data_30945 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30945 _Entry.Title ; Solution NMR structure of uperin 3.5 in SDS micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-09-05 _Entry.Accession_date 2021-09-05 _Entry.Last_release_date 2022-06-21 _Entry.Original_release_date 2022-06-21 _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 K. Rosengren K. J. . . 30945 2 D. Armstrong D. A. . . 30945 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 30945 'antimicrobial peptide' . 30945 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30945 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 60 30945 '15N chemical shifts' 16 30945 '1H chemical shifts' 135 30945 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-06-27 2021-09-05 update BMRB 'update entry citation' 30945 1 . . 2022-06-24 2021-09-05 original author 'original release' 30945 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7S3E 'BMRB Entry Tracking System' 30945 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30945 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35032115 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Secondary Structure Transitions for a Family of Amyloidogenic, Antimicrobial Uperin 3 Peptides in Contact with Sodium Dodecyl Sulfate ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chempluschem _Citation.Journal_name_full ChemPlusChem _Citation.Journal_volume 87 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2192-6506 _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 e202100408 _Citation.Page_last e202100408 _Citation.Year 2022 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 A. Prasad A. K. . . 30945 1 2 C. Tiwari C. . . . 30945 1 3 S. Ray S. . . . 30945 1 4 S. Holden S. . . . 30945 1 5 D. Armstrong D. A. . . 30945 1 6 K. Rosengren K. J. . . 30945 1 7 A. Rodger A. . . . 30945 1 8 A. Panwar A. S. . . 30945 1 9 L. Martin L. L. . . 30945 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30945 _Assembly.ID 1 _Assembly.Name Uperin-3.5 _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 . . . . . . 30945 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30945 _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 ; GVGDLIRKAVSVIKNIVX ; _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 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1782.181 _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 . GLY . 30945 1 2 . VAL . 30945 1 3 . GLY . 30945 1 4 . ASP . 30945 1 5 . LEU . 30945 1 6 . ILE . 30945 1 7 . ARG . 30945 1 8 . LYS . 30945 1 9 . ALA . 30945 1 10 . VAL . 30945 1 11 . SER . 30945 1 12 . VAL . 30945 1 13 . ILE . 30945 1 14 . LYS . 30945 1 15 . ASN . 30945 1 16 . ILE . 30945 1 17 . VAL . 30945 1 18 . NH2 . 