data_5338 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5338 _Entry.Title ; Integrin EGF-like module 3 from the beta-2 subunit ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-04-03 _Entry.Accession_date 2002-04-03 _Entry.Last_release_date 2002-04-03 _Entry.Original_release_date 2002-04-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 N. Beglova . . . . 5338 2 S. Blacklow . C. . . 5338 3 J. Takagi . . . . 5338 4 T. Springer . A. . . 5338 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5338 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 42 5338 '1H chemical shifts' 232 5338 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2002-04-08 . original BMRB . 5338 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5338 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11896403 _Citation.Full_citation . _Citation.Title ; Cysteine-rich module structure reveals a fulcrum for integrin rearrangement upon activation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 9 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 282 _Citation.Page_last 287 _Citation.Year 2002 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 N. Beglova . . . . 5338 1 2 S. Blacklow . C. . . 5338 1 3 J. Takagi . . . . 5338 1 4 T. Springer . A. . . 5338 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'EGF-like module' 5338 1 'beta-2 subunit' 5338 1 'cell adhesion' 5338 1 'cysteine-rich module' 5338 1 integrin 5338 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_IEGF-3 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_IEGF-3 _Assembly.Entry_ID 5338 _Assembly.ID 1 _Assembly.Name IEGF-3 _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5338 1 stop_ 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 IEGF-3 1 $IEGF-3 . . . native . . . . . 5338 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 2 2 SG . 1 . 1 CYS 25 25 SG . . . . . . . . . . . . 5338 1 2 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 23 23 SG . . . . . . . . . . . . 5338 1 3 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 28 28 SG . . . . . . . . . . . . 5338 1 4 disulfide single . 1 . 1 CYS 30 30 SG . 1 . 1 CYS 39 39 SG . . . . . . . . . . . . 5338 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 1L3Y . . . . . . 5338 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID IEGF-3 abbreviation 5338 1 IEGF-3 system 5338 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_IEGF-3 _Entity.Sf_category entity _Entity.Sf_framecode IEGF-3 _Entity.Entry_ID 5338 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name integrin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ECDTINCERYNGQVCGGPGR GLCFCGKCRCHPGFEGSACQ A ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 41 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . no PDB 1L3Y . 'Integrin Egf-Like Module 3 From The Beta-2 Subunit' . . . . . 100.00 41 100.00 100.00 5.16e-15 . . . . 5338 1 . no PDB 2P28 . 'Structure Of The Phe2 And Phe3 Fragments Of The Integrin Beta2 Subunit' . . . . . 97.56 217 100.00 100.00 2.69e-15 . . . . 5338 1 . no DBJ BAD96225 . 'integrin beta chain, beta 2 precursor variant [Homo sapiens]' . . . . . 97.56 769 100.00 100.00 5.16e-16 . . . . 5338 1 . no DBJ BAG53190 . 'unnamed protein product [Homo sapiens]' . . . . . 97.56 769 100.00 100.00 5.12e-16 . . . . 5338 1 . no DBJ BAG64523 . 'unnamed protein product [Homo sapiens]' . . . . . 97.56 700 100.00 100.00 4.79e-16 . . . . 5338 1 . no EMBL CAA45427 . 'integrin beta-2 subunit [Homo sapiens]' . . . . . 97.56 769 100.00 100.00 4.99e-16 . . . . 5338 1 . no EMBL CAA68266 . 'unnamed protein product [Homo sapiens]' . . . . . 