data_25794 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25794 _Entry.Title ; Solution NMR Structure of DE NOVO DESIGNED PROTEIN, Rossmann2x2 Fold, Northeast Structural Genomics Consortium (NESG) Target OR446 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-01-25 _Entry.Accession_date 2016-01-25 _Entry.Last_release_date 2016-01-25 _Entry.Original_release_date 2016-01-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 Gaohua Liu . . . . 25794 2 Yu-Ru Lin . . . . 25794 3 Nobuyasu Koga . . . . 25794 4 Rie Koga . . . . 25794 5 Rong Xiao . . . . 25794 6 Haleema Janjua . . . . 25794 7 Kari Pederson . . . . 25794 8 Thomas Acton . B. . . 25794 9 Gregory Kornhaber . . . . 25794 10 John Everett . K. . . 25794 11 David Baker . . . . 25794 12 Gaetano Montelione . T. . . 25794 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 PSI:Biology 'Northeast Structural Genomics Consortium' . 25794 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG)' . 25794 PSI-Biology . 25794 'Protein NMR' . 25794 'Protein Structure Initiative' . 25794 'Structural Genomics' . 25794 'Target OR446' . 25794 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID RDCs 2 25794 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'residual dipolar couplings' 136 25794 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2016-01-25 . original BMRB . 25794 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25662 'assigned chemical shifts' 25794 PDB 2n3z 'the new entry has RDC/Talosn restraints for the loop region residues.' 25794 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 25794 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution NMR Structure of DE NOVO DESIGNED PROTEIN, Rossmann2x2 Fold, Northeast Structural Genomics Consortium (NESG) Target OR446 ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be published' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Gaohua Liu . . . . 25794 1 2 Yu-Ru Lin . . . . 25794 1 3 Nobuyasu Koga . . . . 25794 1 4 Rie Koga . . . . 25794 1 5 Rong Xiao . . . . 25794 1 6 Haleema Janjua . . . . 25794 1 7 Kari Pederson . . . . 25794 1 8 Thomas Acton . B. . . 25794 1 9 Gregory Kornhaber . . . . 25794 1 10 John Everett . K. . . 25794 1 11 David Baker . . . . 25794 1 12 Gaetano Montelione . T. . . 25794 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25794 _Assembly.ID 1 _Assembly.Name 'NESG Target OR446' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 OR446 1 $OR446 A . yes native no no . . . 25794 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_OR446 _Entity.Sf_category entity _Entity.Sf_framecode OR446 _Entity.Entry_ID 25794 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name OR446 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGRLVVVVTSEQLKEEVRKK FPQVEVRLVTTEEDAKQVIK EIQKKGVQKVVLVGVSEKLL QKIKQEANVQVYRVTSNDEL EQVVKDVKGSGLEHHHHHH ; _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 99 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11377.278 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 25794 1 2 . GLY . 25794 1 3 . ARG . 25794 1 4 . LEU . 25794 1 5 . VAL . 25794 1 6 . VAL . 25794 1 7 . VAL . 25794 1 8 . VAL . 25794 1 9 . THR . 25794 1 10 . SER . 25794 1 11 . GLU . 25794 1 12 . GLN . 25794 1 13 . LEU . 25794 1 14 . LYS . 25794 1 15 . GLU . 25794 1 16 . GLU . 25794 1 17 . VAL . 25794 1 18 . ARG . 25794 1 19 . LYS . 25794 1 20 . LYS . 25794 1 21 . PHE . 25794 1 22 . PRO . 25794 1 23 . GLN . 25794 1 24 . VAL . 25794 1 25 . GLU . 