data_20029 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20029 _Entry.Title ; 13C and 1H atom assignments and structure for Apelin 17 (Human form) at 35C ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2008-07-02 _Entry.Accession_date 2008-07-02 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.111 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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.Entry_ID 1 David Langelaan . N. . 20029 2 E. Bebbington . Meghan . 20029 3 Tyler Reddy . . . 20029 4 Jan Rainey . K. . 20029 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 20029 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Conformational Sampling' . 20029 Peptide . 20029 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20029 coupling_constants 1 20029 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 131 20029 '13C chemical shifts' 70 20029 'coupling constants' 11 20029 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 2 . . 2010-06-17 2008-07-02 update BMRB 'Complete natural source information' 20029 1 . . 2009-02-04 2008-07-02 original author 'original release' 20029 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 20030 'Apelin 17 (at 5 C, major conformer)' 20029 BMRB 20031 'Apelin 17 (at 5 C, major conformer)' 20029 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20029 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19123778 _Citation.Full_citation . _Citation.Title 'Structural insight into G-protein coupled receptor binding by apelin' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 48 _Citation.Journal_issue 3 _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 537 _Citation.Page_last 548 _Citation.Year 2009 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 David Langelaan . N. . 20029 1 2 E. Bebbington . Meghan . 20029 1 3 Tyler Reddy . . . 20029 1 4 Jan Rainey . K. . 20029 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20029 _Assembly.ID 1 _Assembly.Name 'Apelin 17' _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 'Apelin 17' 1 $Apelin_17 A . yes native yes no . 'Peptide Ligand' . 20029 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Cardiovascular agent' 20029 1 'Fluid Balance' 20029 1 'Involved in CNS' 20029 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Apelin_17 _Entity.Sf_category entity _Entity.Sf_framecode Apelin_17 _Entity.Entry_ID 20029 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Apelin_17 _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 KFRRQRPRLSHKGPMPF _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 17 _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 2145.619 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16275 . Apelin-17 . . . . . 100.00 17 100.00 100.00 8.87e-02 . . . . 20029 1 2 no BMRB 20030 . Apelin_17 . . . . . 100.00 17 100.00 100.00 8.87e-02 . . . . 20029 1 3 no BMRB 20031 . Apelin_17 . . . . . 100.00 17 100.00 100.00 8.87e-02 . . . . 20029 1 4 no BMRB 20082 . Apelin-17 . . . . . 100.00 17 100.00 100.00 8.87e-02 . . . . 20029 1 5 no DBJ BAA84974 . "preproapelin [Bos taurus]" . . . . . 100.00 77 100.00 100.00 4.10e-02 . . . . 20029 1 6 no DBJ BAA84975 . "preproapelin [Homo sapiens]" . . . . . 100.00 77 100.00 100.00 4.14e-02 . . . . 20029 1 7 no DBJ BAA84976 . "preproapelin [Mus musculus]" . . . . . 100.00 77 100.00 100.00 3.21e-02 . . . . 20029 1 8 no DBJ BAA84977 . "preproapelin [Rattus norvegicus]" . . . . . 100.00 77 100.00 100.00 3.64e-02 . . . . 20029 1 9 no DBJ BAC31156 . "unnamed protein product [Mus musculus]" . . . . . 100.00 77 100.00 100.00 3.21e-02 . . . . 20029 1 10 no EMBL CAC83678 . "preproapelin [Mus musculus]" . . . . . 100.00 77 100.00 100.00 3.21e-02 . . . . 20029 1 11 no GB AAF25814 . "apelin [Rattus norvegicus]" . . . . . 100.00 77 100.00 100.00 3.64e-02 . . . . 20029 1 12 no GB AAF25815 . "apelin [Homo sapiens]" . . . . . 100.00 77 100.00 100.00 4.14e-02 . . . . 20029 1 13 no GB AAH20015 . "Apelin [Mus musculus]" . . . . . 100.00 77 100.00 100.00 3.21e-02 . . . . 20029 1 14 no GB AAH21104 . "Apelin [Homo sapiens]" . . . . . 100.00 77 100.00 100.00 4.14e-02 . . . . 20029 1 15 no GB AAH80843 . "Apelin [Rattus norvegicus]" . . . . . 100.00 77 100.00 100.00 3.64e-02 . . . . 