data_21100 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 21100 _Entry.Title ; Solution structure of M-MYRTX-Tb1a peptide (Bicarinalin) from Ant peptide venom. ; _Entry.Type macromolecule _Entry.Version_type new _Entry.Submission_date 2022-07-12 _Entry.Accession_date 2022-12-04 _Entry.Last_release_date 2022-12-04 _Entry.Original_release_date 2022-12-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.0.9.14 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Francoise PAQUET . . . . 21100 2 Laurence JOUVENSAL . . . . 21100 3 Karine LOTH . . . . 21100 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 21100 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'CNRS UPR-4301 - Centre de Biophysique Moleculaire' . 21100 2 . 'UFR CoST, Universite ORLEANS' . 21100 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID alpha-helix . 21100 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 21100 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 80 21100 '15N chemical shifts' 18 21100 '1H chemical shifts' 164 21100 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-06-01 2022-07-11 update author 'update entry citation' 21100 1 . . 2022-12-24 2022-07-11 original author 'original release' 21100 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 21098 'Solution structure of the Secapin-like peptide U17-MYRTX-Tb1a from Ant venom.' 21100 BMRB 21099 'Solution structure of U3-MYRTX-Tb1a peptide from Ant venom.' 21100 BMRB 21101 'Solution structure of U9-MYRTX-Tb1a from Ant peptide venom.' 21100 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 21100 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36879819 _Citation.DOI 10.1016/j.isci.2023.106157 _Citation.Full_citation . _Citation.Title ; The mechanism underlying toxicity of a venom peptide against insects reveals how ants are master at disrupting membranes. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev iScience _Citation.Journal_name_full iScience _Citation.Journal_volume 26 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 106157 _Citation.Page_last 106157 _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 Steven Ascoet S . . . 21100 1 2 Axel Touchard A . . . 21100 1 3 Nathan Tene N . . . 21100 1 4 Benjamin Lefranc B . . . 21100 1 5 Jerome Leprince J . . . 21100 1 6 Francoise Paquet F . . . 21100 1 7 Laurence Jouvensal L . . . 21100 1 8 Valentine Barasse V . . . 21100 1 9 Michel Treilhou M . . . 21100 1 10 Arnaud Billet A . . . 21100 1 11 Elsa Bonnafe E . . . 21100 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 21100 _Assembly.ID 1 _Assembly.Name M-MYRTX-Tb1a _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 M-MYRTX-Tb1a 1 $M-MYRTX-Tb1a A . yes native no no . . . 21100 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID antimicrobial 21100 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_M-MYRTX-Tb1a _Entity.Sf_category entity _Entity.Sf_framecode M-MYRTX-Tb1a _Entity.Entry_ID 21100 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name M-MYRTX-Tb1a _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 ; KIKIPWGKVKDFLVGGMKAV X ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2235.839 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Other name: Bicarinalin' _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 LYS . 21100 1 2 2 ILE . 21100 1 3 3 LYS . 21100 1 4 4 ILE . 