97.56 761 100.00 100.00 5.20e-16 . . . . 5338 1 . no EMBL CAB90553 . 'cell surface adhesion glycoprotein (LFA-1/CR3/P150,959 beta subunit precursor) [Homo sapiens]' . . . . . 97.56 769 100.00 100.00 5.03e-16 . . . . 5338 1 . no GenBank AAA59490 . 'leukocyte adhesion protein beta-subunit precursor' . . . . . 97.56 769 100.00 100.00 4.99e-16 . . . . 5338 1 . no GenBank AAH05861 . 'ITGB2 protein [Homo sapiens]' . . . . . 97.56 769 100.00 100.00 4.99e-16 . . . . 5338 1 . no GenBank AAH21077 . 'ITGB2 protein [Homo sapiens]' . . . . . 97.56 758 100.00 100.00 5.38e-16 . . . . 5338 1 . no GenBank AAP88748 . ; integrin, beta 2 (antigen CD18 (p95), lymphocyte function-associated antigen 1; macrophage antigen 1 (mac-1) beta subunit) [synthetic construct] ; . . . . . 97.56 770 100.00 100.00 4.91e-16 . . . . 5338 1 . no GenBank AAQ14924 . 'leukocyte-associated molecule-1 beta subunit [Pan troglodytes]' . . . . . 97.56 769 100.00 100.00 5.12e-16 . . . . 5338 1 . no REF NP_000202 . 'integrin, beta 2 precursor [Homo sapiens]' . . . . . 97.56 769 100.00 100.00 5.03e-16 . . . . 5338 1 . no REF NP_001029294 . 'integrin, beta 2 [Pan troglodytes]' . . . . . 97.56 769 100.00 100.00 5.12e-16 . . . . 5338 1 . no REF NP_001120963 . 'integrin, beta 2 precursor [Homo sapiens]' . . . . . 97.56 769 100.00 100.00 5.03e-16 . . . . 5338 1 . no SWISS-PROT P05107 . ; Integrin beta-2 precursor (Cell surface adhesion glycoproteins LFA-1/CR3/p150,95 subunit beta) (Complement receptor C3 subunit beta) (CD18 antigen) ; . . . . . 97.56 769 100.00 100.00 5.03e-16 . . . . 5338 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID integrin abbreviation 5338 1 integrin common 5338 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 . GLU . 5338 1 2 . CYS . 5338 1 3 . ASP . 5338 1 4 . THR . 5338 1 5 . ILE . 5338 1 6 . ASN . 5338 1 7 . CYS . 5338 1 8 . GLU . 5338 1 9 . ARG . 5338 1 10 . TYR . 5338 1 11 . ASN . 5338 1 12 . GLY . 5338 1 13 . GLN . 5338 1 14 . VAL . 5338 1 15 . CYS . 5338 1 16 . GLY . 5338 1 17 . GLY . 5338 1 18 . PRO . 5338 1 19 . GLY . 5338 1 20 . ARG . 5338 1 21 . GLY . 5338 1 22 . LEU . 5338 1 23 . CYS . 5338 1 24 . PHE . 5338 1 25 . CYS . 5338 1 26 . GLY . 5338 1 27 . LYS . 5338 1 28 . CYS . 5338 1 29 . ARG . 5338 1 30 . CYS . 5338 1 31 . HIS . 5338 1 32 . PRO . 5338 1 33 . GLY . 5338 1 34 . PHE . 5338 1 35 . GLU . 5338 1 36 . GLY . 5338 1 37 . SER . 5338 1 38 . ALA . 5338 1 39 . CYS . 5338 1 40 . GLN . 5338 1 41 . ALA . 5338 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 . GLU 1 1 5338 1 . CYS 2 2 5338 1 . ASP 3 3 5338 1 . THR 4 4 5338 1 . ILE 5 5 5338 1 . ASN 6 6 5338 1 . CYS 7 7 5338 1 . GLU 8 8 5338 1 . ARG 9 9 5338 1 . TYR 10 10 5338 1 . ASN 11 11 5338 1 . GLY 12 12 5338 1 . GLN 13 13 5338 1 . VAL 14 14 5338 1 . CYS 15 15 5338 1 . GLY 16 16 5338 1 . GLY 17 17 5338 1 . PRO 18 18 5338 1 . GLY 19 19 5338 1 . ARG 20 20 5338 1 . GLY 21 21 5338 1 . LEU 22 22 5338 1 . CYS 23 23 5338 1 . PHE 24 24 5338 1 . CYS 25 25 5338 1 . GLY 26 26 5338 1 . LYS 27 27 5338 1 . CYS 28 28 5338 1 . ARG 29 29 5338 1 . CYS 30 30 5338 1 . HIS 31 31 5338 1 . PRO 32 32 5338 1 . GLY 33 33 5338 1 . PHE 34 34 5338 1 . GLU 35 35 5338 1 . GLY 36 36 5338 1 . SER 37 37 5338 1 . ALA 38 38 5338 1 . CYS 39 39 5338 1 . GLN 40 40 5338 1 . ALA 41 41 5338 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 5338 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $IEGF-3 . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 5338 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 5338 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $IEGF-3 . 