25794 1 26 . VAL . 25794 1 27 . ARG . 25794 1 28 . LEU . 25794 1 29 . VAL . 25794 1 30 . THR . 25794 1 31 . THR . 25794 1 32 . GLU . 25794 1 33 . GLU . 25794 1 34 . ASP . 25794 1 35 . ALA . 25794 1 36 . LYS . 25794 1 37 . GLN . 25794 1 38 . VAL . 25794 1 39 . ILE . 25794 1 40 . LYS . 25794 1 41 . GLU . 25794 1 42 . ILE . 25794 1 43 . GLN . 25794 1 44 . LYS . 25794 1 45 . LYS . 25794 1 46 . GLY . 25794 1 47 . VAL . 25794 1 48 . GLN . 25794 1 49 . LYS . 25794 1 50 . VAL . 25794 1 51 . VAL . 25794 1 52 . LEU . 25794 1 53 . VAL . 25794 1 54 . GLY . 25794 1 55 . VAL . 25794 1 56 . SER . 25794 1 57 . GLU . 25794 1 58 . LYS . 25794 1 59 . LEU . 25794 1 60 . LEU . 25794 1 61 . GLN . 25794 1 62 . LYS . 25794 1 63 . ILE . 25794 1 64 . LYS . 25794 1 65 . GLN . 25794 1 66 . GLU . 25794 1 67 . ALA . 25794 1 68 . ASN . 25794 1 69 . VAL . 25794 1 70 . GLN . 25794 1 71 . VAL . 25794 1 72 . TYR . 25794 1 73 . ARG . 25794 1 74 . VAL . 25794 1 75 . THR . 25794 1 76 . SER . 25794 1 77 . ASN . 25794 1 78 . ASP . 25794 1 79 . GLU . 25794 1 80 . LEU . 25794 1 81 . GLU . 25794 1 82 . GLN . 25794 1 83 . VAL . 25794 1 84 . VAL . 25794 1 85 . LYS . 25794 1 86 . ASP . 25794 1 87 . VAL . 25794 1 88 . LYS . 25794 1 89 . GLY . 25794 1 90 . SER . 25794 1 91 . GLY . 25794 1 92 . LEU . 25794 1 93 . GLU . 25794 1 94 . HIS . 25794 1 95 . HIS . 25794 1 96 . HIS . 25794 1 97 . HIS . 25794 1 98 . HIS . 25794 1 99 . HIS . 25794 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 25794 1 . GLY 2 2 25794 1 . ARG 3 3 25794 1 . LEU 4 4 25794 1 . VAL 5 5 25794 1 . VAL 6 6 25794 1 . VAL 7 7 25794 1 . VAL 8 8 25794 1 . THR 9 9 25794 1 . SER 10 10 25794 1 . GLU 11 11 25794 1 . GLN 12 12 25794 1 . LEU 13 13 25794 1 . LYS 14 14 25794 1 . GLU 15 15 25794 1 . GLU 16 16 25794 1 . VAL 17 17 25794 1 . ARG 18 18 25794 1 . LYS 19 19 25794 1 . LYS 20 20 25794 1 . PHE 21 21 25794 1 . PRO 22 22 25794 1 . GLN 23 23 25794 1 . VAL 24 24 25794 1 . GLU 25 25 25794 1 . VAL 26 26 25794 1 . ARG 27 27 25794 1 . LEU 28 28 25794 1 . VAL 29 29 25794 1 . THR 30 30 25794 1 . THR 31 31 25794 1 . GLU 32 32 25794 1 . GLU 33 33 25794 1 . ASP 34 34 25794 1 . ALA 35 35 25794 1 . LYS 36 36 25794 1 . GLN 37 37 25794 1 . VAL 38 38 25794 1 . ILE 39 39 25794 1 . LYS 40 40 25794 1 . GLU 41 41 25794 1 . ILE 42 42 25794 1 . GLN 43 43 25794 1 . LYS 44 44 25794 1 . LYS 45 45 25794 1 . GLY 46 46 25794 1 . VAL 47 47 25794 1 . GLN 48 48 25794 1 . LYS 49 49 25794 1 . VAL 50 50 25794 1 . VAL 51 51 25794 1 . LEU 52 52 25794 1 . VAL 53 53 25794 1 . GLY 54 54 25794 1 . VAL 55 55 25794 1 . SER 56 56 25794 1 . GLU 57 57 25794 1 . LYS 58 58 25794 1 . LEU 59 59 25794 1 . LEU 60 60 25794 1 . GLN 61 61 25794 1 . LYS 62 62 25794 1 . ILE 63 63 25794 1 . LYS 64 64 25794 1 . GLN 65 65 25794 1 . GLU 66 66 25794 1 . ALA 67 67 25794 1 . ASN 68 68 25794 1 . VAL 69 69 25794 1 . GLN 70 70 25794 1 . VAL 71 71 25794 1 . TYR 72 72 25794 1 . ARG 73 73 25794 1 . VAL 74 74 25794 1 . THR 75 75 25794 1 . SER 76 76 25794 1 . ASN 77 77 25794 1 . ASP 78 78 25794 1 . GLU 79 79 25794 1 . LEU 80 80 25794 1 . GLU 81 81 25794 1 . GLN 82 82 25794 1 . VAL 83 83 25794 1 . VAL 84 84 25794 1 . LYS 85 85 25794 1 . ASP 86 86 25794 1 . VAL 87 87 25794 1 . LYS 88 88 25794 1 . GLY 89 89 25794 1 . SER 90 90 25794 1 . GLY 91 91 25794 1 . LEU 92 92 25794 1 . GLU 93 93 25794 1 . HIS 94 94 25794 1 . HIS 95 95 25794 1 . HIS 96 96 25794 1 . HIS 97 97 25794 1 . HIS 98 98 25794 1 . HIS 99 99 25794 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 25794 _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 $OR446 . . organism . Other . . . . . . . . . . . . . . . . . . . . 