21100 1 5 5 PRO . 21100 1 6 6 TRP . 21100 1 7 7 GLY . 21100 1 8 8 LYS . 21100 1 9 9 VAL . 21100 1 10 10 LYS . 21100 1 11 11 ASP . 21100 1 12 12 PHE . 21100 1 13 13 LEU . 21100 1 14 14 VAL . 21100 1 15 15 GLY . 21100 1 16 16 GLY . 21100 1 17 17 MET . 21100 1 18 18 LYS . 21100 1 19 19 ALA . 21100 1 20 20 VAL . 21100 1 21 21 NH2 . 21100 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . LYS 1 1 21100 1 . ILE 2 2 21100 1 . LYS 3 3 21100 1 . ILE 4 4 21100 1 . PRO 5 5 21100 1 . TRP 6 6 21100 1 . GLY 7 7 21100 1 . LYS 8 8 21100 1 . VAL 9 9 21100 1 . LYS 10 10 21100 1 . ASP 11 11 21100 1 . PHE 12 12 21100 1 . LEU 13 13 21100 1 . VAL 14 14 21100 1 . GLY 15 15 21100 1 . GLY 16 16 21100 1 . MET 17 17 21100 1 . LYS 18 18 21100 1 . ALA 19 19 21100 1 . VAL 20 20 21100 1 . NH2 21 21 21100 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 21100 _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 $M-MYRTX-Tb1a . 219812 organism . 'Tetramorium bicarinatum' ants . . Eukaryota Metazoa Tetramorium bicarinatum . . . . . . . . . . . . . 21100 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 21100 _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 $M-MYRTX-Tb1a . 'chemical synthesis' . . . . . . . . . . . . . . . . 21100 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 21100 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _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 . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _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 'H2 N' _Chem_comp.Formula_weight 16.023 _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 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _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 InChI=1/H3N/h1H3 InChI InChI 1.02b 21100 NH2 N SMILES ACDLabs 10.04 21100 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 21100 NH2 [NH2] SMILES CACTVS 3.341 21100 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 21100 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 21100 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 21100 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 21100 NH2 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 . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 21100 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 21100 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 21100 NH2 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 HN1 N N 1 . 21100 NH2 2 . SING N HN2 N N 2 . 21100 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 21100 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% TFE-d2' _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 M-MYRTX-Tb1a 'natural abundance' 1 $assembly 1 $M-MYRTX-Tb1a . protein 1.2 . . mM 0.05 . . . 21100 1 2 TFE-d2 [U-2H] . . . . . solvent 100 . . % . . . . 21100 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 21100 _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 pH 4.6 0.2 pH 21100 1 temperature 298 . K 21100 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 21100 _Software.ID 1 _Software.Type . _Software.Name ARIA _Software.Version 2.3.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 21100 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure solution' . 