30945 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 . GLY 1 1 30945 1 . VAL 2 2 30945 1 . GLY 3 3 30945 1 . ASP 4 4 30945 1 . LEU 5 5 30945 1 . ILE 6 6 30945 1 . ARG 7 7 30945 1 . LYS 8 8 30945 1 . ALA 9 9 30945 1 . VAL 10 10 30945 1 . SER 11 11 30945 1 . VAL 12 12 30945 1 . ILE 13 13 30945 1 . LYS 14 14 30945 1 . ASN 15 15 30945 1 . ILE 16 16 30945 1 . VAL 17 17 30945 1 . NH2 18 18 30945 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 30945 _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 . 104954 organism . 'Uperoleia mjobergii' 'Australian toadlet' . . Eukaryota Metazoa Uperoleia mjobergii . . . . . . . . . . . . . 30945 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 30945 _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' . . . . . . . . . . . . . . . . 30945 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 30945 _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 30945 NH2 N SMILES ACDLabs 10.04 30945 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30945 NH2 [NH2] SMILES CACTVS 3.341 30945 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30945 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30945 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30945 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 30945 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 . 30945 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30945 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30945 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 . 30945 NH2 2 . SING N HN2 N N 2 . 30945 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30945 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mg/mL uperin 3.5, 100 mM [U-100% 2H] SDS, 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 'uperin 3.5' 'natural abundance' . . 1 $entity_1 . . 2 . . mg/mL . . . . 30945 1 2 SDS '[U-100% 2H]' . . . . . . 100 . . mM . . . . 30945 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 30945 _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 . mM 30945 1 pH 5.25 . pH 30945 1 pressure 1 . atm 30945 1 temperature 298 . K 30945 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30945 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30945 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 30945 1 processing . 30945 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30945 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 30945 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30945 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30945 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30945 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30945 3 'structure calculation' . 30945 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 30945 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'equipped with cryoprobe' _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 30945 _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' . 