data_36266 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36266 _Entry.Title ; Three-dimensional cytoplasmic membrane-bound structure of VG16KRKP-KYE28 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-06-26 _Entry.Accession_date 2019-08-06 _Entry.Last_release_date 2019-08-06 _Entry.Original_release_date 2019-08-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 36266 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 H. Ilyas H. . . . 36266 2 A. Bhunia A. . . . 36266 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 36266 'antibiotic resistance' . 36266 'antimicrobial peptide (AMP)' . 36266 'bacterial membrane' . 36266 'lipopolysaccharide (LPS)' . 36266 synergism . 36266 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36266 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 290 36266 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 . . 2019-08-29 . original BMRB . 36266 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6KBV . 36266 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36266 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 31383740 _Citation.Full_citation . _Citation.Title ; Structural insights into the combinatorial effects of antimicrobial peptides reveal a role of aromatic\u2013aromatic interactions in antibacterial synergism ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _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 2019 _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 Humaira Ilyas H. . . . 36266 1 2 JaeWoong Kim J. . . . 36266 1 3 DongKuk Lee D. . . . 36266 1 4 Martin Malmsten M. . . . 36266 1 5 Anirban Bhunia A. . . . 36266 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36266 _Assembly.ID 1 _Assembly.Name 'VG16KRKP, Heparin cofactor 2' _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 entity_1 1 $entity_1 A A yes . . . . . . 36266 1 2 entity_2 2 $entity_2 B B yes . . . . . . 36266 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36266 _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 ; VARGWKRKCPLFGKGG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 16 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1765.157 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 VAL . 36266 1 2 2 ALA . 36266 1 3 3 ARG . 36266 1 4 4 GLY . 36266 1 5 5 TRP . 36266 1 6 6 LYS . 36266 1 7 7 ARG . 36266 1 8 8 LYS . 36266 1 9 9 CYS . 36266 1 10 10 PRO . 36266 1 11 11 LEU . 36266 1 12 12 PHE . 36266 1 13 13 GLY . 36266 1 14 14 LYS . 36266 1 15 15 GLY . 36266 1 16 16 GLY . 36266 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 . VAL 1 1 36266 1 . ALA 2 2 36266 1 . ARG 3 3 36266 1 . GLY 4 4 36266 1 . TRP 5 5 36266 1 . LYS 6 6 36266 1 . ARG 7 7 36266 1 . LYS 8 8 36266 1 . CYS 9 9 36266 1 . PRO 10 10 36266 1 . LEU 11 11 36266 1 . PHE 12 12 36266 1 . GLY 13 13 36266 1 . LYS 14 14 36266 1 . GLY 15 15 36266 1 . GLY 16 16 36266 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 36266 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; KYEITTIHNLFRKLTHRLFR RNFGYTLR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 28 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment 'helix D' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3604.239 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID KYE28 na 36266 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 LYS . 36266 2 2 2 TYR . 36266 2 3 3 GLU . 36266 2 4 4 ILE . 36266 2 5 5 THR . 36266 2 6 6 THR . 36266 2 7 7 ILE . 36266 2 8 8 HIS . 36266 2 9 9 ASN . 36266 2 10 10 LEU . 36266 2 11 11 PHE . 36266 2 12 12 ARG . 36266 2 13 13 LYS . 36266 2 14 14 LEU . 36266 2 15 15 THR . 36266 2 16 16 HIS . 