21100 1 stop_ save_ save_CCPNMR _Software.Sf_category software _Software.Sf_framecode CCPNMR _Software.Entry_ID 21100 _Software.ID 2 _Software.Type . _Software.Name CCPNMR _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 21100 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 21100 2 'data analysis' . 21100 2 'peak picking' . 21100 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 21100 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 21100 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 21100 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Avance_III_HD _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Avance_III_HD _NMR_spectrometer.Entry_ID 21100 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 21100 _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 'Avance III HD' Bruker Avance . 700 'with cryoprobe' . . 21100 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 21100 _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 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Avance_III_HD . . . . . . . . . . . . . . . . . 21100 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Avance_III_HD . . . . . . . . . . . . . . . . . 21100 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Avance_III_HD . . . . . . . . . . . . . . . . . 21100 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Avance_III_HD . . . . . . . . . . . . . . . . . 21100 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 21100 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 21100 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 21100 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 21100 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 21100 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 21100 1 3 '2D 1H-15N HSQC' 1 $sample_1 isotropic 21100 1 4 '2D 1H-13C HSQC' 1 $sample_1 isotropic 21100 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $CCPNMR . . 21100 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 LYS HA H 1 3.79 . . 1 . . . . . 1 Lys HA . 21100 1 2 . 1 . 1 1 1 LYS HB2 H 1 1.96 . . 2 . . . . . 1 Lys HB2 . 21100 1 3 . 1 . 1 1 1 LYS HB3 H 1 1.98 . . 2 . . . . . 1 Lys HB3 . 21100 1 4 . 1 . 1 1 1 LYS HD2 H 1 1.88 . . 2 . . . . . 1 Lys HD2 . 21100 1 5 . 1 . 1 1 1 LYS HD3 H 1 1.88 . . 2 . . . . . 1 Lys HD3 . 21100 1 6 . 1 . 1 1 1 LYS HE2 H 1 3.20 . . 2 . . . . . 1 Lys HE2 . 21100 1 7 . 1 . 1 1 1 LYS HE3 H 1 3.20 . . 2 . . . . . 1 Lys HE3 . 21100 1 8 . 1 . 1 1 1 LYS HG2 H 1 1.65 . . 2 . . . . . 1 Lys HG2 . 21100 1 9 . 1 . 1 1 1 LYS HG3 H 1 1.65 . . 2 . . . . . 1 Lys HG3 . 21100 1 10 . 1 . 1 1 1 LYS CA C 13 56.95 . . 1 . . . . . 1 Lys CA . 21100 1 11 . 1 . 1 1 1 LYS CB C 13 31.61 . . 1 . . . . . 1 Lys CB . 21100 1 12 . 1 . 1 1 1 LYS CD C 13 29.27 . . 1 . . . . . 1 Lys CD . 21100 1 13 . 1 . 1 1 1 LYS CE C 13 42.3 . . 1 . . . . . 1 Lys CE . 21100 1 14 . 1 . 1 1 1 LYS CG C 13 24.63 . . 1 . . . . . 1 Lys CG . 21100 1 15 . 1 . 1 2 2 ILE H H 1 7.95 . . 1 . . . . . 2 Ile H . 21100 1 16 . 1 . 1 2 2 ILE HA H 1 4.36 . . 1 . . . . . 2 Ile HA . 21100 1 17 . 1 . 1 2 2 ILE HB H 1 2.01 . . 1 . . . . . 2 Ile HB . 21100 1 18 . 1 . 1 2 2 ILE HD11 H 1 1.06 . . 1 . . . . . 2 Ile HD . 21100 1 19 . 1 . 1 2 2 ILE HD12 H 1 1.06 . . 1 . . . . . 2 Ile HD . 21100 1 20 . 1 . 1 2 2 ILE HD13 H 1 1.06 . . 1 . . . . . 2 Ile HD . 21100 1 21 . 1 . 1 2 2 ILE HG12 H 1 1.69 . . 2 . . . . . 2 Ile HG12 . 21100 1 22 . 1 . 1 2 2 ILE HG13 H 1 1.35 . . 2 . . . . . 2 Ile HG13 . 21100 1 23 . 1 . 1 2 2 ILE HG21 H 1 1.08 . . 