data_36584 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36584 _Entry.Title ; Solution NMR structure of cis X-Pro peptide bond conformer of a single disulfide conopeptide Mo1853 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-07-16 _Entry.Accession_date 2023-07-19 _Entry.Last_release_date 2023-07-19 _Entry.Original_release_date 2023-07-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _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 A. Kancherla A. K. . . 36584 2 S. Sarma S. P. . . 36584 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID TOXIN . 36584 conopeptide . 36584 conotoxin . 36584 'disulfide bond' . 36584 'peptide bond isomerization' . 36584 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36584 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 22 36584 '1H chemical shifts' 116 36584 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 . . 2025-12-12 . original BMRB . 36584 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36583 'Solution NMR structure of trans X-Pro peptide bond conformer of a single disulfide conopeptide Mo1853' 36584 PDB 8K3N 'BMRB Entry Tracking System' 36584 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36584 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI 10.56042/ijbb.v60i9.4061 _Citation.Full_citation . _Citation.Title ; Solution structures and thermodynamics of cis-trans X-Pro conformers of a novel single disulfide conopeptide. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Indian J.Biochem.Biophys.' _Citation.Journal_name_full . _Citation.Journal_volume 60 _Citation.Journal_issue . _Citation.Journal_ASTM IJBBBQ _Citation.Journal_ISSN 0301-1208 _Citation.Journal_CSD 1176 _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 710 _Citation.Page_last 728 _Citation.Year 2023 _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 A. Kancherla A. K. . . 36584 1 2 S. Sarma S. P. . . 36584 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36584 _Assembly.ID 1 _Assembly.Name Mo1853 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass 1858.217 _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 entity_1 1 $entity_1 A A yes . . . . . . 36584 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 sing . 1 entity_1 1 CYS 5 5 SG . 1 entity_1 1 CYS 13 13 SG . . A 5 CYS SG . . A 13 CYS SG 36584 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 . CYS 5 5 HG A 5 CYS HG 36584 1 2 . 1 . CYS 13 13 HG A 13 CYS HG 36584 1 stop_ loop_ _Chem_comp_assembly.Assembly_chem_comp_ID _Chem_comp_assembly.Entity_assembly_ID _Chem_comp_assembly.Entity_ID _Chem_comp_assembly.Comp_index_ID _Chem_comp_assembly.Comp_ID _Chem_comp_assembly.Seq_ID _Chem_comp_assembly.Auth_entity_assembly_ID _Chem_comp_assembly.Auth_asym_ID _Chem_comp_assembly.Auth_seq_ID _Chem_comp_assembly.Auth_comp_ID _Chem_comp_assembly.Auth_variant_ID _Chem_comp_assembly.Sequence_linking _Chem_comp_assembly.Cis_residue _Chem_comp_assembly.NEF_index _Chem_comp_assembly.Entry_ID _Chem_comp_assembly.Assembly_ID . 1 1 1 LEU 1 . A 1 LEU . start . . 