36266 2 17 17 ARG . 36266 2 18 18 LEU . 36266 2 19 19 PHE . 36266 2 20 20 ARG . 36266 2 21 21 ARG . 36266 2 22 22 ASN . 36266 2 23 23 PHE . 36266 2 24 24 GLY . 36266 2 25 25 TYR . 36266 2 26 26 THR . 36266 2 27 27 LEU . 36266 2 28 28 ARG . 36266 2 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 36266 2 . TYR 2 2 36266 2 . GLU 3 3 36266 2 . ILE 4 4 36266 2 . THR 5 5 36266 2 . THR 6 6 36266 2 . ILE 7 7 36266 2 . HIS 8 8 36266 2 . ASN 9 9 36266 2 . LEU 10 10 36266 2 . PHE 11 11 36266 2 . ARG 12 12 36266 2 . LYS 13 13 36266 2 . LEU 14 14 36266 2 . THR 15 15 36266 2 . HIS 16 16 36266 2 . ARG 17 17 36266 2 . LEU 18 18 36266 2 . PHE 19 19 36266 2 . ARG 20 20 36266 2 . ARG 21 21 36266 2 . ASN 22 22 36266 2 . PHE 23 23 36266 2 . GLY 24 24 36266 2 . TYR 25 25 36266 2 . THR 26 26 36266 2 . LEU 27 27 36266 2 . ARG 28 28 36266 2 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 36266 _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 . 12637 organism . 'Dengue virus' 'Dengue virus' . . Viruses . Flavivirus . . . . . . . . . . . . . . 36266 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 36266 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 36266 _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' . . . . . . . . . . . . . . . . 36266 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 36266 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36266 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.3 uM 1H, natural abundance VG16KRKP, 0.3 uM 1H, natural abundance KYE28, 12 uM 1H, natural abundance 3:1 POPE/POPG vesicles, 55.55 M 1H, natural abundance water, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 VG16KRKP '1H, natural abundance' 1 $assembly 1 $entity_1 . protein 0.3 . . uM 0.01 . . . 36266 1 2 KYE28 '1H, natural abundance' 1 $assembly 2 $entity_2 . protein 0.3 . . uM 0.01 . . . 36266 1 3 '3:1 POPE/POPG vesicles' '1H, natural abundance' . . . . . . 12 . . uM 0.001 . . . 36266 1 4 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36266 1 5 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36266 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 36266 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.6 0.02 mM 36266 1 pH 4.5 0.02 pH 36266 1 pressure 1 0.01 atm 36266 1 temperature 298 0.01 K 36266 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36266 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version v2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 36266 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 36266 1 . 'structure calculation' 36266 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36266 _Software.ID 2 _Software.Type . _Software.Name Sparky _Software.Version 3.113 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 36266 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 36266 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36266 _Software.ID 3 _Software.Type . _Software.Name TopSpin _Software.Version 4.0.6 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 36266 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 36266 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 36266 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'equipped with 5 mm cryogenic cooled triple resonance probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 36266 _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 III' . 700 . . . 