600 . . . 30945 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 30945 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30945 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30945 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30945 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30945 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 30945 _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 water protons . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 30945 1 H 1 water protons . . . . ppm 4.765 internal direct 1.0 . . . . . 30945 1 N 15 water protons . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 30945 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 30945 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 30945 1 2 '2D 1H-1H TOCSY' . . . 30945 1 3 '2D 1H-13C HSQC' . . . 30945 1 4 '2D 1H-15N HSQC' . . . 30945 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 GLY HA2 H 1 3.642 0.001 . . . . . . A 1 GLY HA2 . 30945 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.984 0.005 . . . . . . A 1 GLY HA3 . 30945 1 3 . 1 . 1 1 1 GLY CA C 13 43.631 0.000 . . . . . . A 1 GLY CA . 30945 1 4 . 1 . 1 2 2 VAL H H 1 8.764 0.000 . . . . . . A 2 VAL H . 30945 1 5 . 1 . 1 2 2 VAL HA H 1 3.789 0.002 . . . . . . A 2 VAL HA . 30945 1 6 . 1 . 1 2 2 VAL HB H 1 2.068 0.000 . . . . . . A 2 VAL HB . 30945 1 7 . 1 . 1 2 2 VAL HG11 H 1 1.048 0.007 . . . . . . A 2 VAL HG11 . 30945 1 8 . 1 . 1 2 2 VAL HG12 H 1 1.048 0.007 . . . . . . A 2 VAL HG12 . 30945 1 9 . 1 . 1 2 2 VAL HG13 H 1 1.048 0.007 . . . . . . A 2 VAL HG13 . 30945 1 10 . 1 . 1 2 2 VAL HG21 H 1 0.944 0.004 . . . . . . A 2 VAL HG21 . 30945 1 11 . 1 . 1 2 2 VAL HG22 H 1 0.944 0.004 . . . . . . A 2 VAL HG22 . 30945 1 12 . 1 . 1 2 2 VAL HG23 H 1 0.944 0.004 . . . . . . A 2 VAL HG23 . 30945 1 13 . 1 . 1 2 2 VAL CA C 13 65.495 0.000 . . . . . . A 2 VAL CA . 30945 1 14 . 1 . 1 2 2 VAL CB C 13 31.716 0.000 . . . . . . A 2 VAL CB . 30945 1 15 . 1 . 1 2 2 VAL CG1 C 13 21.680 0.000 . . . . . . A 2 VAL CG1 . 30945 1 16 . 1 . 1 2 2 VAL CG2 C 13 22.366 0.000 . . . . . . A 2 VAL CG2 . 30945 1 17 . 1 . 1 2 2 VAL N N 15 120.753 0.000 . . . . . . A 2 VAL N . 30945 1 18 . 1 . 1 3 3 GLY H H 1 8.724 0.001 . . . . . . A 3 GLY H . 30945 1 19 . 1 . 1 3 3 GLY HA2 H 1 3.992 0.002 . . . . . . A 3 GLY HA2 . 30945 1 20 . 1 . 1 3 3 GLY HA3 H 1 3.630 0.012 . . . . . . A 3 GLY HA3 . 30945 1 21 . 1 . 1 3 3 GLY CA C 13 43.590 0.000 . . . . . . A 3 GLY CA . 30945 1 22 . 1 . 1 3 3 GLY N N 15 109.411 0.000 . . . . . . A 3 GLY N . 30945 1 23 . 1 . 1 4 4 ASP H H 1 7.656 0.000 . . . . . . A 4 ASP H . 30945 1 24 . 1 . 1 4 4 ASP HA H 1 4.319 0.000 . . . . . . A 4 ASP HA . 30945 1 25 . 1 . 1 4 4 ASP HB2 H 1 2.776 0.002 . . . . . . A 4 ASP HB2 . 30945 1 26 . 