36584 1 . 1 1 10 VAL 10 . A 10 VAL . middle . . 36584 1 . 1 1 11 LYS 11 . A 11 LYS . middle . . 36584 1 . 1 1 12 PRO 12 . A 12 PRO . middle yes . 36584 1 . 1 1 13 CYS 13 . A 13 CYS . middle . . 36584 1 . 1 1 14 ARG 14 . A 14 ARG . middle . . 36584 1 . 1 1 15 GLY 15 . A 15 GLY . middle no . 36584 1 . 1 1 16 GLY 16 . A 16 GLY . middle no . 36584 1 . 1 1 17 ARG 17 . A 17 ARG . end . . 36584 1 . 1 1 2 VAL 2 . A 2 VAL . middle . . 36584 1 . 1 1 3 SER 3 . A 3 SER . middle . . 36584 1 . 1 1 4 GLY 4 . A 4 GLY . middle no . 36584 1 . 1 1 5 CYS 5 . A 5 CYS . middle . . 36584 1 . 1 1 6 ASN 6 . A 6 ASN . middle . . 36584 1 . 1 1 7 PHE 7 . A 7 PHE . middle . . 36584 1 . 1 1 8 VAL 8 . A 8 VAL . middle . . 36584 1 . 1 1 9 TYR 9 . A 9 TYR . middle . . 36584 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36584 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Mo1853 _Entity.Type polymer _Entity.Polymer_common_type protein _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 ; LVSGCNFVYVKPCRGGR ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1858.217 _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 1 LEU . 36584 1 2 2 VAL . 36584 1 3 3 SER . 36584 1 4 4 GLY . 36584 1 5 5 CYS . 36584 1 6 6 ASN . 36584 1 7 7 PHE . 36584 1 8 8 VAL . 36584 1 9 9 TYR . 36584 1 10 10 VAL . 36584 1 11 11 LYS . 36584 1 12 12 PRO . 36584 1 13 13 CYS . 36584 1 14 14 ARG . 36584 1 15 15 GLY . 36584 1 16 16 GLY . 36584 1 17 17 ARG . 36584 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 . LEU 1 1 36584 1 . VAL 2 2 36584 1 . SER 3 3 36584 1 . GLY 4 4 36584 1 . CYS 5 5 36584 1 . ASN 6 6 36584 1 . PHE 7 7 36584 1 . VAL 8 8 36584 1 . TYR 9 9 36584 1 . VAL 10 10 36584 1 . LYS 11 11 36584 1 . PRO 12 12 36584 1 . CYS 13 13 36584 1 . ARG 14 14 36584 1 . GLY 15 15 36584 1 . GLY 16 16 36584 1 . ARG 17 17 36584 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 36584 _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 . 351660 organism . 'Conus monile' 'Conus monile' . . Eukaryota Metazoa Conus monile . . . . . . . . . . . . . 36584 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 36584 _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 . 'recombinant technology' "Escherichia coli 'BL21-Gold(DE3)pLysS AG'" . . 866768 Escherichia coli . . . . . . . . . . 36584 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36584 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '1 mM mo1853, 5 mM d-36 Dodecylphosphorylcholine, 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 mo1853 'natural abundance' 1 $assembly 1 $entity_1 . peptide 1 . . mM . . . . 36584 1 2 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36584 1 3 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36584 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 36584 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM mo1853, 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 mo1853 'natural abundance' 1 $assembly 1 $entity_1 . peptide 1 . . mM . . . . 