25794 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 25794 _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 $OR446 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3)pMgK . . . . . pET21_NESG . . . 25794 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 25794 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.34 mM OR446.003, 90% H2O/10% D2O' _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 OR446.003 '[U-100% 13C; U-100% 15N]' . . 1 $OR446 . . 1.34 . . mM . . . . 25794 1 2 NaCl 'natural abundance' . . . . . . 137 . . mM . . . . 25794 1 3 KCl 'natural abundance' . . . . . . 2.7 . . mM . . . . 25794 1 4 Na2HPO4 'natural abundance' . . . . . . 10 . . mM . . . . 25794 1 5 KH2PO4 'natural abundance' . . . . . . 1.8 . . mM . . . . 25794 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25794 _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 6.5 . pH 25794 1 pressure 1 . atm 25794 1 temperature 298 . K 25794 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25794 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 25794 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'refinemen,structure solution,geometry optimization' 25794 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25794 _Software.ID 2 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25794 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'refinement,geometry optimization,structure solution' 25794 2 stop_ save_ save_AutoStructure _Software.Sf_category software _Software.Sf_framecode AutoStructure _Software.Entry_ID 25794 _Software.ID 3 _Software.Name AutoStructure _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Huang, Tejero, Powers and Montelione' . . 25794 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis,refinement' 25794 3 stop_ save_ save_AutoAssign _Software.Sf_category software _Software.Sf_framecode AutoAssign _Software.Entry_ID 25794 _Software.ID 4 _Software.Name AutoAssign _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Zimmerman, Moseley, Kulikowski and Montelione' . . 25794 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis,chemical shift assignment' 25794 4 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25794 _Software.ID 5 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25794 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25794 5 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 25794 _Software.ID 6 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 25794 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis,peak picking,chemical shift assignment' 25794 6 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25794 _Software.ID 7 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25794 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25794 7 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 25794 _Software.ID 8 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 25794 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25794 8 stop_ save_ save_PINE _Software.Sf_category software _Software.Sf_framecode PINE _Software.Entry_ID 25794 _Software.ID 9 _Software.Name PINE _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bahrami, Markley, Assadi, and Eghbalnia' . . 