1 . 1 4 4 ASP HB3 H 1 2.644 0.003 . . . . . . A 4 ASP HB3 . 30945 1 27 . 1 . 1 4 4 ASP CA C 13 57.308 0.000 . . . . . . A 4 ASP CA . 30945 1 28 . 1 . 1 4 4 ASP CB C 13 40.675 0.000 . . . . . . A 4 ASP CB . 30945 1 29 . 1 . 1 4 4 ASP N N 15 119.108 0.000 . . . . . . A 4 ASP N . 30945 1 30 . 1 . 1 5 5 LEU H H 1 7.761 0.003 . . . . . . A 5 LEU H . 30945 1 31 . 1 . 1 5 5 LEU HA H 1 4.076 0.001 . . . . . . A 5 LEU HA . 30945 1 32 . 1 . 1 5 5 LEU HB2 H 1 1.940 0.004 . . . . . . A 5 LEU HB2 . 30945 1 33 . 1 . 1 5 5 LEU HB3 H 1 1.734 0.008 . . . . . . A 5 LEU HB3 . 30945 1 34 . 1 . 1 5 5 LEU HG H 1 1.583 0.001 . . . . . . A 5 LEU HG . 30945 1 35 . 1 . 1 5 5 LEU HD11 H 1 0.917 0.005 . . . . . . A 5 LEU HD11 . 30945 1 36 . 1 . 1 5 5 LEU HD12 H 1 0.917 0.005 . . . . . . A 5 LEU HD12 . 30945 1 37 . 1 . 1 5 5 LEU HD13 H 1 0.917 0.005 . . . . . . A 5 LEU HD13 . 30945 1 38 . 1 . 1 5 5 LEU HD21 H 1 0.855 0.006 . . . . . . A 5 LEU HD21 . 30945 1 39 . 1 . 1 5 5 LEU HD22 H 1 0.855 0.006 . . . . . . A 5 LEU HD22 . 30945 1 40 . 1 . 1 5 5 LEU HD23 H 1 0.855 0.006 . . . . . . A 5 LEU HD23 . 30945 1 41 . 1 . 1 5 5 LEU CA C 13 59.149 0.000 . . . . . . A 5 LEU CA . 30945 1 42 . 1 . 1 5 5 LEU CB C 13 41.447 0.000 . . . . . . A 5 LEU CB . 30945 1 43 . 1 . 1 5 5 LEU CG C 13 27.124 0.000 . . . . . . A 5 LEU CG . 30945 1 44 . 1 . 1 5 5 LEU CD1 C 13 25.152 0.000 . . . . . . A 5 LEU CD1 . 30945 1 45 . 1 . 1 5 5 LEU CD2 C 13 23.823 0.000 . . . . . . A 5 LEU CD2 . 30945 1 46 . 1 . 1 5 5 LEU N N 15 121.073 0.000 . . . . . . A 5 LEU N . 30945 1 47 . 1 . 1 6 6 ILE H H 1 8.044 0.001 . . . . . . A 6 ILE H . 30945 1 48 . 1 . 1 6 6 ILE HA H 1 3.582 0.003 . . . . . . A 6 ILE HA . 30945 1 49 . 1 . 1 6 6 ILE HB H 1 1.941 0.006 . . . . . . A 6 ILE HB . 30945 1 50 . 1 . 1 6 6 ILE HG12 H 1 1.767 0.004 . . . . . . A 6 ILE HG12 . 30945 1 51 . 1 . 1 6 6 ILE HG13 H 1 1.723 0.003 . . . . . . A 6 ILE HG13 . 30945 1 52 . 1 . 1 6 6 ILE HG21 H 1 1.123 0.005 . . . . . . A 6 ILE HG21 . 30945 1 53 . 1 . 1 6 6 ILE HG22 H 1 1.123 0.005 . . . . . . A 6 ILE HG22 . 30945 1 54 . 1 . 1 6 6 ILE HG23 H 1 1.123 0.005 . . . . . . A 6 ILE HG23 . 30945 1 55 . 1 . 1 6 6 ILE HD11 H 1 0.851 0.001 . . . . . . A 6 ILE HD11 . 30945 1 56 . 1 . 1 6 6 ILE HD12 H 1 0.851 0.001 . . . . . . A 6 ILE HD12 . 30945 1 57 . 1 . 1 6 6 ILE HD13 H 1 0.851 0.001 . . . . . . A 6 ILE HD13 . 30945 1 58 . 1 . 1 6 6 ILE CA C 13 65.108 0.000 . . . . . . A 6 ILE CA . 30945 1 59 . 1 . 1 6 6 ILE CB C 13 37.369 0.000 . . . . . . A 6 ILE CB . 30945 1 60 . 1 . 1 6 6 ILE CG1 C 13 29.439 0.000 . . . . . . A 6 ILE CG1 . 30945 1 61 . 1 . 1 6 6 ILE CG2 C 13 24.440 0.000 . . . . . . A 6 ILE CG2 . 30945 1 62 . 1 . 1 6 6 ILE CD1 C 13 17.865 0.000 . . . . . . A 6 ILE CD1 . 30945 1 63 . 1 . 1 6 6 ILE N N 15 118.728 0.000 . . . . . . A 6 ILE N . 30945 1 64 . 1 . 