36584 2 2 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36584 2 3 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36584 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 36584 _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' 0 . M 36584 1 pH 6 . pH 36584 1 pressure 1 . atm 36584 1 temperature 303 . K 36584 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 36584 _Sample_condition_list.ID 2 _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' 0 . M 36584 2 pH 6 . pH 36584 2 pressure 1 . atm 36584 2 temperature 278 . K 36584 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 36584 _Sample_condition_list.ID 3 _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' 0 . M 36584 3 pH 6 . pH 36584 3 pressure 1 . atm 36584 3 temperature 283 . K 36584 3 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID 36584 _Sample_condition_list.ID 4 _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' 0 . M 36584 4 pH 6 . pH 36584 4 pressure 1 . atm 36584 4 temperature 288 . K 36584 4 stop_ save_ save_sample_conditions_5 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_5 _Sample_condition_list.Entry_ID 36584 _Sample_condition_list.ID 5 _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' 0 . M 36584 5 pH 6 . pH 36584 5 pressure 1 . atm 36584 5 temperature 293 . K 36584 5 stop_ save_ save_sample_conditions_6 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_6 _Sample_condition_list.Entry_ID 36584 _Sample_condition_list.ID 6 _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' 0 . M 36584 6 pH 6 . pH 36584 6 pressure 1 . atm 36584 6 temperature 298 . K 36584 6 stop_ save_ save_sample_conditions_7 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_7 _Sample_condition_list.Entry_ID 36584 _Sample_condition_list.ID 7 _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' 0 . M 36584 7 pH 6 . pH 36584 7 pressure 1 . atm 36584 7 temperature 303 . K 36584 7 stop_ save_ save_sample_conditions_8 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_8 _Sample_condition_list.Entry_ID 36584 _Sample_condition_list.ID 8 _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' 0 . M 36584 8 pH 6 . pH 36584 8 pressure 1 . atm 36584 8 temperature 308 . K 36584 8 stop_ save_ save_sample_conditions_9 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_9 _Sample_condition_list.Entry_ID 36584 _Sample_condition_list.ID 9 _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' 0 . M 36584 9 pH 6 . pH 36584 9 pressure 1 . atm 36584 9 temperature 313 . K 36584 9 stop_ save_ save_sample_conditions_10 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_10 _Sample_condition_list.Entry_ID 36584 _Sample_condition_list.ID 10 _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' 0 . M 36584 10 pH 6 . pH 36584 10 pressure 1 . atm 36584 10 temperature 318 . K 36584 10 stop_ save_ save_sample_conditions_11 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_11 _Sample_condition_list.Entry_ID 36584 _Sample_condition_list.ID 11 _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' 0 . M 36584 11 pH 