25794 9 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25794 9 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25794 _Software.ID 10 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25794 10 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25794 10 stop_ save_ save_TALOS+ _Software.Sf_category software _Software.Sf_framecode TALOS+ _Software.Entry_ID 25794 _Software.ID 11 _Software.Name TALOS+ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen, Cornilescu, Delaglio and Bax' . . 25794 11 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 25794 11 stop_ save_ save_PALES _Software.Sf_category software _Software.Sf_framecode PALES _Software.Entry_ID 25794 _Software.ID 12 _Software.Name PALES _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'PALES (Zweckstetter, Bax)' . . 25794 12 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 25794 12 stop_ save_ save_REDCAT _Software.Sf_category software _Software.Sf_framecode REDCAT _Software.Entry_ID 25794 _Software.ID 13 _Software.Name REDCAT _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Valafar, Prestegard' . . 25794 13 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 25794 13 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 25794 _Software.ID 14 _Software.Name PSVS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya, Montelione' . . 25794 14 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure validation' 25794 14 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25794 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25794 _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 25794 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . 1 $citations 25794 1 2 spectrometer_2 Varian INOVA . 600 . 1 $citations 25794 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 25794 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25794 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25794 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25794 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25794 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25794 1 6 '3D 1H-13C arom NOESY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25794 1 7 '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25794 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 25794 _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 . . . . . 25794 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25794 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25794 1 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_RDC_list_1 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDC_list_1 _RDC_list.Entry_ID 25794 _RDC_list.ID 1 _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $sample_conditions_1 _RDC_list.Spectrometer_frequency_1H 600 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details . _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 1 '2D 1H-15N HSQC' . . . 25794 1 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 1DHN . 1 1 4 4 LEU H H 1 . . 1 1 4 4 LEU N N 15 . -4.083 . . 0.984 . . . . . . . . . . . 25794 1 2 1DHN . 1 1 5 5 VAL H H 1 . . 1 1 5 5 VAL N N 15 . -12.289 . . 1.410 . . . . . . . . . . . 25794 1 3 1DHN . 1 1 7 7 VAL H H 1 . . 1 1 7 7 VAL N N 15 . -5.344 . . 1.059 . . . . . . . . . . . 25794 1 4 1DHN . 1 1 8 8 VAL H H 1 . . 1 1 8 8 VAL N N 15 . -3.221 . . 0.918 . . . . . . . . . . . 25794 1 5 1DHN . 1 1 9 9 THR H H 1 . . 1 1 9 9 THR N N 15 . 4.868 . . 0.804 . . . . . . . . . . . 25794 1 6 1DHN . 1 1 10 10 SER H H 1 . . 1 1 10 10 SER N N 15 . 10.313 . . 0.585 . . . . . . . . . . . 25794 1 7 1DHN . 