data_16641 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16641 _Entry.Title ; RDC refined solution structure of the first SH3 domain of CD2AP ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-12-21 _Entry.Accession_date 2009-12-21 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _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 Jose-Luis 'Ortega Roldan' . A.J. . 16641 2 Ana Azuaga . I. . 16641 3 Nico 'van Nuland' . A.J. . 16641 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 . 'not applicable' 'not applicable' . 16641 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID protein . 16641 'SH3 domain' . 16641 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16641 RDCs 1 16641 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 114 16641 '15N chemical shifts' 60 16641 '1H chemical shifts' 120 16641 'residual dipolar couplings' 58 16641 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 . . 2011-07-01 2009-12-21 update BMRB 'update entry citation' 16641 1 . . 2011-05-04 2009-12-21 original author 'original release' 16641 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2J6K 'Entry containing initial coordinates refined in this molecular system' 16641 PDB 2J6O 'Entry containing initial coordinates refined in this molecular system' 16641 PDB 2KRM 'BMRB Entry Tracking System' 16641 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16641 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21519904 _Citation.Full_citation . _Citation.Title 'Solution structure, dynamics and thermodynamics of the three SH3 domains of CD2AP.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 50 _Citation.Journal_issue 2 _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 103 _Citation.Page_last 117 _Citation.Year 2011 _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 'Jose L Ortega' Roldan . . . 16641 1 2 Martin Blackledge . . . 16641 1 3 Nico 'van Nuland' . A.J. . 16641 1 4 Ana Azuaga . I. . 16641 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID CD2AP 16641 1 'SH3 domain' 16641 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16641 _Assembly.ID 1 _Assembly.Name 'CD2AP SH3-A monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'CD2AP SH3-A monomer' 1 $SH3-A A . yes native no no . . . 16641 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2J6K . . X-ray . 'initial structure refined in this study' . 16641 1 yes PDB 2J6O . . X-ray . 'initial structure refined in this study' . 16641 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SH3-A _Entity.Sf_category entity _Entity.Sf_framecode SH3-A _Entity.Entry_ID 16641 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SH3-A _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 ; VDYIVEYDYDAVHDDELTIR VGEIIRNVKKLQEEGWLEGE LNGRRGMFPDNFVKEIKRET E ; _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 61 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6755.5 _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 19447 . SH3A . . . . . 100.00 61 100.00 100.00 2.49e-34 . . . . 16641 1 2 no PDB 2J6F . "N-Terminal Sh3 Domain Of Cms (Cd2ap Human Homolog) Bound To Cbl-B Peptide" . . . . . 100.00 62 100.00 100.00 2.27e-34 . . . . 16641 1 3 no PDB 2J6K . "N-Terminal Sh3 Domain Of Cms (Cd2ap Human Homolog)" . . . . . 100.00 62 100.00 100.00 2.27e-34 . . . . 16641 1 4 no PDB 2J6O . "Atypical Polyproline Recognition By The Cms N-Terminal Sh3 Domain. Cms:cd2 Heterotrimer" . . . . . 100.00 62 100.00 100.00 2.27e-34 . . . . 16641 1 5 no PDB 2J7I . "Atypical Polyproline Recognition By The Cms N-Terminal Sh3 Domain. Cms:cd2 Heterodimer" . . . . . 100.00 62 100.00 100.00 2.27e-34 . . . . 16641 1 6 no PDB 2KRM . "Rdc Refined Solution Structure Of The First Sh3 Domain Of Cd2ap" . . . . . 93.44 57 100.00 100.00 1.73e-31 . . . . 16641 1 7 no PDB 2MCN . "Distinct Ubiquitin Binding Modes Exhibited By Sh3 Domains: Molecular Determinants And Functional Implications" . . . . . 93.44 57 100.00 100.00 1.73e-31 . . . . 16641 1 8 no PDB 4WCI . "Crystal Structure Of The 1st Sh3 Domain From Human Cd2ap (cms) In Complex With A Proline-rich Peptide (aa 378-393) From Human R" . . . . . 96.72 65 100.00 100.00 7.39e-33 . . . . 16641 1 9 no GB ELW65647 . "CD2-associated protein [Tupaia chinensis]" . . . . . 91.80 268 98.21 98.21 1.08e-28 . . . . 16641 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 2 VAL . 16641 1 2 3 ASP . 16641 1 3 4 TYR . 16641 1 4 5 ILE . 16641 1 5 6 VAL . 16641 1 6 7 GLU . 16641 1 7 8 TYR . 16641 1 8 9 ASP . 16641 1 9 10 TYR . 16641 1 10 11 ASP . 16641 1 11 12 ALA . 16641 1 12 13 VAL . 16641 1 13 14 HIS . 16641 1 14 15 ASP . 16641 1 15 16 ASP . 16641 1 16 17 GLU . 16641 1 17 18 LEU . 16641 1 18 19 THR . 