20029 1 16 no REF NP_001177797 . "apelin precursor [Macaca mulatta]" . . . . . 100.00 77 100.00 100.00 4.22e-02 . . . . 20029 1 17 no REF NP_038940 . "apelin precursor [Mus musculus]" . . . . . 100.00 77 100.00 100.00 3.21e-02 . . . . 20029 1 18 no REF NP_059109 . "apelin preproprotein [Homo sapiens]" . . . . . 100.00 77 100.00 100.00 4.14e-02 . . . . 20029 1 19 no REF NP_113800 . "apelin preproprotein [Rattus norvegicus]" . . . . . 100.00 77 100.00 100.00 3.64e-02 . . . . 20029 1 20 no REF NP_776928 . "apelin precursor [Bos taurus]" . . . . . 100.00 77 100.00 100.00 4.10e-02 . . . . 20029 1 21 no SP Q9R0R3 . "RecName: Full=Apelin; AltName: Full=APJ endogenous ligand; Contains: RecName: Full=Apelin-36; Contains: RecName: Full=Apelin-31" . . . . . 100.00 77 100.00 100.00 3.64e-02 . . . . 20029 1 22 no SP Q9R0R4 . "RecName: Full=Apelin; AltName: Full=APJ endogenous ligand; Contains: RecName: Full=Apelin-36; Contains: RecName: Full=Apelin-31" . . . . . 100.00 77 100.00 100.00 3.21e-02 . . . . 20029 1 23 no SP Q9TUI9 . "RecName: Full=Apelin; AltName: Full=APJ endogenous ligand; Contains: RecName: Full=Apelin-36; Contains: RecName: Full=Apelin-31" . . . . . 100.00 77 100.00 100.00 4.10e-02 . . . . 20029 1 24 no SP Q9ULZ1 . "RecName: Full=Apelin; AltName: Full=APJ endogenous ligand; Contains: RecName: Full=Apelin-36; Contains: RecName: Full=Apelin-31" . . . . . 100.00 77 100.00 100.00 4.14e-02 . . . . 20029 1 25 no TPG DAA13389 . "TPA: apelin precursor [Bos taurus]" . . . . . 100.00 77 100.00 100.00 4.10e-02 . . . . 20029 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID Cardiovascular 20029 1 'Fluid Balance' 20029 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 . LYS . 20029 1 2 . PHE . 20029 1 3 . ARG . 20029 1 4 . ARG . 20029 1 5 . GLN . 20029 1 6 . ARG . 20029 1 7 . PRO . 20029 1 8 . ARG . 20029 1 9 . LEU . 20029 1 10 . SER . 20029 1 11 . HIS . 20029 1 12 . LYS . 20029 1 13 . GLY . 20029 1 14 . PRO . 20029 1 15 . MET . 20029 1 16 . PRO . 20029 1 17 . PHE . 20029 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 . LYS 1 1 20029 1 . PHE 2 2 20029 1 . ARG 3 3 20029 1 . ARG 4 4 20029 1 . GLN 5 5 20029 1 . ARG 6 6 20029 1 . PRO 7 7 20029 1 . ARG 8 8 20029 1 . LEU 9 9 20029 1 . SER 10 10 20029 1 . HIS 11 11 20029 1 . LYS 12 12 20029 1 . GLY 13 13 20029 1 . PRO 14 14 20029 1 . MET 15 15 20029 1 . PRO 16 16 20029 1 . PHE 17 17 20029 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 20029 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Apelin_17 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 20029 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 20029 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Apelin_17 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20029 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Apelin_17_sample _Sample.Sf_category sample _Sample.Sf_framecode Apelin_17_sample _Sample.Entry_ID 20029 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; Apelin 17 temperature = 5C 20mM NaN3, 1mM DSS, 4mM peptide pH 5.00 ; _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 'Apelin 17' 'natural abundance' . . 1 $Apelin_17 . . 4 . . mM 0.4 . . . 20029 1 2 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 20029 1 3 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 20029 1 4 'Sodium Acetate' '[U-99% 2H]' . . . . . . 20 . . mM . . . . 20029 1 stop_ save_ ####################### # Sample conditions # ####################### save_35C _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode 35C _Sample_condition_list.Entry_ID 20029 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; 600 uL sample in Wilmad 535-PP NMR tube ; 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 5 0.05 pH 20029 1 temperature 308 0.05 K 20029 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 20029 _Software.ID 1 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 20029 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 20029 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 20029 _Software.ID 2 _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' . . 20029 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 20029 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 20029 _Software.ID 3 _Software.Name NMRDraw _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' . . 