1 1 11 11 GLU H H 1 . . 1 1 11 11 GLU N N 15 . 10.717 . . 1.539 . . . . . . . . . . . 25794 1 8 1DHN . 1 1 13 13 LEU H H 1 . . 1 1 13 13 LEU N N 15 . 11.937 . . 0.774 . . . . . . . . . . . 25794 1 9 1DHN . 1 1 15 15 GLU H H 1 . . 1 1 15 15 GLU N N 15 . 5.532 . . 0.867 . . . . . . . . . . . 25794 1 10 1DHN . 1 1 16 16 GLU H H 1 . . 1 1 16 16 GLU N N 15 . 5.964 . . 0.843 . . . . . . . . . . . 25794 1 11 1DHN . 1 1 17 17 VAL H H 1 . . 1 1 17 17 VAL N N 15 . 8.941 . . 0.966 . . . . . . . . . . . 25794 1 12 1DHN . 1 1 18 18 ARG H H 1 . . 1 1 18 18 ARG N N 15 . 11.143 . . 0.663 . . . . . . . . . . . 25794 1 13 1DHN . 1 1 21 21 PHE H H 1 . . 1 1 21 21 PHE N N 15 . 14.136 . . 0.702 . . . . . . . . . . . 25794 1 14 1DHN . 1 1 23 23 GLN H H 1 . . 1 1 23 23 GLN N N 15 . 4.253 . . 0.732 . . . . . . . . . . . 25794 1 15 1DHN . 1 1 25 25 GLU H H 1 . . 1 1 25 25 GLU N N 15 . -5.397 . . 1.131 . . . . . . . . . . . 25794 1 16 1DHN . 1 1 26 26 VAL H H 1 . . 1 1 26 26 VAL N N 15 . -12.932 . . 1.218 . . . . . . . . . . . 25794 1 17 1DHN . 1 1 27 27 ARG H H 1 . . 1 1 27 27 ARG N N 15 . -6.440 . . 1.074 . . . . . . . . . . . 25794 1 18 1DHN . 1 1 28 28 LEU H H 1 . . 1 1 28 28 LEU N N 15 . -9.947 . . 0.705 . . . . . . . . . . . 25794 1 19 1DHN . 1 1 29 29 VAL H H 1 . . 1 1 29 29 VAL N N 15 . 6.033 . . 0.870 . . . . . . . . . . . 25794 1 20 1DHN . 1 1 30 30 THR H H 1 . . 1 1 30 30 THR N N 15 . -6.249 . . 0.618 . . . . . . . . . . . 25794 1 21 1DHN . 1 1 31 31 THR H H 1 . . 1 1 31 31 THR N N 15 . -5.456 . . 0.948 . . . . . . . . . . . 25794 1 22 1DHN . 1 1 35 35 ALA H H 1 . . 1 1 35 35 ALA N N 15 . 1.613 . . 0.969 . . . . . . . . . . . 25794 1 23 1DHN . 1 1 36 36 LYS H H 1 . . 1 1 36 36 LYS N N 15 . 5.075 . . 0.762 . . . . . . . . . . . 25794 1 24 1DHN . 1 1 37 37 GLN H H 1 . . 1 1 37 37 GLN N N 15 . -1.739 . . 0.549 . . . . . . . . . . . 25794 1 25 1DHN . 1 1 40 40 LYS H H 1 . . 1 1 40 40 LYS N N 15 . 3.075 . . 0.762 . . . . . . . . . . . 25794 1 26 1DHN . 1 1 45 45 LYS H H 1 . . 1 1 45 45 LYS N N 15 . -4.825 . . 0.750 . . . . . . . . . . . 25794 1 27 1DHN . 1 1 46 46 GLY H H 1 . . 1 1 46 46 GLY N N 15 . 12.953 . . 0.867 . . . . . . . . . . . 25794 1 28 1DHN . 1 1 47 47 VAL H H 1 . . 1 1 47 47 VAL N N 15 . 14.394 . . 0.663 . . . . . . . . . . . 25794 1 29 1DHN . 1 1 48 48 GLN H H 1 . . 1 1 48 48 GLN N N 15 . 1.056 . . 0.693 . . . . . . . . . . . 25794 1 30 1DHN . 1 1 49 49 LYS H H 1 . . 1 1 49 49 LYS N N 15 . -11.799 . . 0.792 . . . . . . . . . . . 25794 1 31 1DHN . 1 1 50 50 VAL H H 1 . . 1 1 50 50 VAL N N 15 . -12.307 . . 0.471 . . . . . . . . . . . 25794 1 32 1DHN . 1 1 52 52 LEU H H 1 . . 1 1 52 52 LEU N N 15 . -4.280 . . 1.134 . . . . . . . . . . . 25794 1 33 1DHN . 1 1 54 54 GLY H H 1 . . 1 1 54 54 GLY N N 15 . 6.045 . . 0.753 . . . . . . . . . . . 25794 1 34 1DHN . 1 1 56 56 SER H H 1 . . 1 1 56 56 SER N N 15 . -0.678 . . 0.936 . . . . . . . . . . . 25794 1 35 1DHN . 1 1 57 57 GLU H H 1 . . 1 1 57 57 GLU N N 15 . -6.261 . . 0.780 . . . . . . . . . . . 25794 1 36 1DHN . 1 1 58 58 LYS H H 1 . . 1 1 58 58 LYS N N 15 . -6.516 . . 0.966 . . . . . . . . . . . 25794 1 37 1DHN . 1 1 59 59 LEU H H 1 . . 1 1 59 59 LEU N N 15 . -1.156 . . 0.837 . . . . . . . . . . . 25794 1 38 1DHN . 1 1 61 61 GLN H H 1 . . 1 1 61 61 GLN N N 15 . -4.414 . . 0.906 . . . . . . . . . . . 25794 1 39 1DHN . 1 1 62 62 LYS H H 1 . . 1 1 62 62 LYS N N 15 . -4.610 . . 0.774 . . . . . . . . . . . 25794 1 40 1DHN . 1 1 63 63 ILE H H 1 . . 1 1 63 63 ILE N N 15 . -4.059 . . 