36266 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 36266 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36266 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36266 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 36266 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36266 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 36266 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.0 _Assigned_chem_shift_list.Chem_shift_15N_err 0.0 _Assigned_chem_shift_list.Chem_shift_31P_err 0.0 _Assigned_chem_shift_list.Chem_shift_2H_err 0.0 _Assigned_chem_shift_list.Chem_shift_19F_err 0.0 _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36266 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36266 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 VAL HA H 1 3.755 0.000 . 1 . . . . A 1 VAL HA . 36266 1 2 . 1 1 2 2 ALA H H 1 8.666 0.002 . 1 . . . . A 2 ALA H . 36266 1 3 . 1 1 2 2 ALA HA H 1 4.297 0.001 . 1 . . . . A 2 ALA HA . 36266 1 4 . 1 1 2 2 ALA HB1 H 1 1.296 0.001 . 1 . . . . A 2 ALA HB1 . 36266 1 5 . 1 1 2 2 ALA HB2 H 1 1.296 0.001 . 1 . . . . A 2 ALA HB2 . 36266 1 6 . 1 1 2 2 ALA HB3 H 1 1.296 0.001 . 1 . . . . A 2 ALA HB3 . 36266 1 7 . 1 1 3 3 ARG H H 1 8.420 0.002 . 1 . . . . A 3 ARG H . 36266 1 8 . 1 1 3 3 ARG HA H 1 4.176 0.001 . 1 . . . . A 3 ARG HA . 36266 1 9 . 1 1 3 3 ARG HB2 H 1 1.766 0.000 . 2 . . . . A 3 ARG HB2 . 36266 1 10 . 1 1 3 3 ARG HB3 H 1 1.766 0.000 . 2 . . . . A 3 ARG HB3 . 36266 1 11 . 1 1 3 3 ARG HG2 H 1 1.629 0.001 . 2 . . . . A 3 ARG HG2 . 36266 1 12 . 1 1 3 3 ARG HG3 H 1 1.629 0.001 . 2 . . . . A 3 ARG HG3 . 36266 1 13 . 1 1 3 3 ARG HD2 H 1 3.136 0.000 . 2 . . . . A 3 ARG HD2 . 36266 1 14 . 1 1 3 3 ARG HD3 H 1 3.136 0.000 . 2 . . . . A 3 ARG HD3 . 36266 1 15 . 1 1 4 4 GLY H H 1 8.503 0.008 . 1 . . . . A 4 GLY H . 36266 1 16 . 1 1 4 4 GLY HA2 H 1 3.935 0.001 . 1 . . . . A 4 GLY HA2 . 36266 1 17 . 1 1 4 4 GLY HA3 H 1 3.935 0.001 . 1 . . . . A 4 GLY HA3 . 36266 1 18 . 1 1 5 5 TRP H H 1 7.996 0.006 . 1 . . . . A 5 TRP H . 36266 1 19 . 1 1 5 5 TRP HA H 1 4.602 0.002 . 1 . . . . A 5 TRP HA . 36266 1 20 . 1 1 5 5 TRP HB2 H 1 3.265 0.003 . 2 . . . . A 5 TRP HB2 . 36266 1 21 . 1 1 5 5 TRP HB3 H 1 3.265 0.003 . 2 . . . . A 5 TRP HB3 . 36266 1 22 . 1 1 5 5 TRP HD1 H 1 7.260 0.006 . 1 . . . . A 5 TRP HD1 . 36266 1 23 . 1 1 5 5 TRP HE1 H 1 10.144 0.003 . 1 . . . . A 5 TRP HE1 . 36266 1 24 . 1 1 5 5 TRP HE3 H 1 7.573 0.004 . 1 . . . . A 5 TRP HE3 . 36266 1 25 . 1 1 5 5 TRP HZ2 H 1 7.400 0.002 . 1 . . . . A 5 TRP HZ2 . 36266 1 26 . 1 1 6 6 LYS H H 1 8.023 0.001 . 1 . . . . A 6 LYS H . 36266 1 27 . 1 1 6 6 LYS HA H 1 4.134 0.008 . 1 . . . . A 6 LYS HA . 36266 1 28 . 1 1 6 6 LYS HB2 H 1 1.676 0.004 . 2 . . . . A 6 LYS HB2 . 36266 1 29 . 1 1 6 6 LYS HB3 H 1 1.676 0.004 . 2 . . . . A 6 LYS HB3 . 36266 1 30 . 1 1 6 6 LYS HG2 H 1 1.555 0.000 . 2 . . . . A 6 LYS HG2 . 36266 1 31 . 1 1 6 6 LYS HG3 H 1 1.555 0.000 . 2 . . . . A 6 LYS HG3 . 36266 1 32 . 1 1 6 6 LYS HD2 H 1 1.223 0.000 . 2 . . . . A 6 LYS HD2 . 36266 1 33 . 1 1 6 6 LYS HD3 H 1 1.223 0.000 . 2 . . . . A 6 LYS HD3 . 36266 1 34 . 1 1 7 7 ARG H H 1 8.106 0.006 . 1 . . . . A 7 ARG H . 36266 1 35 . 1 1 7 7 ARG HA H 1 4.101 0.001 . 1 . . . . A 7 ARG HA . 36266 1 36 . 1 1 7 7 ARG HB2 H 1 1.779 0.000 . 2 . . . . A 7 ARG HB2 . 36266 1 37 . 1 1 7 7 ARG HB3 H 1 1.779 0.000 . 2 . . . . A 7 ARG HB3 . 36266 1 38 . 1 1 7 7 ARG HG2 H 1 1.589 0.001 . 2 . . . . A 7 ARG HG2 . 36266 1 39 . 1 1 7 7 ARG HG3 H 1 1.589 0.001 . 2 . . . . A 7 ARG HG3 . 36266 1 40 . 1 1 7 7 ARG HD2 H 1 3.108 0.006 . 2 . . . . A 7 ARG HD2 . 36266 1 41 . 1 1 7 7 ARG HD3 H 1 3.108 0.006 . 2 . . . . A 7 ARG HD3 . 36266 1 42 . 1 1 8 8 LYS H H 1 8.356 0.004 . 1 . . . . A 8 LYS H . 36266 1 43 . 1 1 8 8 LYS HA H 1 4.188 0.012 . 1 . . . . A 8 LYS HA . 36266 1 44 . 1 1 8 8 LYS HB2 H 1 1.737 0.002 . 2 . . . . A 8 LYS HB2 . 36266 1 45 . 