data_34706 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34706 _Entry.Title ; Hm-AMP8 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-02-01 _Entry.Accession_date 2022-02-01 _Entry.Last_release_date 2022-02-23 _Entry.Original_release_date 2022-02-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 E. Grafskaia E. N. . . 34706 2 E. Pavlova E. R. . . 34706 3 I. Latsis I. A. . . 34706 4 M. Malakhova M. V. . . 34706 5 V. Lavrenova V. N. . . 34706 6 D. Ivchenkov D. V. . . 34706 7 P. Bashkirov P. V. . . 34706 8 E. Kot E. F. . . 34706 9 K. Mineev K. S. . . 34706 10 A. Arseniev A. S. . . 34706 11 D. Klinov D. V. . . 34706 12 V. Lazarev V. N. . . 34706 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ANTIMICROBIAL . 34706 'ANTIMICROBIAL PROTEIN' . 34706 LEECH . 34706 PROTEIN . 34706 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34706 spectral_peak_list 1 34706 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 88 34706 '15N chemical shifts' 23 34706 '1H chemical shifts' 184 34706 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 . . 2023-02-08 . original BMRB . 34706 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7QZW 'BMRB Entry Tracking System' 34706 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34706 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The study of the interaction of cationic peptides from a medical leech with blood components as a first step to the systemic use of antimicrobial peptides for therapy of infectious diseases ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 E. Grafskaia E. N. . . 34706 1 2 E. Pavlova E. R. . . 34706 1 3 I. Latsis I. A. . . 34706 1 4 M. Malakhova M. V. . . 34706 1 5 V. Lavrenova V. N. . . 34706 1 6 D. Ivchenkov D. V. . . 34706 1 7 P. Bashkirov P. V. . . 34706 1 8 E. Kot E. F. . . 34706 1 9 K. Mineev K. S. . . 34706 1 10 A. Arseniev A. S. . . 34706 1 11 D. Klinov D. V. . . 34706 1 12 V. Lazarev V. N. . . 34706 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34706 _Assembly.ID 1 _Assembly.Name Hm-AMP8 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 34706 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34706 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; RAVIYKIPYNAIASRWIIAP KKCX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 24 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2678.292 _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 . ARG . 34706 1 2 . ALA . 34706 1 3 . VAL . 34706 1 4 . ILE . 34706 1 5 . TYR . 34706 1 6 . LYS . 34706 1 7 . ILE . 34706 1 8 . PRO . 34706 1 9 . TYR . 34706 1 10 . ASN . 34706 1 11 . ALA . 34706 1 12 . ILE . 34706 1 13 . ALA . 34706 1 14 . SER . 34706 1 15 . ARG . 34706 1 16 . TRP . 34706 1 17 . ILE . 34706 1 18 . ILE . 34706 1 19 . ALA . 34706 1 20 . PRO . 34706 1 21 . LYS . 34706 1 22 . LYS . 34706 1 23 . CYS . 34706 1 24 . NH2 . 34706 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 . ARG 1 1 34706 1 . ALA 2 2 34706 1 . VAL 3 3 34706 1 . ILE 4 4 34706 1 . TYR 5 5 34706 1 . LYS 6 6 34706 1 . ILE 7 7 34706 1 . PRO 8 8 34706 1 . TYR 9 9 34706 1 . ASN 10 10 34706 1 . ALA 11 11 34706 1 . ILE 12 12 34706 1 . ALA 13 13 34706 1 . SER 14 14 34706 1 . ARG 15 15 34706 1 . TRP 16 16 34706 1 . ILE 17 17 34706 1 . ILE 18 18 34706 1 . ALA 19 19 34706 1 . PRO 20 20 34706 1 . LYS 21 21 34706 1 . LYS 22 22 34706 1 . CYS 23 23 34706 1 . NH2 24 24 34706 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 34706 _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 . 6421 organism . 'Hirudo medicinalis' 'medicinal leech' . . Eukaryota Metazoa Hirudo medicinalis . . . . . . . . . . . . . 34706 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 34706 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34706 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 34706 _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 34706 NH2 N SMILES ACDLabs 10.04 34706 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 34706 NH2 [NH2] SMILES CACTVS 3.341 34706 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 34706 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 34706 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34706 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 34706 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 . 