1.065 . . . . . . . . . . . 25794 1 41 1DHN . 1 1 65 65 GLN H H 1 . . 1 1 65 65 GLN N N 15 . -3.394 . . 0.882 . . . . . . . . . . . 25794 1 42 1DHN . 1 1 66 66 GLU H H 1 . . 1 1 66 66 GLU N N 15 . -2.933 . . 0.864 . . . . . . . . . . . 25794 1 43 1DHN . 1 1 67 67 ALA H H 1 . . 1 1 67 67 ALA N N 15 . -4.649 . . 0.693 . . . . . . . . . . . 25794 1 44 1DHN . 1 1 69 69 VAL H H 1 . . 1 1 69 69 VAL N N 15 . -0.444 . . 1.080 . . . . . . . . . . . 25794 1 45 1DHN . 1 1 70 70 GLN H H 1 . . 1 1 70 70 GLN N N 15 . -8.588 . . 0.690 . . . . . . . . . . . 25794 1 46 1DHN . 1 1 73 73 ARG H H 1 . . 1 1 73 73 ARG N N 15 . -4.395 . . 0.876 . . . . . . . . . . . 25794 1 47 1DHN . 1 1 75 75 THR H H 1 . . 1 1 75 75 THR N N 15 . 9.193 . . 0.618 . . . . . . . . . . . 25794 1 48 1DHN . 1 1 76 76 SER H H 1 . . 1 1 76 76 SER N N 15 . -3.992 . . 1.233 . . . . . . . . . . . 25794 1 49 1DHN . 1 1 79 79 GLU H H 1 . . 1 1 79 79 GLU N N 15 . 1.849 . . 0.984 . . . . . . . . . . . 25794 1 50 1DHN . 1 1 80 80 LEU H H 1 . . 1 1 80 80 LEU N N 15 . -5.794 . . 0.828 . . . . . . . . . . . 25794 1 51 1DHN . 1 1 81 81 GLU H H 1 . . 1 1 81 81 GLU N N 15 . -6.308 . . 1.023 . . . . . . . . . . . 25794 1 52 1DHN . 1 1 82 82 GLN H H 1 . . 1 1 82 82 GLN N N 15 . -3.109 . . 0.711 . . . . . . . . . . . 25794 1 53 1DHN . 1 1 83 83 VAL H H 1 . . 1 1 83 83 VAL N N 15 . -1.915 . . 0.783 . . . . . . . . . . . 25794 1 54 1DHN . 1 1 85 85 LYS H H 1 . . 1 1 85 85 LYS N N 15 . -7.502 . . 0.597 . . . . . . . . . . . 25794 1 55 1DHN . 1 1 87 87 VAL H H 1 . . 1 1 87 87 VAL N N 15 . -1.658 . . 0.762 . . . . . . . . . . . 25794 1 56 1DHN . 1 1 88 88 LYS H H 1 . . 1 1 88 88 LYS N N 15 . -2.778 . . 1.302 . . . . . . . . . . . 25794 1 57 1DHN . 1 1 89 89 GLY H H 1 . . 1 1 89 89 GLY N N 15 . -1.829 . . 1.251 . . . . . . . . . . . 25794 1 58 1DHN . 1 1 91 91 GLY H H 1 . . 1 1 91 91 GLY N N 15 . -3.170 . . 2.520 . . . . . . . . . . . 25794 1 59 1DHN . 1 1 92 92 LEU H H 1 . . 1 1 92 92 LEU N N 15 . -0.532 . . 0.903 . . . . . . . . . . . 25794 1 60 1DHN . 1 1 94 94 HIS H H 1 . . 1 1 94 94 HIS N N 15 . -1.577 . . 0.492 . . . . . . . . . . . 25794 1 stop_ save_ save_RDC_list_2 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDC_list_2 _RDC_list.Entry_ID 25794 _RDC_list.ID 2 _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $sample_conditions_1 _RDC_list.Spectrometer_frequency_1H 600 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details . _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 1 '2D 1H-15N HSQC' . . . 25794 2 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 1DHN . 1 1 4 4 LEU H H 1 . . 1 1 4 4 LEU N N 15 . -1.700 . . 0.864 . . . . . . . . . . . 25794 2 2 1DHN . 1 1 5 5 VAL H H 1 . . 1 1 5 5 VAL N N 15 . 3.633 . . 0.876 . . . . . . . . . . . 25794 2 3 1DHN . 1 1 6 6 VAL H H 1 . . 1 1 6 6 VAL N N 15 . 3.592 . . 0.444 . . . . . . . . . . . 25794 2 4 1DHN . 1 1 7 7 VAL H H 1 . . 1 1 7 7 VAL N N 15 . 4.665 . . 0.807 . . . . . . . . . . . 25794 2 5 1DHN . 1 1 8 8 VAL H H 1 . . 1 1 8 8 VAL N N 15 . 3.336 . . 0.813 . . . . . . . . . . . 25794 2 6 1DHN . 1 1 9 9 THR H H 1 . . 1 1 9 9 THR N N 15 . 1.448 . . 1.008 . . . . . . . . . . . 25794 2 7 1DHN . 1 1 10 10 SER H H 1 . . 1 1 10 10 SER N N 15 . -2.468 . . 0.855 . . . . . . . . . . . 25794 2 8 1DHN . 1 1 11 11 GLU H H 1 . . 1 1 11 11 GLU N N 15 . -3.044 . . 1.131 . . . . . . . . . . . 25794 2 9 1DHN . 1 1 13 13 LEU H H 1 . . 1 1 13 13 LEU N N 15 . -5.025 . . 1.485 . . . . . . . . . . . 25794 2 10 1DHN . 