'recombinant technology' . . . . . . . . . . . . . . . . 5338 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5338 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 integrin [U-15N] . . 1 $IEGF-3 . . 1 . . mM . . . . 5338 1 2 NaPO4 . . . . . . . 5 . . mM . . . . 5338 1 3 H2O . . . . . . . 90 . . % . . . . 5338 1 4 D2O . . . . . . . 10 . . % . . . . 5338 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5338 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 integrin . . . 1 $IEGF-3 . . 1 . . mM . . . . 5338 2 2 NaPO4 . . . . . . . 5 . . mM . . . . 5338 2 3 D2O . . . . . . . 100 . . % . . . . 5338 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5338 _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' 5 . mM 5338 1 pH 6.2 0.05 n/a 5338 1 pressure 1 . atm 5338 1 temperature 298 1 K 5338 1 stop_ save_ ############################ # Computer software used # ############################ save_GIFA _Software.Sf_category software _Software.Sf_framecode GIFA _Software.Entry_ID 5338 _Software.ID 1 _Software.Type . _Software.Name GIFA _Software.Version 4.3 _Software.DOI . _Software.Details 'Delsuc, M.A.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5338 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5338 _Software.ID 2 _Software.Type . _Software.Name XEASY _Software.Version 1.3.13 _Software.DOI . _Software.Details 'Wuthrich, K.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5338 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 5338 _Software.ID 3 _Software.Type . _Software.Name CNS _Software.Version 1.0 _Software.DOI . _Software.Details 'Brunger, A' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5338 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5338 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5338 _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 NMR_spectrometer Bruker DRX . 600 . . . 5338 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 5338 _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 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5338 1 2 '3D 15N-separated TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5338 1 3 HMQC-J . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5338 1 4 1H-NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5338 1 5 1H-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5338 1 6 DQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5338 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5338 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 . direct 1.0 . . . . . 5338 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . 5338 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5338 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 '3D 15N-separated NOESY' 1 $sample_1 . 5338 1 2 '3D 15N-separated TOCSY' 1 $sample_1 . 5338 1 3 HMQC-J 1 $sample_1 . 5338 1 4 1H-NOESY 1 $sample_1 . 5338 1 5 1H-TOCSY 1 $sample_1 . 5338 1 6 DQF-COSY 1 $sample_1 . 5338 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 CYS H H 1 8.646 0.002 . 1 . . . . . . . . . 5338 1 2 . 1 1 2 2 CYS HA H 1 4.520 0.000 . 1 . . . . . . . . . 5338 1 3 . 1 1 2 2 CYS HB2 H 1 2.996 0.007 . 1 . . . . . . . . . 5338 1 4 . 1 1 2 2 CYS HB3 H 1 2.996 0.007 . 1 . . . . . . . . . 5338 1 5 . 1 1 2 2 CYS N N 15 119.419 0.041 . 1 . . . . . . . . . 5338 1 6 . 1 1 3 3 ASP H H 1 8.386 0.025 . 1 . . . . . . . . . 5338 1 7 . 1 1 3 3 ASP HA H 1 4.548 0.000 . 1 . . . . . . . . . 5338 1 8 . 1 1 3 3 ASP HB2 H 1 2.645 0.007 . 1 . . . . . . . . . 5338 1 9 . 1 1 3 3 ASP HB3 H 1 2.645 0.007 . 1 . . . . . . . . . 5338 1 10 . 1 1 3 3 ASP N N 15 122.657 0.035 . 1 . . . . . . . . . 5338 1 11 . 