34706 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 34706 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 34706 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 . 34706 NH2 2 . SING N HN2 N N 2 . 34706 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34706 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details ; 0.9 mM prok_02022 peptide, 91.3 mM [U-2H] dodecyl phosphocholine, 20 mM [U-2H] sodium acetate buffer, 0.01 % w/v sodium azide, 2 mM TCEP, 95% H2O/5% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'prok_02022 peptide' 'natural abundance' . . 1 $entity_1 . . 0.9 . . mM . . . . 34706 1 2 'dodecyl phosphocholine' [U-2H] . . . . . . 91.3 . . mM . . . . 34706 1 3 'sodium acetate buffer' [U-2H] . . . . . . 20 . . mM . . . . 34706 1 4 'sodium azide' 'natural abundance' . . . . . . 0.01 . . '% w/v' . . . . 34706 1 5 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 34706 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 34706 _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' 20 2 mM 34706 1 pH 4.8 0.1 pH 34706 1 pressure 1 . atm 34706 1 temperature 303.0 0.1 K 34706 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34706 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34706 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34706 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34706 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version 1.9.1.7 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34706 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34706 2 'peak picking' . 34706 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34706 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version 3.98.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34706 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34706 3 'structure calculation' . 34706 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34706 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'room-temperature triple resonance probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34706 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'cryogenic triple-resonance probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34706 _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 . . . 34706 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 600 . . . 34706 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 34706 _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 NOESY no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34706 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34706 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34706 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34706 1 5 '2D 1H-13C-HSQC-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34706 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 34706 _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 0.000 internal indirect 0.251449530 . . . . . 34706 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34706 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 34706 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 34706 _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 NOESY . . . 34706 1 2 '2D 1H-1H TOCSY' . . . 34706 1 3 '2D 1H-15N HSQC' . . . 34706 1 4 '2D 1H-13C HSQC' . . . 34706 1 5 '2D 1H-13C-HSQC-TOCSY' . . . 34706 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 ARG HA H 1 4.082 0.000 . 1 . . . . A 1 ARG HA . 34706 1 2 . 1 . 1 1 1 ARG HB2 H 1 1.960 0.000 . 2 . . . . A 1 ARG HB2 . 34706 1 3 . 1 . 1 1 1 ARG HB3 H 1 1.960 0.000 . 2 . . . . A 1 ARG HB3 . 34706 1 4 . 1 . 1 1 1 ARG HG2 H 1 1.713 0.000 . 2 . . . . A 1 ARG HG2 . 