16641 1 19 20 ILE . 16641 1 20 21 ARG . 16641 1 21 22 VAL . 16641 1 22 23 GLY . 16641 1 23 24 GLU . 16641 1 24 25 ILE . 16641 1 25 26 ILE . 16641 1 26 27 ARG . 16641 1 27 28 ASN . 16641 1 28 29 VAL . 16641 1 29 30 LYS . 16641 1 30 31 LYS . 16641 1 31 32 LEU . 16641 1 32 33 GLN . 16641 1 33 34 GLU . 16641 1 34 35 GLU . 16641 1 35 36 GLY . 16641 1 36 37 TRP . 16641 1 37 38 LEU . 16641 1 38 39 GLU . 16641 1 39 40 GLY . 16641 1 40 41 GLU . 16641 1 41 42 LEU . 16641 1 42 43 ASN . 16641 1 43 44 GLY . 16641 1 44 45 ARG . 16641 1 45 46 ARG . 16641 1 46 47 GLY . 16641 1 47 48 MET . 16641 1 48 49 PHE . 16641 1 49 50 PRO . 16641 1 50 51 ASP . 16641 1 51 52 ASN . 16641 1 52 53 PHE . 16641 1 53 54 VAL . 16641 1 54 55 LYS . 16641 1 55 56 GLU . 16641 1 56 57 ILE . 16641 1 57 58 LYS . 16641 1 58 59 ARG . 16641 1 59 60 GLU . 16641 1 60 61 THR . 16641 1 61 62 GLU . 16641 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 . VAL 1 1 16641 1 . ASP 2 2 16641 1 . TYR 3 3 16641 1 . ILE 4 4 16641 1 . VAL 5 5 16641 1 . GLU 6 6 16641 1 . TYR 7 7 16641 1 . ASP 8 8 16641 1 . TYR 9 9 16641 1 . ASP 10 10 16641 1 . ALA 11 11 16641 1 . VAL 12 12 16641 1 . HIS 13 13 16641 1 . ASP 14 14 16641 1 . ASP 15 15 16641 1 . GLU 16 16 16641 1 . LEU 17 17 16641 1 . THR 18 18 16641 1 . ILE 19 19 16641 1 . ARG 20 20 16641 1 . VAL 21 21 16641 1 . GLY 22 22 16641 1 . GLU 23 23 16641 1 . ILE 24 24 16641 1 . ILE 25 25 16641 1 . ARG 26 26 16641 1 . ASN 27 27 16641 1 . VAL 28 28 16641 1 . LYS 29 29 16641 1 . LYS 30 30 16641 1 . LEU 31 31 16641 1 . GLN 32 32 16641 1 . GLU 33 33 16641 1 . GLU 34 34 16641 1 . GLY 35 35 16641 1 . TRP 36 36 16641 1 . LEU 37 37 16641 1 . GLU 38 38 16641 1 . GLY 39 39 16641 1 . GLU 40 40 16641 1 . LEU 41 41 16641 1 . ASN 42 42 16641 1 . GLY 43 43 16641 1 . ARG 44 44 16641 1 . ARG 45 45 16641 1 . GLY 46 46 16641 1 . MET 47 47 16641 1 . PHE 48 48 16641 1 . PRO 49 49 16641 1 . ASP 50 50 16641 1 . ASN 51 51 16641 1 . PHE 52 52 16641 1 . VAL 53 53 16641 1 . LYS 54 54 16641 1 . GLU 55 55 16641 1 . ILE 56 56 16641 1 . LYS 57 57 16641 1 . ARG 58 58 16641 1 . GLU 59 59 16641 1 . THR 60 60 16641 1 . GLU 61 61 16641 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 16641 _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 $SH3-A . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 16641 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 16641 _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 $SH3-A . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pETM-11 . . . . . . 16641 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16641 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 SH3-A '[U-98% 13C; U-98% 15N]' . . 1 $SH3-A . . 1 . . mM . . . . 16641 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16641 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Partially aligned in a mixture of 5% Penta-ethyleneglycol monododecyl ether and hexanol. NaPi 50mM. DTT 1mM. pH 6.0' _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 SH3-A '[U-98% 15N]' . . 1 $SH3-A . . 1 . . mM . . . . 16641 2 2 'PEME:hexanol mixture' 'natural abundance' . . . . . . 5 . . % . . . . 16641 2 3 NaPi 'natural abundance' . . . . . . 50 . . mM . . . . 16641 2 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 16641 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16641 _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 'ionic strength' 0 . mM 16641 1 pH 6.0 . pH 16641 1 pressure 1 . atm 16641 1 temperature 298 . K 16641 1 stop_ save_ ############################ # Computer software used # ############################ save_SCULPTOR _Software.Sf_category software _Software.Sf_framecode SCULPTOR _Software.Entry_ID 16641 _Software.ID 1 _Software.Name SCULPTOR _Software.Version 'SCULPTOR-CNS 1.2' _Software.Details 'RDC refinement using SCULPTOR' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 16641 1 'Hus, Marion and Blackledge' . . 16641 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16641 1 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 16641 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Uniform NMR System' _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 16641 _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 'Uniform NMR System' . 600 . . . 16641 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 16641 _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_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16641 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16641 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16641 1 4 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16641 1 5 '2D 1H-15N HSQC IPAP' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16641 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16641 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 16641 _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 . . . . . . . . . 