1 1 4 4 THR H H 1 8.033 0.014 . 1 . . . . . . . . . 5338 1 12 . 1 1 4 4 THR HA H 1 4.295 0.000 . 1 . . . . . . . . . 5338 1 13 . 1 1 4 4 THR HB H 1 4.407 0.000 . 1 . . . . . . . . . 5338 1 14 . 1 1 4 4 THR HG21 H 1 1.136 0.000 . 1 . . . . . . . . . 5338 1 15 . 1 1 4 4 THR HG22 H 1 1.136 0.000 . 1 . . . . . . . . . 5338 1 16 . 1 1 4 4 THR HG23 H 1 1.136 0.000 . 1 . . . . . . . . . 5338 1 17 . 1 1 4 4 THR N N 15 112.138 0.005 . 1 . . . . . . . . . 5338 1 18 . 1 1 5 5 ILE H H 1 7.672 0.034 . 1 . . . . . . . . . 5338 1 19 . 1 1 5 5 ILE HA H 1 4.211 0.000 . 1 . . . . . . . . . 5338 1 20 . 1 1 5 5 ILE HB H 1 1.757 0.004 . 1 . . . . . . . . . 5338 1 21 . 1 1 5 5 ILE HG12 H 1 1.411 0.007 . 1 . . . . . . . . . 5338 1 22 . 1 1 5 5 ILE HG13 H 1 1.101 0.007 . 1 . . . . . . . . . 5338 1 23 . 1 1 5 5 ILE HG21 H 1 0.876 0.031 . 1 . . . . . . . . . 5338 1 24 . 1 1 5 5 ILE HG22 H 1 0.876 0.031 . 1 . . . . . . . . . 5338 1 25 . 1 1 5 5 ILE HG23 H 1 0.876 0.031 . 1 . . . . . . . . . 5338 1 26 . 1 1 5 5 ILE HD11 H 1 0.785 0.025 . 1 . . . . . . . . . 5338 1 27 . 1 1 5 5 ILE HD12 H 1 0.785 0.025 . 1 . . . . . . . . . 5338 1 28 . 1 1 5 5 ILE HD13 H 1 0.785 0.025 . 1 . . . . . . . . . 5338 1 29 . 1 1 5 5 ILE N N 15 120.878 0.035 . 1 . . . . . . . . . 5338 1 30 . 1 1 6 6 ASN H H 1 8.530 0.005 . 1 . . . . . . . . . 5338 1 31 . 1 1 6 6 ASN HA H 1 4.769 0.004 . 1 . . . . . . . . . 5338 1 32 . 1 1 6 6 ASN HB2 H 1 2.689 0.017 . 1 . . . . . . . . . 5338 1 33 . 1 1 6 6 ASN HB3 H 1 2.689 0.017 . 1 . . . . . . . . . 5338 1 34 . 1 1 6 6 ASN HD21 H 1 7.718 0.004 . 1 . . . . . . . . . 5338 1 35 . 1 1 6 6 ASN HD22 H 1 6.877 0.010 . 1 . . . . . . . . . 5338 1 36 . 1 1 6 6 ASN N N 15 122.882 0.025 . 1 . . . . . . . . . 5338 1 37 . 1 1 6 6 ASN ND2 N 15 114.134 0.015 . 1 . . . . . . . . . 5338 1 38 . 1 1 7 7 CYS H H 1 7.782 0.036 . 1 . . . . . . . . . 5338 1 39 . 1 1 7 7 CYS HA H 1 4.513 0.007 . 1 . . . . . . . . . 5338 1 40 . 1 1 7 7 CYS HB2 H 1 3.537 0.000 . 1 . . . . . . . . . 5338 1 41 . 1 1 7 7 CYS HB3 H 1 2.638 0.000 . 1 . . . . . . . . . 5338 1 42 . 1 1 7 7 CYS N N 15 117.883 0.017 . 1 . . . . . . . . . 5338 1 43 . 1 1 8 8 GLU H H 1 8.310 0.025 . 1 . . . . . . . . . 5338 1 44 . 1 1 8 8 GLU HA H 1 3.986 0.000 . 1 . . . . . . . . . 5338 1 45 . 1 1 8 8 GLU HB2 H 1 1.922 0.028 . 1 . . . . . . . . . 5338 1 46 . 1 1 8 8 GLU HB3 H 1 1.789 0.007 . 1 . . . . . . . . . 5338 1 47 . 1 1 8 8 GLU HG2 H 1 2.308 0.007 . 1 . . . . . . . . . 5338 1 48 . 1 1 8 8 GLU HG3 H 1 2.308 0.007 . 1 . . . . . . . . . 5338 1 49 . 1 1 8 8 GLU N N 15 121.168 0.629 . 1 . . . . . . . . . 5338 1 50 . 1 1 9 9 ARG H H 1 8.391 0.004 . 1 . . . . . . . . . 5338 1 51 . 1 1 9 9 ARG HA H 1 4.804 0.010 . 1 . . . . . . . . . 5338 1 52 . 1 1 9 9 ARG HB2 H 1 1.575 0.013 . 1 . . . . . . . . . 5338 1 53 . 1 1 9 9 ARG HB3 H 1 1.575 0.013 . 1 . . . . . . . . . 5338 1 54 . 1 1 9 9 ARG HG2 H 1 1.196 0.004 . 1 . . . . . . . . . 5338 1 55 . 1 1 9 9 ARG HG3 H 1 1.094 0.000 . 1 . . . . . . . . . 5338 1 56 . 1 1 9 9 ARG HD2 H 1 3.033 0.006 . 1 . . . . . . . . . 5338 1 57 . 1 1 9 9 ARG HD3 H 1 2.877 0.000 . 1 . . . . . . . . . 5338 1 58 . 1 1 9 9 ARG N N 15 119.390 0.001 . 1 . . . . . . . . . 5338 1 59 . 1 1 10 10 TYR H H 1 8.564 0.014 . 1 . . . . . . . . . 5338 1 60 . 1 1 10 10 TYR HA H 1 4.612 0.005 . 1 . . . . . . . . . 5338 1 61 . 1 1 10 10 TYR HB2 H 1 3.052 0.000 . 1 . . . . . . . . . 5338 1 62 . 1 1 10 10 TYR HB3 H 1 2.357 0.000 . 1 . . . . . . . . . 5338 1 63 . 1 1 10 10 TYR HD1 H 1 6.980 0.005 . 1 . . . . . . . . . 5338 1 64 . 1 1 10 10 TYR HD2 H 1 6.980 0.005 . 1 . . . . . . . . . 5338 1 65 . 1 1 10 10 TYR HE1 H 1 6.757 0.003 . 