1 1 14 14 LYS H H 1 . . 1 1 14 14 LYS N N 15 . -3.037 . . 0.792 . . . . . . . . . . . 25794 2 11 1DHN . 1 1 15 15 GLU H H 1 . . 1 1 15 15 GLU N N 15 . -2.910 . . 1.092 . . . . . . . . . . . 25794 2 12 1DHN . 1 1 16 16 GLU H H 1 . . 1 1 16 16 GLU N N 15 . -4.457 . . 1.260 . . . . . . . . . . . 25794 2 13 1DHN . 1 1 17 17 VAL H H 1 . . 1 1 17 17 VAL N N 15 . -5.289 . . 1.110 . . . . . . . . . . . 25794 2 14 1DHN . 1 1 18 18 ARG H H 1 . . 1 1 18 18 ARG N N 15 . -2.982 . . 0.771 . . . . . . . . . . . 25794 2 15 1DHN . 1 1 21 21 PHE H H 1 . . 1 1 21 21 PHE N N 15 . -3.149 . . 1.128 . . . . . . . . . . . 25794 2 16 1DHN . 1 1 23 23 GLN H H 1 . . 1 1 23 23 GLN N N 15 . 1.683 . . 0.807 . . . . . . . . . . . 25794 2 17 1DHN . 1 1 25 25 GLU H H 1 . . 1 1 25 25 GLU N N 15 . 3.820 . . 0.768 . . . . . . . . . . . 25794 2 18 1DHN . 1 1 26 26 VAL H H 1 . . 1 1 26 26 VAL N N 15 . 3.026 . . 0.882 . . . . . . . . . . . 25794 2 19 1DHN . 1 1 27 27 ARG H H 1 . . 1 1 27 27 ARG N N 15 . 3.950 . . 0.906 . . . . . . . . . . . 25794 2 20 1DHN . 1 1 28 28 LEU H H 1 . . 1 1 28 28 LEU N N 15 . 3.296 . . 0.600 . . . . . . . . . . . 25794 2 21 1DHN . 1 1 29 29 VAL H H 1 . . 1 1 29 29 VAL N N 15 . 0.853 . . 0.987 . . . . . . . . . . . 25794 2 22 1DHN . 1 1 30 30 THR H H 1 . . 1 1 30 30 THR N N 15 . 2.103 . . 0.525 . . . . . . . . . . . 25794 2 23 1DHN . 1 1 32 32 GLU H H 1 . . 1 1 32 32 GLU N N 15 . -1.798 . . 0.996 . . . . . . . . . . . 25794 2 24 1DHN . 1 1 34 34 ASP H H 1 . . 1 1 34 34 ASP N N 15 . 0.969 . . 0.765 . . . . . . . . . . . 25794 2 25 1DHN . 1 1 35 35 ALA H H 1 . . 1 1 35 35 ALA N N 15 . -1.261 . . 0.879 . . . . . . . . . . . 25794 2 26 1DHN . 1 1 36 36 LYS H H 1 . . 1 1 36 36 LYS N N 15 . -2.681 . . 1.050 . . . . . . . . . . . 25794 2 27 1DHN . 1 1 37 37 GLN H H 1 . . 1 1 37 37 GLN N N 15 . -0.322 . . 0.957 . . . . . . . . . . . 25794 2 28 1DHN . 1 1 38 38 VAL H H 1 . . 1 1 38 38 VAL N N 15 . 0.985 . . 0.957 . . . . . . . . . . . 25794 2 29 1DHN . 1 1 41 41 GLU H H 1 . . 1 1 41 41 GLU N N 15 . 0.811 . . 0.792 . . . . . . . . . . . 25794 2 30 1DHN . 1 1 42 42 ILE H H 1 . . 1 1 42 42 ILE N N 15 . 0.191 . . 0.687 . . . . . . . . . . . 25794 2 31 1DHN . 1 1 44 44 LYS H H 1 . . 1 1 44 44 LYS N N 15 . -1.625 . . 0.867 . . . . . . . . . . . 25794 2 32 1DHN . 1 1 45 45 LYS H H 1 . . 1 1 45 45 LYS N N 15 . 0.649 . . 0.783 . . . . . . . . . . . 25794 2 33 1DHN . 1 1 46 46 GLY H H 1 . . 1 1 46 46 GLY N N 15 . -0.667 . . 0.768 . . . . . . . . . . . 25794 2 34 1DHN . 1 1 47 47 VAL H H 1 . . 1 1 47 47 VAL N N 15 . -5.607 . . 1.155 . . . . . . . . . . . 25794 2 35 1DHN . 1 1 48 48 GLN H H 1 . . 1 1 48 48 GLN N N 15 . -2.290 . . 0.768 . . . . . . . . . . . 25794 2 36 1DHN . 1 1 49 49 LYS H H 1 . . 1 1 49 49 LYS N N 15 . -3.662 . . 1.233 . . . . . . . . . . . 25794 2 37 1DHN . 1 1 50 50 VAL H H 1 . . 1 1 50 50 VAL N N 15 . 1.130 . . 0.723 . . . . . . . . . . . 25794 2 38 1DHN . 1 1 51 51 VAL H H 1 . . 1 1 51 51 VAL N N 15 . 3.748 . . 0.468 . . . . . . . . . . . 25794 2 39 1DHN . 1 1 52 52 LEU H H 1 . . 1 1 52 52 LEU N N 15 . 3.725 . . 0.417 . . . . . . . . . . . 25794 2 40 1DHN . 1 1 53 53 VAL H H 1 . . 1 1 53 53 VAL N N 15 . 4.379 . . 0.921 . . . . . . . . . . . 25794 2 41 1DHN . 1 1 54 54 GLY H H 1 . . 1 1 54 54 GLY N N 15 . 3.442 . . 0.705 . . . . . . . . . . . 25794 2 42 1DHN . 1 1 55 55 VAL H H 1 . . 1 1 55 55 VAL N N 15 . 3.484 . . 0.717 . . . . . . . . . . . 25794 2 43 1DHN . 1 1 56 56 SER H H 1 . . 1 1 56 56 SER N N 15 . 