16641 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16641 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 16641 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16641 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _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-15N HSQC' . . . 16641 1 2 '3D CBCA(CO)NH' . . . 16641 1 3 '3D HNCACB' . . . 16641 1 4 '3D HBHA(CO)NH' . . . 16641 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 VAL H H 1 8.7700 0.015 . 1 . . . . 2 VAL HN . 16641 1 2 . 1 1 1 1 VAL HA H 1 4.3390 0.015 . 1 . . . . 2 VAL HA . 16641 1 3 . 1 1 1 1 VAL CA C 13 62.2300 0.05 . 1 . . . . 2 VAL CA . 16641 1 4 . 1 1 1 1 VAL CB C 13 32.9500 0.05 . 1 . . . . 2 VAL CB . 16641 1 5 . 1 1 1 1 VAL N N 15 120.1300 0.05 . 1 . . . . 2 VAL N . 16641 1 6 . 1 1 2 2 ASP H H 1 9.2100 0.015 . 1 . . . . 3 ASP HN . 16641 1 7 . 1 1 2 2 ASP HA H 1 4.7900 0.015 . 1 . . . . 3 ASP HA . 16641 1 8 . 1 1 2 2 ASP CA C 13 52.9900 0.05 . 1 . . . . 3 ASP CA . 16641 1 9 . 1 1 2 2 ASP CB C 13 43.5100 0.05 . 1 . . . . 3 ASP CB . 16641 1 10 . 1 1 2 2 ASP N N 15 128.7100 0.05 . 1 . . . . 3 ASP N . 16641 1 11 . 1 1 3 3 TYR H H 1 9.3500 0.015 . 1 . . . . 4 TYR HN . 16641 1 12 . 1 1 3 3 TYR HA H 1 4.2210 0.015 . 1 . . . . 4 TYR HA . 16641 1 13 . 1 1 3 3 TYR CA C 13 56.3700 0.05 . 1 . . . . 4 TYR CA . 16641 1 14 . 1 1 3 3 TYR CB C 13 43.0500 0.05 . 1 . . . . 4 TYR CB . 16641 1 15 . 1 1 3 3 TYR N N 15 120.2700 0.05 . 1 . . . . 4 TYR N . 16641 1 16 . 1 1 4 4 ILE H H 1 9.4300 0.015 . 1 . . . . 5 ILE HN . 16641 1 17 . 1 1 4 4 ILE HA H 1 4.2840 0.015 . 1 . . . . 5 ILE HA . 16641 1 18 . 1 1 4 4 ILE CA C 13 58.0000 0.05 . 1 . . . . 5 ILE CA . 16641 1 19 . 1 1 4 4 ILE CB C 13 41.9100 0.05 . 1 . . . . 5 ILE CB . 16641 1 20 . 1 1 4 4 ILE N N 15 119.4300 0.05 . 1 . . . . 5 ILE N . 16641 1 21 . 1 1 5 5 VAL H H 1 8.5300 0.015 . 1 . . . . 6 VAL HN . 16641 1 22 . 1 1 5 5 VAL HA H 1 4.0480 0.015 . 1 . . . . 6 VAL HA . 16641 1 23 . 1 1 5 5 VAL CA C 13 63.7200 0.05 . 1 . . . . 6 VAL CA . 16641 1 24 . 1 1 5 5 VAL CB C 13 31.8600 0.05 . 1 . . . . 6 VAL CB . 16641 1 25 . 1 1 5 5 VAL N N 15 126.1800 0.05 . 1 . . . . 6 VAL N . 16641 1 26 . 1 1 6 6 GLU H H 1 9.2200 0.015 . 1 . . . . 7 GLU HN . 16641 1 27 . 1 1 6 6 GLU HA H 1 4.2810 0.015 . 1 . . . . 7 GLU HA . 16641 1 28 . 1 1 6 6 GLU CA C 13 57.0700 0.05 . 1 . . . . 7 GLU CA . 16641 1 29 . 1 1 6 6 GLU CB C 13 32.4400 0.05 . 1 . . . . 7 GLU CB . 16641 1 30 . 1 1 6 6 GLU N N 15 129.5500 0.05 . 1 . . . . 7 GLU N . 16641 1 31 . 1 1 7 7 TYR H H 1 8.4000 0.015 . 1 . . . . 8 TYR HN . 16641 1 32 . 1 1 7 7 TYR HA H 1 4.4940 0.015 . 1 . . . . 8 TYR HA . 16641 1 33 . 1 1 7 7 TYR CA C 13 52.6500 0.05 . 1 . . . . 8 TYR CA . 16641 1 34 . 1 1 7 7 TYR CB C 13 45.8300 0.05 . 1 . . . . 8 TYR CB . 16641 1 35 . 1 1 7 7 TYR N N 15 122.8000 0.05 . 1 . . . . 8 TYR N . 16641 1 36 . 1 1 8 8 ASP H H 1 8.7900 0.015 . 1 . . . . 9 ASP HN . 16641 1 37 . 1 1 8 8 ASP HA H 1 4.5800 0.015 . 1 . . . . 9 ASP HA . 16641 1 38 . 1 1 8 8 ASP CA C 13 54.8300 0.05 . 1 . . . . 9 ASP CA . 16641 1 39 . 1 1 8 8 ASP CB C 13 37.0300 0.05 . 1 . . . . 9 ASP CB . 16641 1 40 . 1 1 8 8 ASP N N 15 117.1800 0.05 . 1 . . . . 9 ASP N . 16641 1 41 . 1 1 9 9 TYR H H 1 8.6100 0.015 . 1 . . . . 10 TYR HN . 16641 1 42 . 1 1 9 9 TYR HA H 1 4.5150 0.015 . 1 . . . . 10 TYR HA . 16641 1 43 . 1 1 9 9 TYR CA C 13 55.1400 0.05 . 1 . . . . 10 TYR CA . 16641 1 44 . 1 1 9 9 TYR CB C 13 37.3800 0.05 . 1 . . . . 10 TYR CB . 16641 1 45 . 1 1 9 9 TYR N N 15 116.1900 0.05 . 1 . . . . 10 TYR N . 16641 1 46 . 1 1 10 10 ASP H H 1 7.4100 0.015 . 1 . . . . 11 ASP HN . 16641 1 47 . 1 1 10 10 ASP HA H 1 4.8040 0.015 . 1 . . . . 11 ASP HA . 16641 1 48 . 1 1 10 10 ASP CA C 13 52.5400 0.05 . 1 . . . . 11 ASP CA . 16641 1 49 . 1 1 10 10 ASP CB C 13 41.6900 0.05 . 1 . . . . 11 ASP CB . 16641 1 50 . 1 1 10 10 ASP N N 15 127.5800 0.05 . 1 . . . . 11 ASP N . 16641 1 51 . 1 1 11 11 ALA H H 1 7.7800 0.015 . 1 . . . . 12 ALA HN . 16641 1 52 . 1 1 11 11 ALA CA C 13 52.9300 0.05 . 1 . . . . 12 ALA CA . 16641 1 53 . 1 1 11 11 ALA CB C 13 20.8200 0.05 . 1 . . . . 12 ALA CB . 16641 1 54 . 1 1 11 11 ALA N N 15 123.2300 0.05 . 1 . . . . 12 ALA N . 16641 1 55 . 1 1 12 12 VAL H H 1 8.7700 0.015 . 1 . . . . 13 VAL HN . 16641 1 56 . 1 1 12 12 VAL HA H 1 4.0130 0.015 . 1 . . . . 13 VAL HA . 16641 1 57 . 1 1 12 12 VAL CA C 13 62.2300 0.05 . 1 . . . . 13 VAL CA . 16641 1 58 . 1 1 12 12 VAL CB C 13 32.9500 0.05 . 1 . . . . 13 VAL CB . 16641 1 59 . 1 1 12 12 VAL N N 15 120.1300 0.05 . 1 . . . . 