1 1 8 8 LYS HB3 H 1 1.737 0.002 . 2 . . . . A 8 LYS HB3 . 36266 1 46 . 1 1 8 8 LYS HG2 H 1 1.405 0.057 . 2 . . . . A 8 LYS HG2 . 36266 1 47 . 1 1 8 8 LYS HG3 H 1 1.405 0.057 . 2 . . . . A 8 LYS HG3 . 36266 1 48 . 1 1 8 8 LYS HD2 H 1 1.374 0.002 . 2 . . . . A 8 LYS HD2 . 36266 1 49 . 1 1 8 8 LYS HD3 H 1 1.374 0.002 . 2 . . . . A 8 LYS HD3 . 36266 1 50 . 1 1 9 9 CYS H H 1 8.288 0.005 . 1 . . . . A 9 CYS H . 36266 1 51 . 1 1 9 9 CYS HA H 1 4.724 0.010 . 1 . . . . A 9 CYS HA . 36266 1 52 . 1 1 10 10 PRO HB2 H 1 1.284 0.000 . 2 . . . . A 10 PRO HB2 . 36266 1 53 . 1 1 10 10 PRO HB3 H 1 1.284 0.000 . 2 . . . . A 10 PRO HB3 . 36266 1 54 . 1 1 10 10 PRO HD2 H 1 3.175 0.000 . 2 . . . . A 10 PRO HD2 . 36266 1 55 . 1 1 10 10 PRO HD3 H 1 3.175 0.000 . 2 . . . . A 10 PRO HD3 . 36266 1 56 . 1 1 11 11 LEU H H 1 8.095 0.004 . 1 . . . . A 11 LEU H . 36266 1 57 . 1 1 11 11 LEU HA H 1 4.236 0.084 . 1 . . . . A 11 LEU HA . 36266 1 58 . 1 1 11 11 LEU HB2 H 1 1.815 0.036 . 2 . . . . A 11 LEU HB2 . 36266 1 59 . 1 1 11 11 LEU HB3 H 1 1.815 0.036 . 2 . . . . A 11 LEU HB3 . 36266 1 60 . 1 1 11 11 LEU HG H 1 1.582 0.005 . 1 . . . . A 11 LEU HG . 36266 1 61 . 1 1 11 11 LEU HD11 H 1 0.833 0.012 . 2 . . . . A 11 LEU HD11 . 36266 1 62 . 1 1 11 11 LEU HD12 H 1 0.833 0.012 . 2 . . . . A 11 LEU HD12 . 36266 1 63 . 1 1 11 11 LEU HD13 H 1 0.833 0.012 . 2 . . . . A 11 LEU HD13 . 36266 1 64 . 1 1 11 11 LEU HD21 H 1 0.833 0.012 . 2 . . . . A 11 LEU HD21 . 36266 1 65 . 1 1 11 11 LEU HD22 H 1 0.833 0.012 . 2 . . . . A 11 LEU HD22 . 36266 1 66 . 1 1 11 11 LEU HD23 H 1 0.833 0.012 . 2 . . . . A 11 LEU HD23 . 36266 1 67 . 1 1 12 12 PHE H H 1 8.210 0.010 . 1 . . . . A 12 PHE H . 36266 1 68 . 1 1 12 12 PHE HA H 1 4.603 0.003 . 1 . . . . A 12 PHE HA . 36266 1 69 . 1 1 12 12 PHE HB2 H 1 3.182 0.035 . 1 . . . . A 12 PHE HB2 . 36266 1 70 . 1 1 12 12 PHE HB3 H 1 3.065 0.004 . 1 . . . . A 12 PHE HB3 . 36266 1 71 . 1 1 12 12 PHE HD1 H 1 7.260 0.006 . 1 . . . . A 12 PHE HD1 . 36266 1 72 . 1 1 12 12 PHE HD2 H 1 7.260 0.006 . 1 . . . . A 12 PHE HD2 . 36266 1 73 . 1 1 12 12 PHE HE1 H 1 7.176 0.006 . 1 . . . . A 12 PHE HE1 . 36266 1 74 . 1 1 12 12 PHE HE2 H 1 7.176 0.006 . 1 . . . . A 12 PHE HE2 . 36266 1 75 . 1 1 13 13 GLY H H 1 8.219 0.007 . 1 . . . . A 13 GLY H . 36266 1 76 . 1 1 13 13 GLY HA2 H 1 3.877 0.009 . 1 . . . . A 13 GLY HA2 . 36266 1 77 . 1 1 13 13 GLY HA3 H 1 3.877 0.009 . 1 . . . . A 13 GLY HA3 . 36266 1 78 . 1 1 14 14 LYS H H 1 8.221 0.009 . 1 . . . . A 14 LYS H . 36266 1 79 . 1 1 14 14 LYS HA H 1 4.264 0.004 . 1 . . . . A 14 LYS HA . 36266 1 80 . 1 1 14 14 LYS HB2 H 1 1.779 0.006 . 2 . . . . A 14 LYS HB2 . 36266 1 81 . 1 1 14 14 LYS HB3 H 1 1.779 0.006 . 2 . . . . A 14 LYS HB3 . 36266 1 82 . 1 1 14 14 LYS HG2 H 1 1.664 0.002 . 2 . . . . A 14 LYS HG2 . 36266 1 83 . 1 1 14 14 LYS HG3 H 1 1.664 0.002 . 2 . . . . A 14 LYS HG3 . 36266 1 84 . 1 1 14 14 LYS HD2 H 1 1.177 0.005 . 2 . . . . A 14 LYS HD2 . 36266 1 85 . 1 1 14 14 LYS HD3 H 1 1.177 0.005 . 2 . . . . A 14 LYS HD3 . 36266 1 86 . 1 1 15 15 GLY H H 1 8.405 0.002 . 1 . . . . A 15 GLY H . 36266 1 87 . 1 1 15 15 GLY HA2 H 1 3.930 0.013 . 1 . . . . A 15 GLY HA2 . 36266 1 88 . 1 1 15 15 GLY HA3 H 1 3.930 0.013 . 1 . . . . A 15 GLY HA3 . 36266 1 89 . 1 1 16 16 GLY H H 1 8.196 0.004 . 1 . . . . A 16 GLY H . 36266 1 90 . 1 1 16 16 GLY HA2 H 1 3.761 0.004 . 1 . . . . A 16 GLY HA2 . 36266 1 91 . 1 1 16 16 GLY HA3 H 1 3.761 0.004 . 1 . . . . A 16 GLY HA3 . 36266 1 92 . 2 2 1 1 LYS HA H 1 3.980 0.000 . 1 . . . . B 1 LYS HA . 36266 1 93 . 2 2 2 2 TYR H H 1 8.713 0.025 . 1 . . . . B 2 TYR H . 36266 1 94 . 2 2 2 2 TYR HA H 1 4.592 0.004 . 1 . . . . B 2 TYR HA . 36266 1 95 . 