1 7 7 ARG H H 1 8.098 0.001 . . . . . . A 7 ARG H . 30945 1 65 . 1 . 1 7 7 ARG HA H 1 3.822 0.006 . . . . . . A 7 ARG HA . 30945 1 66 . 1 . 1 7 7 ARG HB2 H 1 1.826 0.003 . . . . . . A 7 ARG HB2 . 30945 1 67 . 1 . 1 7 7 ARG HB3 H 1 1.826 0.003 . . . . . . A 7 ARG HB3 . 30945 1 68 . 1 . 1 7 7 ARG HG2 H 1 1.568 0.005 . . . . . . A 7 ARG HG2 . 30945 1 69 . 1 . 1 7 7 ARG HG3 H 1 1.568 0.005 . . . . . . A 7 ARG HG3 . 30945 1 70 . 1 . 1 7 7 ARG HD2 H 1 3.221 0.000 . . . . . . A 7 ARG HD2 . 30945 1 71 . 1 . 1 7 7 ARG HD3 H 1 3.088 0.000 . . . . . . A 7 ARG HD3 . 30945 1 72 . 1 . 1 7 7 ARG HE H 1 7.225 0.000 . . . . . . A 7 ARG HE . 30945 1 73 . 1 . 1 7 7 ARG CA C 13 60.392 0.000 . . . . . . A 7 ARG CA . 30945 1 74 . 1 . 1 7 7 ARG CB C 13 32.268 0.000 . . . . . . A 7 ARG CB . 30945 1 75 . 1 . 1 7 7 ARG CG C 13 30.896 0.000 . . . . . . A 7 ARG CG . 30945 1 76 . 1 . 1 7 7 ARG CD C 13 43.285 0.000 . . . . . . A 7 ARG CD . 30945 1 77 . 1 . 1 7 7 ARG N N 15 117.760 0.000 . . . . . . A 7 ARG N . 30945 1 78 . 1 . 1 8 8 LYS H H 1 7.839 0.002 . . . . . . A 8 LYS H . 30945 1 79 . 1 . 1 8 8 LYS HA H 1 4.067 0.001 . . . . . . A 8 LYS HA . 30945 1 80 . 1 . 1 8 8 LYS HB2 H 1 1.963 0.006 . . . . . . A 8 LYS HB2 . 30945 1 81 . 1 . 1 8 8 LYS HB3 H 1 1.963 0.006 . . . . . . A 8 LYS HB3 . 30945 1 82 . 1 . 1 8 8 LYS HG2 H 1 1.460 0.003 . . . . . . A 8 LYS HG2 . 30945 1 83 . 1 . 1 8 8 LYS HG3 H 1 1.460 0.003 . . . . . . A 8 LYS HG3 . 30945 1 84 . 1 . 1 8 8 LYS HD2 H 1 1.641 0.000 . . . . . . A 8 LYS HD2 . 30945 1 85 . 1 . 1 8 8 LYS HD3 H 1 1.641 0.000 . . . . . . A 8 LYS HD3 . 30945 1 86 . 1 . 1 8 8 LYS HE2 H 1 2.852 0.004 . . . . . . A 8 LYS HE2 . 30945 1 87 . 1 . 1 8 8 LYS HE3 H 1 2.852 0.004 . . . . . . A 8 LYS HE3 . 30945 1 88 . 1 . 1 8 8 LYS CA C 13 59.149 0.000 . . . . . . A 8 LYS CA . 30945 1 89 . 1 . 1 8 8 LYS CB C 13 32.011 0.000 . . . . . . A 8 LYS CB . 30945 1 90 . 1 . 1 8 8 LYS CG C 13 25.109 0.000 . . . . . . A 8 LYS CG . 30945 1 91 . 1 . 1 8 8 LYS CD C 13 29.096 0.000 . . . . . . A 8 LYS CD . 30945 1 92 . 1 . 1 8 8 LYS CE C 13 42.042 0.000 . . . . . . A 8 LYS CE . 30945 1 93 . 1 . 1 8 8 LYS N N 15 120.249 0.000 . . . . . . A 8 LYS N . 30945 1 94 . 1 . 1 9 9 ALA H H 1 8.357 0.001 . . . . . . A 9 ALA H . 30945 1 95 . 1 . 1 9 9 ALA HA H 1 3.908 0.003 . . . . . . A 9 ALA HA . 30945 1 96 . 1 . 1 9 9 ALA HB1 H 1 1.462 0.002 . . . . . . A 9 ALA HB1 . 30945 1 97 . 1 . 1 9 9 ALA HB2 H 1 1.462 0.002 . . . . . . A 9 ALA HB2 . 30945 1 98 . 1 . 1 9 9 ALA HB3 H 1 1.462 0.002 . . . . . . A 9 ALA HB3 . 30945 1 99 . 1 . 1 9 9 ALA CA C 13 55.548 0.000 . . . . . . A 9 ALA CA . 30945 1 100 . 1 . 1 9 9 ALA CB C 13 18.208 0.000 . . . . . . A 9 ALA CB . 30945 1 101 . 1 . 1 9 9 ALA N N 15 121.962 0.000 . . . . . . A 9 ALA N . 30945 1 102 . 1 . 1 10 10 VAL H H 1 8.500 0.001 . . . . . . A 10 VAL H . 30945 1 103 . 