13 VAL N . 16641 1 60 . 1 1 13 13 HIS H H 1 7.1200 0.015 . 1 . . . . 14 HIS HN . 16641 1 61 . 1 1 13 13 HIS HA H 1 4.9060 0.015 . 1 . . . . 14 HIS HA . 16641 1 62 . 1 1 13 13 HIS CA C 13 53.9200 0.05 . 1 . . . . 14 HIS CA . 16641 1 63 . 1 1 13 13 HIS CB C 13 32.4100 0.05 . 1 . . . . 14 HIS CB . 16641 1 64 . 1 1 13 13 HIS N N 15 114.5100 0.05 . 1 . . . . 14 HIS N . 16641 1 65 . 1 1 14 14 ASP H H 1 8.8100 0.015 . 1 . . . . 15 ASP HN . 16641 1 66 . 1 1 14 14 ASP HA H 1 4.4290 0.015 . 1 . . . . 15 ASP HA . 16641 1 67 . 1 1 14 14 ASP CA C 13 57.0000 0.05 . 1 . . . . 15 ASP CA . 16641 1 68 . 1 1 14 14 ASP CB C 13 40.6400 0.05 . 1 . . . . 15 ASP CB . 16641 1 69 . 1 1 14 14 ASP N N 15 120.4100 0.05 . 1 . . . . 15 ASP N . 16641 1 70 . 1 1 15 15 ASP H H 1 8.3900 0.015 . 1 . . . . 16 ASP HN . 16641 1 71 . 1 1 15 15 ASP HA H 1 4.6890 0.015 . 1 . . . . 16 ASP HA . 16641 1 72 . 1 1 15 15 ASP CA C 13 53.4600 0.05 . 1 . . . . 16 ASP CA . 16641 1 73 . 1 1 15 15 ASP CB C 13 39.3400 0.05 . 1 . . . . 16 ASP CB . 16641 1 74 . 1 1 15 15 ASP N N 15 115.2100 0.05 . 1 . . . . 16 ASP N . 16641 1 75 . 1 1 16 16 GLU H H 1 7.7000 0.015 . 1 . . . . 17 GLU HN . 16641 1 76 . 1 1 16 16 GLU HA H 1 4.2330 0.015 . 1 . . . . 17 GLU HA . 16641 1 77 . 1 1 16 16 GLU CA C 13 54.7000 0.05 . 1 . . . . 17 GLU CA . 16641 1 78 . 1 1 16 16 GLU CB C 13 32.8600 0.05 . 1 . . . . 17 GLU CB . 16641 1 79 . 1 1 16 16 GLU N N 15 119.0100 0.05 . 1 . . . . 17 GLU N . 16641 1 80 . 1 1 17 17 LEU H H 1 8.8500 0.015 . 1 . . . . 18 LEU HN . 16641 1 81 . 1 1 17 17 LEU HA H 1 4.5850 0.015 . 1 . . . . 18 LEU HA . 16641 1 82 . 1 1 17 17 LEU CA C 13 53.7300 0.05 . 1 . . . . 18 LEU CA . 16641 1 83 . 1 1 17 17 LEU CB C 13 45.2000 0.05 . 1 . . . . 18 LEU CB . 16641 1 84 . 1 1 17 17 LEU N N 15 120.5500 0.05 . 1 . . . . 18 LEU N . 16641 1 85 . 1 1 18 18 THR H H 1 7.5000 0.015 . 1 . . . . 19 THR HN . 16641 1 86 . 1 1 18 18 THR CA C 13 62.8500 0.05 . 1 . . . . 19 THR CA . 16641 1 87 . 1 1 18 18 THR CB C 13 70.0900 0.05 . 1 . . . . 19 THR CB . 16641 1 88 . 1 1 18 18 THR N N 15 117.6000 0.05 . 1 . . . . 19 THR N . 16641 1 89 . 1 1 19 19 ILE H H 1 9.2400 0.015 . 1 . . . . 20 ILE HN . 16641 1 90 . 1 1 19 19 ILE CA C 13 59.8100 0.05 . 1 . . . . 20 ILE CA . 16641 1 91 . 1 1 19 19 ILE CB C 13 40.6300 0.05 . 1 . . . . 20 ILE CB . 16641 1 92 . 1 1 19 19 ILE N N 15 121.5400 0.05 . 1 . . . . 20 ILE N . 16641 1 93 . 1 1 20 20 ARG H H 1 8.8900 0.015 . 1 . . . . 21 ARG HN . 16641 1 94 . 1 1 20 20 ARG HA H 1 4.3960 0.015 . 1 . . . . 21 ARG HA . 16641 1 95 . 1 1 20 20 ARG CA C 13 52.0800 0.05 . 1 . . . . 21 ARG CA . 16641 1 96 . 1 1 20 20 ARG CB C 13 33.3200 0.05 . 1 . . . . 21 ARG CB . 16641 1 97 . 1 1 20 20 ARG N N 15 124.9100 0.05 . 1 . . . . 21 ARG N . 16641 1 98 . 1 1 21 21 VAL H H 1 8.0100 0.015 . 1 . . . . 22 VAL HN . 16641 1 99 . 1 1 21 21 VAL HA H 1 4.7830 0.015 . 1 . . . . 22 VAL HA . 16641 1 100 . 1 1 21 21 VAL CA C 13 65.2700 0.05 . 1 . . . . 22 VAL CA . 16641 1 101 . 1 1 21 21 VAL CB C 13 32.0600 0.05 . 1 . . . . 22 VAL CB . 16641 1 102 . 1 1 21 21 VAL N N 15 118.3000 0.05 . 1 . . . . 22 VAL N . 16641 1 103 . 1 1 22 22 GLY H H 1 8.7100 0.015 . 1 . . . . 23 GLY HN . 16641 1 104 . 1 1 22 22 GLY HA2 H 1 4.3570 0.015 . 2 . . . . 23 GLY HA1 . 16641 1 105 . 1 1 22 22 GLY HA3 H 1 3.4670 0.015 . 2 . . . . 23 GLY HA2 . 16641 1 106 . 1 1 22 22 GLY CA C 13 44.7100 0.05 . 1 . . . . 23 GLY CA . 16641 1 107 . 1 1 22 22 GLY N N 15 114.6500 0.05 . 1 . . . . 23 GLY N . 16641 1 108 . 1 1 23 23 GLU H H 1 8.1100 0.015 . 1 . . . . 24 GLU HN . 16641 1 109 . 1 1 23 23 GLU HA H 1 4.1440 0.015 . 1 . . . . 24 GLU HA . 16641 1 110 . 1 1 23 23 GLU CA C 13 57.6000 0.05 . 1 . . . . 24 GLU CA . 16641 1 111 . 1 1 23 23 GLU CB C 13 30.2000 0.05 . 1 . . . . 24 GLU CB . 16641 1 112 . 1 1 23 23 GLU N N 15 119.9900 0.05 . 1 . . . . 24 GLU N . 16641 1 113 . 1 1 24 24 ILE H H 1 8.0000 0.015 . 1 . . . . 25 ILE HN . 16641 1 114 . 1 1 24 24 ILE HA H 1 4.7960 0.015 . 1 . . . . 25 ILE HA . 16641 1 115 . 1 1 24 24 ILE CA C 13 59.5900 0.05 . 1 . . . . 25 ILE CA . 16641 1 116 . 1 1 24 24 ILE CB C 13 39.1500 0.05 . 1 . . . . 25 ILE CB . 16641 1 117 . 1 1 24 24 ILE N N 15 119.4300 0.05 . 1 . . . . 25 ILE N . 16641 1 118 . 1 1 25 25 ILE H H 1 9.3500 0.015 . 1 . . . . 26 ILE HN . 16641 1 119 . 1 1 25 25 ILE HA H 1 4.2150 0.015 . 1 . . . . 26 ILE HA . 16641 1 120 . 1 1 25 25 ILE CA C 13 59.6900 0.05 . 1 . . . . 26 ILE CA . 16641 1 121 . 1 1 25 25 ILE CB C 13 38.7800 0.05 . 1 . . . . 26 ILE CB . 16641 1 122 . 1 1 25 25 ILE N N 15 128.2900 0.05 . 1 . . . . 26 ILE N . 16641 1 123 . 1 1 26 26 ARG H H 1 8.7100 0.015 . 1 . . . . 27 ARG HN . 16641 1 124 . 1 1 26 26 ARG HA H 1 4.2570 0.015 . 1 . . . . 27 ARG HA . 16641 1 125 . 