20029 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 20029 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 20029 _Software.ID 4 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 20029 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 20029 4 'peak picking' 20029 4 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 20029 _Software.ID 5 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 20029 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 20029 5 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 20029 _Software.ID 6 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 20029 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 20029 6 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 20029 _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_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 20029 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 20029 _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 Varian INOVA . 800 . . . 20029 1 2 spectrometer_2 Bruker Avance . 500 . . . 20029 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 20029 _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-13C HSQC' no . . . . . . . . . . 1 $Apelin_17_sample isotropic . . 1 $35C . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 20029 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $Apelin_17_sample isotropic . . 1 $35C . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 20029 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $Apelin_17_sample isotropic . . 1 $35C . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20029 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $Apelin_17_sample isotropic . . 1 $35C . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 20029 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 20029 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 20029 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 20029 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_Assigned_Chemical_Shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Assigned_Chemical_Shifts _Assigned_chem_shift_list.Entry_ID 20029 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $35C _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' . . . 20029 1 2 '2D 1H-1H TOCSY' . . . 20029 1 3 '2D 1H-1H NOESY' . . . 20029 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 4 $SPARKY . . 20029 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LYS HA H 1 3.967 0.020 . 1 . . . . 1 K HA . 20029 1 2 . 1 1 1 1 LYS HB2 H 1 1.857 0.020 . 2 . . . . 1 K HB2 . 20029 1 3 . 1 1 1 1 LYS HB3 H 1 1.731 0.020 . 2 . . . . 1 K HB3 . 20029 1 4 . 1 1 1 1 LYS HD2 H 1 1.685 0.020 . 2 . . . . 1 K HD . 20029 1 5 . 1 1 1 1 LYS HD3 H 1 1.685 0.020 . 2 . . . . 1 K HD . 20029 1 6 . 1 1 1 1 LYS HE2 H 1 2.993 0.020 . 2 . . . . 1 K HE . 20029 1 7 . 1 1 1 1 LYS HE3 H 1 2.993 0.020 . 2 . . . . 1 K HE . 20029 1 8 . 1 1 1 1 LYS HG2 H 1 1.405 0.020 . 2 . . . . 1 K HG . 20029 1 9 . 1 1 1 1 LYS HG3 H 1 1.405 0.020 . 2 . . . . 1 K HG . 20029 1 10 . 1 1 1 1 LYS CA C 13 55.642 0.200 . 1 . . . . 1 K CA . 20029 1 11 . 1 1 1 1 LYS CB C 13 33.230 0.200 . 1 . . . . 1 K CB . 20029 1 12 . 1 1 1 1 LYS CD C 13 29.036 0.200 . 1 . . . . 1 K CD . 20029 1 13 . 1 1 1 1 LYS CE C 13 41.990 0.200 . 1 . . . . 1 K CE . 20029 1 14 . 1 1 1 1 LYS CG C 13 24.534 0.200 . 1 . . . . 1 K CG . 20029 1 15 . 1 1 2 2 PHE H H 1 8.249 0.020 . 1 . . . . 2 F HN . 20029 1 16 . 1 1 2 2 PHE HA H 1 4.655 0.020 . 1 . . . . 2 F HA . 20029 1 17 . 1 1 2 2 PHE HB2 H 1 3.080 0.020 . 2 . . . . 2 F HB . 20029 1 18 . 1 1 2 2 PHE HB3 H 1 3.080 0.020 . 2 . . . . 2 F HB . 20029 1 19 . 1 1 2 2 PHE HD1 H 1 7.264 0.020 . 3 . . . . 2 F HD . 20029 1 20 . 1 1 2 2 PHE HD2 H 1 7.264 0.020 . 3 . . . . 2 F HD . 20029 1 21 . 1 1 2 2 PHE HE1 H 1 7.356 0.020 . 3 . . . . 2 F HE . 20029 1 22 . 1 1 2 2 PHE HE2 H 1 7.356 0.020 . 3 . . . . 2 F HE . 20029 1 23 . 1 1 2 2 PHE HZ H 1 7.315 0.020 . 1 . . . . 2 F HZ . 20029 1 24 . 1 1 2 2 PHE CA C 13 58.032 0.200 . 1 . . . . 2 F CA . 20029 1 25 . 1 1 2 2 PHE CB C 13 39.617 0.200 . 1 . . . . 2 F CB . 20029 1 26 . 1 1 2 2 PHE CD1 C 13 131.718 0.200 . 3 . . . . 2 F CD . 20029 1 27 . 1 1 2 2 PHE CD2 C 13 131.718 0.200 . 3 . . . . 2 F CD . 20029 1 28 . 