data_34957 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34957 _Entry.Title ; Cdc42 binding peptide (W14A) with homocysteine ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-09-11 _Entry.Accession_date 2024-09-11 _Entry.Last_release_date 2024-10-03 _Entry.Original_release_date 2024-10-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 H. Mott H. R. . . 34957 2 D. Owen D. . . . 34957 3 N. Murphy N. P. . . 34957 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Cdc42 binding; peptide' . 34957 'DE NOVO PROTEIN' . 34957 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34957 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 105 34957 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 . . 2026-01-18 . original BMRB . 34957 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9GRL 'BMRB Entry Tracking System' 34957 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34957 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Cyclized peptide inhibitors of the small G protein Cdc42 mimic binding of effector proteins ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be published' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 N. Murphy N. P. . . 34957 1 2 G. Tetley G. J.N. . . 34957 1 3 J. Revell J. . . . 34957 1 4 H. Mott H. R. . . 34957 1 5 D. Owen D. . . . 34957 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34957 _Assembly.ID 1 _Assembly.Name PRO-SER-ILE-HCS-HIS-VAL-HIS-ARG-PRO-ASP-TRP-PRO-CYS-ALA-TYR-ARG _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 . _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 unit_1 1 $entity_1 A A yes . . . . . . 34957 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34957 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; PSIXHVHRPDWPCAYR ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 16 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1955.269 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PRO . 34957 1 2 . SER . 34957 1 3 . ILE . 34957 1 4 . HCS . 34957 1 5 . HIS . 34957 1 6 . VAL . 34957 1 7 . HIS . 34957 1 8 . ARG . 34957 1 9 . PRO . 34957 1 10 . ASP . 34957 1 11 . TRP . 34957 1 12 . PRO . 34957 1 13 . CYS . 34957 1 14 . ALA . 34957 1 15 . TYR . 34957 1 16 . ARG . 34957 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 . PRO 1 1 34957 1 . SER 2 2 34957 1 . ILE 3 3 34957 1 . HCS 4 4 34957 1 . HIS 5 5 34957 1 . VAL 6 6 34957 1 . HIS 7 7 34957 1 . ARG 8 8 34957 1 . PRO 9 9 34957 1 . ASP 10 10 34957 1 . TRP 11 11 34957 1 . PRO 12 12 34957 1 . CYS 13 13 34957 1 . ALA 14 14 34957 1 . TYR 15 15 34957 1 . ARG 16 16 34957 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 34957 _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 $entity_1 . 32630 'no natural source' . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 34957 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 34957 _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 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34957 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HCS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HCS _Chem_comp.Entry_ID 34957 _Chem_comp.ID HCS _Chem_comp.Provenance PDB _Chem_comp.Name '2-AMINO-4-MERCAPTO-BUTYRIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code HCS _Chem_comp.PDB_code HCS _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code X _Chem_comp.Three_letter_code HCS _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 8 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H9 N O2 S' _Chem_comp.Formula_weight 135.185 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1JVI _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(CS)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 34957 HCS C(CS)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34957 HCS FFFHZYDWPBMWHY-VKHMYHEASA-N InChIKey InChI 1.03 34957 HCS InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1 InChI InChI 1.03 34957 HCS N[C@@H](CCS)C(O)=O SMILES_CANONICAL CACTVS 3.341 34957 HCS N[CH](CCS)C(O)=O SMILES CACTVS 3.341 34957 HCS O=C(O)C(N)CCS SMILES ACDLabs 10.04 34957 HCS stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-4-sulfanyl-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34957 HCS L-homocysteine 'SYSTEMATIC NAME' ACDLabs 10.04 34957 HCS stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . -32.947 . 20.755 . -1.085 . 1.814 0.239 0.817 1 . 34957 HCS CA CA CA CA . C . . S 0 . . . 1 N N . . . . -33.008 . 21.975 . -0.288 . 0.374 0.527 0.821 2 . 34957 HCS CB CB CB CB . C . . N 0 . . . 1 N N . . . . -31.609 . 22.561 . -0.103 . -0.275 -0.101 -0.412 3 . 34957 HCS CG CG CG CG . C . . N 0 . . . 1 N N . . . . -30.697 . 21.854 . 0.886 . 0.357 0.485 -1.676 4 . 34957 HCS SD SD SD SD . S . . N 0 . . . 1 N N . . . . -29.170 . 22.857 . 0.998 . -0.412 -0.259 -3.140 5 . 34957 HCS C C C C . C . . N 0 . . . 1 N N . . . . -33.907 . 23.045 . -0.921 . -0.249 -0.050 2.066 6 . 34957 HCS OXT OXT OXT OT1 . O . . N 0 . . . 1 N Y . . . . -34.122 . 23.004 . -2.158 . -1.326 0.536 2.611 7 . 34957 HCS O O O OXT . O . . N 0 . . . 1 N N . . . . -34.375 . 23.924 . -0.164 . 0.219 -1.041 2.573 8 . 34957 HCS H H H HN . H . . N 0 . . . 1 N N . . . . -33.880 . 20.363 . -1.208 . 1.909 -0.765 0.833 9 . 34957 HCS H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . -32.299 . 20.074 . -0.688 . 2.169 0.549 -0.074 10 . 34957 HCS HCA HCA HCA HCA . H . . N 0 . . . 1 N N . . . . -33.444 . 21.687 . 0.696 . 0.219 1.605 0.804 11 . 34957 HCS HB2 HB2 HB2 1HCB . H . . N 0 . . . 