1 1 26 26 ARG CA C 13 54.5300 0.05 . 1 . . . . 27 ARG CA . 16641 1 126 . 1 1 26 26 ARG CB C 13 33.4300 0.05 . 1 . . . . 27 ARG CB . 16641 1 127 . 1 1 26 26 ARG N N 15 123.7900 0.05 . 1 . . . . 27 ARG N . 16641 1 128 . 1 1 27 27 ASN H H 1 8.6300 0.015 . 1 . . . . 28 ASN HN . 16641 1 129 . 1 1 27 27 ASN HA H 1 4.4740 0.015 . 1 . . . . 28 ASN HA . 16641 1 130 . 1 1 27 27 ASN CA C 13 54.2400 0.05 . 1 . . . . 28 ASN CA . 16641 1 131 . 1 1 27 27 ASN CB C 13 36.5600 0.05 . 1 . . . . 28 ASN CB . 16641 1 132 . 1 1 27 27 ASN N N 15 117.4600 0.05 . 1 . . . . 28 ASN N . 16641 1 133 . 1 1 28 28 VAL H H 1 8.6300 0.015 . 1 . . . . 29 VAL HN . 16641 1 134 . 1 1 28 28 VAL HA H 1 3.9580 0.015 . 1 . . . . 29 VAL HA . 16641 1 135 . 1 1 28 28 VAL CA C 13 62.6300 0.05 . 1 . . . . 29 VAL CA . 16641 1 136 . 1 1 28 28 VAL CB C 13 32.5800 0.05 . 1 . . . . 29 VAL CB . 16641 1 137 . 1 1 28 28 VAL N N 15 120.5500 0.05 . 1 . . . . 29 VAL N . 16641 1 138 . 1 1 29 29 LYS H H 1 9.3900 0.015 . 1 . . . . 30 LYS HN . 16641 1 139 . 1 1 29 29 LYS HA H 1 4.7160 0.015 . 1 . . . . 30 LYS HA . 16641 1 140 . 1 1 29 29 LYS CA C 13 54.3000 0.05 . 1 . . . . 30 LYS CA . 16641 1 141 . 1 1 29 29 LYS CB C 13 36.6300 0.05 . 1 . . . . 30 LYS CB . 16641 1 142 . 1 1 29 29 LYS N N 15 127.4400 0.05 . 1 . . . . 30 LYS N . 16641 1 143 . 1 1 30 30 LYS H H 1 8.4700 0.015 . 1 . . . . 31 LYS HN . 16641 1 144 . 1 1 30 30 LYS HA H 1 4.3370 0.015 . 1 . . . . 31 LYS HA . 16641 1 145 . 1 1 30 30 LYS CA C 13 56.7700 0.05 . 1 . . . . 31 LYS CA . 16641 1 146 . 1 1 30 30 LYS CB C 13 33.1100 0.05 . 1 . . . . 31 LYS CB . 16641 1 147 . 1 1 30 30 LYS N N 15 121.8200 0.05 . 1 . . . . 31 LYS N . 16641 1 148 . 1 1 31 31 LEU H H 1 7.6200 0.015 . 1 . . . . 32 LEU HN . 16641 1 149 . 1 1 31 31 LEU HA H 1 4.5850 0.015 . 1 . . . . 32 LEU HA . 16641 1 150 . 1 1 31 31 LEU CA C 13 53.6500 0.05 . 1 . . . . 32 LEU CA . 16641 1 151 . 1 1 31 31 LEU CB C 13 42.7400 0.05 . 1 . . . . 32 LEU CB . 16641 1 152 . 1 1 31 31 LEU N N 15 123.7900 0.05 . 1 . . . . 32 LEU N . 16641 1 153 . 1 1 32 32 GLN H H 1 8.3900 0.015 . 1 . . . . 33 GLN HN . 16641 1 154 . 1 1 32 32 GLN HA H 1 4.0320 0.015 . 1 . . . . 33 GLN HA . 16641 1 155 . 1 1 32 32 GLN CA C 13 57.7400 0.05 . 1 . . . . 33 GLN CA . 16641 1 156 . 1 1 32 32 GLN CB C 13 28.7400 0.05 . 1 . . . . 33 GLN CB . 16641 1 157 . 1 1 32 32 GLN N N 15 118.3000 0.05 . 1 . . . . 33 GLN N . 16641 1 158 . 1 1 33 33 GLU H H 1 7.4700 0.015 . 1 . . . . 34 GLU HN . 16641 1 159 . 1 1 33 33 GLU HA H 1 4.2290 0.015 . 1 . . . . 34 GLU HA . 16641 1 160 . 1 1 33 33 GLU CA C 13 56.1900 0.05 . 1 . . . . 34 GLU CA . 16641 1 161 . 1 1 33 33 GLU CB C 13 29.3300 0.05 . 1 . . . . 34 GLU CB . 16641 1 162 . 1 1 33 33 GLU N N 15 119.0100 0.05 . 1 . . . . 34 GLU N . 16641 1 163 . 1 1 34 34 GLU H H 1 8.3900 0.015 . 1 . . . . 35 GLU HN . 16641 1 164 . 1 1 34 34 GLU HA H 1 4.0870 0.015 . 1 . . . . 35 GLU HA . 16641 1 165 . 1 1 34 34 GLU CA C 13 57.8200 0.05 . 1 . . . . 35 GLU CA . 16641 1 166 . 1 1 34 34 GLU CB C 13 29.7000 0.05 . 1 . . . . 35 GLU CB . 16641 1 167 . 1 1 34 34 GLU N N 15 125.3300 0.05 . 1 . . . . 35 GLU N . 16641 1 168 . 1 1 35 35 GLY H H 1 8.5300 0.015 . 1 . . . . 36 GLY HN . 16641 1 169 . 1 1 35 35 GLY HA2 H 1 4.0920 0.015 . 2 . . . . 36 GLY HA1 . 16641 1 170 . 1 1 35 35 GLY HA3 H 1 3.6710 0.015 . 2 . . . . 36 GLY HA2 . 16641 1 171 . 1 1 35 35 GLY CA C 13 45.1200 0.05 . 1 . . . . 36 GLY CA . 16641 1 172 . 1 1 35 35 GLY N N 15 111.4100 0.05 . 1 . . . . 36 GLY N . 16641 1 173 . 1 1 36 36 TRP H H 1 7.6100 0.015 . 1 . . . . 37 TRP HN . 16641 1 174 . 1 1 36 36 TRP HA H 1 4.7300 0.015 . 1 . . . . 37 TRP HA . 16641 1 175 . 1 1 36 36 TRP CA C 13 57.0000 0.05 . 1 . . . . 37 TRP CA . 16641 1 176 . 1 1 36 36 TRP CB C 13 32.6100 0.05 . 1 . . . . 37 TRP CB . 16641 1 177 . 1 1 36 36 TRP N N 15 119.8500 0.05 . 1 . . . . 37 TRP N . 16641 1 178 . 1 1 37 37 LEU H H 1 8.4000 0.015 . 1 . . . . 38 LEU HN . 16641 1 179 . 1 1 37 37 LEU HA H 1 4.6590 0.015 . 1 . . . . 38 LEU HA . 16641 1 180 . 1 1 37 37 LEU CA C 13 52.6500 0.05 . 1 . . . . 38 LEU CA . 16641 1 181 . 1 1 37 37 LEU CB C 13 45.8300 0.05 . 1 . . . . 38 LEU CB . 16641 1 182 . 1 1 37 37 LEU N N 15 122.8000 0.05 . 1 . . . . 38 LEU N . 16641 1 183 . 1 1 38 38 GLU H H 1 8.3900 0.015 . 1 . . . . 39 GLU HN . 16641 1 184 . 1 1 38 38 GLU HA H 1 4.2110 0.015 . 1 . . . . 39 GLU HA . 16641 1 185 . 1 1 38 38 GLU CA C 13 54.0200 0.05 . 1 . . . . 39 GLU CA . 16641 1 186 . 1 1 38 38 GLU CB C 13 34.7800 0.05 . 1 . . . . 39 GLU CB . 16641 1 187 . 1 1 38 38 GLU N N 15 117.3200 0.05 . 1 . . . . 39 GLU N . 16641 1 188 . 1 1 39 39 GLY H H 1 8.7500 0.015 . 1 . . . . 40 GLY HN . 16641 1 189 . 1 1 39 39 GLY HA2 H 1 4.5120 0.015 . 2 . . . . 40 GLY HA1 . 