34706 1 5 . 1 . 1 1 1 ARG HG3 H 1 1.713 0.000 . 2 . . . . A 1 ARG HG3 . 34706 1 6 . 1 . 1 1 1 ARG HD2 H 1 3.202 0.000 . 2 . . . . A 1 ARG HD2 . 34706 1 7 . 1 . 1 1 1 ARG HD3 H 1 3.202 0.000 . 2 . . . . A 1 ARG HD3 . 34706 1 8 . 1 . 1 1 1 ARG HE H 1 7.441 0.000 . 1 . . . . A 1 ARG HE . 34706 1 9 . 1 . 1 1 1 ARG CA C 13 55.362 0.000 . 1 . . . . A 1 ARG CA . 34706 1 10 . 1 . 1 1 1 ARG CB C 13 30.976 0.000 . 1 . . . . A 1 ARG CB . 34706 1 11 . 1 . 1 1 1 ARG CG C 13 26.384 0.000 . 1 . . . . A 1 ARG CG . 34706 1 12 . 1 . 1 1 1 ARG CD C 13 43.305 0.000 . 1 . . . . A 1 ARG CD . 34706 1 13 . 1 . 1 1 1 ARG NE N 15 84.017 0.000 . 1 . . . . A 1 ARG NE . 34706 1 14 . 1 . 1 2 2 ALA H H 1 8.882 0.000 . 1 . . . . A 2 ALA H . 34706 1 15 . 1 . 1 2 2 ALA HA H 1 4.466 0.000 . 1 . . . . A 2 ALA HA . 34706 1 16 . 1 . 1 2 2 ALA HB1 H 1 1.441 0.000 . 1 . . . . A 2 ALA HB1 . 34706 1 17 . 1 . 1 2 2 ALA HB2 H 1 1.441 0.000 . 1 . . . . A 2 ALA HB2 . 34706 1 18 . 1 . 1 2 2 ALA HB3 H 1 1.441 0.000 . 1 . . . . A 2 ALA HB3 . 34706 1 19 . 1 . 1 2 2 ALA CA C 13 52.581 0.000 . 1 . . . . A 2 ALA CA . 34706 1 20 . 1 . 1 2 2 ALA CB C 13 19.511 0.000 . 1 . . . . A 2 ALA CB . 34706 1 21 . 1 . 1 2 2 ALA N N 15 126.882 0.000 . 1 . . . . A 2 ALA N . 34706 1 22 . 1 . 1 3 3 VAL H H 1 8.453 0.000 . 1 . . . . A 3 VAL H . 34706 1 23 . 1 . 1 3 3 VAL HA H 1 4.069 0.000 . 1 . . . . A 3 VAL HA . 34706 1 24 . 1 . 1 3 3 VAL HB H 1 2.088 0.000 . 1 . . . . A 3 VAL HB . 34706 1 25 . 1 . 1 3 3 VAL HG11 H 1 0.973 0.000 . 1 . . . . A 3 VAL HG11 . 34706 1 26 . 1 . 1 3 3 VAL HG12 H 1 0.973 0.000 . 1 . . . . A 3 VAL HG12 . 34706 1 27 . 1 . 1 3 3 VAL HG13 H 1 0.973 0.000 . 1 . . . . A 3 VAL HG13 . 34706 1 28 . 1 . 1 3 3 VAL HG21 H 1 0.890 0.000 . 1 . . . . A 3 VAL HG21 . 34706 1 29 . 1 . 1 3 3 VAL HG22 H 1 0.890 0.000 . 1 . . . . A 3 VAL HG22 . 34706 1 30 . 1 . 1 3 3 VAL HG23 H 1 0.890 0.000 . 1 . . . . A 3 VAL HG23 . 34706 1 31 . 1 . 1 3 3 VAL CA C 13 62.955 0.000 . 1 . . . . A 3 VAL CA . 34706 1 32 . 1 . 1 3 3 VAL CB C 13 32.672 0.000 . 1 . . . . A 3 VAL CB . 34706 1 33 . 1 . 1 3 3 VAL CG1 C 13 21.033 0.000 . 1 . . . . A 3 VAL CG1 . 34706 1 34 . 1 . 1 3 3 VAL CG2 C 13 21.339 0.000 . 1 . . . . A 3 VAL CG2 . 34706 1 35 . 1 . 1 3 3 VAL N N 15 119.770 0.000 . 1 . . . . A 3 VAL N . 34706 1 36 . 1 . 1 4 4 ILE H H 1 8.044 0.000 . 1 . . . . A 4 ILE H . 34706 1 37 . 1 . 1 4 4 ILE HA H 1 4.067 0.000 . 1 . . . . A 4 ILE HA . 34706 1 38 . 1 . 1 4 4 ILE HB H 1 1.858 0.000 . 1 . . . . A 4 ILE HB . 34706 1 39 . 1 . 1 4 4 ILE HG12 H 1 1.333 0.000 . 2 . . . . A 4 ILE HG12 . 34706 1 40 . 1 . 1 4 4 ILE HG13 H 1 1.142 0.000 . 2 . . . . A 4 ILE HG13 . 34706 1 41 . 1 . 1 4 4 ILE HG21 H 1 0.827 0.000 . 1 . . . . A 4 ILE HG21 . 34706 1 42 . 1 . 1 4 4 ILE HG22 H 1 0.827 0.000 . 1 . . . . A 4 ILE HG22 . 34706 1 43 . 1 . 1 4 4 ILE HG23 H 1 0.827 0.000 . 1 . . . . A 4 ILE HG23 . 34706 1 44 . 1 . 1 4 4 ILE HD11 H 1 0.836 0.000 . 1 . . . . A 4 ILE HD11 . 34706 1 45 . 1 . 1 4 4 ILE HD12 H 1 0.836 0.000 . 1 . . . . A 4 ILE HD12 . 34706 1 46 . 1 . 1 4 4 ILE HD13 H 1 0.836 0.000 . 1 . . . . A 4 ILE HD13 . 34706 1 47 . 1 . 1 4 4 ILE CA C 13 61.906 0.000 . 1 . . . . A 4 ILE CA . 34706 1 48 . 1 . 1 4 4 ILE CB C 13 38.510 0.000 . 1 . . . . A 4 ILE CB . 34706 1 49 . 1 . 1 4 4 ILE CG1 C 13 27.446 0.000 . 1 . . . . A 4 ILE CG1 . 34706 1 50 . 1 . 1 4 4 ILE CG2 C 13 17.815 0.000 . 1 . . . . A 4 ILE CG2 . 34706 1 51 . 1 . 1 4 4 ILE CD1 C 13 13.378 0.000 . 1 . . . . A 4 ILE CD1 . 34706 1 52 . 1 . 1 4 4 ILE N N 15 121.069 0.000 . 1 . . . . A 4 ILE N . 34706 1 53 . 1 . 1 5 5 TYR H H 1 7.660 0.000 . 1 . . . . A 5 TYR H . 34706 1 54 . 1 . 1 5 5 TYR HA H 1 4.541 0.000 . 1 . . . . A 5 TYR HA . 34706 1 55 . 1 . 1 5 5 TYR HB2 H 1 3.080 0.000 . 2 . . . . A 5 TYR HB2 . 34706 1 56 . 1 . 1 5 5 TYR HB3 H 1 2.916 0.000 . 2 . . . . A 5 TYR HB3 . 34706 1 57 . 1 . 1 5 5 TYR HD1 H 1 7.112 0.000 . 1 . . . . A 5 TYR HD1 . 34706 1 58 . 1 . 1 5 5 TYR HD2 H 1 7.112 0.000 . 1 . . . . A 5 TYR HD2 . 34706 1 59 . 1 . 