1 N N . . . . -31.101 . 22.634 . -1.092 . -0.120 -1.179 -0.395 12 . 34957 HCS HB3 HB3 HB3 2HCB . H . . N 0 . . . 1 N N . . . . -31.688 . 23.639 . 0.167 . -1.344 0.112 -0.409 13 . 34957 HCS HG2 HG2 HG2 1HCG . H . . N 0 . . . 1 N N . . . . -31.177 . 21.670 . 1.875 . 0.202 1.564 -1.693 14 . 34957 HCS HG3 HG3 HG3 2HCG . H . . N 0 . . . 1 N N . . . . -30.505 . 20.787 . 0.624 . 1.426 0.271 -1.679 15 . 34957 HCS HD HD HD HSD . H . . N 0 . . . 1 N N . . . . -28.599 . 22.415 . 1.616 . 0.268 0.375 -4.110 16 . 34957 HCS HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -34.678 . 23.666 . -2.550 . -1.726 0.165 3.410 17 . 34957 HCS stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 34957 HCS 2 . SING N H N N 2 . 34957 HCS 3 . SING N H2 N N 3 . 34957 HCS 4 . SING CA CB N N 4 . 34957 HCS 5 . SING CA C N N 5 . 34957 HCS 6 . SING CA HCA N N 6 . 34957 HCS 7 . SING CB CG N N 7 . 34957 HCS 8 . SING CB HB2 N N 8 . 34957 HCS 9 . SING CB HB3 N N 9 . 34957 HCS 10 . SING CG SD N N 10 . 34957 HCS 11 . SING CG HG2 N N 11 . 34957 HCS 12 . SING CG HG3 N N 12 . 34957 HCS 13 . SING SD HD N N 13 . 34957 HCS 14 . SING C OXT N N 14 . 34957 HCS 15 . DOUB C O N N 15 . 34957 HCS 16 . SING OXT HXT N N 16 . 34957 HCS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34957 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '3 mM peptide, 50 mM sodium phosphate, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 peptide 'natural abundance' . . 1 $entity_1 . . 3 . . mM 0.3 . . . 34957 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM 0.1 . . . 34957 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 34957 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 50 . mM 34957 1 pH 7 . pH 34957 1 pressure 1 . atm 34957 1 temperature 298 . K 34957 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34957 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34957 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34957 1 'peak picking' . 34957 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34957 _Software.ID 2 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34957 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34957 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34957 _Software.ID 3 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 34957 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34957 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34957 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 34957 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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_1 Bruker AVANCE . 800 . . . 