1 1 2 2 PHE CE1 C 13 131.499 0.200 . 3 . . . . 2 F CE . 20029 1 29 . 1 1 2 2 PHE CE2 C 13 131.499 0.200 . 3 . . . . 2 F CE . 20029 1 30 . 1 1 2 2 PHE CZ C 13 129.989 0.200 . 1 . . . . 2 F CZ . 20029 1 31 . 1 1 3 3 ARG H H 1 8.247 0.020 . 1 . . . . 3 R HN . 20029 1 32 . 1 1 3 3 ARG HA H 1 4.295 0.020 . 1 . . . . 3 R HA . 20029 1 33 . 1 1 3 3 ARG HB2 H 1 1.756 0.020 . 2 . . . . 3 R HB2 . 20029 1 34 . 1 1 3 3 ARG HB3 H 1 1.675 0.020 . 2 . . . . 3 R HB3 . 20029 1 35 . 1 1 3 3 ARG HD2 H 1 3.195 0.020 . 2 . . . . 3 R HD . 20029 1 36 . 1 1 3 3 ARG HD3 H 1 3.195 0.020 . 2 . . . . 3 R HD . 20029 1 37 . 1 1 3 3 ARG HG2 H 1 1.592 0.020 . 2 . . . . 3 R HG2 . 20029 1 38 . 1 1 3 3 ARG HG3 H 1 1.532 0.020 . 2 . . . . 3 R HG3 . 20029 1 39 . 1 1 3 3 ARG CA C 13 55.913 0.200 . 1 . . . . 3 R CA . 20029 1 40 . 1 1 3 3 ARG CB C 13 30.867 0.200 . 1 . . . . 3 R CB . 20029 1 41 . 1 1 3 3 ARG CD C 13 43.401 0.200 . 1 . . . . 3 R CD . 20029 1 42 . 1 1 3 3 ARG CG C 13 26.966 0.200 . 1 . . . . 3 R CG . 20029 1 43 . 1 1 4 4 ARG H H 1 8.266 0.020 . 1 . . . . 4 R HN . 20029 1 44 . 1 1 4 4 ARG HA H 1 4.233 0.020 . 1 . . . . 4 R HA . 20029 1 45 . 1 1 4 4 ARG HB2 H 1 1.815 0.020 . 2 . . . . 4 R HB2 . 20029 1 46 . 1 1 4 4 ARG HB3 H 1 1.749 0.020 . 2 . . . . 4 R HB3 . 20029 1 47 . 1 1 4 4 ARG HD2 H 1 3.219 0.020 . 2 . . . . 4 R HD . 20029 1 48 . 1 1 4 4 ARG HD3 H 1 3.219 0.020 . 2 . . . . 4 R HD . 20029 1 49 . 1 1 4 4 ARG HG2 H 1 1.666 0.020 . 2 . . . . 4 R HG2 . 20029 1 50 . 1 1 4 4 ARG HG3 H 1 1.628 0.020 . 2 . . . . 4 R HG3 . 20029 1 51 . 1 1 4 4 ARG CA C 13 56.090 0.200 . 1 . . . . 4 R CA . 20029 1 52 . 1 1 4 4 ARG CB C 13 30.837 0.200 . 1 . . . . 4 R CB . 20029 1 53 . 1 1 4 4 ARG CD C 13 43.369 0.200 . 1 . . . . 4 R CD . 20029 1 54 . 1 1 4 4 ARG CG C 13 27.170 0.200 . 1 . . . . 4 R CG . 20029 1 55 . 1 1 5 5 GLN H H 1 8.438 0.020 . 1 . . . . 5 Q HN . 20029 1 56 . 1 1 5 5 GLN HA H 1 4.342 0.020 . 1 . . . . 5 Q HA . 20029 1 57 . 1 1 5 5 GLN HB2 H 1 2.053 0.020 . 2 . . . . 5 Q HB2 . 20029 1 58 . 1 1 5 5 GLN HB3 H 1 1.952 0.020 . 2 . . . . 5 Q HB3 . 20029 1 59 . 1 1 5 5 GLN HE21 H 1 7.501 0.020 . 2 . . . . 5 Q HE21 . 20029 1 60 . 1 1 5 5 GLN HE22 H 1 6.830 0.020 . 2 . . . . 5 Q HE22 . 20029 1 61 . 1 1 5 5 GLN HG2 H 1 2.350 0.020 . 2 . . . . 5 Q HG . 20029 1 62 . 1 1 5 5 GLN HG3 H 1 2.350 0.020 . 2 . . . . 5 Q HG . 20029 1 63 . 1 1 5 5 GLN CA C 13 55.714 0.200 . 1 . . . . 5 Q CA . 20029 1 64 . 1 1 5 5 GLN CB C 13 29.812 0.200 . 1 . . . . 5 Q CB . 20029 1 65 . 1 1 5 5 GLN CG C 13 33.748 0.200 . 1 . . . . 5 Q CG . 20029 1 66 . 1 1 6 6 ARG H H 1 8.432 0.020 . 1 . . . . 6 R HN . 20029 1 67 . 1 1 6 6 ARG HA H 1 4.580 0.020 . 1 . . . . 6 R HA . 20029 1 68 . 1 1 6 6 ARG HB2 H 1 1.849 0.020 . 2 . . . . 6 R HB2 . 20029 1 69 . 1 1 6 6 ARG HB3 H 1 1.731 0.020 . 2 . . . . 6 R HB3 . 20029 1 70 . 1 1 6 6 ARG HD2 H 1 3.203 0.020 . 2 . . . . 6 R HD . 20029 1 71 . 1 1 6 6 ARG HD3 H 1 3.203 0.020 . 2 . . . . 6 R HD . 20029 1 72 . 1 1 6 6 ARG HG2 H 1 1.681 0.020 . 2 . . . . 6 R HG . 20029 1 73 . 1 1 6 6 ARG HG3 H 1 1.681 0.020 . 2 . . . . 6 R HG . 20029 1 74 . 1 1 6 6 ARG CA C 13 54.060 0.200 . 1 . . . . 6 R CA . 20029 1 75 . 1 1 6 6 ARG CB C 13 30.236 0.200 . 1 . . . . 6 R CB . 20029 1 76 . 1 1 6 6 ARG CD C 13 43.390 0.200 . 1 . . . . 6 R CD . 20029 1 77 . 1 1 6 6 ARG CG C 13 26.775 0.200 . 1 . . . . 6 R CG . 20029 1 78 . 1 1 7 7 PRO HA H 1 4.419 0.020 . 1 . . . . 7 P HA . 20029 1 79 . 1 1 7 7 PRO HB2 H 1 2.291 0.020 . 2 . . . . 7 P HB2 . 20029 1 80 . 1 1 7 7 PRO HB3 H 1 1.868 0.020 . 2 . . . . 7 P HB3 . 20029 1 81 . 1 1 7 7 PRO HD2 H 1 3.803 0.020 . 2 . . . . 7 P HD2 . 20029 1 82 . 1 1 7 7 PRO HD3 H 1 3.631 0.020 . 2 . . . . 7 P HD3 . 20029 1 83 . 1 1 7 7 PRO HG2 H 1 2.015 0.020 . 2 . . . . 7 P HG . 20029 1 84 . 1 1 7 7 PRO HG3 H 1 2.015 0.020 . 2 . . . . 7 P HG . 20029 1 85 . 1 1 7 7 PRO CA C 13 63.051 0.200 . 1 . . . . 7 P CA . 20029 1 86 . 1 1 7 7 PRO CB C 13 31.935 0.200 . 1 . . . . 7 P CB . 20029 1 87 . 1 1 7 7 PRO CD C 13 50.644 0.200 . 1 . . . . 7 P CD . 20029 1 88 . 1 1 7 7 PRO CG C 13 27.166 0.200 . 1 . . . . 7 P CG . 20029 1 89 . 1 1 8 8 ARG H H 1 8.408 0.020 . 1 . . . . 8 R HN . 20029 1 90 . 1 1 8 8 ARG HA H 1 4.299 0.020 . 1 . . . . 8 R HA . 20029 1 91 . 1 1 8 8 ARG HB2 H 1 1.831 0.020 . 2 . . . . 8 R HB2 . 20029 1 92 . 