1 5 5 TYR HE1 H 1 6.826 0.000 . 1 . . . . A 5 TYR HE1 . 34706 1 60 . 1 . 1 5 5 TYR HE2 H 1 6.826 0.000 . 1 . . . . A 5 TYR HE2 . 34706 1 61 . 1 . 1 5 5 TYR CA C 13 58.175 0.000 . 1 . . . . A 5 TYR CA . 34706 1 62 . 1 . 1 5 5 TYR CB C 13 38.795 0.000 . 1 . . . . A 5 TYR CB . 34706 1 63 . 1 . 1 5 5 TYR CD1 C 13 132.860 0.000 . 1 . . . . A 5 TYR CD1 . 34706 1 64 . 1 . 1 5 5 TYR CE1 C 13 118.374 0.000 . 1 . . . . A 5 TYR CE1 . 34706 1 65 . 1 . 1 5 5 TYR N N 15 119.823 0.000 . 1 . . . . A 5 TYR N . 34706 1 66 . 1 . 1 6 6 LYS H H 1 7.946 0.000 . 1 . . . . A 6 LYS H . 34706 1 67 . 1 . 1 6 6 LYS HA H 1 4.321 0.000 . 1 . . . . A 6 LYS HA . 34706 1 68 . 1 . 1 6 6 LYS HB2 H 1 1.869 0.000 . 2 . . . . A 6 LYS HB2 . 34706 1 69 . 1 . 1 6 6 LYS HB3 H 1 1.756 0.000 . 2 . . . . A 6 LYS HB3 . 34706 1 70 . 1 . 1 6 6 LYS HG2 H 1 1.403 0.000 . 2 . . . . A 6 LYS HG2 . 34706 1 71 . 1 . 1 6 6 LYS HG3 H 1 1.349 0.000 . 2 . . . . A 6 LYS HG3 . 34706 1 72 . 1 . 1 6 6 LYS HD2 H 1 1.702 0.000 . 2 . . . . A 6 LYS HD2 . 34706 1 73 . 1 . 1 6 6 LYS HD3 H 1 1.702 0.000 . 2 . . . . A 6 LYS HD3 . 34706 1 74 . 1 . 1 6 6 LYS HE2 H 1 2.985 0.000 . 2 . . . . A 6 LYS HE2 . 34706 1 75 . 1 . 1 6 6 LYS HE3 H 1 2.985 0.000 . 2 . . . . A 6 LYS HE3 . 34706 1 76 . 1 . 1 6 6 LYS CA C 13 56.215 0.000 . 1 . . . . A 6 LYS CA . 34706 1 77 . 1 . 1 6 6 LYS CB C 13 31.664 0.000 . 1 . . . . A 6 LYS CB . 34706 1 78 . 1 . 1 6 6 LYS CG C 13 25.042 0.000 . 1 . . . . A 6 LYS CG . 34706 1 79 . 1 . 1 6 6 LYS CD C 13 29.218 0.000 . 1 . . . . A 6 LYS CD . 34706 1 80 . 1 . 1 6 6 LYS CE C 13 42.157 0.000 . 1 . . . . A 6 LYS CE . 34706 1 81 . 1 . 1 6 6 LYS N N 15 120.194 0.000 . 1 . . . . A 6 LYS N . 34706 1 82 . 1 . 1 7 7 ILE H H 1 8.023 0.000 . 1 . . . . A 7 ILE H . 34706 1 83 . 1 . 1 7 7 ILE HA H 1 4.180 0.000 . 1 . . . . A 7 ILE HA . 34706 1 84 . 1 . 1 7 7 ILE HB H 1 1.882 0.000 . 1 . . . . A 7 ILE HB . 34706 1 85 . 1 . 1 7 7 ILE HG12 H 1 1.708 0.000 . 2 . . . . A 7 ILE HG12 . 34706 1 86 . 1 . 1 7 7 ILE HG13 H 1 1.178 0.000 . 2 . . . . A 7 ILE HG13 . 34706 1 87 . 1 . 1 7 7 ILE HG21 H 1 0.762 0.000 . 1 . . . . A 7 ILE HG21 . 34706 1 88 . 1 . 1 7 7 ILE HG22 H 1 0.762 0.000 . 1 . . . . A 7 ILE HG22 . 34706 1 89 . 1 . 1 7 7 ILE HG23 H 1 0.762 0.000 . 1 . . . . A 7 ILE HG23 . 34706 1 90 . 1 . 1 7 7 ILE HD11 H 1 0.932 0.000 . 1 . . . . A 7 ILE HD11 . 34706 1 91 . 1 . 1 7 7 ILE HD12 H 1 0.932 0.000 . 1 . . . . A 7 ILE HD12 . 34706 1 92 . 1 . 1 7 7 ILE HD13 H 1 0.932 0.000 . 1 . . . . A 7 ILE HD13 . 34706 1 93 . 1 . 1 7 7 ILE CA C 13 60.670 0.000 . 1 . . . . A 7 ILE CA . 34706 1 94 . 1 . 1 7 7 ILE CB C 13 38.682 0.000 . 1 . . . . A 7 ILE CB . 34706 1 95 . 1 . 1 7 7 ILE CG1 C 13 28.218 0.000 . 1 . . . . A 7 ILE CG1 . 34706 1 96 . 1 . 1 7 7 ILE CG2 C 13 17.046 0.000 . 1 . . . . A 7 ILE CG2 . 34706 1 97 . 1 . 1 7 7 ILE CD1 C 13 13.098 0.000 . 1 . . . . A 7 ILE CD1 . 34706 1 98 . 1 . 1 7 7 ILE N N 15 121.536 0.000 . 1 . . . . A 7 ILE N . 34706 1 99 . 1 . 1 8 8 PRO HA H 1 4.730 0.000 . 1 . . . . A 8 PRO HA . 34706 1 100 . 1 . 1 8 8 PRO HB2 H 1 2.079 0.000 . 2 . . . . A 8 PRO HB2 . 34706 1 101 . 1 . 1 8 8 PRO HB3 H 1 2.266 0.000 . 2 . . . . A 8 PRO HB3 . 34706 1 102 . 1 . 1 8 8 PRO HG2 H 1 2.087 0.000 . 2 . . . . A 8 PRO HG2 . 34706 1 103 . 1 . 1 8 8 PRO HD2 H 1 3.589 0.000 . 1 . . . . A 8 PRO HD2 . 34706 1 104 . 1 . 1 8 8 PRO HD3 H 1 3.915 0.000 . 1 . . . . A 8 PRO HD3 . 34706 1 105 . 1 . 1 8 8 PRO CB C 13 29.585 0.000 . 1 . . . . A 8 PRO CB . 34706 1 106 . 1 . 1 8 8 PRO CG C 13 27.682 0.000 . 1 . . . . A 8 PRO CG . 34706 1 107 . 1 . 1 8 8 PRO CD C 13 50.597 0.000 . 1 . . . . A 8 PRO CD . 34706 1 108 . 1 . 1 9 9 TYR H H 1 8.103 0.000 . 1 . . . . A 9 TYR H . 34706 1 109 . 1 . 1 9 9 TYR HA H 1 4.080 0.000 . 1 . . . . A 9 TYR HA . 34706 1 110 . 1 . 1 9 9 TYR HB2 H 1 3.035 0.000 . 2 . . . . A 9 TYR HB2 . 34706 1 111 . 1 . 1 9 9 TYR HB3 H 1 3.035 0.000 . 2 . . . . A 9 TYR HB3 . 34706 1 112 . 1 . 1 9 9 TYR HD1 H 1 7.070 0.000 . 1 . . . . A 9 TYR HD1 . 34706 1 113 . 1 . 