34957 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 34957 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34957 1 2 '2D NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34957 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34957 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 na direct 1.0 . . . . . 34957 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34957 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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 TOCSY' . . . 34957 1 2 '2D NOESY' . . . 34957 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 1 1 PRO HA H 1 4.329 0.002 . 1 . . . . A 1 PRO HA . 34957 1 2 . 1 . 1 1 1 PRO HB2 H 1 1.941 0.009 . 1 . . . . A 1 PRO HB2 . 34957 1 3 . 1 . 1 1 1 PRO HG2 H 1 2.346 0.004 . 1 . . . . A 1 PRO HG2 . 34957 1 4 . 1 . 1 1 1 PRO HD2 H 1 3.327 0.009 . 2 . . . . A 1 PRO HD2 . 34957 1 5 . 1 . 1 1 1 PRO HD3 H 1 3.285 0.003 . 2 . . . . A 1 PRO HD3 . 34957 1 6 . 1 . 1 2 2 SER H H 1 8.666 0.001 . 1 . . . . A 2 SER H . 34957 1 7 . 1 . 1 2 2 SER HA H 1 4.446 0.003 . 1 . . . . A 2 SER HA . 34957 1 8 . 1 . 1 2 2 SER HB2 H 1 3.729 0.003 . 1 . . . . A 2 SER HB2 . 34957 1 9 . 1 . 1 3 3 ILE H H 1 8.220 0.002 . 1 . . . . A 3 ILE H . 34957 1 10 . 1 . 1 3 3 ILE HA H 1 4.114 0.002 . 1 . . . . A 3 ILE HA . 34957 1 11 . 1 . 1 3 3 ILE HB H 1 1.715 0.004 . 1 . . . . A 3 ILE HB . 34957 1 12 . 1 . 1 3 3 ILE HG12 H 1 1.299 0.003 . 2 . . . . A 3 ILE HG12 . 34957 1 13 . 1 . 1 3 3 ILE HG13 H 1 1.056 0.003 . 2 . . . . A 3 ILE HG13 . 34957 1 14 . 1 . 1 3 3 ILE HG21 H 1 0.706 0.002 . 1 . . . . A 3 ILE HG21 . 34957 1 15 . 1 . 1 3 3 ILE HG22 H 1 0.706 0.002 . 1 . . . . A 3 ILE HG22 . 34957 1 16 . 1 . 1 3 3 ILE HG23 H 1 0.706 0.002 . 1 . . . . A 3 ILE HG23 . 34957 1 17 . 1 . 1 3 3 ILE HD11 H 1 0.721 0.004 . 1 . . . . A 3 ILE HD11 . 34957 1 18 . 1 . 1 3 3 ILE HD12 H 1 0.721 0.004 . 1 . . . . A 3 ILE HD12 . 34957 1 19 . 1 . 1 3 3 ILE HD13 H 1 0.721 0.004 . 1 . . . . A 3 ILE HD13 . 34957 1 20 . 1 . 1 4 4 HCS H H 1 8.380 0.002 . 1 . . . . A 4 HCS H . 34957 1 21 . 1 . 1 4 4 HCS HA H 1 4.353 0.001 . 1 . . . . A 4 HCS HA . 34957 1 22 . 1 . 1 4 4 HCS HB2 H 1 2.000 0.004 . 1 . . . . A 4 HCS HB1 . 34957 1 23 . 1 . 1 4 4 HCS HG2 H 1 2.712 0.005 . 2 . . . . A 4 HCS HG1 . 34957 1 24 . 1 . 1 4 4 HCS HG3 H 1 2.557 0.005 . 2 . . . . A 4 HCS HG2 . 34957 1 25 . 1 . 1 5 5 HIS H H 1 8.575 0.005 . 1 . . . . A 5 HIS H . 34957 1 26 . 1 . 1 5 5 HIS HA H 1 4.592 0.005 . 1 . . . . A 5 HIS HA . 34957 1 27 . 1 . 1 5 5 HIS HB2 H 1 3.171 0.006 . 2 . . . . A 5 HIS HB2 . 34957 1 28 . 1 . 1 5 5 HIS HB3 H 1 3.058 0.009 . 2 . . . . A 5 HIS HB3 . 34957 1 29 . 1 . 1 5 5 HIS HD2 H 1 7.144 0.003 . 1 . . . . A 5 HIS HD2 . 34957 1 30 . 1 . 1 5 5 HIS HE1 H 1 8.489 0.004 . 1 . . . . A 5 HIS HE1 . 34957 1 31 . 1 . 1 6 6 VAL H H 1 7.820 0.002 . 1 . . . . A 6 VAL H . 34957 1 32 . 1 . 1 6 6 VAL HA H 1 3.969 0.001 . 