2 2 2 2 TYR HB2 H 1 3.025 0.000 . 2 . . . . B 2 TYR HB2 . 36266 1 96 . 2 2 2 2 TYR HB3 H 1 3.025 0.000 . 2 . . . . B 2 TYR HB3 . 36266 1 97 . 2 2 2 2 TYR HD1 H 1 7.109 0.077 . 1 . . . . B 2 TYR HD1 . 36266 1 98 . 2 2 2 2 TYR HD2 H 1 7.109 0.077 . 1 . . . . B 2 TYR HD2 . 36266 1 99 . 2 2 2 2 TYR HE1 H 1 6.823 0.002 . 1 . . . . B 2 TYR HE1 . 36266 1 100 . 2 2 2 2 TYR HE2 H 1 6.823 0.002 . 1 . . . . B 2 TYR HE2 . 36266 1 101 . 2 2 3 3 GLU H H 1 8.322 0.008 . 1 . . . . B 3 GLU H . 36266 1 102 . 2 2 3 3 GLU HA H 1 4.592 0.004 . 1 . . . . B 3 GLU HA . 36266 1 103 . 2 2 3 3 GLU HB2 H 1 1.967 0.006 . 1 . . . . B 3 GLU HB2 . 36266 1 104 . 2 2 3 3 GLU HB3 H 1 1.857 0.004 . 1 . . . . B 3 GLU HB3 . 36266 1 105 . 2 2 3 3 GLU HG2 H 1 2.233 0.007 . 1 . . . . B 3 GLU HG2 . 36266 1 106 . 2 2 3 3 GLU HG3 H 1 2.233 0.007 . 1 . . . . B 3 GLU HG3 . 36266 1 107 . 2 2 4 4 ILE H H 1 8.231 0.009 . 1 . . . . B 4 ILE H . 36266 1 108 . 2 2 4 4 ILE HA H 1 4.231 0.057 . 1 . . . . B 4 ILE HA . 36266 1 109 . 2 2 4 4 ILE HB H 1 1.862 0.000 . 1 . . . . B 4 ILE HB . 36266 1 110 . 2 2 4 4 ILE HG12 H 1 1.219 0.000 . 1 . . . . B 4 ILE HG12 . 36266 1 111 . 2 2 4 4 ILE HG13 H 1 1.219 0.000 . 1 . . . . B 4 ILE HG13 . 36266 1 112 . 2 2 4 4 ILE HG21 H 1 0.926 0.000 . 1 . . . . B 4 ILE HG21 . 36266 1 113 . 2 2 4 4 ILE HG22 H 1 0.926 0.000 . 1 . . . . B 4 ILE HG22 . 36266 1 114 . 2 2 4 4 ILE HG23 H 1 0.926 0.000 . 1 . . . . B 4 ILE HG23 . 36266 1 115 . 2 2 4 4 ILE HD11 H 1 0.862 0.005 . 1 . . . . B 4 ILE HD11 . 36266 1 116 . 2 2 4 4 ILE HD12 H 1 0.862 0.005 . 1 . . . . B 4 ILE HD12 . 36266 1 117 . 2 2 4 4 ILE HD13 H 1 0.862 0.005 . 1 . . . . B 4 ILE HD13 . 36266 1 118 . 2 2 5 5 THR H H 1 8.184 0.006 . 1 . . . . B 5 THR H . 36266 1 119 . 2 2 5 5 THR HA H 1 4.319 0.010 . 1 . . . . B 5 THR HA . 36266 1 120 . 2 2 5 5 THR HB H 1 4.223 0.000 . 1 . . . . B 5 THR HB . 36266 1 121 . 2 2 5 5 THR HG21 H 1 1.206 0.000 . 1 . . . . B 5 THR HG21 . 36266 1 122 . 2 2 5 5 THR HG22 H 1 1.206 0.000 . 1 . . . . B 5 THR HG22 . 36266 1 123 . 2 2 5 5 THR HG23 H 1 1.206 0.000 . 1 . . . . B 5 THR HG23 . 36266 1 124 . 2 2 6 6 THR H H 1 8.192 0.007 . 1 . . . . B 6 THR H . 36266 1 125 . 2 2 6 6 THR HA H 1 4.226 0.004 . 1 . . . . B 6 THR HA . 36266 1 126 . 2 2 6 6 THR HB H 1 4.222 0.000 . 1 . . . . B 6 THR HB . 36266 1 127 . 2 2 6 6 THR HG21 H 1 1.159 0.000 . 1 . . . . B 6 THR HG21 . 36266 1 128 . 2 2 6 6 THR HG22 H 1 1.159 0.000 . 1 . . . . B 6 THR HG22 . 36266 1 129 . 2 2 6 6 THR HG23 H 1 1.159 0.000 . 1 . . . . B 6 THR HG23 . 36266 1 130 . 2 2 7 7 ILE H H 1 8.097 0.006 . 1 . . . . B 7 ILE H . 36266 1 131 . 2 2 7 7 ILE HA H 1 4.100 0.001 . 1 . . . . B 7 ILE HA . 36266 1 132 . 2 2 7 7 ILE HB H 1 1.818 0.823 . 1 . . . . B 7 ILE HB . 36266 1 133 . 2 2 7 7 ILE HG12 H 1 1.141 0.005 . 1 . . . . B 7 ILE HG12 . 36266 1 134 . 2 2 7 7 ILE HG13 H 1 1.141 0.005 . 1 . . . . B 7 ILE HG13 . 36266 1 135 . 2 2 7 7 ILE HG21 H 1 0.862 0.007 . 1 . . . . B 7 ILE HG21 . 36266 1 136 . 2 2 7 7 ILE HG22 H 1 0.862 0.007 . 1 . . . . B 7 ILE HG22 . 36266 1 137 . 2 2 7 7 ILE HG23 H 1 0.862 0.007 . 1 . . . . B 7 ILE HG23 . 36266 1 138 . 2 2 7 7 ILE HD11 H 1 0.823 0.000 . 1 . . . . B 7 ILE HD11 . 36266 1 139 . 2 2 7 7 ILE HD12 H 1 0.823 0.000 . 1 . . . . B 7 ILE HD12 . 36266 1 140 . 2 2 7 7 ILE HD13 H 1 0.823 0.000 . 1 . . . . B 7 ILE HD13 . 36266 1 141 . 2 2 8 8 HIS H H 1 8.562 0.009 . 1 . . . . B 8 HIS H . 36266 1 142 . 2 2 8 8 HIS HA H 1 4.724 0.001 . 1 . . . . B 8 HIS HA . 36266 1 143 . 2 2 8 8 HIS HB2 H 1 3.257 0.001 . 1 . . . . B 8 HIS HB2 . 36266 1 144 . 2 2 8 8 HIS HB3 H 1 3.129 0.002 . 1 . . . . B 8 HIS HB3 . 36266 1 145 . 2 2 9 9 ASN H H 1 8.321 0.004 . 