1 9 9 TYR HD2 H 1 7.070 0.000 . 1 . . . . A 9 TYR HD2 . 34706 1 114 . 1 . 1 9 9 TYR HE1 H 1 6.846 0.000 . 1 . . . . A 9 TYR HE1 . 34706 1 115 . 1 . 1 9 9 TYR HE2 H 1 6.846 0.000 . 1 . . . . A 9 TYR HE2 . 34706 1 116 . 1 . 1 9 9 TYR CA C 13 61.505 0.000 . 1 . . . . A 9 TYR CA . 34706 1 117 . 1 . 1 9 9 TYR CB C 13 38.748 0.000 . 1 . . . . A 9 TYR CB . 34706 1 118 . 1 . 1 9 9 TYR CD1 C 13 133.014 0.000 . 1 . . . . A 9 TYR CD1 . 34706 1 119 . 1 . 1 9 9 TYR CE1 C 13 118.513 0.000 . 1 . . . . A 9 TYR CE1 . 34706 1 120 . 1 . 1 10 10 ASN H H 1 8.597 0.000 . 1 . . . . A 10 ASN H . 34706 1 121 . 1 . 1 10 10 ASN HA H 1 4.397 0.000 . 1 . . . . A 10 ASN HA . 34706 1 122 . 1 . 1 10 10 ASN HB2 H 1 2.835 0.000 . 2 . . . . A 10 ASN HB2 . 34706 1 123 . 1 . 1 10 10 ASN HB3 H 1 2.799 0.000 . 2 . . . . A 10 ASN HB3 . 34706 1 124 . 1 . 1 10 10 ASN HD21 H 1 7.719 0.000 . 2 . . . . A 10 ASN HD21 . 34706 1 125 . 1 . 1 10 10 ASN HD22 H 1 6.936 0.000 . 2 . . . . A 10 ASN HD22 . 34706 1 126 . 1 . 1 10 10 ASN CA C 13 56.020 0.000 . 1 . . . . A 10 ASN CA . 34706 1 127 . 1 . 1 10 10 ASN CB C 13 38.004 0.000 . 1 . . . . A 10 ASN CB . 34706 1 128 . 1 . 1 10 10 ASN N N 15 117.087 0.000 . 1 . . . . A 10 ASN N . 34706 1 129 . 1 . 1 10 10 ASN ND2 N 15 112.340 0.000 . 1 . . . . A 10 ASN ND2 . 34706 1 130 . 1 . 1 11 11 ALA H H 1 7.993 0.000 . 1 . . . . A 11 ALA H . 34706 1 131 . 1 . 1 11 11 ALA HA H 1 4.201 0.000 . 1 . . . . A 11 ALA HA . 34706 1 132 . 1 . 1 11 11 ALA HB1 H 1 1.532 0.000 . 1 . . . . A 11 ALA HB1 . 34706 1 133 . 1 . 1 11 11 ALA HB2 H 1 1.532 0.000 . 1 . . . . A 11 ALA HB2 . 34706 1 134 . 1 . 1 11 11 ALA HB3 H 1 1.532 0.000 . 1 . . . . A 11 ALA HB3 . 34706 1 135 . 1 . 1 11 11 ALA CA C 13 54.549 0.000 . 1 . . . . A 11 ALA CA . 34706 1 136 . 1 . 1 11 11 ALA CB C 13 18.772 0.000 . 1 . . . . A 11 ALA CB . 34706 1 137 . 1 . 1 11 11 ALA N N 15 122.709 0.000 . 1 . . . . A 11 ALA N . 34706 1 138 . 1 . 1 12 12 ILE H H 1 7.674 0.000 . 1 . . . . A 12 ILE H . 34706 1 139 . 1 . 1 12 12 ILE HA H 1 3.874 0.000 . 1 . . . . A 12 ILE HA . 34706 1 140 . 1 . 1 12 12 ILE HB H 1 1.929 0.000 . 1 . . . . A 12 ILE HB . 34706 1 141 . 1 . 1 12 12 ILE HG12 H 1 1.742 0.000 . 2 . . . . A 12 ILE HG12 . 34706 1 142 . 1 . 1 12 12 ILE HG13 H 1 1.153 0.000 . 2 . . . . A 12 ILE HG13 . 34706 1 143 . 1 . 1 12 12 ILE HG21 H 1 0.953 0.000 . 1 . . . . A 12 ILE HG21 . 34706 1 144 . 1 . 1 12 12 ILE HG22 H 1 0.953 0.000 . 1 . . . . A 12 ILE HG22 . 34706 1 145 . 1 . 1 12 12 ILE HG23 H 1 0.953 0.000 . 1 . . . . A 12 ILE HG23 . 34706 1 146 . 1 . 1 12 12 ILE HD11 H 1 0.847 0.000 . 1 . . . . A 12 ILE HD11 . 34706 1 147 . 1 . 1 12 12 ILE HD12 H 1 0.847 0.000 . 1 . . . . A 12 ILE HD12 . 34706 1 148 . 1 . 1 12 12 ILE HD13 H 1 0.847 0.000 . 1 . . . . A 12 ILE HD13 . 34706 1 149 . 1 . 1 12 12 ILE CA C 13 63.908 0.000 . 1 . . . . A 12 ILE CA . 34706 1 150 . 1 . 1 12 12 ILE CB C 13 38.516 0.000 . 1 . . . . A 12 ILE CB . 34706 1 151 . 1 . 1 12 12 ILE CG1 C 13 28.748 0.000 . 1 . . . . A 12 ILE CG1 . 34706 1 152 . 1 . 1 12 12 ILE CG2 C 13 17.899 0.000 . 1 . . . . A 12 ILE CG2 . 34706 1 153 . 1 . 1 12 12 ILE CD1 C 13 13.631 0.000 . 1 . . . . A 12 ILE CD1 . 34706 1 154 . 1 . 1 12 12 ILE N N 15 116.519 0.000 . 1 . . . . A 12 ILE N . 34706 1 155 . 1 . 1 13 13 ALA H H 1 8.316 0.000 . 1 . . . . A 13 ALA H . 34706 1 156 . 1 . 1 13 13 ALA HA H 1 4.069 0.000 . 1 . . . . A 13 ALA HA . 34706 1 157 . 1 . 1 13 13 ALA HB1 H 1 1.400 0.000 . 1 . . . . A 13 ALA HB1 . 34706 1 158 . 1 . 1 13 13 ALA HB2 H 1 1.400 0.000 . 1 . . . . A 13 ALA HB2 . 34706 1 159 . 1 . 1 13 13 ALA HB3 H 1 1.400 0.000 . 1 . . . . A 13 ALA HB3 . 34706 1 160 . 1 . 1 13 13 ALA CA C 13 54.756 0.000 . 1 . . . . A 13 ALA CA . 34706 1 161 . 1 . 1 13 13 ALA CB C 13 18.535 0.000 . 1 . . . . A 13 ALA CB . 34706 1 162 . 1 . 1 13 13 ALA N N 15 121.356 0.000 . 1 . . . . A 13 ALA N . 34706 1 163 . 1 . 1 14 14 SER H H 1 7.992 0.000 . 1 . . . . A 14 SER H . 34706 1 164 . 1 . 1 14 14 SER HA H 1 4.271 0.000 . 1 . . . . A 14 SER HA . 34706 1 165 . 