data_21082 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 21082 _Entry.Title ; HAL-2/27 ; _Entry.Type macromolecule _Entry.Version_type new _Entry.Submission_date 2018-09-19 _Entry.Accession_date 2019-12-02 _Entry.Last_release_date 2019-12-02 _Entry.Original_release_date 2019-12-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.0.9.14 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Ondrej Socha . . . . 21082 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 21082 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'antifungal peptide' . 21082 'antimicrobial peptide' . 21082 'halictus sexcinctus' . 21082 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 21082 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 72 21082 '15N chemical shifts' 12 21082 '1H chemical shifts' 117 21082 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 . . 2020-05-12 . original BMRB . 21082 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 21082 _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 ; HAL-2/27 ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _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 Jitka Kocendova . . . . 21082 1 2 Eva Vankova . . . . 21082 1 3 Andrea Volejnikova . . . . 21082 1 4 Ondrej Nesuta . . . . 21082 1 5 Miroslav Hajek . . . . 21082 1 6 Romana Hadravova . . . . 21082 1 7 Jana Humpolickova . . . . 21082 1 8 Milos Budesinsky . . . . 21082 1 9 Ondrej Socha . . . . 21082 1 10 Vaclav Cerovsky . . . . 21082 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 21082 _Assembly.ID 1 _Assembly.Name GLY-LYS-TRP-MET-LYS-LEU-LEU-LYS-LYS-ILE-LEU-LYS-NH2 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 1490.0307 _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 polypeptide 1 $HAL-2-27 A . yes native no no . . . 21082 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HAL-2-27 _Entity.Sf_category entity _Entity.Sf_framecode HAL-2-27 _Entity.Entry_ID 21082 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HAL-2/27 _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 ; GKWMKLLKKILKX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 13 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 GLY . 21082 1 2 2 LYS . 21082 1 3 3 TRP . 21082 1 4 4 MET . 21082 1 5 5 LYS . 21082 1 6 6 LEU . 21082 1 7 7 LEU . 21082 1 8 8 LYS . 21082 1 9 9 LYS . 21082 1 10 10 ILE . 21082 1 11 11 LEU . 21082 1 12 12 LYS . 21082 1 13 13 NH2 . 21082 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 21082 1 . LYS 2 2 21082 1 . TRP 3 3 21082 1 . MET 4 4 21082 1 . LYS 5 5 21082 1 . LEU 6 6 21082 1 . LEU 7 7 21082 1 . LYS 8 8 21082 1 . LYS 9 9 21082 1 . ILE 10 10 21082 1 . LEU 11 11 21082 1 . LYS 12 12 21082 1 . NH2 13 13 21082 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 21082 _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 $HAL-2-27 . . organism . . . . . . . . . . . . . . . . . . . . . . 21082 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 21082 _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 $HAL-2-27 . 'recombinant technology' . . . . . . . . . . . . . . . . 21082 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 21082 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _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 . _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 21082 NH2 N SMILES ACDLabs 10.04 21082 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 21082 NH2 [NH2] SMILES CACTVS 3.341 21082 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 21082 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 21082 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 21082 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 21082 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 21082 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 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 21082 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 21082 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 21082 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 no N 1 . 21082 NH2 2 . SING N HN2 no N 2 . 21082 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 21082 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 TFE 'natural abundance' 1 $assembly 1 $HAL-2-27 . protein 30 . . v/v . . . . 21082 1 2 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 21082 1 3 D2O [U-2H] . . . . . solvent 5 . . % . . . . 21082 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 21082 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4.4 . pH 21082 1 temperature 298 . K 21082 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 21082 _Software.ID 1 _Software.Type . _Software.Name CcpNmr_Analysis _Software.Version 2.4 _Software.DOI . _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 21082 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 21082 1 . 