6 . pH 36584 11 pressure 1 . atm 36584 11 temperature 323 . K 36584 11 stop_ save_ save_sample_conditions_12 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_12 _Sample_condition_list.Entry_ID 36584 _Sample_condition_list.ID 12 _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' 0 . M 36584 12 pH 6 . pH 36584 12 pressure 1 . atm 36584 12 temperature 328 . K 36584 12 stop_ save_ save_sample_conditions_13 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_13 _Sample_condition_list.Entry_ID 36584 _Sample_condition_list.ID 13 _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' 0 . M 36584 13 pH 6 . pH 36584 13 pressure 1 . atm 36584 13 temperature 332 . K 36584 13 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36584 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 36584 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36584 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36584 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version 3.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 36584 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36584 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36584 _Software.ID 3 _Software.Type . _Software.Name CNS _Software.Version 1.3 _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' . . 36584 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36584 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36584 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 36584 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 36584 4 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 36584 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details '5 mm triple resonance cryoprobe with a single (z-axis) pulsed field gradient accessory' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list_1 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list_1 _NMR_spectrometer_list.Entry_ID 36584 _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 . 700 . . . 36584 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 36584 _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 '1D proton' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36584 1 2 '2D DQF-COSY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36584 1 3 '2D TOCSY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36584 1 4 '2D NOESY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36584 1 5 '2D ROESY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36584 1 6 '2D 1H-13C HSQC aliphatic' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36584 1 7 '2D TOCSY' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36584 1 8 '2D TOCSY' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36584 1 9 '2D TOCSY' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36584 1 10 '2D TOCSY' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 5 $sample_conditions_5 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36584 1 11 '2D TOCSY' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 6 $sample_conditions_6 