1 . . . . . . . . . 5338 1 66 . 1 1 10 10 TYR HE2 H 1 6.757 0.003 . 1 . . . . . . . . . 5338 1 67 . 1 1 10 10 TYR N N 15 120.391 0.002 . 1 . . . . . . . . . 5338 1 68 . 1 1 11 11 ASN H H 1 8.926 0.003 . 1 . . . . . . . . . 5338 1 69 . 1 1 11 11 ASN HA H 1 3.980 0.011 . 1 . . . . . . . . . 5338 1 70 . 1 1 11 11 ASN HB2 H 1 2.837 0.010 . 1 . . . . . . . . . 5338 1 71 . 1 1 11 11 ASN HB3 H 1 1.883 0.006 . 1 . . . . . . . . . 5338 1 72 . 1 1 11 11 ASN HD21 H 1 7.169 0.003 . 1 . . . . . . . . . 5338 1 73 . 1 1 11 11 ASN HD22 H 1 6.532 0.005 . 1 . . . . . . . . . 5338 1 74 . 1 1 11 11 ASN N N 15 128.652 0.024 . 1 . . . . . . . . . 5338 1 75 . 1 1 11 11 ASN ND2 N 15 111.135 0.010 . 1 . . . . . . . . . 5338 1 76 . 1 1 12 12 GLY H H 1 8.655 0.024 . 1 . . . . . . . . . 5338 1 77 . 1 1 12 12 GLY HA2 H 1 4.067 0.009 . 1 . . . . . . . . . 5338 1 78 . 1 1 12 12 GLY HA3 H 1 3.543 0.007 . 1 . . . . . . . . . 5338 1 79 . 1 1 12 12 GLY N N 15 102.354 0.050 . 1 . . . . . . . . . 5338 1 80 . 1 1 13 13 GLN H H 1 7.559 0.016 . 1 . . . . . . . . . 5338 1 81 . 1 1 13 13 GLN HA H 1 4.754 0.004 . 1 . . . . . . . . . 5338 1 82 . 1 1 13 13 GLN HB2 H 1 1.910 0.004 . 1 . . . . . . . . . 5338 1 83 . 1 1 13 13 GLN HB3 H 1 1.510 0.021 . 1 . . . . . . . . . 5338 1 84 . 1 1 13 13 GLN HG2 H 1 2.257 0.011 . 1 . . . . . . . . . 5338 1 85 . 1 1 13 13 GLN HG3 H 1 2.257 0.011 . 1 . . . . . . . . . 5338 1 86 . 1 1 13 13 GLN HE21 H 1 7.454 0.006 . 1 . . . . . . . . . 5338 1 87 . 1 1 13 13 GLN HE22 H 1 6.844 0.006 . 1 . . . . . . . . . 5338 1 88 . 1 1 13 13 GLN N N 15 118.150 0.029 . 1 . . . . . . . . . 5338 1 89 . 1 1 13 13 GLN NE2 N 15 112.150 0.021 . 1 . . . . . . . . . 5338 1 90 . 1 1 14 14 VAL H H 1 8.457 2.175 . 1 . . . . . . . . . 5338 1 91 . 1 1 14 14 VAL HA H 1 3.588 0.006 . 1 . . . . . . . . . 5338 1 92 . 1 1 14 14 VAL HB H 1 1.928 0.000 . 1 . . . . . . . . . 5338 1 93 . 1 1 14 14 VAL HG11 H 1 1.056 0.001 . 2 . . . . . . . . . 5338 1 94 . 1 1 14 14 VAL HG12 H 1 1.056 0.001 . 2 . . . . . . . . . 5338 1 95 . 1 1 14 14 VAL HG13 H 1 1.056 0.001 . 2 . . . . . . . . . 5338 1 96 . 1 1 14 14 VAL HG21 H 1 1.017 0.002 . 2 . . . . . . . . . 5338 1 97 . 1 1 14 14 VAL HG22 H 1 1.017 0.002 . 2 . . . . . . . . . 5338 1 98 . 1 1 14 14 VAL HG23 H 1 1.017 0.002 . 2 . . . . . . . . . 5338 1 99 . 1 1 14 14 VAL N N 15 127.382 0.013 . 1 . . . . . . . . . 5338 1 100 . 1 1 15 15 CYS H H 1 9.834 0.005 . 1 . . . . . . . . . 5338 1 101 . 1 1 15 15 CYS HA H 1 3.862 0.013 . 1 . . . . . . . . . 5338 1 102 . 1 1 15 15 CYS HB2 H 1 2.884 0.014 . 1 . . . . . . . . . 5338 1 103 . 1 1 15 15 CYS HB3 H 1 2.350 0.012 . 1 . . . . . . . . . 5338 1 104 . 1 1 15 15 CYS N N 15 125.392 0.007 . 1 . . . . . . . . . 5338 1 105 . 1 1 16 16 GLY H H 1 7.541 0.013 . 1 . . . . . . . . . 5338 1 106 . 1 1 16 16 GLY HA2 H 1 4.089 0.013 . 1 . . . . . . . . . 5338 1 107 . 1 1 16 16 GLY HA3 H 1 3.830 0.010 . 1 . . . . . . . . . 5338 1 108 . 1 1 16 16 GLY N N 15 99.215 0.050 . 1 . . . . . . . . . 5338 1 109 . 1 1 17 17 GLY H H 1 7.855 0.030 . 1 . . . . . . . . . 5338 1 110 . 1 1 17 17 GLY HA2 H 1 4.289 0.000 . 1 . . . . . . . . . 5338 1 111 . 1 1 17 17 GLY HA3 H 1 3.757 0.000 . 1 . . . . . . . . . 5338 1 112 . 1 1 17 17 GLY N N 15 109.812 0.050 . 1 . . . . . . . . . 5338 1 113 . 1 1 18 18 PRO HA H 1 4.503 0.011 . 1 . . . . . . . . . 5338 1 114 . 1 1 18 18 PRO HB2 H 1 2.306 0.000 . 1 . . . . . . . . . 5338 1 115 . 1 1 18 18 PRO HB3 H 1 2.306 0.000 . 1 . . . . . . . . . 5338 1 116 . 1 1 18 18 PRO HG2 H 1 2.112 0.055 . 1 . . . . . . . . . 5338 1 117 . 1 1 18 18 PRO HG3 H 1 2.112 0.055 . 1 . . . . . . . . . 5338 1 118 . 