1 . . . . . 2 Ile HG2 . 21100 1 24 . 1 . 1 2 2 ILE HG22 H 1 1.08 . . 1 . . . . . 2 Ile HG2 . 21100 1 25 . 1 . 1 2 2 ILE HG23 H 1 1.08 . . 1 . . . . . 2 Ile HG2 . 21100 1 26 . 1 . 1 2 2 ILE CA C 13 61.17 . . 1 . . . . . 2 Ile CA . 21100 1 27 . 1 . 1 2 2 ILE CB C 13 39.39 . . 1 . . . . . 2 Ile CB . 21100 1 28 . 1 . 1 2 2 ILE CD1 C 13 12.4 . . 1 . . . . . 2 Ile CD . 21100 1 29 . 1 . 1 2 2 ILE CG1 C 13 27.24 . . 1 . . . . . 2 Ile CG1 . 21100 1 30 . 1 . 1 2 2 ILE CG2 C 13 17.03 . . 1 . . . . . 2 Ile CG2 . 21100 1 31 . 1 . 1 3 3 LYS H H 1 8.23 . . 1 . . . . . 3 Lys H . 21100 1 32 . 1 . 1 3 3 LYS HA H 1 4.59 . . 1 . . . . . 3 Lys HA . 21100 1 33 . 1 . 1 3 3 LYS HB2 H 1 1.97 . . 2 . . . . . 3 Lys HB2 . 21100 1 34 . 1 . 1 3 3 LYS HB3 H 1 1.88 . . 2 . . . . . 3 Lys HB3 . 21100 1 35 . 1 . 1 3 3 LYS HD2 H 1 1.88 . . 2 . . . . . 3 Lys HD2 . 21100 1 36 . 1 . 1 3 3 LYS HD3 H 1 1.88 . . 2 . . . . . 3 Lys HD3 . 21100 1 37 . 1 . 1 3 3 LYS HE2 H 1 3.17 . . 2 . . . . . 3 Lys HE2 . 21100 1 38 . 1 . 1 3 3 LYS HE3 H 1 3.17 . . 2 . . . . . 3 Lys HE3 . 21100 1 39 . 1 . 1 3 3 LYS HG2 H 1 1.53 . . 2 . . . . . 3 Lys HG2 . 21100 1 40 . 1 . 1 3 3 LYS HG3 H 1 1.64 . . 2 . . . . . 3 Lys HG3 . 21100 1 41 . 1 . 1 3 3 LYS CA C 13 55.87 . . 1 . . . . . 3 Lys CA . 21100 1 42 . 1 . 1 3 3 LYS CB C 13 33.07 . . 1 . . . . . 3 Lys CB . 21100 1 43 . 1 . 1 3 3 LYS CD C 13 29.18 . . 1 . . . . . 3 Lys CD . 21100 1 44 . 1 . 1 3 3 LYS CE C 13 42.27 . . 1 . . . . . 3 Lys CE . 21100 1 45 . 1 . 1 3 3 LYS CG C 13 24.75 . . 1 . . . . . 3 Lys CG . 21100 1 46 . 1 . 1 3 3 LYS N N 15 126.36 . . 1 . . . . . 3 Lys N . 21100 1 47 . 1 . 1 4 4 ILE H H 1 7.83 . . 1 . . . . . 4 Ile H . 21100 1 48 . 1 . 1 4 4 ILE HA H 1 4.47 . . 1 . . . . . 4 Ile HA . 21100 1 49 . 1 . 1 4 4 ILE HB H 1 1.64 . . 1 . . . . . 4 Ile HB . 21100 1 50 . 1 . 1 4 4 ILE HD11 H 1 0.88 . . 1 . . . . . 4 Ile HD . 21100 1 51 . 1 . 1 4 4 ILE HD12 H 1 0.88 . . 1 . . . . . 4 Ile HD . 21100 1 52 . 1 . 1 4 4 ILE HD13 H 1 0.88 . . 1 . . . . . 4 Ile HD . 21100 1 53 . 1 . 1 4 4 ILE HG12 H 1 1.17 . . 2 . . . . . 4 Ile HG12 . 21100 1 54 . 1 . 1 4 4 ILE HG13 H 1 1.52 . . 2 . . . . . 4 Ile HG13 . 21100 1 55 . 1 . 1 4 4 ILE HG21 H 1 0.59 . . 1 . . . . . 4 Ile HG2 . 21100 1 56 . 1 . 1 4 4 ILE HG22 H 1 0.59 . . 1 . . . . . 4 Ile HG2 . 21100 1 57 . 1 . 1 4 4 ILE HG23 H 1 0.59 . . 1 . . . . . 4 Ile HG2 . 21100 1 58 . 1 . 1 4 4 ILE CA C 13 58.19 . . 1 . . . . . 4 Ile CA . 21100 1 59 . 1 . 1 4 4 ILE CB C 13 39.44 . . 1 . . . . . 4 Ile CB . 21100 1 60 . 1 . 1 4 4 ILE CD1 C 13 11.86 . . 1 . . . . . 4 Ile CD . 21100 1 61 . 1 . 1 4 4 ILE CG1 C 13 26.97 . . 1 . . . . . 4 Ile CG1 . 21100 1 62 . 1 . 1 4 4 ILE CG2 C 13 16.09 . . 1 . . . . . 4 Ile CG2 . 21100 1 63 . 1 . 1 5 5 PRO HA H 1 4.76 . . 1 . . . . . 5 Pro HA . 21100 1 64 . 1 . 1 5 5 PRO HB2 H 1 2.32 . . 2 . . . . . 5 Pro HB2 . 21100 1 65 . 1 . 1 5 5 PRO HB3 H 1 2.23 . . 2 . . . . . 5 Pro HB3 . 21100 1 66 . 1 . 1 5 5 PRO HD2 H 1 3.59 . . 2 . . . . . 5 Pro HD2 . 21100 1 67 . 1 . 1 5 5 PRO HD3 H 1 3.96 . . 2 . . . . . 5 Pro HD3 . 21100 1 68 . 1 . 1 5 5 PRO HG2 H 1 2.17 . . 2 . . . . . 5 Pro HG2 . 21100 1 69 . 1 . 1 5 5 PRO HG3 H 1 2.17 . . 2 . . . . . 5 Pro HG3 . 21100 1 70 . 1 . 1 5 5 PRO CB C 13 30.4 . . 1 . . . . . 5 Pro CB . 21100 1 71 . 1 . 1 5 5 PRO CD C 13 50.61 . . 1 . . . . . 5 Pro CD . 21100 1 72 . 1 . 1 5 5 PRO CG C 13 27.17 . . 1 . . . . . 5 Pro CG . 