1 1 8 8 ARG HB3 H 1 1.757 0.020 . 2 . . . . 8 R HB3 . 20029 1 93 . 1 1 8 8 ARG HD2 H 1 3.201 0.020 . 2 . . . . 8 R HD . 20029 1 94 . 1 1 8 8 ARG HD3 H 1 3.201 0.020 . 2 . . . . 8 R HD . 20029 1 95 . 1 1 8 8 ARG HG2 H 1 1.673 0.020 . 2 . . . . 8 R HG2 . 20029 1 96 . 1 1 8 8 ARG HG3 H 1 1.616 0.020 . 2 . . . . 8 R HG3 . 20029 1 97 . 1 1 8 8 ARG CA C 13 55.913 0.200 . 1 . . . . 8 R CA . 20029 1 98 . 1 1 8 8 ARG CB C 13 30.503 0.200 . 1 . . . . 8 R CB . 20029 1 99 . 1 1 8 8 ARG CD C 13 43.390 0.200 . 1 . . . . 8 R CD . 20029 1 100 . 1 1 8 8 ARG CG C 13 27.144 0.200 . 1 . . . . 8 R CG . 20029 1 101 . 1 1 9 9 LEU H H 1 8.243 0.020 . 1 . . . . 9 L HN . 20029 1 102 . 1 1 9 9 LEU HA H 1 4.396 0.020 . 1 . . . . 9 L HA . 20029 1 103 . 1 1 9 9 LEU HB2 H 1 1.618 0.020 . 2 . . . . 9 L HB2 . 20029 1 104 . 1 1 9 9 LEU HB3 H 1 1.563 0.020 . 2 . . . . 9 L HB3 . 20029 1 105 . 1 1 9 9 LEU HD11 H 1 0.921 0.020 . 2 . . . . 9 L HD1 . 20029 1 106 . 1 1 9 9 LEU HD12 H 1 0.921 0.020 . 2 . . . . 9 L HD1 . 20029 1 107 . 1 1 9 9 LEU HD13 H 1 0.921 0.020 . 2 . . . . 9 L HD1 . 20029 1 108 . 1 1 9 9 LEU HD21 H 1 0.865 0.020 . 2 . . . . 9 L HD2 . 20029 1 109 . 1 1 9 9 LEU HD22 H 1 0.865 0.020 . 2 . . . . 9 L HD2 . 20029 1 110 . 1 1 9 9 LEU HD23 H 1 0.865 0.020 . 2 . . . . 9 L HD2 . 20029 1 111 . 1 1 9 9 LEU HG H 1 1.602 0.020 . 1 . . . . 9 L HG . 20029 1 112 . 1 1 9 9 LEU CA C 13 54.963 0.200 . 1 . . . . 9 L CA . 20029 1 113 . 1 1 9 9 LEU CB C 13 42.424 0.200 . 1 . . . . 9 L CB . 20029 1 114 . 1 1 9 9 LEU CD1 C 13 24.879 0.200 . 2 . . . . 9 L CD1 . 20029 1 115 . 1 1 9 9 LEU CD2 C 13 23.414 0.200 . 2 . . . . 9 L CD2 . 20029 1 116 . 1 1 9 9 LEU CG C 13 27.063 0.200 . 1 . . . . 9 L CG . 20029 1 117 . 1 1 10 10 SER H H 1 8.260 0.020 . 1 . . . . 10 S HN . 20029 1 118 . 1 1 10 10 SER HA H 1 4.418 0.020 . 1 . . . . 10 S HA . 20029 1 119 . 1 1 10 10 SER HB2 H 1 3.816 0.020 . 2 . . . . 10 S HB . 20029 1 120 . 1 1 10 10 SER HB3 H 1 3.816 0.020 . 2 . . . . 10 S HB . 20029 1 121 . 1 1 10 10 SER CA C 13 58.139 0.200 . 1 . . . . 10 S CA . 20029 1 122 . 1 1 10 10 SER CB C 13 63.904 0.200 . 1 . . . . 10 S CB . 20029 1 123 . 1 1 11 11 HIS H H 1 8.458 0.020 . 1 . . . . 11 H HN . 20029 1 124 . 1 1 11 11 HIS HA H 1 4.693 0.020 . 1 . . . . 11 H HA . 20029 1 125 . 1 1 11 11 HIS HB2 H 1 3.253 0.020 . 2 . . . . 11 H HB2 . 20029 1 126 . 1 1 11 11 HIS HB3 H 1 3.155 0.020 . 2 . . . . 11 H HB3 . 20029 1 127 . 1 1 11 11 HIS HD2 H 1 7.242 0.020 . 1 . . . . 11 H HD2 . 20029 1 128 . 1 1 11 11 HIS HE1 H 1 8.518 0.020 . 1 . . . . 11 H HE1 . 20029 1 129 . 1 1 11 11 HIS CA C 13 55.387 0.200 . 1 . . . . 11 H CA . 20029 1 130 . 1 1 11 11 HIS CB C 13 29.248 0.200 . 1 . . . . 11 H CB . 20029 1 131 . 1 1 11 11 HIS CD2 C 13 120.133 0.200 . 1 . . . . 11 H CD2 . 20029 1 132 . 1 1 11 11 HIS CE1 C 13 136.489 0.200 . 1 . . . . 11 H CE1 . 20029 1 133 . 1 1 12 12 LYS H H 1 8.321 0.020 . 1 . . . . 12 K HN . 20029 1 134 . 1 1 12 12 LYS HA H 1 4.366 0.020 . 1 . . . . 12 K HA . 20029 1 135 . 1 1 12 12 LYS HB2 H 1 1.830 0.020 . 2 . . . . 12 K HB2 . 20029 1 136 . 1 1 12 12 LYS HB3 H 1 1.721 0.020 . 2 . . . . 12 K HB3 . 20029 1 137 . 1 1 12 12 LYS HD2 H 1 1.680 0.020 . 2 . . . . 12 K HD . 20029 1 138 . 1 1 12 12 LYS HD3 H 1 1.680 0.020 . 2 . . . . 12 K HD . 20029 1 139 . 1 1 12 12 LYS HE2 H 1 2.993 0.020 . 2 . . . . 12 K HE . 20029 1 140 . 1 1 12 12 LYS HE3 H 1 2.993 0.020 . 2 . . . . 12 K HE . 20029 1 141 . 1 1 12 12 LYS HG2 H 1 1.413 0.020 . 2 . . . . 12 K HG . 20029 1 142 . 1 1 12 12 LYS HG3 H 1 1.413 0.020 . 2 . . . . 12 K HG . 20029 1 143 . 1 1 12 12 LYS CA C 13 56.195 0.200 . 1 . . . . 12 K CA . 20029 1 144 . 1 1 12 12 LYS CB C 13 33.234 0.200 . 1 . . . . 12 K CB . 20029 1 145 . 1 1 12 12 LYS CD C 13 28.937 0.200 . 1 . . . . 12 K CD . 20029 1 146 . 1 1 12 12 LYS CE C 13 41.990 0.200 . 1 . . . . 12 K CE . 20029 1 147 . 1 1 12 12 LYS CG C 13 24.036 0.200 . 1 . . . . 12 K CG . 20029 1 148 . 1 1 13 13 GLY H H 1 8.209 0.020 . 1 . . . . 13 G HN . 20029 1 149 . 1 1 13 13 GLY HA2 H 1 4.109 0.020 . 2 . . . . 13 G HA . 20029 1 150 . 1 1 13 13 GLY HA3 H 1 4.109 0.020 . 2 . . . . 13 G HA . 20029 1 151 . 1 1 13 13 GLY CA C 13 44.403 0.200 . 1 . . . . 13 G CA . 20029 1 152 . 1 1 14 14 PRO HA H 1 4.447 0.020 . 1 . . . . 14 P HA . 20029 1 153 . 1 1 14 14 PRO HB2 H 1 2.259 0.020 . 