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36584 1 12 '2D TOCSY' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 7 $sample_conditions_7 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36584 1 13 '2D TOCSY' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 8 $sample_conditions_8 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36584 1 14 '2D TOCSY' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 9 $sample_conditions_9 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36584 1 15 '2D TOCSY' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 10 $sample_conditions_10 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36584 1 16 '2D TOCSY' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 11 $sample_conditions_11 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36584 1 17 '2D TOCSY' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 12 $sample_conditions_12 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36584 1 18 '2D TOCSY' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 13 $sample_conditions_13 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36584 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 36584 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details 'Chemical shift referencing was done using external DSS' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 36584 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36584 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 36584 _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 '1D proton' 1 $sample_1 isotropic 36584 1 2 '2D DQF-COSY' 1 $sample_1 isotropic 36584 1 3 '2D TOCSY' 1 $sample_1 isotropic 36584 1 4 '2D NOESY' 1 $sample_1 isotropic 36584 1 5 '2D ROESY' 1 $sample_1 isotropic 36584 1 6 '2D 1H-13C HSQC aliphatic' 1 $sample_1 isotropic 36584 1 7 '2D TOCSY' 2 $sample_2 isotropic 36584 1 8 '2D TOCSY' 2 $sample_2 isotropic 36584 1 9 '2D TOCSY' 2 $sample_2 isotropic 36584 1 10 '2D TOCSY' 2 $sample_2 isotropic 36584 1 11 '2D TOCSY' 2 $sample_2 isotropic 36584 1 12 '2D TOCSY' 2 $sample_2 isotropic 36584 1 13 '2D TOCSY' 2 $sample_2 isotropic 36584 1 14 '2D TOCSY' 2 $sample_2 isotropic 36584 1 15 '2D TOCSY' 2 $sample_2 isotropic 36584 1 16 '2D TOCSY' 2 $sample_2 isotropic 36584 1 17 '2D TOCSY' 2 $sample_2 isotropic 36584 1 18 '2D TOCSY' 2 $sample_2 isotropic 36584 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 LEU HA H 1 4.053 . . 1 . . . . A 1 LEU HA . 36584 1 2 . 1 . 1 1 1 LEU HB2 H 1 1.706 . . . . . . . A 1 LEU HB2 . 36584 1 3 . 1 . 1 1 1 LEU HB3 H 1 1.696 . . . . . . . A 1 LEU HB3 . 36584 1 4 . 1 . 1 1 1 LEU HG H 1 1.609 . . 1 . . . . A 1 LEU HG . 36584 1 5 . 1 . 1 1 1 LEU HD11 H 1 0.904 . . . . . . . A 1 LEU HD11 . 36584 1 6 . 1 . 1 1 1 LEU HD12 H 1 0.904 . . . . . . . A 1 LEU HD12 . 36584 1 7 . 1 . 1 1 1 LEU HD13 H 1 0.904 . . . . . . . A 1 LEU HD13 . 36584 1 8 . 1 . 1 1 1 LEU HD21 H 1 0.905 . . . . . . . A 1 LEU HD21 . 36584 1 9 . 1 . 1 1 1 LEU HD22 H 1 0.905 . . . . . . . A 1 LEU HD22 . 36584 1 10 . 1 . 1 1 1 LEU HD23 H 1 0.905 . . . . . . . A 1 LEU HD23 . 