1 . . . . B 9 ASN H . 36266 1 146 . 2 2 9 9 ASN HA H 1 4.617 0.013 . 1 . . . . B 9 ASN HA . 36266 1 147 . 2 2 9 9 ASN HB2 H 1 2.729 0.004 . 2 . . . . B 9 ASN HB2 . 36266 1 148 . 2 2 9 9 ASN HB3 H 1 2.729 0.004 . 2 . . . . B 9 ASN HB3 . 36266 1 149 . 2 2 10 10 LEU H H 1 8.260 0.012 . 1 . . . . B 10 LEU H . 36266 1 150 . 2 2 10 10 LEU HA H 1 4.266 0.002 . 1 . . . . B 10 LEU HA . 36266 1 151 . 2 2 10 10 LEU HB2 H 1 1.619 0.000 . 2 . . . . B 10 LEU HB2 . 36266 1 152 . 2 2 10 10 LEU HB3 H 1 1.619 0.000 . 2 . . . . B 10 LEU HB3 . 36266 1 153 . 2 2 10 10 LEU HG H 1 1.425 0.005 . 1 . . . . B 10 LEU HG . 36266 1 154 . 2 2 10 10 LEU HD11 H 1 0.864 0.005 . 2 . . . . B 10 LEU HD11 . 36266 1 155 . 2 2 10 10 LEU HD12 H 1 0.864 0.005 . 2 . . . . B 10 LEU HD12 . 36266 1 156 . 2 2 10 10 LEU HD13 H 1 0.864 0.005 . 2 . . . . B 10 LEU HD13 . 36266 1 157 . 2 2 10 10 LEU HD21 H 1 0.864 0.005 . 2 . . . . B 10 LEU HD21 . 36266 1 158 . 2 2 10 10 LEU HD22 H 1 0.864 0.005 . 2 . . . . B 10 LEU HD22 . 36266 1 159 . 2 2 10 10 LEU HD23 H 1 0.864 0.005 . 2 . . . . B 10 LEU HD23 . 36266 1 160 . 2 2 11 11 PHE H H 1 8.311 0.013 . 1 . . . . B 11 PHE H . 36266 1 161 . 2 2 11 11 PHE HA H 1 4.595 0.006 . 1 . . . . B 11 PHE HA . 36266 1 162 . 2 2 11 11 PHE HB2 H 1 3.063 0.011 . 1 . . . . B 11 PHE HB2 . 36266 1 163 . 2 2 11 11 PHE HB3 H 1 3.002 0.016 . 1 . . . . B 11 PHE HB3 . 36266 1 164 . 2 2 11 11 PHE HD1 H 1 7.241 0.009 . 1 . . . . B 11 PHE HD1 . 36266 1 165 . 2 2 11 11 PHE HD2 H 1 7.241 0.009 . 1 . . . . B 11 PHE HD2 . 36266 1 166 . 2 2 11 11 PHE HE1 H 1 7.210 0.012 . 1 . . . . B 11 PHE HE1 . 36266 1 167 . 2 2 11 11 PHE HE2 H 1 7.210 0.012 . 1 . . . . B 11 PHE HE2 . 36266 1 168 . 2 2 12 12 ARG H H 1 8.419 0.057 . 1 . . . . B 12 ARG H . 36266 1 169 . 2 2 12 12 ARG HA H 1 4.187 0.008 . 1 . . . . B 12 ARG HA . 36266 1 170 . 2 2 12 12 ARG HB2 H 1 1.719 0.000 . 2 . . . . B 12 ARG HB2 . 36266 1 171 . 2 2 12 12 ARG HB3 H 1 1.719 0.000 . 2 . . . . B 12 ARG HB3 . 36266 1 172 . 2 2 12 12 ARG HG2 H 1 1.626 0.000 . 2 . . . . B 12 ARG HG2 . 36266 1 173 . 2 2 12 12 ARG HG3 H 1 1.626 0.000 . 2 . . . . B 12 ARG HG3 . 36266 1 174 . 2 2 12 12 ARG HD2 H 1 3.134 0.000 . 2 . . . . B 12 ARG HD2 . 36266 1 175 . 2 2 12 12 ARG HD3 H 1 3.134 0.000 . 2 . . . . B 12 ARG HD3 . 36266 1 176 . 2 2 13 13 LYS H H 1 8.234 0.013 . 1 . . . . B 13 LYS H . 36266 1 177 . 2 2 13 13 LYS HA H 1 4.262 0.001 . 1 . . . . B 13 LYS HA . 36266 1 178 . 2 2 13 13 LYS HB2 H 1 1.690 0.000 . 2 . . . . B 13 LYS HB2 . 36266 1 179 . 2 2 13 13 LYS HB3 H 1 1.690 0.000 . 2 . . . . B 13 LYS HB3 . 36266 1 180 . 2 2 13 13 LYS HG2 H 1 1.440 0.005 . 2 . . . . B 13 LYS HG2 . 36266 1 181 . 2 2 13 13 LYS HG3 H 1 1.440 0.005 . 2 . . . . B 13 LYS HG3 . 36266 1 182 . 2 2 14 14 LEU H H 1 8.233 0.001 . 1 . . . . B 14 LEU H . 36266 1 183 . 2 2 14 14 LEU HA H 1 4.317 0.005 . 1 . . . . B 14 LEU HA . 36266 1 184 . 2 2 14 14 LEU HB2 H 1 1.631 0.003 . 2 . . . . B 14 LEU HB2 . 36266 1 185 . 2 2 14 14 LEU HB3 H 1 1.631 0.003 . 2 . . . . B 14 LEU HB3 . 36266 1 186 . 2 2 14 14 LEU HG H 1 1.439 0.004 . 1 . . . . B 14 LEU HG . 36266 1 187 . 2 2 14 14 LEU HD11 H 1 0.843 0.006 . 2 . . . . B 14 LEU HD11 . 36266 1 188 . 2 2 14 14 LEU HD12 H 1 0.843 0.006 . 2 . . . . B 14 LEU HD12 . 36266 1 189 . 2 2 14 14 LEU HD13 H 1 0.843 0.006 . 2 . . . . B 14 LEU HD13 . 36266 1 190 . 2 2 14 14 LEU HD21 H 1 0.843 0.006 . 2 . . . . B 14 LEU HD21 . 36266 1 191 . 2 2 14 14 LEU HD22 H 1 0.843 0.006 . 2 . . . . B 14 LEU HD22 . 36266 1 192 . 2 2 14 14 LEU HD23 H 1 0.843 0.006 . 2 . . . . B 14 LEU HD23 . 36266 1 193 . 2 2 15 15 THR H H 1 8.141 0.008 . 1 . . . . B 15 THR H . 36266 1 194 . 