21100 1 73 . 1 . 1 6 6 TRP H H 1 8.06 . . 1 . . . . . 6 Trp H . 21100 1 74 . 1 . 1 6 6 TRP HA H 1 4.64 . . 1 . . . . . 6 Trp HA . 21100 1 75 . 1 . 1 6 6 TRP HB2 H 1 3.48 . . 2 . . . . . 6 Trp HB2 . 21100 1 76 . 1 . 1 6 6 TRP HB3 H 1 3.46 . . 2 . . . . . 6 Trp HB3 . 21100 1 77 . 1 . 1 6 6 TRP HD1 H 1 7.46 . . 1 . . . . . 6 Trp HD1 . 21100 1 78 . 1 . 1 6 6 TRP HE1 H 1 9.99 . . 1 . . . . . 6 Trp HE1 . 21100 1 79 . 1 . 1 6 6 TRP HE3 H 1 7.72 . . 1 . . . . . 6 Trp HE3 . 21100 1 80 . 1 . 1 6 6 TRP HH2 H 1 7.38 . . 1 . . . . . 6 Trp HH2 . 21100 1 81 . 1 . 1 6 6 TRP HZ2 H 1 7.28 . . 1 . . . . . 6 Trp HZ2 . 21100 1 82 . 1 . 1 6 6 TRP HZ3 H 1 7.63 . . 1 . . . . . 6 Trp HZ3 . 21100 1 83 . 1 . 1 6 6 TRP CA C 13 59.63 . . 1 . . . . . 6 Trp CA . 21100 1 84 . 1 . 1 6 6 TRP CB C 13 29.62 . . 1 . . . . . 6 Trp CB . 21100 1 85 . 1 . 1 6 6 TRP CD1 C 13 127.08 . . 1 . . . . . 6 Trp CD1 . 21100 1 86 . 1 . 1 6 6 TRP CE3 C 13 120.49 . . 1 . . . . . 6 Trp CE3 . 21100 1 87 . 1 . 1 6 6 TRP CH2 C 13 124.69 . . 1 . . . . . 6 Trp CH2 . 21100 1 88 . 1 . 1 6 6 TRP CZ2 C 13 114.57 . . 1 . . . . . 6 Trp CZ2 . 21100 1 89 . 1 . 1 6 6 TRP CZ3 C 13 121.96 . . 1 . . . . . 6 Trp CZ3 . 21100 1 90 . 1 . 1 6 6 TRP N N 15 123.84 . . 1 . . . . . 6 Trp N . 21100 1 91 . 1 . 1 6 6 TRP NE1 N 15 128.36 . . 1 . . . . . 6 Trp NE1 . 21100 1 92 . 1 . 1 7 7 GLY H H 1 8.59 . . 1 . . . . . 7 Gly H . 21100 1 93 . 1 . 1 7 7 GLY HA2 H 1 3.96 . . 2 . . . . . 7 Gly HA2 . 21100 1 94 . 1 . 1 7 7 GLY HA3 H 1 4.02 . . 2 . . . . . 7 Gly HA3 . 21100 1 95 . 1 . 1 7 7 GLY CA C 13 46.76 . . 1 . . . . . 7 Gly CA . 21100 1 96 . 1 . 1 7 7 GLY N N 15 106.29 . . 1 . . . . . 7 Gly N . 21100 1 97 . 1 . 1 8 8 LYS H H 1 7.85 . . 1 . . . . . 8 Lys H . 21100 1 98 . 1 . 1 8 8 LYS HA H 1 4.58 . . 1 . . . . . 8 Lys HA . 21100 1 99 . 1 . 1 8 8 LYS HB2 H 1 2.06 . . 2 . . . . . 8 Lys HB2 . 21100 1 100 . 1 . 1 8 8 LYS HB3 H 1 2.13 . . 2 . . . . . 8 Lys HB3 . 21100 1 101 . 1 . 1 8 8 LYS HD2 H 1 1.91 . . 2 . . . . . 8 Lys HD2 . 21100 1 102 . 1 . 1 8 8 LYS HD3 H 1 1.91 . . 2 . . . . . 8 Lys HD3 . 21100 1 103 . 1 . 1 8 8 LYS HE2 H 1 3.15 . . 2 . . . . . 8 Lys HE2 . 21100 1 104 . 1 . 1 8 8 LYS HE3 H 1 3.15 . . 2 . . . . . 8 Lys HE3 . 21100 1 105 . 1 . 1 8 8 LYS HG2 H 1 1.68 . . 2 . . . . . 8 Lys HG2 . 21100 1 106 . 1 . 1 8 8 LYS HG3 H 1 1.68 . . 2 . . . . . 8 Lys HG3 . 21100 1 107 . 1 . 1 8 8 LYS CA C 13 57 . . 1 . . . . . 8 Lys CA . 21100 1 108 . 1 . 1 8 8 LYS CB C 13 32.38 . . 1 . . . . . 8 Lys CB . 21100 1 109 . 1 . 1 8 8 LYS CD C 13 28.45 . . 1 . . . . . 8 Lys CD . 21100 1 110 . 1 . 1 8 8 LYS CE C 13 42.15 . . 1 . . . . . 8 Lys CE . 21100 1 111 . 1 . 1 8 8 LYS CG C 13 24.58 . . 1 . . . . . 8 Lys CG . 21100 1 112 . 1 . 1 8 8 LYS N N 15 120.03 . . 1 . . . . . 8 Lys N . 21100 1 113 . 1 . 1 9 9 VAL H H 1 7.77 . . 1 . . . . . 9 Val H . 21100 1 114 . 1 . 1 9 9 VAL HA H 1 3.92 . . 1 . . . . . 9 Val HA . 21100 1 115 . 1 . 1 9 9 VAL HB H 1 2.38 . . 1 . . . . . 9 Val HB . 21100 1 116 . 1 . 1 9 9 VAL HG11 H 1 1.14 . . 2 . . . . . 9 Val HG1 . 21100 1 117 . 1 . 1 9 9 VAL HG12 H 1 1.14 . . 2 . . . . . 9 Val HG1 . 21100 1 118 . 1 . 1 9 9 VAL HG13 H 1 1.14 . . 2 . . . . . 9 Val HG1 . 21100 1 119 . 1 . 1 9 9 VAL HG21 H 1 1.18 . . 2 . . . . . 9 Val HG2 . 21100 1 120 . 1 . 1 9 9 VAL HG22 H 1 1.18 . . 2 . . . . . 9 Val HG2 . 21100 1 121 . 1 . 1 9 9 VAL HG23 H 1 1.18 . . 2 . . . . . 9 Val HG2 . 21100 1 122 . 