36584 1 11 . 1 . 1 1 1 LEU CD1 C 13 24.814 . . . . . . . A 1 LEU CD1 . 36584 1 12 . 1 . 1 1 1 LEU CD2 C 13 24.814 . . . . . . . A 1 LEU CD2 . 36584 1 13 . 1 . 1 2 2 VAL H H 1 8.548 . . 1 . . . . A 2 VAL H . 36584 1 14 . 1 . 1 2 2 VAL HA H 1 4.188 . . 1 . . . . A 2 VAL HA . 36584 1 15 . 1 . 1 2 2 VAL HB H 1 2.048 . . 1 . . . . A 2 VAL HB . 36584 1 16 . 1 . 1 2 2 VAL HG11 H 1 0.925 . . . . . . . A 2 VAL HG11 . 36584 1 17 . 1 . 1 2 2 VAL HG12 H 1 0.925 . . . . . . . A 2 VAL HG12 . 36584 1 18 . 1 . 1 2 2 VAL HG13 H 1 0.925 . . . . . . . A 2 VAL HG13 . 36584 1 19 . 1 . 1 2 2 VAL HG21 H 1 0.923 . . . . . . . A 2 VAL HG21 . 36584 1 20 . 1 . 1 2 2 VAL HG22 H 1 0.923 . . . . . . . A 2 VAL HG22 . 36584 1 21 . 1 . 1 2 2 VAL HG23 H 1 0.923 . . . . . . . A 2 VAL HG23 . 36584 1 22 . 1 . 1 2 2 VAL CA C 13 57.346 . . 1 . . . . A 2 VAL CA . 36584 1 23 . 1 . 1 3 3 SER H H 1 8.421 . . 1 . . . . A 3 SER H . 36584 1 24 . 1 . 1 3 3 SER HA H 1 4.444 . . 1 . . . . A 3 SER HA . 36584 1 25 . 1 . 1 3 3 SER HB2 H 1 3.841 . . . . . . . A 3 SER HB2 . 36584 1 26 . 1 . 1 3 3 SER HB3 H 1 3.822 . . . . . . . A 3 SER HB3 . 36584 1 27 . 1 . 1 3 3 SER CA C 13 58.299 . . 1 . . . . A 3 SER CA . 36584 1 28 . 1 . 1 3 3 SER CB C 13 63.869 . . 1 . . . . A 3 SER CB . 36584 1 29 . 1 . 1 4 4 GLY H H 1 8.444 . . 1 . . . . A 4 GLY H . 36584 1 30 . 1 . 1 4 4 GLY HA2 H 1 3.968 . . . . . . . A 4 GLY HA2 . 36584 1 31 . 1 . 1 4 4 GLY HA3 H 1 3.971 . . . . . . . A 4 GLY HA3 . 36584 1 32 . 1 . 1 5 5 CYS H H 1 8.271 . . 1 . . . . A 5 CYS H . 36584 1 33 . 1 . 1 5 5 CYS HA H 1 4.654 . . 1 . . . . A 5 CYS HA . 36584 1 34 . 1 . 1 5 5 CYS HB2 H 1 2.980 . . . . . . . A 5 CYS HB2 . 36584 1 35 . 1 . 1 5 5 CYS HB3 H 1 3.101 . . . . . . . A 5 CYS HB3 . 36584 1 36 . 1 . 1 5 5 CYS CA C 13 55.782 . . 1 . . . . A 5 CYS CA . 36584 1 37 . 1 . 1 6 6 ASN H H 1 8.428 . . 1 . . . . A 6 ASN H . 36584 1 38 . 1 . 1 6 6 ASN HA H 1 4.445 . . 1 . . . . A 6 ASN HA . 36584 1 39 . 1 . 1 6 6 ASN HB2 H 1 2.518 . . . . . . . A 6 ASN HB2 . 36584 1 40 . 1 . 1 6 6 ASN HB3 H 1 2.518 . . . . . . . A 6 ASN HB3 . 36584 1 41 . 1 . 1 6 6 ASN HD21 H 1 6.752 . . . . . . . A 6 ASN HD21 . 36584 1 42 . 1 . 1 6 6 ASN HD22 H 1 7.362 . . . . . . . A 6 ASN HD22 . 36584 1 43 . 1 . 1 6 6 ASN CA C 13 54.203 . . 1 . . . . A 6 ASN CA . 36584 1 44 . 1 . 1 7 7 PHE H H 1 7.970 . . 1 . . . . A 7 PHE H . 36584 1 45 . 1 . 1 7 7 PHE HA H 1 4.559 . . 1 . . . . A 7 PHE HA . 36584 1 46 . 1 . 1 7 7 PHE HB2 H 1 3.158 . . . . . . . A 7 PHE HB2 . 36584 1 47 . 1 . 1 7 7 PHE HB3 H 1 2.941 . . . . . . . A 7 PHE HB3 . 36584 1 48 . 1 . 1 7 7 PHE HD1 H 1 7.240 . . . . . . . A 7 PHE HD1 . 36584 1 49 . 1 . 1 7 7 PHE HD2 H 1 7.240 . . . . . . . A 7 PHE HD2 . 36584 1 50 . 1 . 1 7 7 PHE HE1 H 1 7.342 . . . . . . . A 7 PHE HE1 . 36584 1 51 . 1 . 1 7 7 PHE HE2 H 1 7.342 . . . . . . . A 7 PHE HE2 . 36584 1 52 . 1 . 1 7 7 PHE HZ H 1 7.300 . . 1 . . . . A 7 PHE HZ . 36584 1 53 . 1 . 1 8 8 VAL H H 1 7.674 . . 1 . . . . A 8 VAL H . 36584 1 54 . 1 . 1 8 8 VAL HA H 1 3.946 . . 