1 1 18 18 PRO HD2 H 1 3.784 0.040 . 1 . . . . . . . . . 5338 1 119 . 1 1 18 18 PRO HD3 H 1 3.668 0.003 . 1 . . . . . . . . . 5338 1 120 . 1 1 19 19 GLY H H 1 8.611 0.003 . 1 . . . . . . . . . 5338 1 121 . 1 1 19 19 GLY HA2 H 1 4.105 0.000 . 1 . . . . . . . . . 5338 1 122 . 1 1 19 19 GLY HA3 H 1 3.619 0.000 . 1 . . . . . . . . . 5338 1 123 . 1 1 19 19 GLY N N 15 108.379 0.026 . 1 . . . . . . . . . 5338 1 124 . 1 1 20 20 ARG H H 1 8.127 0.006 . 1 . . . . . . . . . 5338 1 125 . 1 1 20 20 ARG HA H 1 4.069 0.008 . 1 . . . . . . . . . 5338 1 126 . 1 1 20 20 ARG HB2 H 1 1.574 0.011 . 1 . . . . . . . . . 5338 1 127 . 1 1 20 20 ARG HB3 H 1 1.406 0.009 . 1 . . . . . . . . . 5338 1 128 . 1 1 20 20 ARG HG2 H 1 1.026 0.013 . 1 . . . . . . . . . 5338 1 129 . 1 1 20 20 ARG HG3 H 1 0.247 0.014 . 1 . . . . . . . . . 5338 1 130 . 1 1 20 20 ARG HD2 H 1 3.004 0.092 . 1 . . . . . . . . . 5338 1 131 . 1 1 20 20 ARG HD3 H 1 2.934 0.094 . 1 . . . . . . . . . 5338 1 132 . 1 1 20 20 ARG N N 15 120.882 0.024 . 1 . . . . . . . . . 5338 1 133 . 1 1 21 21 GLY H H 1 8.050 0.002 . 1 . . . . . . . . . 5338 1 134 . 1 1 21 21 GLY HA2 H 1 4.240 0.010 . 1 . . . . . . . . . 5338 1 135 . 1 1 21 21 GLY HA3 H 1 3.567 0.003 . 1 . . . . . . . . . 5338 1 136 . 1 1 21 21 GLY N N 15 106.644 0.013 . 1 . . . . . . . . . 5338 1 137 . 1 1 22 22 LEU H H 1 7.802 0.011 . 1 . . . . . . . . . 5338 1 138 . 1 1 22 22 LEU HA H 1 4.468 0.007 . 1 . . . . . . . . . 5338 1 139 . 1 1 22 22 LEU HB2 H 1 1.588 0.000 . 1 . . . . . . . . . 5338 1 140 . 1 1 22 22 LEU HB3 H 1 1.588 0.000 . 1 . . . . . . . . . 5338 1 141 . 1 1 22 22 LEU HG H 1 1.388 0.007 . 1 . . . . . . . . . 5338 1 142 . 1 1 22 22 LEU HD11 H 1 1.028 0.007 . 2 . . . . . . . . . 5338 1 143 . 1 1 22 22 LEU HD12 H 1 1.028 0.007 . 2 . . . . . . . . . 5338 1 144 . 1 1 22 22 LEU HD13 H 1 1.028 0.007 . 2 . . . . . . . . . 5338 1 145 . 1 1 22 22 LEU HD21 H 1 0.891 0.007 . 2 . . . . . . . . . 5338 1 146 . 1 1 22 22 LEU HD22 H 1 0.891 0.007 . 2 . . . . . . . . . 5338 1 147 . 1 1 22 22 LEU HD23 H 1 0.891 0.007 . 2 . . . . . . . . . 5338 1 148 . 1 1 22 22 LEU N N 15 116.642 0.006 . 1 . . . . . . . . . 5338 1 149 . 1 1 23 23 CYS H H 1 8.963 0.003 . 1 . . . . . . . . . 5338 1 150 . 1 1 23 23 CYS HA H 1 4.730 0.000 . 1 . . . . . . . . . 5338 1 151 . 1 1 23 23 CYS HB2 H 1 2.910 0.000 . 1 . . . . . . . . . 5338 1 152 . 1 1 23 23 CYS HB3 H 1 2.682 0.000 . 1 . . . . . . . . . 5338 1 153 . 1 1 23 23 CYS N N 15 122.390 0.001 . 1 . . . . . . . . . 5338 1 154 . 1 1 24 24 PHE H H 1 9.090 0.008 . 1 . . . . . . . . . 5338 1 155 . 1 1 24 24 PHE HA H 1 4.759 0.000 . 1 . . . . . . . . . 5338 1 156 . 1 1 24 24 PHE HB2 H 1 2.992 0.008 . 1 . . . . . . . . . 5338 1 157 . 1 1 24 24 PHE HB3 H 1 2.665 0.013 . 1 . . . . . . . . . 5338 1 158 . 1 1 24 24 PHE HD1 H 1 7.210 0.004 . 1 . . . . . . . . . 5338 1 159 . 1 1 24 24 PHE HD2 H 1 7.210 0.004 . 1 . . . . . . . . . 5338 1 160 . 1 1 24 24 PHE HE1 H 1 7.331 0.004 . 1 . . . . . . . . . 5338 1 161 . 1 1 24 24 PHE HE2 H 1 7.331 0.004 . 1 . . . . . . . . . 5338 1 162 . 1 1 24 24 PHE HZ H 1 7.302 0.001 . 1 . . . . . . . . . 5338 1 163 . 1 1 24 24 PHE N N 15 131.127 0.031 . 1 . . . . . . . . . 5338 1 164 . 1 1 25 25 CYS H H 1 9.118 0.010 . 1 . . . . . . . . . 5338 1 165 . 1 1 25 25 CYS HA H 1 4.215 0.011 . 1 . . . . . . . . . 5338 1 166 . 1 1 25 25 CYS HB2 H 1 3.521 0.000 . 1 . . . . . . . . . 5338 1 167 . 1 1 25 25 CYS HB3 H 1 2.582 0.014 . 1 . . . . . . . . . 5338 1 168 . 1 1 25 25 CYS N N 15 126.410 0.044 . 1 . . . . . . . . . 5338 1 169 . 1 1 26 26 GLY H H 1 7.732 0.009 . 1 . . . . . . . . . 5338 1 170 . 1 1 26 26 GLY HA2 H 1 4.033 0.000 . 