1 . 1 10 10 VAL HA H 1 3.430 0.001 . . . . . . A 10 VAL HA . 30945 1 104 . 1 . 1 10 10 VAL HB H 1 2.141 0.004 . . . . . . A 10 VAL HB . 30945 1 105 . 1 . 1 10 10 VAL HG11 H 1 0.906 0.004 . . . . . . A 10 VAL HG11 . 30945 1 106 . 1 . 1 10 10 VAL HG12 H 1 0.906 0.004 . . . . . . A 10 VAL HG12 . 30945 1 107 . 1 . 1 10 10 VAL HG13 H 1 0.906 0.004 . . . . . . A 10 VAL HG13 . 30945 1 108 . 1 . 1 10 10 VAL HG21 H 1 1.034 0.001 . . . . . . A 10 VAL HG21 . 30945 1 109 . 1 . 1 10 10 VAL HG22 H 1 1.034 0.001 . . . . . . A 10 VAL HG22 . 30945 1 110 . 1 . 1 10 10 VAL HG23 H 1 1.034 0.001 . . . . . . A 10 VAL HG23 . 30945 1 111 . 1 . 1 10 10 VAL CA C 13 67.122 0.000 . . . . . . A 10 VAL CA . 30945 1 112 . 1 . 1 10 10 VAL CB C 13 32.354 0.000 . . . . . . A 10 VAL CB . 30945 1 113 . 1 . 1 10 10 VAL CG1 C 13 23.437 0.000 . . . . . . A 10 VAL CG1 . 30945 1 114 . 1 . 1 10 10 VAL CG2 C 13 21.594 0.000 . . . . . . A 10 VAL CG2 . 30945 1 115 . 1 . 1 10 10 VAL N N 15 116.256 0.000 . . . . . . A 10 VAL N . 30945 1 116 . 1 . 1 11 11 SER H H 1 7.727 0.000 . . . . . . A 11 SER H . 30945 1 117 . 1 . 1 11 11 SER HA H 1 4.066 0.003 . . . . . . A 11 SER HA . 30945 1 118 . 1 . 1 11 11 SER HB2 H 1 3.991 0.004 . . . . . . A 11 SER HB2 . 30945 1 119 . 1 . 1 11 11 SER HB3 H 1 3.991 0.004 . . . . . . A 11 SER HB3 . 30945 1 120 . 1 . 1 11 11 SER CA C 13 62.021 0.000 . . . . . . A 11 SER CA . 30945 1 121 . 1 . 1 11 11 SER CB C 13 62.921 0.000 . . . . . . A 11 SER CB . 30945 1 122 . 1 . 1 11 11 SER N N 15 114.068 0.000 . . . . . . A 11 SER N . 30945 1 123 . 1 . 1 12 12 VAL H H 1 7.894 0.000 . . . . . . A 12 VAL H . 30945 1 124 . 1 . 1 12 12 VAL HA H 1 3.748 0.000 . . . . . . A 12 VAL HA . 30945 1 125 . 1 . 1 12 12 VAL HB H 1 2.224 0.002 . . . . . . A 12 VAL HB . 30945 1 126 . 1 . 1 12 12 VAL HG11 H 1 1.066 0.004 . . . . . . A 12 VAL HG11 . 30945 1 127 . 1 . 1 12 12 VAL HG12 H 1 1.066 0.004 . . . . . . A 12 VAL HG12 . 30945 1 128 . 1 . 1 12 12 VAL HG13 H 1 1.066 0.004 . . . . . . A 12 VAL HG13 . 30945 1 129 . 1 . 1 12 12 VAL HG21 H 1 0.936 0.007 . . . . . . A 12 VAL HG21 . 30945 1 130 . 1 . 1 12 12 VAL HG22 H 1 0.936 0.007 . . . . . . A 12 VAL HG22 . 30945 1 131 . 1 . 1 12 12 VAL HG23 H 1 0.936 0.007 . . . . . . A 12 VAL HG23 . 30945 1 132 . 1 . 1 12 12 VAL CA C 13 66.265 0.000 . . . . . . A 12 VAL CA . 30945 1 133 . 1 . 1 12 12 VAL CB C 13 31.796 0.000 . . . . . . A 12 VAL CB . 30945 1 134 . 1 . 1 12 12 VAL CG1 C 13 22.751 0.000 . . . . . . A 12 VAL CG1 . 30945 1 135 . 1 . 1 12 12 VAL CG2 C 13 21.637 0.000 . . . . . . A 12 VAL CG2 . 30945 1 136 . 1 . 1 12 12 VAL N N 15 122.024 0.000 . . . . . . A 12 VAL N . 30945 1 137 . 1 . 1 13 13 ILE H H 1 8.208 0.000 . . . . . . A 13 ILE H . 30945 1 138 . 1 . 1 13 13 ILE HA H 1 3.580 0.005 . . . . . . A 13 ILE HA . 30945 1 139 . 1 . 1 13 13 ILE HB H 1 1.922 0.010 . . . . . . A 13 ILE HB . 