1 . . . . A 8 VAL HA . 36584 1 55 . 1 . 1 8 8 VAL HB H 1 1.960 . . 1 . . . . A 8 VAL HB . 36584 1 56 . 1 . 1 8 8 VAL HG11 H 1 0.805 . . . . . . . A 8 VAL HG11 . 36584 1 57 . 1 . 1 8 8 VAL HG12 H 1 0.805 . . . . . . . A 8 VAL HG12 . 36584 1 58 . 1 . 1 8 8 VAL HG13 H 1 0.805 . . . . . . . A 8 VAL HG13 . 36584 1 59 . 1 . 1 8 8 VAL HG21 H 1 0.795 . . . . . . . A 8 VAL HG21 . 36584 1 60 . 1 . 1 8 8 VAL HG22 H 1 0.795 . . . . . . . A 8 VAL HG22 . 36584 1 61 . 1 . 1 8 8 VAL HG23 H 1 0.795 . . . . . . . A 8 VAL HG23 . 36584 1 62 . 1 . 1 8 8 VAL CA C 13 62.788 . . 1 . . . . A 8 VAL CA . 36584 1 63 . 1 . 1 8 8 VAL CG1 C 13 20.736 . . . . . . . A 8 VAL CG1 . 36584 1 64 . 1 . 1 9 9 TYR H H 1 7.897 . . 1 . . . . A 9 TYR H . 36584 1 65 . 1 . 1 9 9 TYR HA H 1 4.581 . . 1 . . . . A 9 TYR HA . 36584 1 66 . 1 . 1 9 9 TYR HB2 H 1 2.908 . . . . . . . A 9 TYR HB2 . 36584 1 67 . 1 . 1 9 9 TYR HB3 H 1 3.145 . . . . . . . A 9 TYR HB3 . 36584 1 68 . 1 . 1 9 9 TYR HD1 H 1 7.064 . . . . . . . A 9 TYR HD1 . 36584 1 69 . 1 . 1 9 9 TYR HD2 H 1 7.064 . . . . . . . A 9 TYR HD2 . 36584 1 70 . 1 . 1 9 9 TYR HE1 H 1 6.778 . . . . . . . A 9 TYR HE1 . 36584 1 71 . 1 . 1 9 9 TYR HE2 H 1 6.778 . . . . . . . A 9 TYR HE2 . 36584 1 72 . 1 . 1 9 9 TYR CA C 13 57.855 . . 1 . . . . A 9 TYR CA . 36584 1 73 . 1 . 1 10 10 VAL H H 1 7.332 . . 1 . . . . A 10 VAL H . 36584 1 74 . 1 . 1 10 10 VAL HA H 1 4.199 . . 1 . . . . A 10 VAL HA . 36584 1 75 . 1 . 1 10 10 VAL HB H 1 2.033 . . 1 . . . . A 10 VAL HB . 36584 1 76 . 1 . 1 10 10 VAL HG11 H 1 0.898 . . . . . . . A 10 VAL HG11 . 36584 1 77 . 1 . 1 10 10 VAL HG12 H 1 0.898 . . . . . . . A 10 VAL HG12 . 36584 1 78 . 1 . 1 10 10 VAL HG13 H 1 0.898 . . . . . . . A 10 VAL HG13 . 36584 1 79 . 1 . 1 10 10 VAL HG21 H 1 0.917 . . . . . . . A 10 VAL HG21 . 36584 1 80 . 1 . 1 10 10 VAL HG22 H 1 0.917 . . . . . . . A 10 VAL HG22 . 36584 1 81 . 1 . 1 10 10 VAL HG23 H 1 0.917 . . . . . . . A 10 VAL HG23 . 36584 1 82 . 1 . 1 10 10 VAL CA C 13 62.046 . . 1 . . . . A 10 VAL CA . 36584 1 83 . 1 . 1 10 10 VAL CB C 13 32.371 . . 1 . . . . A 10 VAL CB . 36584 1 84 . 1 . 1 11 11 LYS H H 1 8.176 . . 1 . . . . A 11 LYS H . 36584 1 85 . 1 . 1 11 11 LYS HA H 1 4.347 . . 1 . . . . A 11 LYS HA . 36584 1 86 . 1 . 1 11 11 LYS HB2 H 1 1.688 . . . . . . . A 11 LYS HB2 . 36584 1 87 . 1 . 1 11 11 LYS HB3 H 1 1.688 . . . . . . . A 11 LYS HB3 . 36584 1 88 . 1 . 1 11 11 LYS HG2 H 1 1.336 . . . . . . . A 11 LYS HG2 . 36584 1 89 . 1 . 1 11 11 LYS HG3 H 1 1.336 . . . . . . . A 11 LYS HG3 . 36584 1 90 . 1 . 1 11 11 LYS HD2 H 1 1.412 . . . . . . . A 11 LYS HD2 . 36584 1 91 . 1 . 1 11 11 LYS HD3 H 1 1.412 . . . . . . . A 11 LYS HD3 . 36584 1 92 . 1 . 1 11 11 LYS HE2 H 1 2.933 . . . . . . . A 11 LYS HE2 . 36584 1 93 . 1 . 1 11 11 LYS HE3 H 1 2.933 . . . . . . . A 11 LYS HE3 . 36584 1 94 . 1 . 1 11 11 LYS CA C 13 54.402 . . 1 . . . . A 11 LYS CA . 36584 1 95 . 1 . 1 11 11 LYS CB C 13 33.263 . . 1 . . . . A 11 LYS CB . 36584 1 96 . 1 . 1 11 11 LYS CG C 13 22.719 . . 1 . . . . A 11 LYS CG . 36584 1 97 . 1 . 