1 . 1 14 14 SER HB2 H 1 3.990 0.000 . 2 . . . . A 14 SER HB2 . 34706 1 166 . 1 . 1 14 14 SER HB3 H 1 3.990 0.000 . 2 . . . . A 14 SER HB3 . 34706 1 167 . 1 . 1 14 14 SER CA C 13 60.788 0.000 . 1 . . . . A 14 SER CA . 34706 1 168 . 1 . 1 14 14 SER CB C 13 63.420 0.000 . 1 . . . . A 14 SER CB . 34706 1 169 . 1 . 1 14 14 SER N N 15 111.106 0.000 . 1 . . . . A 14 SER N . 34706 1 170 . 1 . 1 15 15 ARG H H 1 7.618 0.000 . 1 . . . . A 15 ARG H . 34706 1 171 . 1 . 1 15 15 ARG HA H 1 4.218 0.000 . 1 . . . . A 15 ARG HA . 34706 1 172 . 1 . 1 15 15 ARG HB2 H 1 1.674 0.000 . 2 . . . . A 15 ARG HB2 . 34706 1 173 . 1 . 1 15 15 ARG HB3 H 1 1.674 0.000 . 2 . . . . A 15 ARG HB3 . 34706 1 174 . 1 . 1 15 15 ARG HG2 H 1 1.510 0.000 . 2 . . . . A 15 ARG HG2 . 34706 1 175 . 1 . 1 15 15 ARG HG3 H 1 1.372 0.000 . 2 . . . . A 15 ARG HG3 . 34706 1 176 . 1 . 1 15 15 ARG HD2 H 1 3.067 0.000 . 2 . . . . A 15 ARG HD2 . 34706 1 177 . 1 . 1 15 15 ARG HD3 H 1 2.938 0.000 . 2 . . . . A 15 ARG HD3 . 34706 1 178 . 1 . 1 15 15 ARG HE H 1 7.483 0.000 . 1 . . . . A 15 ARG HE . 34706 1 179 . 1 . 1 15 15 ARG CA C 13 57.115 0.000 . 1 . . . . A 15 ARG CA . 34706 1 180 . 1 . 1 15 15 ARG CB C 13 30.394 0.000 . 1 . . . . A 15 ARG CB . 34706 1 181 . 1 . 1 15 15 ARG CG C 13 27.496 0.000 . 1 . . . . A 15 ARG CG . 34706 1 182 . 1 . 1 15 15 ARG CD C 13 43.138 0.000 . 1 . . . . A 15 ARG CD . 34706 1 183 . 1 . 1 15 15 ARG N N 15 119.524 0.000 . 1 . . . . A 15 ARG N . 34706 1 184 . 1 . 1 15 15 ARG NE N 15 84.551 0.000 . 1 . . . . A 15 ARG NE . 34706 1 185 . 1 . 1 16 16 TRP H H 1 7.901 0.000 . 1 . . . . A 16 TRP H . 34706 1 186 . 1 . 1 16 16 TRP HA H 1 4.647 0.000 . 1 . . . . A 16 TRP HA . 34706 1 187 . 1 . 1 16 16 TRP HB2 H 1 3.401 0.000 . 2 . . . . A 16 TRP HB2 . 34706 1 188 . 1 . 1 16 16 TRP HB3 H 1 3.175 0.000 . 2 . . . . A 16 TRP HB3 . 34706 1 189 . 1 . 1 16 16 TRP HD1 H 1 7.291 0.000 . 1 . . . . A 16 TRP HD1 . 34706 1 190 . 1 . 1 16 16 TRP HE1 H 1 10.599 0.000 . 1 . . . . A 16 TRP HE1 . 34706 1 191 . 1 . 1 16 16 TRP HE3 H 1 7.594 0.000 . 1 . . . . A 16 TRP HE3 . 34706 1 192 . 1 . 1 16 16 TRP HZ2 H 1 7.461 0.000 . 1 . . . . A 16 TRP HZ2 . 34706 1 193 . 1 . 1 16 16 TRP HZ3 H 1 7.003 0.000 . 1 . . . . A 16 TRP HZ3 . 34706 1 194 . 1 . 1 16 16 TRP HH2 H 1 7.081 0.000 . 1 . . . . A 16 TRP HH2 . 34706 1 195 . 1 . 1 16 16 TRP CA C 13 58.723 0.000 . 1 . . . . A 16 TRP CA . 34706 1 196 . 1 . 1 16 16 TRP CB C 13 30.472 0.000 . 1 . . . . A 16 TRP CB . 34706 1 197 . 1 . 1 16 16 TRP CD1 C 13 126.777 0.000 . 1 . . . . A 16 TRP CD1 . 34706 1 198 . 1 . 1 16 16 TRP CE3 C 13 120.783 0.000 . 1 . . . . A 16 TRP CE3 . 34706 1 199 . 1 . 1 16 16 TRP CZ2 C 13 114.406 0.000 . 1 . . . . A 16 TRP CZ2 . 34706 1 200 . 1 . 1 16 16 TRP CZ3 C 13 121.329 0.000 . 1 . . . . A 16 TRP CZ3 . 34706 1 201 . 1 . 1 16 16 TRP CH2 C 13 123.724 0.000 . 1 . . . . A 16 TRP CH2 . 34706 1 202 . 1 . 1 16 16 TRP N N 15 118.424 0.000 . 1 . . . . A 16 TRP N . 34706 1 203 . 1 . 1 16 16 TRP NE1 N 15 130.165 0.000 . 1 . . . . A 16 TRP NE1 . 34706 1 204 . 1 . 1 17 17 ILE H H 1 7.672 0.000 . 1 . . . . A 17 ILE H . 34706 1 205 . 1 . 1 17 17 ILE HA H 1 4.163 0.000 . 1 . . . . A 17 ILE HA . 34706 1 206 . 1 . 1 17 17 ILE HB H 1 1.951 0.000 . 1 . . . . A 17 ILE HB . 34706 1 207 . 1 . 1 17 17 ILE HG12 H 1 1.534 0.000 . 2 . . . . A 17 ILE HG12 . 34706 1 208 . 1 . 1 17 17 ILE HG13 H 1 1.191 0.000 . 2 . . . . A 17 ILE HG13 . 34706 1 209 . 1 . 1 17 17 ILE HG21 H 1 0.920 0.000 . 1 . . . . A 17 ILE HG21 . 34706 1 210 . 1 . 1 17 17 ILE HG22 H 1 0.920 0.000 . 1 . . . . A 17 ILE HG22 . 34706 1 211 . 1 . 1 17 17 ILE HG23 H 1 0.920 0.000 . 1 . . . . A 17 ILE HG23 . 34706 1 212 . 1 . 1 17 17 ILE HD11 H 1 0.889 0.000 . 1 . . . . A 17 ILE HD11 . 34706 1 213 . 1 . 1 17 17 ILE HD12 H 1 0.889 0.000 . 1 . . . . A 17 ILE HD12 . 34706 1 214 . 1 . 1 17 17 ILE HD13 H 1 0.889 0.000 . 1 . . . . A 17 ILE HD13 . 34706 1 215 . 1 . 1 17 17 ILE CA C 13 61.661 0.000 . 1 . . . . A 17 ILE CA . 34706 1 216 . 1 . 1 17 17 ILE CB C 13 38.680 0.000 . 