1 . . . . . . . . . 5338 1 171 . 1 1 26 26 GLY HA3 H 1 3.424 0.012 . 1 . . . . . . . . . 5338 1 172 . 1 1 26 26 GLY N N 15 103.985 0.050 . 1 . . . . . . . . . 5338 1 173 . 1 1 27 27 LYS H H 1 7.672 0.026 . 1 . . . . . . . . . 5338 1 174 . 1 1 27 27 LYS HA H 1 4.615 0.002 . 1 . . . . . . . . . 5338 1 175 . 1 1 27 27 LYS HB2 H 1 1.798 0.012 . 1 . . . . . . . . . 5338 1 176 . 1 1 27 27 LYS HB3 H 1 1.798 0.012 . 1 . . . . . . . . . 5338 1 177 . 1 1 27 27 LYS HG2 H 1 1.391 0.003 . 1 . . . . . . . . . 5338 1 178 . 1 1 27 27 LYS HG3 H 1 1.391 0.003 . 1 . . . . . . . . . 5338 1 179 . 1 1 27 27 LYS HD2 H 1 1.700 0.012 . 1 . . . . . . . . . 5338 1 180 . 1 1 27 27 LYS HD3 H 1 1.700 0.012 . 1 . . . . . . . . . 5338 1 181 . 1 1 27 27 LYS HE2 H 1 3.043 0.003 . 1 . . . . . . . . . 5338 1 182 . 1 1 27 27 LYS HE3 H 1 3.043 0.003 . 1 . . . . . . . . . 5338 1 183 . 1 1 27 27 LYS N N 15 122.130 0.029 . 1 . . . . . . . . . 5338 1 184 . 1 1 28 28 CYS H H 1 9.175 0.001 . 1 . . . . . . . . . 5338 1 185 . 1 1 28 28 CYS HA H 1 4.974 0.015 . 1 . . . . . . . . . 5338 1 186 . 1 1 28 28 CYS HB2 H 1 2.730 0.005 . 1 . . . . . . . . . 5338 1 187 . 1 1 28 28 CYS HB3 H 1 2.730 0.005 . 1 . . . . . . . . . 5338 1 188 . 1 1 28 28 CYS N N 15 123.131 0.021 . 1 . . . . . . . . . 5338 1 189 . 1 1 29 29 ARG H H 1 9.649 0.008 . 1 . . . . . . . . . 5338 1 190 . 1 1 29 29 ARG HA H 1 4.629 0.012 . 1 . . . . . . . . . 5338 1 191 . 1 1 29 29 ARG HB2 H 1 1.862 0.012 . 1 . . . . . . . . . 5338 1 192 . 1 1 29 29 ARG HB3 H 1 1.862 0.012 . 1 . . . . . . . . . 5338 1 193 . 1 1 29 29 ARG HG2 H 1 1.581 0.008 . 1 . . . . . . . . . 5338 1 194 . 1 1 29 29 ARG HG3 H 1 1.581 0.008 . 1 . . . . . . . . . 5338 1 195 . 1 1 29 29 ARG HD2 H 1 2.924 0.000 . 1 . . . . . . . . . 5338 1 196 . 1 1 29 29 ARG HD3 H 1 2.924 0.000 . 1 . . . . . . . . . 5338 1 197 . 1 1 29 29 ARG N N 15 128.141 0.003 . 1 . . . . . . . . . 5338 1 198 . 1 1 30 30 CYS H H 1 9.108 0.002 . 1 . . . . . . . . . 5338 1 199 . 1 1 30 30 CYS HA H 1 5.107 0.012 . 1 . . . . . . . . . 5338 1 200 . 1 1 30 30 CYS HB2 H 1 3.272 0.007 . 1 . . . . . . . . . 5338 1 201 . 1 1 30 30 CYS HB3 H 1 2.565 0.007 . 1 . . . . . . . . . 5338 1 202 . 1 1 30 30 CYS N N 15 127.377 0.032 . 1 . . . . . . . . . 5338 1 203 . 1 1 31 31 HIS H H 1 8.972 0.020 . 1 . . . . . . . . . 5338 1 204 . 1 1 31 31 HIS HA H 1 5.001 0.000 . 1 . . . . . . . . . 5338 1 205 . 1 1 31 31 HIS HB2 H 1 3.294 0.000 . 1 . . . . . . . . . 5338 1 206 . 1 1 31 31 HIS HB3 H 1 2.881 0.000 . 1 . . . . . . . . . 5338 1 207 . 1 1 31 31 HIS HD2 H 1 6.636 0.006 . 1 . . . . . . . . . 5338 1 208 . 1 1 31 31 HIS HE1 H 1 7.758 0.007 . 1 . . . . . . . . . 5338 1 209 . 1 1 31 31 HIS N N 15 125.399 0.025 . 1 . . . . . . . . . 5338 1 210 . 1 1 32 32 PRO HA H 1 4.275 0.007 . 1 . . . . . . . . . 5338 1 211 . 1 1 32 32 PRO HB2 H 1 2.253 0.000 . 1 . . . . . . . . . 5338 1 212 . 1 1 32 32 PRO HB3 H 1 1.803 0.000 . 1 . . . . . . . . . 5338 1 213 . 1 1 32 32 PRO HG2 H 1 2.137 0.000 . 1 . . . . . . . . . 5338 1 214 . 1 1 32 32 PRO HG3 H 1 2.013 0.000 . 1 . . . . . . . . . 5338 1 215 . 1 1 32 32 PRO HD2 H 1 4.034 0.006 . 1 . . . . . . . . . 5338 1 216 . 1 1 32 32 PRO HD3 H 1 3.662 0.003 . 1 . . . . . . . . . 5338 1 217 . 1 1 33 33 GLY H H 1 8.579 0.009 . 1 . . . . . . . . . 5338 1 218 . 1 1 33 33 GLY HA2 H 1 3.900 0.009 . 1 . . . . . . . . . 5338 1 219 . 1 1 33 33 GLY HA3 H 1 3.326 0.003 . 1 . . . . . . . . . 5338 1 220 . 1 1 33 33 GLY N N 15 112.644 0.011 . 1 . . . . . . . . . 5338 1 221 . 1 1 34 34 PHE H H 1 8.008 0.016 . 1 . . . . . . . . . 5338 1 222 . 1 1 34 34 PHE HA H 1 5.253 0.004 . 1 . . . . . . . . . 