1 . . . . A 6 VAL HA . 34957 1 33 . 1 . 1 6 6 VAL HB H 1 1.858 0.006 . 1 . . . . A 6 VAL HB . 34957 1 34 . 1 . 1 6 6 VAL HG11 H 1 0.728 0.008 . 2 . . . . A 6 VAL HG11 . 34957 1 35 . 1 . 1 6 6 VAL HG12 H 1 0.728 0.008 . 2 . . . . A 6 VAL HG12 . 34957 1 36 . 1 . 1 6 6 VAL HG13 H 1 0.728 0.008 . 2 . . . . A 6 VAL HG13 . 34957 1 37 . 1 . 1 6 6 VAL HG21 H 1 0.699 0.010 . 2 . . . . A 6 VAL HG21 . 34957 1 38 . 1 . 1 6 6 VAL HG22 H 1 0.699 0.010 . 2 . . . . A 6 VAL HG22 . 34957 1 39 . 1 . 1 6 6 VAL HG23 H 1 0.699 0.010 . 2 . . . . A 6 VAL HG23 . 34957 1 40 . 1 . 1 7 7 HIS H H 1 8.586 0.006 . 1 . . . . A 7 HIS H . 34957 1 41 . 1 . 1 7 7 HIS HA H 1 4.610 0.006 . 1 . . . . A 7 HIS HA . 34957 1 42 . 1 . 1 7 7 HIS HB2 H 1 3.067 0.006 . 2 . . . . A 7 HIS HB2 . 34957 1 43 . 1 . 1 7 7 HIS HB3 H 1 3.161 0.008 . 2 . . . . A 7 HIS HB3 . 34957 1 44 . 1 . 1 7 7 HIS HD2 H 1 7.146 0.001 . 1 . . . . A 7 HIS HD2 . 34957 1 45 . 1 . 1 7 7 HIS HE1 H 1 8.490 0.003 . 1 . . . . A 7 HIS HE1 . 34957 1 46 . 1 . 1 8 8 ARG H H 1 8.060 0.005 . 1 . . . . A 8 ARG H . 34957 1 47 . 1 . 1 8 8 ARG HA H 1 4.577 0.003 . 1 . . . . A 8 ARG HA . 34957 1 48 . 1 . 1 8 8 ARG HB2 H 1 1.673 0.002 . 2 . . . . A 8 ARG HB2 . 34957 1 49 . 1 . 1 8 8 ARG HB3 H 1 1.445 0.004 . 2 . . . . A 8 ARG HB3 . 34957 1 50 . 1 . 1 8 8 ARG HG2 H 1 1.356 0.004 . 2 . . . . A 8 ARG HG2 . 34957 1 51 . 1 . 1 8 8 ARG HG3 H 1 1.299 0.006 . 2 . . . . A 8 ARG HG3 . 34957 1 52 . 1 . 1 8 8 ARG HD2 H 1 2.645 0.005 . 2 . . . . A 8 ARG HD2 . 34957 1 53 . 1 . 1 8 8 ARG HD3 H 1 2.739 0.007 . 2 . . . . A 8 ARG HD3 . 34957 1 54 . 1 . 1 8 8 ARG HE H 1 7.197 0.001 . 1 . . . . A 8 ARG HE . 34957 1 55 . 1 . 1 8 8 ARG HH11 H 1 6.378 0.001 . 1 . . . . A 8 ARG HH11 . 34957 1 56 . 1 . 1 8 8 ARG HH21 H 1 6.378 0.001 . 1 . . . . A 8 ARG HH21 . 34957 1 57 . 1 . 1 9 9 PRO HA H 1 4.238 0.003 . 1 . . . . A 9 PRO HA . 34957 1 58 . 1 . 1 9 9 PRO HB2 H 1 2.189 0.002 . 2 . . . . A 9 PRO HB2 . 34957 1 59 . 1 . 1 9 9 PRO HB3 H 1 1.830 0.005 . 2 . . . . A 9 PRO HB3 . 34957 1 60 . 1 . 1 9 9 PRO HG2 H 1 1.919 0.020 . 2 . . . . A 9 PRO HG2 . 34957 1 61 . 1 . 1 9 9 PRO HG3 H 1 1.942 0.002 . 2 . . . . A 9 PRO HG3 . 34957 1 62 . 1 . 1 9 9 PRO HD2 H 1 3.609 0.009 . 2 . . . . A 9 PRO HD2 . 34957 1 63 . 1 . 1 9 9 PRO HD3 H 1 3.582 0.009 . 2 . . . . A 9 PRO HD3 . 34957 1 64 . 1 . 1 10 10 ASP H H 1 8.609 0.003 . 1 . . . . A 10 ASP H . 34957 1 65 . 1 . 1 10 10 ASP HA H 1 4.395 0.002 . 1 . . . . A 10 ASP HA . 34957 1 66 . 1 . 1 10 10 ASP HB2 H 1 2.772 0.008 . 2 . . . . A 10 ASP HB2 . 34957 1 67 . 1 . 1 10 10 ASP HB3 H 1 2.709 0.007 . 2 . . . . A 10 ASP HB3 . 34957 1 68 . 1 . 1 11 11 TRP H H 1 7.764 0.001 . 1 . . . . A 11 TRP H . 34957 1 69 . 1 . 1 11 11 TRP HA H 1 4.953 0.002 . 1 . . . . A 11 TRP HA . 