16641 1 190 . 1 1 39 39 GLY HA3 H 1 3.8430 0.015 . 2 . . . . 40 GLY HA2 . 16641 1 191 . 1 1 39 39 GLY CA C 13 45.9100 0.05 . 1 . . . . 40 GLY CA . 16641 1 192 . 1 1 39 39 GLY N N 15 110.5700 0.05 . 1 . . . . 40 GLY N . 16641 1 193 . 1 1 40 40 GLU H H 1 9.0200 0.015 . 1 . . . . 41 GLU HN . 16641 1 194 . 1 1 40 40 GLU HA H 1 4.2890 0.015 . 1 . . . . 41 GLU HA . 16641 1 195 . 1 1 40 40 GLU CA C 13 54.8800 0.05 . 1 . . . . 41 GLU CA . 16641 1 196 . 1 1 40 40 GLU CB C 13 32.5900 0.05 . 1 . . . . 41 GLU CB . 16641 1 197 . 1 1 40 40 GLU N N 15 118.8700 0.05 . 1 . . . . 41 GLU N . 16641 1 198 . 1 1 41 41 LEU H H 1 9.0300 0.015 . 1 . . . . 42 LEU HN . 16641 1 199 . 1 1 41 41 LEU HA H 1 4.7050 0.015 . 1 . . . . 42 LEU HA . 16641 1 200 . 1 1 41 41 LEU CA C 13 54.6800 0.05 . 1 . . . . 42 LEU CA . 16641 1 201 . 1 1 41 41 LEU CB C 13 46.7600 0.05 . 1 . . . . 42 LEU CB . 16641 1 202 . 1 1 41 41 LEU N N 15 127.4400 0.05 . 1 . . . . 42 LEU N . 16641 1 203 . 1 1 42 42 ASN H H 1 9.5900 0.015 . 1 . . . . 43 ASN HN . 16641 1 204 . 1 1 42 42 ASN HA H 1 4.4170 0.015 . 1 . . . . 43 ASN HA . 16641 1 205 . 1 1 42 42 ASN CA C 13 54.4400 0.05 . 1 . . . . 43 ASN CA . 16641 1 206 . 1 1 42 42 ASN CB C 13 37.5100 0.05 . 1 . . . . 43 ASN CB . 16641 1 207 . 1 1 42 42 ASN N N 15 126.7400 0.05 . 1 . . . . 43 ASN N . 16641 1 208 . 1 1 43 43 GLY H H 1 8.9900 0.015 . 1 . . . . 44 GLY HN . 16641 1 209 . 1 1 43 43 GLY HA2 H 1 4.1750 0.015 . 2 . . . . 44 GLY HA1 . 16641 1 210 . 1 1 43 43 GLY HA3 H 1 3.6340 0.015 . 2 . . . . 44 GLY HA2 . 16641 1 211 . 1 1 43 43 GLY CA C 13 45.5700 0.05 . 1 . . . . 44 GLY CA . 16641 1 212 . 1 1 43 43 GLY N N 15 104.1000 0.05 . 1 . . . . 44 GLY N . 16641 1 213 . 1 1 44 44 ARG H H 1 7.7400 0.015 . 1 . . . . 45 ARG HN . 16641 1 214 . 1 1 44 44 ARG HA H 1 4.7150 0.015 . 1 . . . . 45 ARG HA . 16641 1 215 . 1 1 44 44 ARG CA C 13 54.6000 0.05 . 1 . . . . 45 ARG CA . 16641 1 216 . 1 1 44 44 ARG CB C 13 33.1100 0.05 . 1 . . . . 45 ARG CB . 16641 1 217 . 1 1 44 44 ARG N N 15 120.2700 0.05 . 1 . . . . 45 ARG N . 16641 1 218 . 1 1 45 45 ARG H H 1 8.5800 0.015 . 1 . . . . 46 ARG HN . 16641 1 219 . 1 1 45 45 ARG HA H 1 4.5490 0.015 . 1 . . . . 46 ARG HA . 16641 1 220 . 1 1 45 45 ARG CA C 13 54.4700 0.05 . 1 . . . . 46 ARG CA . 16641 1 221 . 1 1 45 45 ARG CB C 13 32.5600 0.05 . 1 . . . . 46 ARG CB . 16641 1 222 . 1 1 45 45 ARG N N 15 121.9600 0.05 . 1 . . . . 46 ARG N . 16641 1 223 . 1 1 46 46 GLY H H 1 8.6800 0.015 . 1 . . . . 47 GLY HN . 16641 1 224 . 1 1 46 46 GLY HA2 H 1 4.1340 0.015 . 2 . . . . 47 GLY HA1 . 16641 1 225 . 1 1 46 46 GLY CA C 13 45.6800 0.05 . 1 . . . . 47 GLY CA . 16641 1 226 . 1 1 46 46 GLY N N 15 109.7300 0.05 . 1 . . . . 47 GLY N . 16641 1 227 . 1 1 47 47 MET H H 1 8.7900 0.015 . 1 . . . . 48 MET HN . 16641 1 228 . 1 1 47 47 MET HA H 1 3.9600 0.015 . 1 . . . . 48 MET HA . 16641 1 229 . 1 1 47 47 MET CA C 13 54.8300 0.05 . 1 . . . . 48 MET CA . 16641 1 230 . 1 1 47 47 MET CB C 13 37.0300 0.05 . 1 . . . . 48 MET CB . 16641 1 231 . 1 1 47 47 MET N N 15 117.1800 0.05 . 1 . . . . 48 MET N . 16641 1 232 . 1 1 48 48 PHE H H 1 8.6100 0.015 . 1 . . . . 49 PHE HN . 16641 1 233 . 1 1 48 48 PHE CA C 13 55.1400 0.05 . 1 . . . . 49 PHE CA . 16641 1 234 . 1 1 48 48 PHE CB C 13 37.3800 0.05 . 1 . . . . 49 PHE CB . 16641 1 235 . 1 1 48 48 PHE N N 15 116.1900 0.05 . 1 . . . . 49 PHE N . 16641 1 236 . 1 1 49 49 PRO HA H 1 4.7780 0.015 . 1 . . . . 50 PRO HA . 16641 1 237 . 1 1 50 50 ASP H H 1 7.9200 0.015 . 1 . . . . 51 ASP HN . 16641 1 238 . 1 1 50 50 ASP HA H 1 4.8880 0.015 . 1 . . . . 51 ASP HA . 16641 1 239 . 1 1 50 50 ASP CA C 13 55.4100 0.05 . 1 . . . . 51 ASP CA . 16641 1 240 . 1 1 50 50 ASP CB C 13 40.5700 0.05 . 1 . . . . 51 ASP CB . 16641 1 241 . 1 1 50 50 ASP N N 15 119.9900 0.05 . 1 . . . . 51 ASP N . 16641 1 242 . 1 1 51 51 ASN H H 1 8.2200 0.015 . 1 . . . . 52 ASN HN . 16641 1 243 . 1 1 51 51 ASN HA H 1 4.7100 0.015 . 1 . . . . 52 ASN HA . 16641 1 244 . 1 1 51 51 ASN CA C 13 53.7100 0.05 . 1 . . . . 52 ASN CA . 16641 1 245 . 1 1 51 51 ASN CB C 13 36.5200 0.05 . 1 . . . . 52 ASN CB . 16641 1 246 . 1 1 51 51 ASN N N 15 112.6800 0.05 . 1 . . . . 52 ASN N . 16641 1 247 . 1 1 52 52 PHE H H 1 7.4000 0.015 . 1 . . . . 53 PHE HN . 16641 1 248 . 1 1 52 52 PHE HA H 1 4.8420 0.015 . 1 . . . . 53 PHE HA . 16641 1 249 . 1 1 52 52 PHE CA C 13 58.0000 0.05 . 1 . . . . 53 PHE CA . 16641 1 250 . 1 1 52 52 PHE CB C 13 39.4800 0.05 . 1 . . . . 53 PHE CB . 16641 1 251 . 1 1 52 52 PHE N N 15 117.4600 0.05 . 1 . . . . 53 PHE N . 16641 1 252 . 1 1 53 53 VAL H H 1 7.3900 0.015 . 1 . . . . 54 VAL HN . 16641 1 253 . 1 1 53 53 VAL HA H 1 4.4030 0.015 . 1 . . . . 54 VAL HA . 16641 1 254 . 1 1 53 53 VAL CA C 13 59.2200 0.05 . 