2 2 15 15 THR HA H 1 4.216 0.004 . 1 . . . . B 15 THR HA . 36266 1 195 . 2 2 15 15 THR HB H 1 4.162 0.010 . 1 . . . . B 15 THR HB . 36266 1 196 . 2 2 15 15 THR HG21 H 1 1.163 0.002 . 1 . . . . B 15 THR HG21 . 36266 1 197 . 2 2 15 15 THR HG22 H 1 1.163 0.002 . 1 . . . . B 15 THR HG22 . 36266 1 198 . 2 2 15 15 THR HG23 H 1 1.163 0.002 . 1 . . . . B 15 THR HG23 . 36266 1 199 . 2 2 16 16 HIS H H 1 8.403 0.012 . 1 . . . . B 16 HIS H . 36266 1 200 . 2 2 16 16 HIS HA H 1 4.717 0.001 . 1 . . . . B 16 HIS HA . 36266 1 201 . 2 2 16 16 HIS HB2 H 1 3.257 0.001 . 1 . . . . B 16 HIS HB2 . 36266 1 202 . 2 2 16 16 HIS HB3 H 1 3.129 0.002 . 1 . . . . B 16 HIS HB3 . 36266 1 203 . 2 2 17 17 ARG H H 1 8.323 0.007 . 1 . . . . B 17 ARG H . 36266 1 204 . 2 2 17 17 ARG HA H 1 4.182 0.000 . 1 . . . . B 17 ARG HA . 36266 1 205 . 2 2 17 17 ARG HB2 H 1 1.718 0.002 . 2 . . . . B 17 ARG HB2 . 36266 1 206 . 2 2 17 17 ARG HB3 H 1 1.718 0.002 . 2 . . . . B 17 ARG HB3 . 36266 1 207 . 2 2 17 17 ARG HG2 H 1 1.430 0.002 . 2 . . . . B 17 ARG HG2 . 36266 1 208 . 2 2 17 17 ARG HG3 H 1 1.430 0.002 . 2 . . . . B 17 ARG HG3 . 36266 1 209 . 2 2 17 17 ARG HD2 H 1 3.134 0.000 . 2 . . . . B 17 ARG HD2 . 36266 1 210 . 2 2 17 17 ARG HD3 H 1 3.134 0.000 . 2 . . . . B 17 ARG HD3 . 36266 1 211 . 2 2 18 18 LEU H H 1 8.242 0.002 . 1 . . . . B 18 LEU H . 36266 1 212 . 2 2 18 18 LEU HA H 1 4.285 0.004 . 1 . . . . B 18 LEU HA . 36266 1 213 . 2 2 18 18 LEU HB2 H 1 1.665 0.034 . 2 . . . . B 18 LEU HB2 . 36266 1 214 . 2 2 18 18 LEU HB3 H 1 1.665 0.034 . 2 . . . . B 18 LEU HB3 . 36266 1 215 . 2 2 18 18 LEU HG H 1 1.563 0.000 . 1 . . . . B 18 LEU HG . 36266 1 216 . 2 2 18 18 LEU HD11 H 1 0.895 0.000 . 2 . . . . B 18 LEU HD11 . 36266 1 217 . 2 2 18 18 LEU HD12 H 1 0.895 0.000 . 2 . . . . B 18 LEU HD12 . 36266 1 218 . 2 2 18 18 LEU HD13 H 1 0.895 0.000 . 2 . . . . B 18 LEU HD13 . 36266 1 219 . 2 2 18 18 LEU HD21 H 1 0.895 0.000 . 2 . . . . B 18 LEU HD21 . 36266 1 220 . 2 2 18 18 LEU HD22 H 1 0.895 0.000 . 2 . . . . B 18 LEU HD22 . 36266 1 221 . 2 2 18 18 LEU HD23 H 1 0.895 0.000 . 2 . . . . B 18 LEU HD23 . 36266 1 222 . 2 2 19 19 PHE H H 1 8.306 0.007 . 1 . . . . B 19 PHE H . 36266 1 223 . 2 2 19 19 PHE HA H 1 4.606 0.003 . 1 . . . . B 19 PHE HA . 36266 1 224 . 2 2 19 19 PHE HB2 H 1 3.061 0.001 . 1 . . . . B 19 PHE HB2 . 36266 1 225 . 2 2 19 19 PHE HB3 H 1 2.998 0.011 . 1 . . . . B 19 PHE HB3 . 36266 1 226 . 2 2 19 19 PHE HD1 H 1 7.181 0.003 . 1 . . . . B 19 PHE HD1 . 36266 1 227 . 2 2 19 19 PHE HD2 H 1 7.181 0.003 . 1 . . . . B 19 PHE HD2 . 36266 1 228 . 2 2 19 19 PHE HE1 H 1 7.212 0.012 . 1 . . . . B 19 PHE HE1 . 36266 1 229 . 2 2 19 19 PHE HE2 H 1 7.212 0.012 . 1 . . . . B 19 PHE HE2 . 36266 1 230 . 2 2 20 20 ARG H H 1 8.086 0.013 . 1 . . . . B 20 ARG H . 36266 1 231 . 2 2 20 20 ARG HA H 1 4.264 0.001 . 1 . . . . B 20 ARG HA . 36266 1 232 . 2 2 20 20 ARG HB2 H 1 1.703 0.000 . 2 . . . . B 20 ARG HB2 . 36266 1 233 . 2 2 20 20 ARG HB3 H 1 1.703 0.000 . 2 . . . . B 20 ARG HB3 . 36266 1 234 . 2 2 20 20 ARG HG2 H 1 1.563 0.004 . 2 . . . . B 20 ARG HG2 . 36266 1 235 . 2 2 20 20 ARG HG3 H 1 1.563 0.004 . 2 . . . . B 20 ARG HG3 . 36266 1 236 . 2 2 20 20 ARG HD2 H 1 3.137 0.000 . 2 . . . . B 20 ARG HD2 . 36266 1 237 . 2 2 20 20 ARG HD3 H 1 3.137 0.000 . 2 . . . . B 20 ARG HD3 . 36266 1 238 . 2 2 21 21 ARG H H 1 8.268 0.007 . 1 . . . . B 21 ARG H . 36266 1 239 . 2 2 21 21 ARG HA H 1 4.180 0.000 . 1 . . . . B 21 ARG HA . 36266 1 240 . 2 2 21 21 ARG HB2 H 1 1.698 0.005 . 2 . . . . B 21 ARG HB2 . 36266 1 241 . 2 2 21 21 ARG HB3 H 1 1.698 0.005 . 2 . . . . B 21 ARG HB3 . 36266 1 242 . 2 2 21 21 ARG HG2 H 1 1.432 0.001 . 