34957 1 70 . 1 . 1 11 11 TRP HB2 H 1 3.207 0.005 . 2 . . . . A 11 TRP HB2 . 34957 1 71 . 1 . 1 11 11 TRP HB3 H 1 2.963 0.004 . 2 . . . . A 11 TRP HB3 . 34957 1 72 . 1 . 1 11 11 TRP HD1 H 1 7.034 0.004 . 1 . . . . A 11 TRP HD1 . 34957 1 73 . 1 . 1 11 11 TRP HE1 H 1 9.926 0.001 . 1 . . . . A 11 TRP HE1 . 34957 1 74 . 1 . 1 11 11 TRP HE3 H 1 7.485 0.005 . 1 . . . . A 11 TRP HE3 . 34957 1 75 . 1 . 1 11 11 TRP HZ2 H 1 7.361 0.003 . 1 . . . . A 11 TRP HZ2 . 34957 1 76 . 1 . 1 11 11 TRP HZ3 H 1 7.033 0.005 . 1 . . . . A 11 TRP HZ3 . 34957 1 77 . 1 . 1 11 11 TRP HH2 H 1 7.118 0.004 . 1 . . . . A 11 TRP HH2 . 34957 1 78 . 1 . 1 12 12 PRO HA H 1 4.385 0.003 . 1 . . . . A 12 PRO HA . 34957 1 79 . 1 . 1 12 12 PRO HB2 H 1 2.101 0.003 . 1 . . . . A 12 PRO HB2 . 34957 1 80 . 1 . 1 12 12 PRO HG2 H 1 1.763 0.003 . 1 . . . . A 12 PRO HG2 . 34957 1 81 . 1 . 1 12 12 PRO HD2 H 1 3.533 0.002 . 2 . . . . A 12 PRO HD2 . 34957 1 82 . 1 . 1 12 12 PRO HD3 H 1 3.120 0.003 . 2 . . . . A 12 PRO HD3 . 34957 1 83 . 1 . 1 13 13 CYS H H 1 8.376 0.002 . 1 . . . . A 13 CYS H . 34957 1 84 . 1 . 1 13 13 CYS HA H 1 4.477 0.005 . 1 . . . . A 13 CYS HA . 34957 1 85 . 1 . 1 13 13 CYS HB2 H 1 2.818 0.005 . 2 . . . . A 13 CYS HB2 . 34957 1 86 . 1 . 1 13 13 CYS HB3 H 1 2.961 0.004 . 2 . . . . A 13 CYS HB3 . 34957 1 87 . 1 . 1 14 14 ALA H H 1 8.278 0.003 . 1 . . . . A 14 ALA H . 34957 1 88 . 1 . 1 14 14 ALA HA H 1 4.232 0.004 . 1 . . . . A 14 ALA HA . 34957 1 89 . 1 . 1 14 14 ALA HB1 H 1 1.235 0.003 . 1 . . . . A 14 ALA HB1 . 34957 1 90 . 1 . 1 14 14 ALA HB2 H 1 1.235 0.003 . 1 . . . . A 14 ALA HB2 . 34957 1 91 . 1 . 1 14 14 ALA HB3 H 1 1.235 0.003 . 1 . . . . A 14 ALA HB3 . 34957 1 92 . 1 . 1 15 15 TYR H H 1 7.991 0.001 . 1 . . . . A 15 TYR H . 34957 1 93 . 1 . 1 15 15 TYR HA H 1 4.433 0.002 . 1 . . . . A 15 TYR HA . 34957 1 94 . 1 . 1 15 15 TYR HB2 H 1 2.881 0.005 . 1 . . . . A 15 TYR HB2 . 34957 1 95 . 1 . 1 15 15 TYR HD1 H 1 6.964 0.003 . 1 . . . . A 15 TYR HD1 . 34957 1 96 . 1 . 1 15 15 TYR HD2 H 1 6.964 0.003 . 1 . . . . A 15 TYR HD2 . 34957 1 97 . 1 . 1 15 15 TYR HE1 H 1 6.683 0.002 . 1 . . . . A 15 TYR HE1 . 34957 1 98 . 1 . 1 15 15 TYR HE2 H 1 6.683 0.002 . 1 . . . . A 15 TYR HE2 . 34957 1 99 . 1 . 1 16 16 ARG H H 1 8.087 0.001 . 1 . . . . A 16 ARG H . 34957 1 100 . 1 . 1 16 16 ARG HA H 1 4.130 0.005 . 1 . . . . A 16 ARG HA . 34957 1 101 . 1 . 1 16 16 ARG HB2 H 1 1.705 0.007 . 1 . . . . A 16 ARG HB2 . 34957 1 102 . 1 . 1 16 16 ARG HG2 H 1 1.549 0.006 . 2 . . . . A 16 ARG HG2 . 34957 1 103 . 1 . 1 16 16 ARG HG3 H 1 1.426 0.007 . 2 . . . . A 16 ARG HG3 . 34957 1 104 . 1 . 1 16 16 ARG HD2 H 1 3.045 0.003 . 1 . . . . A 16 ARG HD2 . 34957 1 105 . 1 . 1 16 16 ARG HE H 1 7.051 0.000 . 1 . . . . A 16 ARG HE . 34957 1 stop_ save_