1 . 1 9 9 VAL CA C 13 66.3 . . 1 . . . . . 9 Val CA . 21100 1 123 . 1 . 1 9 9 VAL CB C 13 32.05 . . 1 . . . . . 9 Val CB . 21100 1 124 . 1 . 1 9 9 VAL CG1 C 13 21.67 . . 2 . . . . . 9 Val CG1 . 21100 1 125 . 1 . 1 9 9 VAL CG2 C 13 20.58 . . 2 . . . . . 9 Val CG2 . 21100 1 126 . 1 . 1 9 9 VAL N N 15 120.86 . . 1 . . . . . 9 Val N . 21100 1 127 . 1 . 1 10 10 LYS H H 1 8.26 . . 1 . . . . . 10 Lys H . 21100 1 128 . 1 . 1 10 10 LYS HA H 1 4.11 . . 1 . . . . . 10 Lys HA . 21100 1 129 . 1 . 1 10 10 LYS HB2 H 1 1.86 . . 2 . . . . . 10 Lys HB2 . 21100 1 130 . 1 . 1 10 10 LYS HB3 H 1 1.97 . . 2 . . . . . 10 Lys HB3 . 21100 1 131 . 1 . 1 10 10 LYS HD2 H 1 1.85 . . 2 . . . . . 10 Lys HD2 . 21100 1 132 . 1 . 1 10 10 LYS HD3 H 1 1.85 . . 2 . . . . . 10 Lys HD3 . 21100 1 133 . 1 . 1 10 10 LYS HE2 H 1 3.15 . . 2 . . . . . 10 Lys HE2 . 21100 1 134 . 1 . 1 10 10 LYS HE3 H 1 3.15 . . 2 . . . . . 10 Lys HE3 . 21100 1 135 . 1 . 1 10 10 LYS HG2 H 1 1.60 . . 2 . . . . . 10 Lys HG2 . 21100 1 136 . 1 . 1 10 10 LYS HG3 H 1 1.66 . . 2 . . . . . 10 Lys HG3 . 21100 1 137 . 1 . 1 10 10 LYS CA C 13 60.07 . . 1 . . . . . 10 Lys CA . 21100 1 138 . 1 . 1 10 10 LYS CB C 13 35.81 . . 1 . . . . . 10 Lys CB . 21100 1 139 . 1 . 1 10 10 LYS CD C 13 29.41 . . 1 . . . . . 10 Lys CD . 21100 1 140 . 1 . 1 10 10 LYS CE C 13 42.16 . . 1 . . . . . 10 Lys CE . 21100 1 141 . 1 . 1 10 10 LYS CG C 13 24.6 . . 1 . . . . . 10 Lys CG . 21100 1 142 . 1 . 1 10 10 LYS N N 15 119.91 . . 1 . . . . . 10 Lys N . 21100 1 143 . 1 . 1 11 11 ASP H H 1 7.87 . . 1 . . . . . 11 Asp H . 21100 1 144 . 1 . 1 11 11 ASP HA H 1 4.56 . . 1 . . . . . 11 Asp HA . 21100 1 145 . 1 . 1 11 11 ASP HB2 H 1 2.80 . . 2 . . . . . 11 Asp HB2 . 21100 1 146 . 1 . 1 11 11 ASP HB3 H 1 2.93 . . 2 . . . . . 11 Asp HB3 . 21100 1 147 . 1 . 1 11 11 ASP CA C 13 57.29 . . 1 . . . . . 11 Asp CA . 21100 1 148 . 1 . 1 11 11 ASP CB C 13 40.5 . . 1 . . . . . 11 Asp CB . 21100 1 149 . 1 . 1 11 11 ASP N N 15 118.66 . . 1 . . . . . 11 Asp N . 21100 1 150 . 1 . 1 12 12 PHE H H 1 8.16 . . 1 . . . . . 12 Phe H . 21100 1 151 . 1 . 1 12 12 PHE HA H 1 4.55 . . 1 . . . . . 12 Phe HA . 21100 1 152 . 1 . 1 12 12 PHE HB2 H 1 3.49 . . 2 . . . . . 12 Phe HB2 . 21100 1 153 . 1 . 1 12 12 PHE HB3 H 1 3.42 . . 2 . . . . . 12 Phe HB3 . 21100 1 154 . 1 . 1 12 12 PHE HD1 H 1 7.4 . . 3 . . . . . 12 Phe HD . 21100 1 155 . 1 . 1 12 12 PHE HD2 H 1 7.4 . . 3 . . . . . 12 Phe HD . 21100 1 156 . 1 . 1 12 12 PHE HE1 H 1 7.46 . . 3 . . . . . 12 Phe HE . 21100 1 157 . 1 . 1 12 12 PHE HE2 H 1 7.46 . . 3 . . . . . 12 Phe HE . 21100 1 158 . 1 . 1 12 12 PHE HZ H 1 7.42 . . 1 . . . . . 12 Phe HZ . 21100 1 159 . 1 . 1 12 12 PHE CA C 13 60.46 . . 1 . . . . . 12 Phe CA . 21100 1 160 . 1 . 1 12 12 PHE CB C 13 39.17 . . 1 . . . . . 12 Phe CB . 21100 1 161 . 1 . 1 12 12 PHE CD1 C 13 131.69 . . 3 . . . . . 12 Phe CD . 21100 1 162 . 1 . 1 12 12 PHE CD2 C 13 131.69 . . 3 . . . . . 12 Phe CD . 21100 1 163 . 1 . 1 12 12 PHE CE1 C 13 131.12 . . 3 . . . . . 12 Phe CE . 21100 1 164 . 1 . 1 12 12 PHE CE2 C 13 131.12 . . 3 . . . . . 12 Phe CE . 21100 1 165 . 1 . 1 12 12 PHE CZ C 13 129.67 . . 1 . . . . . 12 Phe CZ . 21100 1 166 . 1 . 1 12 12 PHE N N 15 121.24 . . 1 . . . . . 12 Phe N . 21100 1 167 . 1 . 1 13 13 LEU H H 1 8.54 . . 1 . . . . . 13 Leu H . 21100 1 168 . 1 . 1 13 13 LEU HA H 1 4.28 . . 1 . . . . . 13 Leu HA . 21100 1 169 . 1 . 