2 . . . . 14 P HB2 . 20029 1 154 . 1 1 14 14 PRO HB3 H 1 2.012 0.020 . 2 . . . . 14 P HB3 . 20029 1 155 . 1 1 14 14 PRO HD2 H 1 3.646 0.020 . 2 . . . . 14 P HD2 . 20029 1 156 . 1 1 14 14 PRO HD3 H 1 3.605 0.020 . 2 . . . . 14 P HD3 . 20029 1 157 . 1 1 14 14 PRO HG2 H 1 1.932 0.020 . 2 . . . . 14 P HG . 20029 1 158 . 1 1 14 14 PRO HG3 H 1 1.932 0.020 . 2 . . . . 14 P HG . 20029 1 159 . 1 1 14 14 PRO CA C 13 63.210 0.200 . 1 . . . . 14 P CA . 20029 1 160 . 1 1 14 14 PRO CB C 13 32.062 0.200 . 1 . . . . 14 P CB . 20029 1 161 . 1 1 14 14 PRO CD C 13 49.630 0.200 . 1 . . . . 14 P CD . 20029 1 162 . 1 1 14 14 PRO CG C 13 27.014 0.200 . 1 . . . . 14 P CG . 20029 1 163 . 1 1 15 15 MET H H 1 8.315 0.020 . 1 . . . . 15 M HN . 20029 1 164 . 1 1 15 15 MET HA H 1 4.748 0.020 . 1 . . . . 15 M HA . 20029 1 165 . 1 1 15 15 MET HB2 H 1 1.919 0.020 . 2 . . . . 15 M HB2 . 20029 1 166 . 1 1 15 15 MET HB3 H 1 1.968 0.020 . 2 . . . . 15 M HB3 . 20029 1 167 . 1 1 15 15 MET HE1 H 1 2.083 0.020 . 1 . . . . 15 M HE . 20029 1 168 . 1 1 15 15 MET HE2 H 1 2.083 0.020 . 1 . . . . 15 M HE . 20029 1 169 . 1 1 15 15 MET HE3 H 1 2.083 0.020 . 1 . . . . 15 M HE . 20029 1 170 . 1 1 15 15 MET HG2 H 1 2.610 0.020 . 2 . . . . 15 M HG2 . 20029 1 171 . 1 1 15 15 MET HG3 H 1 2.533 0.020 . 2 . . . . 15 M HG3 . 20029 1 172 . 1 1 15 15 MET CA C 13 53.061 0.200 . 1 . . . . 15 M CA . 20029 1 173 . 1 1 15 15 MET CB C 13 32.378 0.200 . 1 . . . . 15 M CB . 20029 1 174 . 1 1 15 15 MET CE C 13 17.052 0.200 . 1 . . . . 15 M CE . 20029 1 175 . 1 1 15 15 MET CG C 13 32.152 0.200 . 1 . . . . 15 M CG . 20029 1 176 . 1 1 16 16 PRO HA H 1 4.384 0.020 . 1 . . . . 16 P HA . 20029 1 177 . 1 1 16 16 PRO HB2 H 1 2.173 0.020 . 2 . . . . 16 P HB2 . 20029 1 178 . 1 1 16 16 PRO HB3 H 1 1.897 0.020 . 2 . . . . 16 P HB3 . 20029 1 179 . 1 1 16 16 PRO HD2 H 1 3.730 0.020 . 2 . . . . 16 P HD2 . 20029 1 180 . 1 1 16 16 PRO HD3 H 1 3.589 0.020 . 2 . . . . 16 P HD3 . 20029 1 181 . 1 1 16 16 PRO HG2 H 1 1.957 0.020 . 2 . . . . 16 P HG . 20029 1 182 . 1 1 16 16 PRO HG3 H 1 1.957 0.020 . 2 . . . . 16 P HG . 20029 1 183 . 1 1 16 16 PRO CA C 13 63.325 0.200 . 1 . . . . 16 P CA . 20029 1 184 . 1 1 16 16 PRO CB C 13 31.649 0.200 . 1 . . . . 16 P CB . 20029 1 185 . 1 1 16 16 PRO CD C 13 50.468 0.200 . 1 . . . . 16 P CD . 20029 1 186 . 1 1 16 16 PRO CG C 13 27.116 0.200 . 1 . . . . 16 P CG . 20029 1 187 . 1 1 17 17 PHE H H 1 7.458 0.020 . 1 . . . . 17 F HN . 20029 1 188 . 1 1 17 17 PHE HA H 1 4.392 0.020 . 1 . . . . 17 F HA . 20029 1 189 . 1 1 17 17 PHE HB2 H 1 3.115 0.020 . 2 . . . . 17 F HB2 . 20029 1 190 . 1 1 17 17 PHE HB3 H 1 3.018 0.020 . 2 . . . . 17 F HB3 . 20029 1 191 . 1 1 17 17 PHE HD1 H 1 7.238 0.020 . 3 . . . . 17 F HD . 20029 1 192 . 1 1 17 17 PHE HD2 H 1 7.238 0.020 . 3 . . . . 17 F HD . 20029 1 193 . 1 1 17 17 PHE HE1 H 1 7.346 0.020 . 3 . . . . 17 F HE . 20029 1 194 . 1 1 17 17 PHE HE2 H 1 7.346 0.020 . 3 . . . . 17 F HE . 20029 1 195 . 1 1 17 17 PHE HZ H 1 7.291 0.020 . 1 . . . . 17 F HZ . 20029 1 196 . 1 1 17 17 PHE CB C 13 40.137 0.200 . 1 . . . . 17 F CB . 20029 1 197 . 1 1 17 17 PHE CD1 C 13 132.024 0.200 . 3 . . . . 17 F CD . 20029 1 198 . 1 1 17 17 PHE CD2 C 13 132.024 0.200 . 3 . . . . 17 F CD . 20029 1 199 . 1 1 17 17 PHE CE1 C 13 131.229 0.200 . 3 . . . . 17 F CE . 20029 1 200 . 1 1 17 17 PHE CE2 C 13 131.229 0.200 . 3 . . . . 17 F CE . 20029 1 201 . 1 1 17 17 PHE CZ C 13 129.637 0.200 . 1 . . . . 17 F CZ . 20029 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant_list_1 _Coupling_constant_list.Entry_ID 20029 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $35C _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 4 '2D DQF-COSY' . . . 20029 1 stop_ loop_ _Coupling_constant_software.Software_ID _Coupling_constant_software.Software_label _Coupling_constant_software.Method_ID _Coupling_constant_software.Method_label _Coupling_constant_software.Entry_ID _Coupling_constant_software.Coupling_constant_list_ID 4 $SPARKY . . 20029 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 3 3 ARG H H 1 . . 1 1 3 3 ARG HA H 1 . 7.80 . . 1 . . . . . . . . . . . 20029 1 2 3JHNHA . 1 1 4 4 ARG H H 1 . . 1 1 4 4 ARG HA H 1 . 7.16 . . 1 . . . . . . . . . . . 20029 1 3 3JHNHA . 1 1 5 5 GLN H H 1 . . 1 1 5 5 GLN HA H 1 . 7.13 . . 