5338 1 223 . 1 1 34 34 PHE HB2 H 1 3.176 0.007 . 1 . . . . . . . . . 5338 1 224 . 1 1 34 34 PHE HB3 H 1 3.012 0.004 . 1 . . . . . . . . . 5338 1 225 . 1 1 34 34 PHE HD1 H 1 7.355 0.005 . 1 . . . . . . . . . 5338 1 226 . 1 1 34 34 PHE HD2 H 1 7.355 0.005 . 1 . . . . . . . . . 5338 1 227 . 1 1 34 34 PHE HE1 H 1 7.355 0.005 . 1 . . . . . . . . . 5338 1 228 . 1 1 34 34 PHE HE2 H 1 7.355 0.005 . 1 . . . . . . . . . 5338 1 229 . 1 1 34 34 PHE HZ H 1 7.249 0.003 . 1 . . . . . . . . . 5338 1 230 . 1 1 34 34 PHE N N 15 120.882 0.025 . 1 . . . . . . . . . 5338 1 231 . 1 1 35 35 GLU H H 1 8.804 0.003 . 1 . . . . . . . . . 5338 1 232 . 1 1 35 35 GLU HA H 1 4.645 0.000 . 1 . . . . . . . . . 5338 1 233 . 1 1 35 35 GLU HB2 H 1 1.734 0.006 . 1 . . . . . . . . . 5338 1 234 . 1 1 35 35 GLU HB3 H 1 1.734 0.006 . 1 . . . . . . . . . 5338 1 235 . 1 1 35 35 GLU HG2 H 1 2.008 0.006 . 1 . . . . . . . . . 5338 1 236 . 1 1 35 35 GLU HG3 H 1 2.008 0.006 . 1 . . . . . . . . . 5338 1 237 . 1 1 35 35 GLU N N 15 119.888 0.008 . 1 . . . . . . . . . 5338 1 238 . 1 1 36 36 GLY H H 1 8.091 0.004 . 1 . . . . . . . . . 5338 1 239 . 1 1 36 36 GLY HA2 H 1 4.691 0.005 . 1 . . . . . . . . . 5338 1 240 . 1 1 36 36 GLY HA3 H 1 3.727 0.009 . 1 . . . . . . . . . 5338 1 241 . 1 1 36 36 GLY N N 15 107.117 0.046 . 1 . . . . . . . . . 5338 1 242 . 1 1 37 37 SER H H 1 9.015 0.007 . 1 . . . . . . . . . 5338 1 243 . 1 1 37 37 SER HA H 1 4.057 0.005 . 1 . . . . . . . . . 5338 1 244 . 1 1 37 37 SER HB2 H 1 3.938 0.004 . 1 . . . . . . . . . 5338 1 245 . 1 1 37 37 SER HB3 H 1 3.938 0.004 . 1 . . . . . . . . . 5338 1 246 . 1 1 37 37 SER HG H 1 8.859 0.007 . 1 . . . . . . . . . 5338 1 247 . 1 1 37 37 SER N N 15 119.621 0.043 . 1 . . . . . . . . . 5338 1 248 . 1 1 38 38 ALA H H 1 8.859 0.007 . 1 . . . . . . . . . 5338 1 249 . 1 1 38 38 ALA HA H 1 4.737 0.000 . 1 . . . . . . . . . 5338 1 250 . 1 1 38 38 ALA HB1 H 1 0.926 0.013 . 1 . . . . . . . . . 5338 1 251 . 1 1 38 38 ALA HB2 H 1 0.926 0.013 . 1 . . . . . . . . . 5338 1 252 . 1 1 38 38 ALA HB3 H 1 0.926 0.013 . 1 . . . . . . . . . 5338 1 253 . 1 1 38 38 ALA N N 15 125.142 0.004 . 1 . . . . . . . . . 5338 1 254 . 1 1 39 39 CYS H H 1 7.118 0.012 . 1 . . . . . . . . . 5338 1 255 . 1 1 39 39 CYS HA H 1 3.874 0.003 . 1 . . . . . . . . . 5338 1 256 . 1 1 39 39 CYS HB2 H 1 3.042 0.004 . 1 . . . . . . . . . 5338 1 257 . 1 1 39 39 CYS HB3 H 1 2.768 0.000 . 1 . . . . . . . . . 5338 1 258 . 1 1 39 39 CYS N N 15 108.645 0.013 . 1 . . . . . . . . . 5338 1 259 . 1 1 40 40 GLN H H 1 9.401 0.004 . 1 . . . . . . . . . 5338 1 260 . 1 1 40 40 GLN HA H 1 3.135 0.002 . 1 . . . . . . . . . 5338 1 261 . 1 1 40 40 GLN HB2 H 1 1.197 0.018 . 1 . . . . . . . . . 5338 1 262 . 1 1 40 40 GLN HB3 H 1 1.006 0.009 . 1 . . . . . . . . . 5338 1 263 . 1 1 40 40 GLN HG2 H 1 2.248 0.009 . 1 . . . . . . . . . 5338 1 264 . 1 1 40 40 GLN HG3 H 1 1.958 0.007 . 1 . . . . . . . . . 5338 1 265 . 1 1 40 40 GLN HE21 H 1 7.545 0.004 . 1 . . . . . . . . . 5338 1 266 . 1 1 40 40 GLN HE22 H 1 6.664 0.012 . 1 . . . . . . . . . 5338 1 267 . 1 1 40 40 GLN N N 15 118.890 0.001 . 1 . . . . . . . . . 5338 1 268 . 1 1 40 40 GLN NE2 N 15 111.653 0.034 . 1 . . . . . . . . . 5338 1 269 . 1 1 41 41 ALA H H 1 8.679 0.004 . 1 . . . . . . . . . 5338 1 270 . 1 1 41 41 ALA HA H 1 4.346 0.000 . 1 . . . . . . . . . 5338 1 271 . 1 1 41 41 ALA HB1 H 1 1.141 0.012 . 1 . . . . . . . . . 5338 1 272 . 1 1 41 41 ALA HB2 H 1 1.141 0.012 . 1 . . . . . . . . . 5338 1 273 . 1 1 41 41 ALA HB3 H 1 1.141 0.012 . 1 . . . . . . . . . 5338 1 274 . 1 1 41 41 ALA N N 15 135.393 0.008 . 1 . . . . . . . . . 5338 1 stop_ save_