1 11 11 LYS CD C 13 24.779 . . 1 . . . . A 11 LYS CD . 36584 1 98 . 1 . 1 11 11 LYS CE C 13 38.666 . . 1 . . . . A 11 LYS CE . 36584 1 99 . 1 . 1 12 12 PRO HA H 1 4.604 . . 1 . . . . A 12 PRO HA . 36584 1 100 . 1 . 1 12 12 PRO HB2 H 1 2.289 . . . . . . . A 12 PRO HB2 . 36584 1 101 . 1 . 1 12 12 PRO HB3 H 1 2.123 . . . . . . . A 12 PRO HB3 . 36584 1 102 . 1 . 1 12 12 PRO HG2 H 1 1.941 . . . . . . . A 12 PRO HG2 . 36584 1 103 . 1 . 1 12 12 PRO HG3 H 1 1.767 . . . . . . . A 12 PRO HG3 . 36584 1 104 . 1 . 1 12 12 PRO HD2 H 1 3.551 . . . . . . . A 12 PRO HD2 . 36584 1 105 . 1 . 1 12 12 PRO HD3 H 1 3.480 . . . . . . . A 12 PRO HD3 . 36584 1 106 . 1 . 1 12 12 PRO CA C 13 62.844 . . 1 . . . . A 12 PRO CA . 36584 1 107 . 1 . 1 12 12 PRO CB C 13 34.206 . . 1 . . . . A 12 PRO CB . 36584 1 108 . 1 . 1 12 12 PRO CG C 13 24.579 . . 1 . . . . A 12 PRO CG . 36584 1 109 . 1 . 1 12 12 PRO CD C 13 50.047 . . 1 . . . . A 12 PRO CD . 36584 1 110 . 1 . 1 13 13 CYS H H 1 8.735 . . 1 . . . . A 13 CYS H . 36584 1 111 . 1 . 1 13 13 CYS HA H 1 4.598 . . 1 . . . . A 13 CYS HA . 36584 1 112 . 1 . 1 13 13 CYS HB2 H 1 3.102 . . . . . . . A 13 CYS HB2 . 36584 1 113 . 1 . 1 13 13 CYS HB3 H 1 3.070 . . . . . . . A 13 CYS HB3 . 36584 1 114 . 1 . 1 14 14 ARG H H 1 8.467 . . 1 . . . . A 14 ARG H . 36584 1 115 . 1 . 1 14 14 ARG HA H 1 4.386 . . 1 . . . . A 14 ARG HA . 36584 1 116 . 1 . 1 14 14 ARG HB2 H 1 1.855 . . . . . . . A 14 ARG HB2 . 36584 1 117 . 1 . 1 14 14 ARG HB3 H 1 1.733 . . . . . . . A 14 ARG HB3 . 36584 1 118 . 1 . 1 14 14 ARG HG2 H 1 1.612 . . . . . . . A 14 ARG HG2 . 36584 1 119 . 1 . 1 14 14 ARG HG3 H 1 1.612 . . . . . . . A 14 ARG HG3 . 36584 1 120 . 1 . 1 14 14 ARG HD2 H 1 3.163 . . . . . . . A 14 ARG HD2 . 36584 1 121 . 1 . 1 14 14 ARG HD3 H 1 3.163 . . . . . . . A 14 ARG HD3 . 36584 1 122 . 1 . 1 14 14 ARG HE H 1 7.177 . . 1 . . . . A 14 ARG HE . 36584 1 123 . 1 . 1 15 15 GLY H H 1 8.360 . . 1 . . . . A 15 GLY H . 36584 1 124 . 1 . 1 15 15 GLY HA2 H 1 3.952 . . . . . . . A 15 GLY HA2 . 36584 1 125 . 1 . 1 15 15 GLY HA3 H 1 3.952 . . . . . . . A 15 GLY HA3 . 36584 1 126 . 1 . 1 16 16 GLY H H 1 8.153 . . 1 . . . . A 16 GLY H . 36584 1 127 . 1 . 1 16 16 GLY HA2 H 1 3.901 . . . . . . . A 16 GLY HA2 . 36584 1 128 . 1 . 1 16 16 GLY HA3 H 1 3.902 . . . . . . . A 16 GLY HA3 . 36584 1 129 . 1 . 1 16 16 GLY CA C 13 45.169 . . 1 . . . . A 16 GLY CA . 36584 1 130 . 1 . 1 17 17 ARG H H 1 7.844 . . 1 . . . . A 17 ARG H . 36584 1 131 . 1 . 1 17 17 ARG HA H 1 4.184 . . 1 . . . . A 17 ARG HA . 36584 1 132 . 1 . 1 17 17 ARG HB2 H 1 1.689 . . . . . . . A 17 ARG HB2 . 36584 1 133 . 1 . 1 17 17 ARG HB3 H 1 1.829 . . . . . . . A 17 ARG HB3 . 36584 1 134 . 1 . 1 17 17 ARG HG2 H 1 1.569 . . . . . . . A 17 ARG HG2 . 36584 1 135 . 1 . 1 17 17 ARG HG3 H 1 1.571 . . . . . . . A 17 ARG HG3 . 36584 1 136 . 1 . 1 17 17 ARG HD2 H 1 3.161 . . . . . . . A 17 ARG HD2 . 36584 1 137 . 1 . 1 17 17 ARG HD3 H 1 3.163 . . . . . . . A 17 ARG HD3 . 36584 1 138 . 1 . 1 17 17 ARG HE H 1 7.140 . . 1 . . . . A 17 ARG HE . 36584 1 stop_ save_