1 . . . . 54 VAL CA . 16641 1 255 . 1 1 53 53 VAL CB C 13 37.1200 0.05 . 1 . . . . 54 VAL CB . 16641 1 256 . 1 1 53 53 VAL N N 15 109.5900 0.05 . 1 . . . . 54 VAL N . 16641 1 257 . 1 1 54 54 LYS H H 1 9.1300 0.015 . 1 . . . . 55 LYS HN . 16641 1 258 . 1 1 54 54 LYS HA H 1 4.7070 0.015 . 1 . . . . 55 LYS HA . 16641 1 259 . 1 1 54 54 LYS CA C 13 54.9600 0.05 . 1 . . . . 55 LYS CA . 16641 1 260 . 1 1 54 54 LYS CB C 13 36.5000 0.05 . 1 . . . . 55 LYS CB . 16641 1 261 . 1 1 54 54 LYS N N 15 119.9900 0.05 . 1 . . . . 55 LYS N . 16641 1 262 . 1 1 55 55 GLU H H 1 8.6300 0.015 . 1 . . . . 56 GLU HN . 16641 1 263 . 1 1 55 55 GLU HA H 1 4.7210 0.015 . 1 . . . . 56 GLU HA . 16641 1 264 . 1 1 55 55 GLU CA C 13 57.0900 0.05 . 1 . . . . 56 GLU CA . 16641 1 265 . 1 1 55 55 GLU CB C 13 30.5800 0.05 . 1 . . . . 56 GLU CB . 16641 1 266 . 1 1 55 55 GLU N N 15 128.2900 0.05 . 1 . . . . 56 GLU N . 16641 1 267 . 1 1 56 56 ILE H H 1 8.4200 0.015 . 1 . . . . 57 ILE HN . 16641 1 268 . 1 1 56 56 ILE HA H 1 3.9750 0.015 . 1 . . . . 57 ILE HA . 16641 1 269 . 1 1 56 56 ILE CA C 13 61.6500 0.05 . 1 . . . . 57 ILE CA . 16641 1 270 . 1 1 56 56 ILE CB C 13 37.9500 0.05 . 1 . . . . 57 ILE CB . 16641 1 271 . 1 1 56 56 ILE N N 15 127.0200 0.05 . 1 . . . . 57 ILE N . 16641 1 272 . 1 1 57 57 LYS H H 1 8.3700 0.015 . 1 . . . . 58 LYS HN . 16641 1 273 . 1 1 57 57 LYS HA H 1 4.3980 0.015 . 1 . . . . 58 LYS HA . 16641 1 274 . 1 1 57 57 LYS CA C 13 55.6000 0.05 . 1 . . . . 58 LYS CA . 16641 1 275 . 1 1 57 57 LYS CB C 13 33.2600 0.05 . 1 . . . . 58 LYS CB . 16641 1 276 . 1 1 57 57 LYS N N 15 128.7100 0.05 . 1 . . . . 58 LYS N . 16641 1 277 . 1 1 58 58 ARG H H 1 8.5400 0.015 . 1 . . . . 59 ARG HN . 16641 1 278 . 1 1 58 58 ARG HA H 1 4.3770 0.015 . 1 . . . . 59 ARG HA . 16641 1 279 . 1 1 58 58 ARG CA C 13 55.8300 0.05 . 1 . . . . 59 ARG CA . 16641 1 280 . 1 1 58 58 ARG CB C 13 31.1900 0.05 . 1 . . . . 59 ARG CB . 16641 1 281 . 1 1 58 58 ARG N N 15 123.6500 0.05 . 1 . . . . 59 ARG N . 16641 1 282 . 1 1 59 59 GLU H H 1 8.6800 0.015 . 1 . . . . 60 GLU HN . 16641 1 283 . 1 1 59 59 GLU HA H 1 4.3410 0.015 . 1 . . . . 60 GLU HA . 16641 1 284 . 1 1 59 59 GLU CA C 13 56.9600 0.05 . 1 . . . . 60 GLU CA . 16641 1 285 . 1 1 59 59 GLU CB C 13 30.2600 0.05 . 1 . . . . 60 GLU CB . 16641 1 286 . 1 1 59 59 GLU N N 15 122.6600 0.05 . 1 . . . . 60 GLU N . 16641 1 287 . 1 1 60 60 THR H H 1 8.0900 0.015 . 1 . . . . 61 THR HN . 16641 1 288 . 1 1 60 60 THR HA H 1 4.3420 0.015 . 1 . . . . 61 THR HA . 16641 1 289 . 1 1 60 60 THR CA C 13 61.6100 0.05 . 1 . . . . 61 THR CA . 16641 1 290 . 1 1 60 60 THR N N 15 114.0900 0.05 . 1 . . . . 61 THR N . 16641 1 291 . 1 1 61 61 GLU H H 1 8.0300 0.015 . 1 . . . . 62 GLU HN . 16641 1 292 . 1 1 61 61 GLU CA C 13 58.1400 0.05 . 1 . . . . 62 GLU CA . 16641 1 293 . 1 1 61 61 GLU CB C 13 31.0800 0.05 . 1 . . . . 62 GLU CB . 16641 1 294 . 1 1 61 61 GLU N N 15 128.0100 0.05 . 1 . . . . 62 GLU N . 16641 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 16641 _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 600.25 _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 5 '2D 1H-15N HSQC IPAP' . . . 16641 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 DHN . 1 1 2 2 ASP H H 1 . . 1 1 2 2 ASP N N 15 . 43.707 . . 1.0 . . . . 3 ASP H . 3 ASP N 16641 1 2 DHN . 1 1 3 3 TYR H H 1 . . 1 1 3 3 TYR N N 15 . 3.677 . . 1.0 . . . . 4 TYR H . 4 TYR N 16641 1 3 DHN . 1 1 4 4 ILE H H 1 . . 1 1 4 4 ILE N N 15 . -10.600 . . 1.0 . . . . 5 ILE H . 5 ILE N 16641 1 4 DHN . 1 1 5 5 VAL H H 1 . . 1 1 5 5 VAL N N 15 . -22.408 . . 1.0 . . . . 6 VAL H . 6 VAL N 16641 1 5 DHN . 1 1 6 6 GLU H H 1 . . 1 1 6 6 GLU N N 15 . -2.368 . . 1.0 . . . . 7 GLU H . 7 GLU N 16641 1 6 DHN . 1 1 7 7 TYR H H 1 . . 1 1 7 7 TYR N N 15 . -24.576 . . 1.0 . . . . 8 TYR H . 8 TYR N 16641 1 7 DHN . 1 1 8 8 ASP H H 1 . . 1 1 8 8 ASP N N 15 . -30.010 . . 1.0 . . . . 9 ASP H . 9 ASP N 16641 1 8 DHN . 1 1 9 9 TYR H H 1 . . 1 1 9 9 TYR N N 15 . -23.359 . . 1.0 . . . . 10 TYR H . 10 TYR N 16641 1 9 DHN . 1 1 10 10 ASP H H 1 . . 1 1 10 10 ASP N N 15 . -31.157 . . 1.0 . . . . 11 ASP H . 11 ASP N 16641 1 10 DHN . 1 1 11 11 ALA H H 1 . . 1 1 11 11 ALA N N 15 . -8.433 . . 1.0 . . . . 12 ALA H . 12 ALA N 16641 1 11 DHN . 1 1 12 12 VAL H H 1 . . 1 1 12 12 VAL N N 15 . 15.806 . . 1.0 . . . . 13 VAL H . 13 VAL N 16641 1 12 DHN . 1 1 13 13 HIS H H 1 . . 1 1 13 13 HIS N N 15 . 36.548 . . 1.0 . . . . 14 HIS H . 14 HIS N 16641 1 13 DHN . 1 1 15 15 ASP H H 1 . . 1 1 15 15 ASP N N 15 . -0.268 . . 1.0 . . . . 16 ASP H . 16 ASP N 16641 1 14 DHN . 1 1 16 16 GLU H H 1 . . 1 1 16 16 GLU N N 15 . 37.227 . . 1.0 . . . . 17 GLU H . 17 GLU N 16641 1 15 DHN . 1 1 17 17 LEU H H 1 . . 