2 . . . . B 21 ARG HG2 . 36266 1 243 . 2 2 21 21 ARG HG3 H 1 1.432 0.001 . 2 . . . . B 21 ARG HG3 . 36266 1 244 . 2 2 21 21 ARG HD2 H 1 3.132 0.000 . 2 . . . . B 21 ARG HD2 . 36266 1 245 . 2 2 21 21 ARG HD3 H 1 3.132 0.000 . 2 . . . . B 21 ARG HD3 . 36266 1 246 . 2 2 22 22 ASN H H 1 8.392 0.010 . 1 . . . . B 22 ASN H . 36266 1 247 . 2 2 22 22 ASN HA H 1 4.624 0.001 . 1 . . . . B 22 ASN HA . 36266 1 248 . 2 2 22 22 ASN HB2 H 1 2.723 0.004 . 1 . . . . B 22 ASN HB2 . 36266 1 249 . 2 2 22 22 ASN HB3 H 1 2.723 0.004 . 1 . . . . B 22 ASN HB3 . 36266 1 250 . 2 2 23 23 PHE H H 1 8.221 0.004 . 1 . . . . B 23 PHE H . 36266 1 251 . 2 2 23 23 PHE HA H 1 4.573 0.001 . 1 . . . . B 23 PHE HA . 36266 1 252 . 2 2 23 23 PHE HB2 H 1 3.065 0.004 . 1 . . . . B 23 PHE HB2 . 36266 1 253 . 2 2 23 23 PHE HB3 H 1 2.939 0.003 . 1 . . . . B 23 PHE HB3 . 36266 1 254 . 2 2 23 23 PHE HD1 H 1 7.218 0.008 . 1 . . . . B 23 PHE HD1 . 36266 1 255 . 2 2 23 23 PHE HD2 H 1 7.218 0.008 . 1 . . . . B 23 PHE HD2 . 36266 1 256 . 2 2 23 23 PHE HE1 H 1 7.236 0.008 . 1 . . . . B 23 PHE HE1 . 36266 1 257 . 2 2 23 23 PHE HE2 H 1 7.236 0.008 . 1 . . . . B 23 PHE HE2 . 36266 1 258 . 2 2 24 24 GLY H H 1 8.195 0.004 . 1 . . . . B 24 GLY H . 36266 1 259 . 2 2 24 24 GLY HA2 H 1 3.759 0.007 . 1 . . . . B 24 GLY HA2 . 36266 1 260 . 2 2 24 24 GLY HA3 H 1 3.759 0.007 . 1 . . . . B 24 GLY HA3 . 36266 1 261 . 2 2 25 25 TYR H H 1 8.016 0.007 . 1 . . . . B 25 TYR H . 36266 1 262 . 2 2 25 25 TYR HA H 1 4.669 0.000 . 1 . . . . B 25 TYR HA . 36266 1 263 . 2 2 25 25 TYR HB2 H 1 3.057 0.004 . 1 . . . . B 25 TYR HB2 . 36266 1 264 . 2 2 25 25 TYR HB3 H 1 2.957 0.007 . 1 . . . . B 25 TYR HB3 . 36266 1 265 . 2 2 25 25 TYR HD1 H 1 7.109 0.012 . 1 . . . . B 25 TYR HD1 . 36266 1 266 . 2 2 25 25 TYR HD2 H 1 7.109 0.012 . 1 . . . . B 25 TYR HD2 . 36266 1 267 . 2 2 25 25 TYR HE1 H 1 6.826 0.007 . 1 . . . . B 25 TYR HE1 . 36266 1 268 . 2 2 25 25 TYR HE2 H 1 6.826 0.007 . 1 . . . . B 25 TYR HE2 . 36266 1 269 . 2 2 26 26 THR H H 1 8.174 0.007 . 1 . . . . B 26 THR H . 36266 1 270 . 2 2 26 26 THR HA H 1 4.219 0.003 . 1 . . . . B 26 THR HA . 36266 1 271 . 2 2 26 26 THR HB H 1 4.139 0.004 . 1 . . . . B 26 THR HB . 36266 1 272 . 2 2 26 26 THR HG21 H 1 1.164 0.003 . 1 . . . . B 26 THR HG21 . 36266 1 273 . 2 2 26 26 THR HG22 H 1 1.164 0.003 . 1 . . . . B 26 THR HG22 . 36266 1 274 . 2 2 26 26 THR HG23 H 1 1.164 0.003 . 1 . . . . B 26 THR HG23 . 36266 1 275 . 2 2 27 27 LEU H H 1 8.260 0.006 . 1 . . . . B 27 LEU H . 36266 1 276 . 2 2 27 27 LEU HA H 1 4.272 0.001 . 1 . . . . B 27 LEU HA . 36266 1 277 . 2 2 27 27 LEU HB2 H 1 1.624 0.002 . 2 . . . . B 27 LEU HB2 . 36266 1 278 . 2 2 27 27 LEU HB3 H 1 1.624 0.002 . 2 . . . . B 27 LEU HB3 . 36266 1 279 . 2 2 27 27 LEU HG H 1 1.420 0.000 . 1 . . . . B 27 LEU HG . 36266 1 280 . 2 2 27 27 LEU HD11 H 1 0.898 0.007 . 2 . . . . B 27 LEU HD11 . 36266 1 281 . 2 2 27 27 LEU HD12 H 1 0.898 0.007 . 2 . . . . B 27 LEU HD12 . 36266 1 282 . 2 2 27 27 LEU HD13 H 1 0.898 0.007 . 2 . . . . B 27 LEU HD13 . 36266 1 283 . 2 2 27 27 LEU HD21 H 1 0.898 0.007 . 2 . . . . B 27 LEU HD21 . 36266 1 284 . 2 2 27 27 LEU HD22 H 1 0.898 0.007 . 2 . . . . B 27 LEU HD22 . 36266 1 285 . 2 2 27 27 LEU HD23 H 1 0.898 0.007 . 2 . . . . B 27 LEU HD23 . 36266 1 286 . 2 2 28 28 ARG H H 1 7.921 0.012 . 1 . . . . B 28 ARG H . 36266 1 287 . 2 2 28 28 ARG HB2 H 1 1.839 0.000 . 1 . . . . B 28 ARG HB2 . 36266 1 288 . 2 2 28 28 ARG HB3 H 1 1.839 0.000 . 1 . . . . B 28 ARG HB3 . 36266 1 289 . 2 2 28 28 ARG HG2 H 1 1.829 0.000 . 2 . . . . B 28 ARG HG2 . 36266 1 290 . 2 2 28 28 ARG HG3 H 1 1.829 0.000 . 2 . . . . B 28 ARG HG3 . 36266 1 stop_ save_