30945 1 140 . 1 . 1 13 13 ILE HG12 H 1 1.722 0.003 . . . . . . A 13 ILE HG12 . 30945 1 141 . 1 . 1 13 13 ILE HG13 H 1 1.766 0.000 . . . . . . A 13 ILE HG13 . 30945 1 142 . 1 . 1 13 13 ILE HG21 H 1 0.850 0.001 . . . . . . A 13 ILE HG21 . 30945 1 143 . 1 . 1 13 13 ILE HG22 H 1 0.850 0.001 . . . . . . A 13 ILE HG22 . 30945 1 144 . 1 . 1 13 13 ILE HG23 H 1 0.850 0.001 . . . . . . A 13 ILE HG23 . 30945 1 145 . 1 . 1 13 13 ILE HD11 H 1 0.768 0.005 . . . . . . A 13 ILE HD11 . 30945 1 146 . 1 . 1 13 13 ILE HD12 H 1 0.768 0.005 . . . . . . A 13 ILE HD12 . 30945 1 147 . 1 . 1 13 13 ILE HD13 H 1 0.768 0.005 . . . . . . A 13 ILE HD13 . 30945 1 148 . 1 . 1 13 13 ILE CA C 13 65.193 0.000 . . . . . . A 13 ILE CA . 30945 1 149 . 1 . 1 13 13 ILE CB C 13 38.912 0.000 . . . . . . A 13 ILE CB . 30945 1 150 . 1 . 1 13 13 ILE CG1 C 13 29.053 0.000 . . . . . . A 13 ILE CG1 . 30945 1 151 . 1 . 1 13 13 ILE CG2 C 13 17.865 0.000 . . . . . . A 13 ILE CG2 . 30945 1 152 . 1 . 1 13 13 ILE CD1 C 13 12.892 0.000 . . . . . . A 13 ILE CD1 . 30945 1 153 . 1 . 1 13 13 ILE N N 15 119.756 0.000 . . . . . . A 13 ILE N . 30945 1 154 . 1 . 1 14 14 LYS H H 1 8.668 0.001 . . . . . . A 14 LYS H . 30945 1 155 . 1 . 1 14 14 LYS HA H 1 3.829 0.004 . . . . . . A 14 LYS HA . 30945 1 156 . 1 . 1 14 14 LYS HB2 H 1 1.821 0.001 . . . . . . A 14 LYS HB2 . 30945 1 157 . 1 . 1 14 14 LYS HB3 H 1 1.821 0.001 . . . . . . A 14 LYS HB3 . 30945 1 158 . 1 . 1 14 14 LYS HG2 H 1 1.344 0.002 . . . . . . A 14 LYS HG2 . 30945 1 159 . 1 . 1 14 14 LYS HG3 H 1 1.344 0.002 . . . . . . A 14 LYS HG3 . 30945 1 160 . 1 . 1 14 14 LYS HD2 H 1 1.601 0.004 . . . . . . A 14 LYS HD2 . 30945 1 161 . 1 . 1 14 14 LYS HD3 H 1 1.601 0.004 . . . . . . A 14 LYS HD3 . 30945 1 162 . 1 . 1 14 14 LYS HE2 H 1 2.875 0.000 . . . . . . A 14 LYS HE2 . 30945 1 163 . 1 . 1 14 14 LYS HE3 H 1 2.875 0.000 . . . . . . A 14 LYS HE3 . 30945 1 164 . 1 . 1 14 14 LYS CA C 13 60.307 0.000 . . . . . . A 14 LYS CA . 30945 1 165 . 1 . 1 14 14 LYS CB C 13 30.039 0.000 . . . . . . A 14 LYS CB . 30945 1 166 . 1 . 1 14 14 LYS CG C 13 25.966 0.000 . . . . . . A 14 LYS CG . 30945 1 167 . 1 . 1 14 14 LYS CD C 13 29.567 0.000 . . . . . . A 14 LYS CD . 30945 1 168 . 1 . 1 14 14 LYS CE C 13 38.698 0.000 . . . . . . A 14 LYS CE . 30945 1 169 . 1 . 1 14 14 LYS N N 15 118.505 0.000 . . . . . . A 14 LYS N . 30945 1 170 . 1 . 1 15 15 ASN H H 1 7.630 0.001 . . . . . . A 15 ASN H . 30945 1 171 . 1 . 1 15 15 ASN HA H 1 4.455 0.000 . . . . . . A 15 ASN HA . 30945 1 172 . 1 . 1 15 15 ASN HB2 H 1 2.846 0.001 . . . . . . A 15 ASN HB2 . 30945 1 173 . 1 . 1 15 15 ASN HB3 H 1 2.928 0.001 . . . . . . A 15 ASN HB3 . 30945 1 174 . 1 . 1 15 15 ASN HD21 H 1 6.794 0.005 . . . . . . A 15 ASN HD21 . 30945 1 175 . 1 . 1 15 15 ASN HD22 H 1 7.580 0.001 . . . . . . A 15 ASN HD22 . 