1 . . . . . . . . . . . 20029 1 4 3JHNHA . 1 1 6 6 ARG H H 1 . . 1 1 6 6 ARG HA H 1 . 6.59 . . 1 . . . . . . . . . . . 20029 1 5 3JHNHA . 1 1 8 8 ARG H H 1 . . 1 1 8 8 ARG HA H 1 . 6.98 . . 1 . . . . . . . . . . . 20029 1 6 3JHNHA . 1 1 9 9 LEU H H 1 . . 1 1 9 9 LEU HA H 1 . 7.33 . . 1 . . . . . . . . . . . 20029 1 7 3JHNHA . 1 1 10 10 SER H H 1 . . 1 1 10 10 SER HA H 1 . 7.00 . . 1 . . . . . . . . . . . 20029 1 8 3JHNHA . 1 1 12 12 LYS H H 1 . . 1 1 12 12 LYS HA H 1 . 6.68 . . 1 . . . . . . . . . . . 20029 1 9 3JHNHA . 1 1 13 13 GLY H H 1 . . 1 1 13 13 GLY HA H 1 . 2.68 . . 1 . . . . . . . . . . . 20029 1 10 3JHNHA . 1 1 15 15 MET H H 1 . . 1 1 15 15 MET HA H 1 . 7.35 . . 1 . . . . . . . . . . . 20029 1 11 3JHNHA . 1 1 17 17 PHE H H 1 . . 1 1 17 17 PHE HA H 1 . 3.02 . . 1 . . . . . . . . . . . 20029 1 stop_ save_ ############################## # Structure determinations # ############################## ########################## # Conformer statistics # ########################## save_conformer_statistics _Conformer_stat_list.Sf_category conformer_statistics _Conformer_stat_list.Sf_framecode conformer_statistics _Conformer_stat_list.Entry_ID 20029 _Conformer_stat_list.ID 1 _Conformer_stat_list.Text_data_format . _Conformer_stat_list.Text_data . _Conformer_stat_list.Original_conformer_stats_file_ID . _Conformer_stat_list.Conf_family_coord_set_ID 1 _Conformer_stat_list.Conf_family_coord_set_label $ensemble_coordinates _Conformer_stat_list.Representative_conformer_ID . _Conformer_stat_list.Representative_conformer_label . _Conformer_stat_list.Conformer_calculated_total_num 100 _Conformer_stat_list.Conformer_submitted_total_num 40 _Conformer_stat_list.Conformer_selection_criteria 'structures with the lowest energy' _Conformer_stat_list.Representative_conformer 1 _Conformer_stat_list.Rep_conformer_selection_criteria 'lowest energy' _Conformer_stat_list.Statistical_struct_param_details . _Conformer_stat_list.Details . save_ ##################################### # Conformer family coordinate set # ##################################### save_ensemble_coordinates _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode ensemble_coordinates _Conformer_family_coord_set.Entry_ID 20029 _Conformer_family_coord_set.ID 1 _Conformer_family_coord_set.File_name . _Conformer_family_coord_set.Constraints_PDB_file_ID . _Conformer_family_coord_set.PDB_accession_code . _Conformer_family_coord_set.Sample_condition_list_ID 1 _Conformer_family_coord_set.Sample_condition_list_label $35C _Conformer_family_coord_set.Atom_site_uncertainty_desc . _Conformer_family_coord_set.Atom_site_ordered_flag_desc . _Conformer_family_coord_set.Details . loop_ _Conformer_family_refinement.Refine_method _Conformer_family_refinement.Refine_details _Conformer_family_refinement.Software_ID _Conformer_family_refinement.Software_label _Conformer_family_refinement.Entry_ID _Conformer_family_refinement.Conformer_family_coord_set_ID 'simulated annealing' . . . 20029 1 stop_ loop_ _Conformer_family_coord_set_expt.Experiment_ID _Conformer_family_coord_set_expt.Experiment_name _Conformer_family_coord_set_expt.Sample_ID _Conformer_family_coord_set_expt.Sample_label _Conformer_family_coord_set_expt.Sample_state _Conformer_family_coord_set_expt.Entry_ID _Conformer_family_coord_set_expt.Conformer_family_coord_set_ID . . 1 $Apelin_17_sample . 20029 1 stop_ save_ ########################### # Constraint Statistics # ########################### save_constraint_statistics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Sf_framecode constraint_statistics _Constraint_stat_list.Entry_ID 20029 _Constraint_stat_list.ID 1 _Constraint_stat_list.Details . _Constraint_stat_list.Text_data_format . _Constraint_stat_list.Text_data . _Constraint_stat_list.Stats_not_available . _Constraint_stat_list.NOE_interproton_dist_evaluation . _Constraint_stat_list.NOE_pseudoatom_corrections . _Constraint_stat_list.NOE_dist_averaging_method r-6 _Constraint_stat_list.ROE_interproton_dist_evaluation . _Constraint_stat_list.ROE_pseudoatom_corrections . _Constraint_stat_list.ROE_dist_averaging_method . _Constraint_stat_list.NOE_tot_num 285 _Constraint_stat_list.RDC_tot_num . _Constraint_stat_list.Dihedral_angle_tot_num . _Constraint_stat_list.Protein_dihedral_angle_tot_num . _Constraint_stat_list.NA_dihedral_angle_tot_num . _Constraint_stat_list.NOE_intraresidue_tot_num 146 _Constraint_stat_list.NOE_sequential_tot_num 108 _Constraint_stat_list.NOE_medium_range_tot_num 22 _Constraint_stat_list.NOE_long_range_tot_num 0 _Constraint_stat_list.NOE_unique_tot_num . _Constraint_stat_list.NOE_intraresidue_unique_tot_num . _Constraint_stat_list.NOE_sequential_unique_tot_num . _Constraint_stat_list.NOE_medium_range_unique_tot_num . _Constraint_stat_list.NOE_long_range_unique_tot_num . _Constraint_stat_list.NOE_unamb_intramol_tot_num . _Constraint_stat_list.NOE_unamb_intermol_tot_num . _Constraint_stat_list.NOE_ambig_intramol_tot_num . _Constraint_stat_list.NOE_ambig_intermol_tot_num . _Constraint_stat_list.NOE_interentity_tot_num . _Constraint_stat_list.NOE_other_tot_num 9 _Constraint_stat_list.ROE_tot_num . _Constraint_stat_list.ROE_intraresidue_tot_num . _Constraint_stat_list.ROE_sequential_tot_num . _Constraint_stat_list.ROE_medium_range_tot_num . _Constraint_stat_list.ROE_long_range_tot_num . _Constraint_stat_list.ROE_unambig_intramol_tot_num . _Constraint_stat_list.ROE_unambig_intermol_tot_num . _Constraint_stat_list.ROE_ambig_intramol_tot_num . _Constraint_stat_list.ROE_ambig_intermol_tot_num . _Constraint_stat_list.ROE_other_tot_num . _Constraint_stat_list.RDC_HH_tot_num . _Constraint_stat_list.RDC_HNC_tot_num . _Constraint_stat_list.RDC_NH_tot_num . _Constraint_stat_list.RDC_CC_tot_num . _Constraint_stat_list.RDC_CN_i_1_tot_num . _Constraint_stat_list.RDC_CAHA_tot_num . _Constraint_stat_list.RDC_HNHA_tot_num . _Constraint_stat_list.RDC_HNHA_i_1_tot_num . _Constraint_stat_list.RDC_CAC_tot_num . _Constraint_stat_list.RDC_CAN_tot_num . _Constraint_stat_list.RDC_intraresidue_tot_num . _Constraint_stat_list.RDC_sequential_tot_num . _Constraint_stat_list.RDC_medium_range_tot_num . _Constraint_stat_list.RDC_long_range_tot_num . _Constraint_stat_list.RDC_other_tot_num . _Constraint_stat_list.RDC_unambig_intramol_tot_num . _Constraint_stat_list.RDC_unambig_intermol_tot_num . _Constraint_stat_list.RDC_ambig_intramol_tot_num . _Constraint_stat_list.RDC_ambig_intermol_tot_num . _Constraint_stat_list.RDC_intermol_tot_num . _Constraint_stat_list.Protein_phi_angle_tot_num . _Constraint_stat_list.Protein_psi_angle_tot_num . _Constraint_stat_list.Protein_chi_one_angle_tot_num . _Constraint_stat_list.Protein_other_angle_tot_num . _Constraint_stat_list.Protein_ambig_dihedral_tot_num . _Constraint_stat_list.Protein_other_tot_num . _Constraint_stat_list.NA_alpha_angle_tot_num . _Constraint_stat_list.NA_beta_angle_tot_num . _Constraint_stat_list.NA_gamma_angle_tot_num . _Constraint_stat_list.NA_delta_angle_tot_num . _Constraint_stat_list.NA_epsilon_angle_tot_num . _Constraint_stat_list.NA_chi_angle_tot_num . _Constraint_stat_list.NA_sugar_pucker_tot_num . _Constraint_stat_list.NA_other_angle_tot_num . _Constraint_stat_list.NA_amb_dihedral_angle_tot_num . _Constraint_stat_list.NA_other_tot_num . _Constraint_stat_list.H_bonds_constrained_tot_num . _Constraint_stat_list.Constr_def_H_bonds_tot_num . _Constraint_stat_list.SS_bonds_constrained_tot_num . _Constraint_stat_list.Constr_def_SS_bonds_tot_num . _Constraint_stat_list.Derived_coupling_const_tot_num . _Constraint_stat_list.Derived_CACB_chem_shift_tot_num . _Constraint_stat_list.Derived_1H_chem_shifts_tot_num . _Constraint_stat_list.Derived_photo_cidnps_tot_num . _Constraint_stat_list.Derived_paramag_relax_tot_num . _Constraint_stat_list.Assumed_distances_tot_num . _Constraint_stat_list.Assumed_angles_tot_num . _Constraint_stat_list.Constraints_per_residue_avg . _Constraint_stat_list.Constr_violations_per_residue_avg . _Constraint_stat_list.Dist_constr_violat_stat_calc_method . loop_ _Constraint_file.ID _Constraint_file.Constraint_filename _Constraint_file.Software_ID _Constraint_file.Software_label _Constraint_file.Software_name _Constraint_file.Block_ID _Constraint_file.Constraint_type _Constraint_file.Constraint_subtype _Constraint_file.Constraint_subsubtype _Constraint_file.Constraint_number _Constraint_file.Entry_ID _Constraint_file.Constraint_stat_list_ID 1 Apelin17_35C_jcoup.tbl 6 $X-PLOR_NIH . . 'coupling constant' . . 10 20029 1 2 Apelin17_35C_NOEs.tbl 6 $X-PLOR_NIH . . distance NOE . 285 20029 1 stop_ save_