3.373 . . 0.732 . . . . . . . . . . . 25794 2 44 1DHN . 1 1 57 57 GLU H H 1 . . 1 1 57 57 GLU N N 15 . 0.312 . . 0.906 . . . . . . . . . . . 25794 2 45 1DHN . 1 1 58 58 LYS H H 1 . . 1 1 58 58 LYS N N 15 . 1.647 . . 0.918 . . . . . . . . . . . 25794 2 46 1DHN . 1 1 59 59 LEU H H 1 . . 1 1 59 59 LEU N N 15 . 1.239 . . 0.849 . . . . . . . . . . . 25794 2 47 1DHN . 1 1 60 60 LEU H H 1 . . 1 1 60 60 LEU N N 15 . 0.607 . . 0.786 . . . . . . . . . . . 25794 2 48 1DHN . 1 1 61 61 GLN H H 1 . . 1 1 61 61 GLN N N 15 . 0.262 . . 0.837 . . . . . . . . . . . 25794 2 49 1DHN . 1 1 62 62 LYS H H 1 . . 1 1 62 62 LYS N N 15 . 2.025 . . 0.690 . . . . . . . . . . . 25794 2 50 1DHN . 1 1 63 63 ILE H H 1 . . 1 1 63 63 ILE N N 15 . 1.166 . . 0.828 . . . . . . . . . . . 25794 2 51 1DHN . 1 1 64 64 LYS H H 1 . . 1 1 64 64 LYS N N 15 . 0.552 . . 0.705 . . . . . . . . . . . 25794 2 52 1DHN . 1 1 65 65 GLN H H 1 . . 1 1 65 65 GLN N N 15 . 1.977 . . 0.798 . . . . . . . . . . . 25794 2 53 1DHN . 1 1 66 66 GLU H H 1 . . 1 1 66 66 GLU N N 15 . 1.608 . . 0.987 . . . . . . . . . . . 25794 2 54 1DHN . 1 1 67 67 ALA H H 1 . . 1 1 67 67 ALA N N 15 . 0.962 . . 0.606 . . . . . . . . . . . 25794 2 55 1DHN . 1 1 68 68 ASN H H 1 . . 1 1 68 68 ASN N N 15 . -0.065 . . 1.002 . . . . . . . . . . . 25794 2 56 1DHN . 1 1 69 69 VAL H H 1 . . 1 1 69 69 VAL N N 15 . -2.326 . . 1.122 . . . . . . . . . . . 25794 2 57 1DHN . 1 1 70 70 GLN H H 1 . . 1 1 70 70 GLN N N 15 . -2.355 . . 0.816 . . . . . . . . . . . 25794 2 58 1DHN . 1 1 72 72 TYR H H 1 . . 1 1 72 72 TYR N N 15 . 4.050 . . 0.681 . . . . . . . . . . . 25794 2 59 1DHN . 1 1 73 73 ARG H H 1 . . 1 1 73 73 ARG N N 15 . 5.376 . . 0.744 . . . . . . . . . . . 25794 2 60 1DHN . 1 1 75 75 THR H H 1 . . 1 1 75 75 THR N N 15 . 1.085 . . 0.831 . . . . . . . . . . . 25794 2 61 1DHN . 1 1 76 76 SER H H 1 . . 1 1 76 76 SER N N 15 . 1.576 . . 1.128 . . . . . . . . . . . 25794 2 62 1DHN . 1 1 78 78 ASP H H 1 . . 1 1 78 78 ASP N N 15 . -0.197 . . 1.533 . . . . . . . . . . . 25794 2 63 1DHN . 1 1 79 79 GLU H H 1 . . 1 1 79 79 GLU N N 15 . -0.863 . . 0.990 . . . . . . . . . . . 25794 2 64 1DHN . 1 1 80 80 LEU H H 1 . . 1 1 80 80 LEU N N 15 . 0.831 . . 0.759 . . . . . . . . . . . 25794 2 65 1DHN . 1 1 81 81 GLU H H 1 . . 1 1 81 81 GLU N N 15 . 0.884 . . 0.741 . . . . . . . . . . . 25794 2 66 1DHN . 1 1 82 82 GLN H H 1 . . 1 1 82 82 GLN N N 15 . -1.424 . . 0.693 . . . . . . . . . . . 25794 2 67 1DHN . 1 1 83 83 VAL H H 1 . . 1 1 83 83 VAL N N 15 . 0.888 . . 0.741 . . . . . . . . . . . 25794 2 68 1DHN . 1 1 84 84 VAL H H 1 . . 1 1 84 84 VAL N N 15 . 1.323 . . 1.008 . . . . . . . . . . . 25794 2 69 1DHN . 1 1 85 85 LYS H H 1 . . 1 1 85 85 LYS N N 15 . 0.484 . . 0.585 . . . . . . . . . . . 25794 2 70 1DHN . 1 1 86 86 ASP H H 1 . . 1 1 86 86 ASP N N 15 . -2.021 . . 0.792 . . . . . . . . . . . 25794 2 71 1DHN . 1 1 87 87 VAL H H 1 . . 1 1 87 87 VAL N N 15 . 1.187 . . 0.837 . . . . . . . . . . . 25794 2 72 1DHN . 1 1 88 88 LYS H H 1 . . 1 1 88 88 LYS N N 15 . 0.724 . . 1.134 . . . . . . . . . . . 25794 2 73 1DHN . 1 1 89 89 GLY H H 1 . . 1 1 89 89 GLY N N 15 . -0.386 . . 1.047 . . . . . . . . . . . 25794 2 74 1DHN . 1 1 91 91 GLY H H 1 . . 1 1 91 91 GLY N N 15 . -0.826 . . 2.760 . . . . . . . . . . . 25794 2 75 1DHN . 1 1 92 92 LEU H H 1 . . 1 1 92 92 LEU N N 15 . 0.129 . . 0.804 . . . . . . . . . . . 25794 2 76 1DHN . 1 1 94 94 HIS H H 1 . . 1 1 94 94 HIS N N 15 . 0.221 . . 0.549 . . . . . . . . . . . 25794 2 stop_ save_