1 13 13 LEU HB2 H 1 2.14 . . 2 . . . . . 13 Leu HB2 . 21100 1 170 . 1 . 1 13 13 LEU HB3 H 1 1.72 . . 2 . . . . . 13 Leu HB3 . 21100 1 171 . 1 . 1 13 13 LEU HD11 H 1 1.11 . . 2 . . . . . 13 Leu HD1 . 21100 1 172 . 1 . 1 13 13 LEU HD12 H 1 1.11 . . 2 . . . . . 13 Leu HD1 . 21100 1 173 . 1 . 1 13 13 LEU HD13 H 1 1.11 . . 2 . . . . . 13 Leu HD1 . 21100 1 174 . 1 . 1 13 13 LEU HD21 H 1 1.11 . . 2 . . . . . 13 Leu HD2 . 21100 1 175 . 1 . 1 13 13 LEU HD22 H 1 1.11 . . 2 . . . . . 13 Leu HD2 . 21100 1 176 . 1 . 1 13 13 LEU HD23 H 1 1.11 . . 2 . . . . . 13 Leu HD2 . 21100 1 177 . 1 . 1 13 13 LEU HG H 1 2.13 . . 1 . . . . . 13 Leu HG . 21100 1 178 . 1 . 1 13 13 LEU CA C 13 57.77 . . 1 . . . . . 13 Leu CA . 21100 1 179 . 1 . 1 13 13 LEU CB C 13 42.26 . . 1 . . . . . 13 Leu CB . 21100 1 180 . 1 . 1 13 13 LEU CD1 C 13 22.20 . . 2 . . . . . 13 Leu CD1 . 21100 1 181 . 1 . 1 13 13 LEU CD2 C 13 24.90 . . 2 . . . . . 13 Leu CD2 . 21100 1 182 . 1 . 1 13 13 LEU CG C 13 26.83 . . 1 . . . . . 13 Leu CG . 21100 1 183 . 1 . 1 13 13 LEU N N 15 121.57 . . 1 . . . . . 13 Leu N . 21100 1 184 . 1 . 1 14 14 VAL H H 1 8.48 . . 1 . . . . . 14 Val H . 21100 1 185 . 1 . 1 14 14 VAL HA H 1 4.11 . . 1 . . . . . 14 Val HA . 21100 1 186 . 1 . 1 14 14 VAL HB H 1 2.38 . . 1 . . . . . 14 Val HB . 21100 1 187 . 1 . 1 14 14 VAL HG11 H 1 1.24 . . 2 . . . . . 14 Val HG1 . 21100 1 188 . 1 . 1 14 14 VAL HG12 H 1 1.24 . . 2 . . . . . 14 Val HG1 . 21100 1 189 . 1 . 1 14 14 VAL HG13 H 1 1.24 . . 2 . . . . . 14 Val HG1 . 21100 1 190 . 1 . 1 14 14 VAL HG21 H 1 1.14 . . 2 . . . . . 14 Val HG2 . 21100 1 191 . 1 . 1 14 14 VAL HG22 H 1 1.14 . . 2 . . . . . 14 Val HG2 . 21100 1 192 . 1 . 1 14 14 VAL HG23 H 1 1.14 . . 2 . . . . . 14 Val HG2 . 21100 1 193 . 1 . 1 14 14 VAL CA C 13 65.05 . . 1 . . . . . 14 Val CA . 21100 1 194 . 1 . 1 14 14 VAL CB C 13 32.05 . . 1 . . . . . 14 Val CB . 21100 1 195 . 1 . 1 14 14 VAL CG1 C 13 20.81 . . 2 . . . . . 14 Val CG1 . 21100 1 196 . 1 . 1 14 14 VAL CG2 C 13 21.51 . . 2 . . . . . 14 Val CG2 . 21100 1 197 . 1 . 1 14 14 VAL N N 15 117.96 . . 1 . . . . . 14 Val N . 21100 1 198 . 1 . 1 15 15 GLY H H 1 8.2 . . 1 . . . . . 15 Gly H . 21100 1 199 . 1 . 1 15 15 GLY HA2 H 1 4.08 . . 2 . . . . . 15 Gly HA2 . 21100 1 200 . 1 . 1 15 15 GLY HA3 H 1 4.01 . . 2 . . . . . 15 Gly HA3 . 21100 1 201 . 1 . 1 15 15 GLY CA C 13 46.05 . . 1 . . . . . 15 Gly CA . 21100 1 202 . 1 . 1 15 15 GLY N N 15 109.47 . . 1 . . . . . 15 Gly N . 21100 1 203 . 1 . 1 16 16 GLY H H 1 8.2 . . 1 . . . . . 16 Gly H . 21100 1 204 . 1 . 1 16 16 GLY HA2 H 1 4.06 . . 2 . . . . . 16 Gly HA2 . 21100 1 205 . 1 . 1 16 16 GLY HA3 H 1 4.12 . . 2 . . . . . 16 Gly HA3 . 21100 1 206 . 1 . 1 16 16 GLY CA C 13 46.34 . . 1 . . . . . 16 Gly CA . 21100 1 207 . 1 . 1 16 16 GLY N N 15 108.48 . . 1 . . . . . 16 Gly N . 21100 1 208 . 1 . 1 17 17 MET H H 1 8.2 . . 1 . . . . . 17 Met H . 21100 1 209 . 1 . 1 17 17 MET HA H 1 4.49 . . 1 . . . . . 17 Met HA . 21100 1 210 . 1 . 1 17 17 MET HB2 H 1 2.85 . . 2 . . . . . 17 Met HB2 . 21100 1 211 . 1 . 1 17 17 MET HB3 H 1 2.73 . . 2 . . . . . 17 Met HB3 . 21100 1 212 . 1 . 1 17 17 MET HE1 H 1 2.24 . . 1 . . . . . 17 Met HE . 21100 1 213 . 1 . 1 17 17 MET HE2 H 1 2.24 . . 1 . . . . . 17 Met HE . 21100 1 214 . 1 . 1 17 17 MET HE3 H 1 2.24 . . 1 . . . . . 17 Met HE . 21100 1 215 . 1 . 1 17 17 MET HG2 H 1 2.31 . . 2 . . . . . 17 Met HG2 . 21100 1 216 . 1 . 