30945 1 176 . 1 . 1 15 15 ASN CA C 13 55.377 0.000 . . . . . . A 15 ASN CA . 30945 1 177 . 1 . 1 15 15 ASN CB C 13 41.956 0.000 . . . . . . A 15 ASN CB . 30945 1 178 . 1 . 1 15 15 ASN N N 15 114.216 0.000 . . . . . . A 15 ASN N . 30945 1 179 . 1 . 1 16 16 ILE H H 1 7.886 0.000 . . . . . . A 16 ILE H . 30945 1 180 . 1 . 1 16 16 ILE HA H 1 3.910 0.004 . . . . . . A 16 ILE HA . 30945 1 181 . 1 . 1 16 16 ILE HB H 1 1.911 0.000 . . . . . . A 16 ILE HB . 30945 1 182 . 1 . 1 16 16 ILE HG12 H 1 1.196 0.005 . . . . . . A 16 ILE HG12 . 30945 1 183 . 1 . 1 16 16 ILE HG13 H 1 1.727 0.000 . . . . . . A 16 ILE HG13 . 30945 1 184 . 1 . 1 16 16 ILE HG21 H 1 0.928 0.007 . . . . . . A 16 ILE HG21 . 30945 1 185 . 1 . 1 16 16 ILE HG22 H 1 0.928 0.007 . . . . . . A 16 ILE HG22 . 30945 1 186 . 1 . 1 16 16 ILE HG23 H 1 0.928 0.007 . . . . . . A 16 ILE HG23 . 30945 1 187 . 1 . 1 16 16 ILE HD11 H 1 0.789 0.001 . . . . . . A 16 ILE HD11 . 30945 1 188 . 1 . 1 16 16 ILE HD12 H 1 0.789 0.001 . . . . . . A 16 ILE HD12 . 30945 1 189 . 1 . 1 16 16 ILE HD13 H 1 0.789 0.001 . . . . . . A 16 ILE HD13 . 30945 1 190 . 1 . 1 16 16 ILE CA C 13 63.779 0.000 . . . . . . A 16 ILE CA . 30945 1 191 . 1 . 1 16 16 ILE CB C 13 38.955 0.000 . . . . . . A 16 ILE CB . 30945 1 192 . 1 . 1 16 16 ILE CG1 C 13 31.411 0.000 . . . . . . A 16 ILE CG1 . 30945 1 193 . 1 . 1 16 16 ILE CG2 C 13 17.265 0.000 . . . . . . A 16 ILE CG2 . 30945 1 194 . 1 . 1 16 16 ILE CD1 C 13 13.621 0.000 . . . . . . A 16 ILE CD1 . 30945 1 195 . 1 . 1 16 16 ILE N N 15 119.298 0.000 . . . . . . A 16 ILE N . 30945 1 196 . 1 . 1 17 17 VAL H H 1 8.044 0.000 . . . . . . A 17 VAL H . 30945 1 197 . 1 . 1 17 17 VAL HA H 1 3.905 0.000 . . . . . . A 17 VAL HA . 30945 1 198 . 1 . 1 17 17 VAL HB H 1 2.117 0.003 . . . . . . A 17 VAL HB . 30945 1 199 . 1 . 1 17 17 VAL HG11 H 1 0.860 0.000 . . . . . . A 17 VAL HG11 . 30945 1 200 . 1 . 1 17 17 VAL HG12 H 1 0.860 0.000 . . . . . . A 17 VAL HG12 . 30945 1 201 . 1 . 1 17 17 VAL HG13 H 1 0.860 0.000 . . . . . . A 17 VAL HG13 . 30945 1 202 . 1 . 1 17 17 VAL HG21 H 1 0.938 0.003 . . . . . . A 17 VAL HG21 . 30945 1 203 . 1 . 1 17 17 VAL HG22 H 1 0.938 0.003 . . . . . . A 17 VAL HG22 . 30945 1 204 . 1 . 1 17 17 VAL HG23 H 1 0.938 0.003 . . . . . . A 17 VAL HG23 . 30945 1 205 . 1 . 1 17 17 VAL CA C 13 58.077 0.000 . . . . . . A 17 VAL CA . 30945 1 206 . 1 . 1 17 17 VAL CB C 13 31.796 0.000 . . . . . . A 17 VAL CB . 30945 1 207 . 1 . 1 17 17 VAL CG1 C 13 21.080 0.000 . . . . . . A 17 VAL CG1 . 30945 1 208 . 1 . 1 17 17 VAL CG2 C 13 21.165 0.000 . . . . . . A 17 VAL CG2 . 30945 1 209 . 1 . 1 17 17 VAL N N 15 116.667 0.000 . . . . . . A 17 VAL N . 30945 1 210 . 1 . 1 18 18 NH2 HN1 H 1 7.208 0.000 . . . . . . A 18 NH2 HN1 . 30945 1 211 . 1 . 1 18 18 NH2 HN2 H 1 6.924 0.000 . . . . . . A 18 NH2 HN2 . 30945 1 stop_ save_