1 . . . . A 17 ILE CB . 34706 1 217 . 1 . 1 17 17 ILE CG1 C 13 27.524 0.000 . 1 . . . . A 17 ILE CG1 . 34706 1 218 . 1 . 1 17 17 ILE CG2 C 13 17.761 0.000 . 1 . . . . A 17 ILE CG2 . 34706 1 219 . 1 . 1 17 17 ILE CD1 C 13 13.161 0.000 . 1 . . . . A 17 ILE CD1 . 34706 1 220 . 1 . 1 17 17 ILE N N 15 117.931 0.000 . 1 . . . . A 17 ILE N . 34706 1 221 . 1 . 1 18 18 ILE H H 1 7.880 0.000 . 1 . . . . A 18 ILE H . 34706 1 222 . 1 . 1 18 18 ILE HA H 1 4.174 0.000 . 1 . . . . A 18 ILE HA . 34706 1 223 . 1 . 1 18 18 ILE HB H 1 1.885 0.000 . 1 . . . . A 18 ILE HB . 34706 1 224 . 1 . 1 18 18 ILE HG12 H 1 1.467 0.000 . 2 . . . . A 18 ILE HG12 . 34706 1 225 . 1 . 1 18 18 ILE HG13 H 1 1.178 0.000 . 2 . . . . A 18 ILE HG13 . 34706 1 226 . 1 . 1 18 18 ILE HG21 H 1 0.909 0.000 . 1 . . . . A 18 ILE HG21 . 34706 1 227 . 1 . 1 18 18 ILE HG22 H 1 0.909 0.000 . 1 . . . . A 18 ILE HG22 . 34706 1 228 . 1 . 1 18 18 ILE HG23 H 1 0.909 0.000 . 1 . . . . A 18 ILE HG23 . 34706 1 229 . 1 . 1 18 18 ILE HD11 H 1 0.857 0.000 . 1 . . . . A 18 ILE HD11 . 34706 1 230 . 1 . 1 18 18 ILE HD12 H 1 0.857 0.000 . 1 . . . . A 18 ILE HD12 . 34706 1 231 . 1 . 1 18 18 ILE HD13 H 1 0.857 0.000 . 1 . . . . A 18 ILE HD13 . 34706 1 232 . 1 . 1 18 18 ILE CA C 13 60.660 0.000 . 1 . . . . A 18 ILE CA . 34706 1 233 . 1 . 1 18 18 ILE CB C 13 38.697 0.000 . 1 . . . . A 18 ILE CB . 34706 1 234 . 1 . 1 18 18 ILE CG1 C 13 27.303 0.000 . 1 . . . . A 18 ILE CG1 . 34706 1 235 . 1 . 1 18 18 ILE CG2 C 13 17.712 0.000 . 1 . . . . A 18 ILE CG2 . 34706 1 236 . 1 . 1 18 18 ILE CD1 C 13 13.005 0.000 . 1 . . . . A 18 ILE CD1 . 34706 1 237 . 1 . 1 18 18 ILE N N 15 121.882 0.000 . 1 . . . . A 18 ILE N . 34706 1 238 . 1 . 1 19 19 ALA H H 1 8.269 0.000 . 1 . . . . A 19 ALA H . 34706 1 239 . 1 . 1 19 19 ALA HA H 1 4.585 0.000 . 1 . . . . A 19 ALA HA . 34706 1 240 . 1 . 1 19 19 ALA HB1 H 1 1.365 0.000 . 1 . . . . A 19 ALA HB1 . 34706 1 241 . 1 . 1 19 19 ALA HB2 H 1 1.365 0.000 . 1 . . . . A 19 ALA HB2 . 34706 1 242 . 1 . 1 19 19 ALA HB3 H 1 1.365 0.000 . 1 . . . . A 19 ALA HB3 . 34706 1 243 . 1 . 1 19 19 ALA CA C 13 50.602 0.000 . 1 . . . . A 19 ALA CA . 34706 1 244 . 1 . 1 19 19 ALA CB C 13 18.294 0.000 . 1 . . . . A 19 ALA CB . 34706 1 245 . 1 . 1 19 19 ALA N N 15 128.572 0.000 . 1 . . . . A 19 ALA N . 34706 1 246 . 1 . 1 20 20 PRO HA H 1 4.428 0.000 . 1 . . . . A 20 PRO HA . 34706 1 247 . 1 . 1 20 20 PRO HB2 H 1 2.304 0.000 . 2 . . . . A 20 PRO HB2 . 34706 1 248 . 1 . 1 20 20 PRO HB3 H 1 1.906 0.000 . 2 . . . . A 20 PRO HB3 . 34706 1 249 . 1 . 1 20 20 PRO HG2 H 1 2.023 0.000 . 2 . . . . A 20 PRO HG2 . 34706 1 250 . 1 . 1 20 20 PRO HG3 H 1 2.023 0.000 . 2 . . . . A 20 PRO HG3 . 34706 1 251 . 1 . 1 20 20 PRO HD2 H 1 3.804 0.000 . 2 . . . . A 20 PRO HD2 . 34706 1 252 . 1 . 1 20 20 PRO HD3 H 1 3.650 0.000 . 2 . . . . A 20 PRO HD3 . 34706 1 253 . 1 . 1 20 20 PRO CA C 13 63.064 0.000 . 1 . . . . A 20 PRO CA . 34706 1 254 . 1 . 1 20 20 PRO CB C 13 32.108 0.000 . 1 . . . . A 20 PRO CB . 34706 1 255 . 1 . 1 20 20 PRO CG C 13 27.482 0.000 . 1 . . . . A 20 PRO CG . 34706 1 256 . 1 . 1 20 20 PRO CD C 13 50.472 0.000 . 1 . . . . A 20 PRO CD . 34706 1 257 . 1 . 1 21 21 LYS H H 1 8.359 0.000 . 1 . . . . A 21 LYS H . 34706 1 258 . 1 . 1 21 21 LYS HA H 1 4.286 0.000 . 1 . . . . A 21 LYS HA . 34706 1 259 . 1 . 1 21 21 LYS HB2 H 1 1.832 0.000 . 2 . . . . A 21 LYS HB2 . 34706 1 260 . 1 . 1 21 21 LYS HB3 H 1 1.783 0.000 . 2 . . . . A 21 LYS HB3 . 34706 1 261 . 1 . 1 21 21 LYS HG2 H 1 1.487 0.000 . 2 . . . . A 21 LYS HG2 . 34706 1 262 . 1 . 1 21 21 LYS HG3 H 1 1.443 0.000 . 2 . . . . A 21 LYS HG3 . 34706 1 263 . 1 . 1 21 21 LYS HD2 H 1 1.690 0.000 . 2 . . . . A 21 LYS HD2 . 34706 1 264 . 1 . 1 21 21 LYS HD3 H 1 1.690 0.000 . 2 . . . . A 21 LYS HD3 . 34706 1 265 . 1 . 1 21 21 LYS HE2 H 1 3.014 0.000 . 2 . . . . A 21 LYS HE2 . 34706 1 266 . 1 . 1 21 21 LYS HE3 H 1 3.014 0.000 . 2 . . . . A 21 LYS HE3 . 34706 1 267 . 1 . 1 21 21 LYS CA C 13 56.368 0.000 . 1 . . . . A 21 LYS CA . 