1 17 17 MET HG3 H 1 2.31 . . 2 . . . . . 17 Met HG3 . 21100 1 217 . 1 . 1 17 17 MET CA C 13 57.11 . . 1 . . . . . 17 Met CA . 21100 1 218 . 1 . 1 17 17 MET CB C 13 32.25 . . 1 . . . . . 17 Met CB . 21100 1 219 . 1 . 1 17 17 MET CE C 13 16.3 . . 1 . . . . . 17 Met CE . 21100 1 220 . 1 . 1 17 17 MET CG C 13 32.27 . . 1 . . . . . 17 Met CG . 21100 1 221 . 1 . 1 17 17 MET N N 15 120.46 . . 1 . . . . . 17 Met N . 21100 1 222 . 1 . 1 18 18 LYS H H 1 8.13 . . 1 . . . . . 18 Lys H . 21100 1 223 . 1 . 1 18 18 LYS HA H 1 4.39 . . 1 . . . . . 18 Lys HA . 21100 1 224 . 1 . 1 18 18 LYS HB2 H 1 2.05 . . 2 . . . . . 18 Lys HB2 . 21100 1 225 . 1 . 1 18 18 LYS HB3 H 1 2.05 . . 2 . . . . . 18 Lys HB3 . 21100 1 226 . 1 . 1 18 18 LYS HD2 H 1 1.88 . . 2 . . . . . 18 Lys HD2 . 21100 1 227 . 1 . 1 18 18 LYS HD3 H 1 1.88 . . 2 . . . . . 18 Lys HD3 . 21100 1 228 . 1 . 1 18 18 LYS HE2 H 1 3.16 . . 2 . . . . . 18 Lys HE2 . 21100 1 229 . 1 . 1 18 18 LYS HE3 H 1 3.16 . . 2 . . . . . 18 Lys HE3 . 21100 1 230 . 1 . 1 18 18 LYS HG2 H 1 1.65 . . 2 . . . . . 18 Lys HG2 . 21100 1 231 . 1 . 1 18 18 LYS HG3 H 1 1.70 . . 2 . . . . . 18 Lys HG3 . 21100 1 232 . 1 . 1 18 18 LYS CA C 13 57.36 . . 1 . . . . . 18 Lys CA . 21100 1 233 . 1 . 1 18 18 LYS CB C 13 32.64 . . 1 . . . . . 18 Lys CB . 21100 1 234 . 1 . 1 18 18 LYS CD C 13 29.18 . . 1 . . . . . 18 Lys CD . 21100 1 235 . 1 . 1 18 18 LYS CE C 13 42.27 . . 1 . . . . . 18 Lys CE . 21100 1 236 . 1 . 1 18 18 LYS CG C 13 24.66 . . 1 . . . . . 18 Lys CG . 21100 1 237 . 1 . 1 18 18 LYS N N 15 120.19 . . 1 . . . . . 18 Lys N . 21100 1 238 . 1 . 1 19 19 ALA H H 1 8 . . 1 . . . . . 19 Ala H . 21100 1 239 . 1 . 1 19 19 ALA HA H 1 4.48 . . 1 . . . . . 19 Ala HA . 21100 1 240 . 1 . 1 19 19 ALA HB1 H 1 1.62 . . 1 . . . . . 19 Ala HB . 21100 1 241 . 1 . 1 19 19 ALA HB2 H 1 1.62 . . 1 . . . . . 19 Ala HB . 21100 1 242 . 1 . 1 19 19 ALA HB3 H 1 1.62 . . 1 . . . . . 19 Ala HB . 21100 1 243 . 1 . 1 19 19 ALA CA C 13 53.26 . . 1 . . . . . 19 Ala CA . 21100 1 244 . 1 . 1 19 19 ALA CB C 13 18.92 . . 1 . . . . . 19 Ala CB . 21100 1 245 . 1 . 1 19 19 ALA N N 15 122.8 . . 1 . . . . . 19 Ala N . 21100 1 246 . 1 . 1 20 20 VAL H H 1 7.73 . . 1 . . . . . 20 Val H . 21100 1 247 . 1 . 1 20 20 VAL HA H 1 4.27 . . 1 . . . . . 20 Val HA . 21100 1 248 . 1 . 1 20 20 VAL HB H 1 2.34 . . 1 . . . . . 20 Val HB . 21100 1 249 . 1 . 1 20 20 VAL HG11 H 1 1.17 . . 2 . . . . . 20 Val HG1 . 21100 1 250 . 1 . 1 20 20 VAL HG12 H 1 1.17 . . 2 . . . . . 20 Val HG1 . 21100 1 251 . 1 . 1 20 20 VAL HG13 H 1 1.17 . . 2 . . . . . 20 Val HG1 . 21100 1 252 . 1 . 1 20 20 VAL HG21 H 1 1.17 . . 2 . . . . . 20 Val HG2 . 21100 1 253 . 1 . 1 20 20 VAL HG22 H 1 1.17 . . 2 . . . . . 20 Val HG2 . 21100 1 254 . 1 . 1 20 20 VAL HG23 H 1 1.17 . . 2 . . . . . 20 Val HG2 . 21100 1 255 . 1 . 1 20 20 VAL CA C 13 62.51 . . 1 . . . . . 20 Val CA . 21100 1 256 . 1 . 1 20 20 VAL CB C 13 32.72 . . 1 . . . . . 20 Val CB . 21100 1 257 . 1 . 1 20 20 VAL CG1 C 13 20.06 . . 2 . . . . . 20 Val CG1 . 21100 1 258 . 1 . 1 20 20 VAL CG2 C 13 20.80 . . 2 . . . . . 20 Val CG2 . 21100 1 259 . 1 . 1 20 20 VAL N N 15 116.97 . . 1 . . . . . 20 Val N . 21100 1 260 . 1 . 1 21 21 NH2 HN1 H 1 7.44 . . 2 . . . . . 21 Nh2 HN1 . 21100 1 261 . 1 . 1 21 21 NH2 HN2 H 1 6.96 . . 2 . . . . . 21 Nh2 HN2 . 21100 1 262 . 1 . 1 21 21 NH2 N N 15 108.03 . . 1 . . . . . 21 Nh2 N . 21100 1 stop_ save_