1 1 17 17 LEU N N 15 . -2.802 . . 1.0 . . . . 18 LEU H . 18 LEU N 16641 1 16 DHN . 1 1 18 18 THR H H 1 . . 1 1 18 18 THR N N 15 . -27.812 . . 1.0 . . . . 19 THR H . 19 THR N 16641 1 17 DHN . 1 1 19 19 ILE H H 1 . . 1 1 19 19 ILE N N 15 . -17.934 . . 1.0 . . . . 20 ILE H . 20 ILE N 16641 1 18 DHN . 1 1 20 20 ARG H H 1 . . 1 1 20 20 ARG N N 15 . -23.505 . . 1.0 . . . . 21 ARG H . 21 ARG N 16641 1 19 DHN . 1 1 21 21 VAL H H 1 . . 1 1 21 21 VAL N N 15 . 4.981 . . 1.0 . . . . 22 VAL H . 22 VAL N 16641 1 20 DHN . 1 1 22 22 GLY H H 1 . . 1 1 22 22 GLY N N 15 . -9.965 . . 1.0 . . . . 23 GLY H . 23 GLY N 16641 1 21 DHN . 1 1 23 23 GLU H H 1 . . 1 1 23 23 GLU N N 15 . 7.104 . . 1.0 . . . . 24 GLU H . 24 GLU N 16641 1 22 DHN . 1 1 24 24 ILE H H 1 . . 1 1 24 24 ILE N N 15 . -16.870 . . 1.0 . . . . 25 ILE H . 25 ILE N 16641 1 23 DHN . 1 1 25 25 ILE H H 1 . . 1 1 25 25 ILE N N 15 . -8.691 . . 1.0 . . . . 26 ILE H . 26 ILE N 16641 1 24 DHN . 1 1 26 26 ARG H H 1 . . 1 1 26 26 ARG N N 15 . 22.548 . . 1.0 . . . . 27 ARG H . 27 ARG N 16641 1 25 DHN . 1 1 27 27 ASN H H 1 . . 1 1 27 27 ASN N N 15 . 39.854 . . 1.0 . . . . 28 ASN H . 28 ASN N 16641 1 26 DHN . 1 1 28 28 VAL H H 1 . . 1 1 28 28 VAL N N 15 . 31.254 . . 1.0 . . . . 29 VAL H . 29 VAL N 16641 1 27 DHN . 1 1 29 29 LYS H H 1 . . 1 1 29 29 LYS N N 15 . 28.740 . . 1.0 . . . . 30 LYS H . 30 LYS N 16641 1 28 DHN . 1 1 30 30 LYS H H 1 . . 1 1 30 30 LYS N N 15 . 16.553 . . 1.0 . . . . 31 LYS H . 31 LYS N 16641 1 29 DHN . 1 1 31 31 LEU H H 1 . . 1 1 31 31 LEU N N 15 . -25.611 . . 1.0 . . . . 32 LEU H . 32 LEU N 16641 1 30 DHN . 1 1 32 32 GLN H H 1 . . 1 1 32 32 GLN N N 15 . -0.835 . . 1.0 . . . . 33 GLN H . 33 GLN N 16641 1 31 DHN . 1 1 33 33 GLU H H 1 . . 1 1 33 33 GLU N N 15 . -16.426 . . 1.0 . . . . 34 GLU H . 34 GLU N 16641 1 32 DHN . 1 1 34 34 GLU H H 1 . . 1 1 34 34 GLU N N 15 . 7.622 . . 1.0 . . . . 35 GLU H . 35 GLU N 16641 1 33 DHN . 1 1 35 35 GLY H H 1 . . 1 1 35 35 GLY N N 15 . 26.943 . . 1.0 . . . . 36 GLY H . 36 GLY N 16641 1 34 DHN . 1 1 36 36 TRP H H 1 . . 1 1 36 36 TRP N N 15 . -5.313 . . 1.0 . . . . 37 TRP H . 37 TRP N 16641 1 35 DHN . 1 1 37 37 LEU H H 1 . . 1 1 37 37 LEU N N 15 . -0.431 . . 1.0 . . . . 38 LEU H . 38 LEU N 16641 1 36 DHN . 1 1 38 38 GLU H H 1 . . 1 1 38 38 GLU N N 15 . 35.668 . . 1.0 . . . . 39 GLU H . 39 GLU N 16641 1 37 DHN . 1 1 39 39 GLY H H 1 . . 1 1 39 39 GLY N N 15 . 35.864 . . 1.0 . . . . 40 GLY H . 40 GLY N 16641 1 38 DHN . 1 1 40 40 GLU H H 1 . . 1 1 40 40 GLU N N 15 . 40.239 . . 1.0 . . . . 41 GLU H . 41 GLU N 16641 1 39 DHN . 1 1 41 41 LEU H H 1 . . 1 1 41 41 LEU N N 15 . 32.421 . . 1.0 . . . . 42 LEU H . 42 LEU N 16641 1 40 DHN . 1 1 42 42 ASN H H 1 . . 1 1 42 42 ASN N N 15 . 41.055 . . 1.0 . . . . 43 ASN H . 43 ASN N 16641 1 41 DHN . 1 1 43 43 GLY H H 1 . . 1 1 43 43 GLY N N 15 . 32.139 . . 1.0 . . . . 44 GLY H . 44 GLY N 16641 1 42 DHN . 1 1 44 44 ARG H H 1 . . 1 1 44 44 ARG N N 15 . -8.022 . . 1.0 . . . . 45 ARG H . 45 ARG N 16641 1 43 DHN . 1 1 45 45 ARG H H 1 . . 1 1 45 45 ARG N N 15 . 5.723 . . 1.0 . . . . 46 ARG H . 46 ARG N 16641 1 44 DHN . 1 1 46 46 GLY H H 1 . . 1 1 46 46 GLY N N 15 . 42.700 . . 1.0 . . . . 47 GLY H . 47 GLY N 16641 1 45 DHN . 1 1 47 47 MET H H 1 . . 1 1 47 47 MET N N 15 . 39.429 . . 1.0 . . . . 48 MET H . 48 MET N 16641 1 46 DHN . 1 1 48 48 PHE H H 1 . . 1 1 48 48 PHE N N 15 . 13.911 . . 1.0 . . . . 49 PHE H . 49 PHE N 16641 1 47 DHN . 1 1 50 50 ASP H H 1 . . 1 1 50 50 ASP N N 15 . 9.262 . . 1.0 . . . . 51 ASP H . 51 ASP N 16641 1 48 DHN . 1 1 51 51 ASN H H 1 . . 1 1 51 51 ASN N N 15 . 35.005 . . 1.0 . . . . 52 ASN H . 52 ASN N 16641 1 49 DHN . 1 1 52 52 PHE H H 1 . . 1 1 52 52 PHE N N 15 . -14.453 . . 1.0 . . . . 53 PHE H . 53 PHE N 16641 1 50 DHN . 1 1 53 53 VAL H H 1 . . 1 1 53 53 VAL N N 15 . -5.839 . . 1.0 . . . . 54 VAL H . 54 VAL N 16641 1 51 DHN . 1 1 54 54 LYS H H 1 . . 1 1 54 54 LYS N N 15 . -15.732 . . 1.0 . . . . 55 LYS H . 55 LYS N 16641 1 52 DHN . 1 1 55 55 GLU H H 1 . . 1 1 55 55 GLU N N 15 . -20.074 . . 1.0 . . . . 56 GLU H . 56 GLU N 16641 1 53 DHN . 1 1 56 56 ILE H H 1 . . 1 1 56 56 ILE N N 15 . -5.893 . . 1.0 . . . . 57 ILE H . 57 ILE N 16641 1 54 DHN . 1 1 57 57 LYS H H 1 . . 1 1 57 57 LYS N N 15 . -26.714 . . 1.0 . . . . 58 LYS H . 58 LYS N 16641 1 55 DHN . 1 1 58 58 ARG H H 1 . . 1 1 58 58 ARG N N 15 . -6.850 . . 1.0 . . . . 59 ARG H . 59 ARG N 16641 1 56 DHN . 1 1 59 59 GLU H H 1 . . 1 1 59 59 GLU N N 15 . -7.730 . . 1.0 . . . . 60 GLU H . 60 GLU N 16641 1 57 DHN . 1 1 60 60 THR H H 1 . . 1 1 60 60 THR N N 15 . -4.781 . . 1.0 . . . . 61 THR H . 61 THR N 16641 1 58 DHN . 1 1 61 61 GLU H H 1 . . 1 1 61 61 GLU N N 15 . -1.904 . . 1.0 . . . . 62 GLU H . 62 GLU N 16641 1 stop_ save_