 1 1 63 63 LEU CD1 C 13 0.692 0.030 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 35 . 1 1 63 63 LEU CD2 C 13 0.576 0.045 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 36 . 1 1 66 66 VAL CG1 C 13 0.582 0.044 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 37 . 1 1 66 66 VAL CG2 C 13 0.418 0.020 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 38 . 1 1 68 68 LEU CD1 C 13 0.609 0.054 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 39 . 1 1 68 68 LEU CD2 C 13 0.503 0.029 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 40 . 1 1 69 69 VAL CG1 C 13 0.687 0.022 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 41 . 1 1 69 69 VAL CG2 C 13 0.624 0.026 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 42 . 1 1 71 71 ALA CB C 13 0.552 0.017 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 43 . 1 1 78 78 MET CE C 13 0.100 0.006 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 44 . 1 1 79 79 ILE CD1 C 13 0.180 0.024 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 45 . 1 1 82 82 LEU CD1 C 13 0.483 0.021 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 46 . 1 1 82 82 LEU CD2 C 13 0.369 0.021 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 47 . 1 1 85 85 ILE CD1 C 13 0.213 0.030 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 48 . 1 1 87 87 VAL CG1 C 13 0.376 0.017 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 49 . 1 1 87 87 VAL CG2 C 13 0.538 0.042 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 50 . 1 1 88 88 ALA CB C 13 0.814 0.023 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 51 . 1 1 90 90 MET CE C 13 0.429 0.025 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 52 . 1 1 91 91 LEU CD1 C 13 0.416 0.024 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 53 . 1 1 91 91 LEU CD2 C 13 0.424 0.041 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 54 . 1 1 94 94 ALA CB C 13 0.879 0.035 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 55 . 1 1 95 95 ILE CD1 C 13 0.522 0.039 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 56 . 1 1 98 98 ALA CB C 13 0.769 0.021 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 57 . 1 1 106 106 LEU CD1 C 13 0.015 0.006 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 58 . 1 1 106 106 LEU CD2 C 13 0.003 0.056 . . . . . . . . . . . . . . . . . . . . . . . 26959 4 stop_ save_