34706 1 268 . 1 . 1 21 21 LYS CB C 13 33.222 0.000 . 1 . . . . A 21 LYS CB . 34706 1 269 . 1 . 1 21 21 LYS CG C 13 24.780 0.000 . 1 . . . . A 21 LYS CG . 34706 1 270 . 1 . 1 21 21 LYS CD C 13 29.157 0.000 . 1 . . . . A 21 LYS CD . 34706 1 271 . 1 . 1 21 21 LYS CE C 13 42.178 0.000 . 1 . . . . A 21 LYS CE . 34706 1 272 . 1 . 1 21 21 LYS N N 15 121.128 0.000 . 1 . . . . A 21 LYS N . 34706 1 273 . 1 . 1 22 22 LYS H H 1 8.395 0.000 . 1 . . . . A 22 LYS H . 34706 1 274 . 1 . 1 22 22 LYS HA H 1 4.352 0.000 . 1 . . . . A 22 LYS HA . 34706 1 275 . 1 . 1 22 22 LYS HB2 H 1 1.858 0.000 . 2 . . . . A 22 LYS HB2 . 34706 1 276 . 1 . 1 22 22 LYS HB3 H 1 1.791 0.000 . 2 . . . . A 22 LYS HB3 . 34706 1 277 . 1 . 1 22 22 LYS HG2 H 1 1.468 0.000 . 2 . . . . A 22 LYS HG2 . 34706 1 278 . 1 . 1 22 22 LYS HG3 H 1 1.425 0.000 . 2 . . . . A 22 LYS HG3 . 34706 1 279 . 1 . 1 22 22 LYS HD2 H 1 1.699 0.000 . 2 . . . . A 22 LYS HD2 . 34706 1 280 . 1 . 1 22 22 LYS HD3 H 1 1.699 0.000 . 2 . . . . A 22 LYS HD3 . 34706 1 281 . 1 . 1 22 22 LYS HE2 H 1 3.008 0.000 . 2 . . . . A 22 LYS HE2 . 34706 1 282 . 1 . 1 22 22 LYS HE3 H 1 3.008 0.000 . 2 . . . . A 22 LYS HE3 . 34706 1 283 . 1 . 1 22 22 LYS CA C 13 56.391 0.000 . 1 . . . . A 22 LYS CA . 34706 1 284 . 1 . 1 22 22 LYS CB C 13 33.092 0.000 . 1 . . . . A 22 LYS CB . 34706 1 285 . 1 . 1 22 22 LYS CG C 13 24.735 0.000 . 1 . . . . A 22 LYS CG . 34706 1 286 . 1 . 1 22 22 LYS CD C 13 29.091 0.000 . 1 . . . . A 22 LYS CD . 34706 1 287 . 1 . 1 22 22 LYS CE C 13 42.174 0.000 . 1 . . . . A 22 LYS CE . 34706 1 288 . 1 . 1 22 22 LYS N N 15 122.534 0.000 . 1 . . . . A 22 LYS N . 34706 1 289 . 1 . 1 23 23 CYS H H 1 8.351 0.000 . 1 . . . . A 23 CYS H . 34706 1 290 . 1 . 1 23 23 CYS HA H 1 4.492 0.000 . 1 . . . . A 23 CYS HA . 34706 1 291 . 1 . 1 23 23 CYS HB2 H 1 2.922 0.000 . 2 . . . . A 23 CYS HB2 . 34706 1 292 . 1 . 1 23 23 CYS HB3 H 1 2.968 0.000 . 2 . . . . A 23 CYS HB3 . 34706 1 293 . 1 . 1 23 23 CYS CA C 13 58.281 0.000 . 1 . . . . A 23 CYS CA . 34706 1 294 . 1 . 1 23 23 CYS CB C 13 28.215 0.000 . 1 . . . . A 23 CYS CB . 34706 1 295 . 1 . 1 23 23 CYS N N 15 120.554 0.000 . 1 . . . . A 23 CYS N . 34706 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 34706 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #INAME 1 H1 #INAME 2 N15 1 7.441 84.017 0 U 0.000e+00 0.00e+00 - 0 125 165 0 # HE/NE R1 2 7.674 116.519 0 U 0.000e+00 0.00e+00 - 0 45 161 0 # H/N I12 3 7.660 119.823 0 U 0.000e+00 0.00e+00 - 0 19 149 0 # H/N Y5 4 7.993 122.709 0 U 0.000e+00 0.00e+00 - 0 96 157 0 # H/N A11 5 10.599 130.165 0 U 0.000e+00 0.00e+00 - 0 254 253 0 # HE1/NE1 W16 6 8.597 117.087 0 U 0.000e+00 0.00e+00 - 0 27 152 0 # H/N N10 7 7.901 118.424 0 U 0.000e+00 0.00e+00 - 0 90 160 0 # H/N W16 8 8.023 121.536 0 U 0.000e+00 0.00e+00 - 0 37 155 0 # H/N I7 9 8.395 122.534 0 U 0.000e+00 0.00e+00 - 0 11 145 0 # H/N K22 10 7.618 119.524 0 U 0.000e+00 0.00e+00 - 0 51 159 0 # H/N R15 11 7.946 120.194 0 U 0.000e+00 0.00e+00 - 0 31 151 0 # H/N K6 12 7.992 111.106 0 U 0.000e+00 0.00e+00 - 0 41 158 0 # H/N S14 13 8.269 128.572 0 U 0.000e+00 0.00e+00 - 0 17 148 0 # H/N A19 14 8.044 121.069 0 U 0.000e+00 0.00e+00 - 0 35 154 0 # H/N I4 15 8.882 126.882 0 U 0.000e+00 0.00e+00 - 0 5 144 0 # H/N A2 16 7.672 117.931 0 U 0.000e+00 0.00e+00 - 0 47 167 0 # H/N I17 17 7.483 84.551 0 U 0.000e+00 0.00e+00 - 0 87 164 0 # HE/NE R15 18 6.936 112.340 0 U 0.000e+00 0.00e+00 - 0 143 166 0 # HD22/ND2 N10 19 8.453 119.770 0 U 0.000e+00 0.00e+00 - 0 21 150 0 # H/N V3 20 7.880 121.882 0 U 0.000e+00 0.00e+00 - 0 39 156 0 # H/N I18 21 8.359 121.128 0 U 0.000e+00 0.00e+00 - 0 15 147 0 # H/N K21 22 7.719 112.340 0 U 0.000e+00 0.00e+00 - 0 142 166 0 # HD21/ND2 N10 23 8.351 120.554 0 U 0.000e+00 0.00e+00 - 0 13 146 0 # H/N C23 24 8.316 121.356 0 U 0.000e+00 0.00e+00 - 0 33 153 0 # H/N A13 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . 'not observed' 14 ppm . . . 4.7 . . 34706 1 2 . . N 15 N . folded 33 ppm . . . 117.5 . . 34706 1 stop_ save_