'peak picking' 21082 1 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 21082 _Software.ID 2 _Software.Type . _Software.Name X-PLOR_NIH _Software.Version 2.44 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 21082 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 21082 2 . 'structure solution' 21082 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 21082 _Software.ID 3 _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' . . 21082 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 21082 3 . processing 21082 3 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 21082 _Software.ID 4 _Software.Type . _Software.Name TALOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 21082 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 21082 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 21082 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 21082 _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 av600 Bruker Avance . 600 . . . 21082 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 21082 _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 COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 21082 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 21082 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 21082 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 21082 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 21082 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 21082 _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 dioxane 'methylene carbons' . . . . ppm 69.3 internal direct 0.251449530 . . . . . 21082 1 H 1 dioxane 'methylene protons' . . . . ppm 3.75 internal direct 1.0 . . . . . 21082 1 N 15 Nitromethane nitrogen . . . . ppm 0.0 external direct 0.101329118 . . . . . 21082 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 21082 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H COSY' 1 $sample_1 isotropic 21082 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 21082 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 21082 1 4 '2D 1H-15N HSQC' 1 $sample_1 isotropic 21082 1 5 '2D 1H-13C HSQC' 1 $sample_1 isotropic 21082 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 3.894 0.002 . 2 . . 120 . . 1 GLY HA2 . 21082 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.784 . . 2 . . 122 . . 1 GLY HA3 . 21082 1 3 . 1 . 1 1 1 GLY C C 13 170.993 . . 1 . . 181 . . 1 GLY C . 21082 1 4 . 1 . 1 1 1 GLY CA C 13 43.424 0.007 . 1 . . 121 . . 1 GLY CA . 21082 1 5 . 1 . 1 2 2 LYS H H 1 8.752 0.003 . 1 . . 83 . . 2 LYS H . 21082 1 6 . 1 . 1 2 2 LYS HA H 1 4.188 0.007 . 1 . . 84 . . 2 LYS HA . 21082 1 7 . 1 . 1 2 2 LYS HB2 H 1 1.754 0.005 . 2 . . 85 . . 2 LYS HB2 . 21082 1 8 . 1 . 1 2 2 LYS HB3 H 1 1.754 0.005 . 2 . . 86 . . 2 LYS HB3 . 21082 1 9 . 1 . 1 2 2 LYS HD2 H 1 1.628 . . 2 . . 92 . . 2 LYS HD2 . 21082 1 10 . 1 . 1 2 2 LYS HD3 H 1 1.628 . . 2 . . 91 . . 2 LYS HD3 . 21082 1 11 . 1 . 1 2 2 LYS HE2 H 1 2.890 0.001 . 2 . . 89 . . 2 LYS HE2 . 21082 1 12 . 1 . 1 2 2 LYS HE3 H 1 2.890 0.001 . 2 . . 90 . . 2 LYS HE3 . 21082 1 13 . 1 . 1 2 2 LYS HG2 H 1 1.297 0.002 . 2 . . 88 . . 2 LYS HG2 . 21082 1 14 . 1 . 1 2 2 LYS HG3 H 1 1.297 0.002 . 2 . . 87 . . 2 LYS HG3 . 21082 1 15 . 1 . 1 2 2 LYS C C 13 176.877 . . 1 . . 180 . . 2 LYS C . 21082 1 16 . 1 . 1 2 2 LYS CA C 13 58.382 . . 1 . . 116 . . 2 LYS CA . 21082 1 17 . 1 . 1 2 2 LYS CB C 13 32.894 . . 1 . . 161 . . 2 LYS CB . 21082 1 18 . 1 . 1 2 2 LYS CD C 13 29.436 . . 1 . . 140 . . 2 LYS CD . 21082 1 19 . 1 . 1 2 2 LYS CE C 13 42.138 . . 1 . . 139 . . 2 LYS CE . 21082 1 20 . 1 . 1 2 2 LYS CG C 13 24.755 0.003 . 1 . . 141 . . 2 LYS CG . 21082 1 21 . 1 . 1 3 3 TRP H H 1 7.955 0.002 . 1 . . 4 . . 3 TRP H . 21082 1 22 . 1 . 1 3 3 TRP HA H 1 4.610 0.001 . 1 . . 5 . . 3 TRP HA . 21082 1 23 . 1 . 1 3 3 TRP HB2 H 1 3.371 0.004 . 2 . . 7 . . 3 TRP HB2 . 21082 1 24 . 1 . 1 3 3 TRP HB3 H 1 3.371 0.004 . 2 . . 8 . . 3 TRP HB3 . 21082 1 25 . 1 . 1 3 3 TRP HD1 H 1 7.292 0.002 . 1 . . 2 . . 3 TRP HD1 . 21082 1 26 . 1 . 1 3 3 TRP HE1 H 1 9.957 0.003 . 1 . . 1 . . 3 TRP HE1 . 21082 1 27 . 1 . 1 3 3 TRP HE3 H 1 7.574 0.002 . 1 . . 96 . . 3 TRP HE3 . 21082 1 28 . 1 . 1 3 3 TRP HH2 H 1 7.241 0.002 . 1 . . 94 . . 3 TRP HH2 . 21082 1 29 . 1 . 1 3 3 TRP HZ2 H 1 7.504 0.002 . 1 . . 93 . . 3 TRP HZ2 . 21082 1 30 . 1 . 1 3 3 TRP HZ3 H 1 7.126 0.004 . 1 . . 95 . . 3 TRP HZ3 . 21082 1 31 . 1 . 1 3 3 TRP C C 13 177.053 . . 1 . . 132 . . 3 TRP C . 21082 1 32 . 1 . 1 3 3 TRP CA C 13 58.946 . . 1 . . 119 . . 3 TRP CA . 21082 1 33 . 1 . 1 3 3 TRP CB C 13 28.763 . . 1 . . 138 . . 3 TRP CB . 21082 1 34 . 1 . 1 3 3 TRP CD1 C 13 126.892 . . 1 . . 123 . . 3 TRP CD1 . 21082 1 35 . 1 . 1 3 3 TRP CD2 C 13 129.741 0.018 . 1 . . 128 . . 3 TRP CD2 . 21082 1 36 . 1 . 1 3 3 TRP CE2 C 13 139.449 0.02 . 1 . . 137 . . 3 TRP CE2 . 21082 1 37 . 1 . 1 3 3 TRP CE3 C 13 120.817 0.017 . 1 . . 126 . . 3 TRP CE3 . 21082 1 38 . 1 . 1 3 3 TRP CG C 13 111.570 0.027 . 1 . . 136 . . 3 TRP CG . 21082 1 39 . 1 . 1 3 3 TRP CH2 C 13 124.841 0.003 . 1 . . 124 . . 3 TRP CH2 . 21082 1 40 . 1 . 1 3 3 TRP CZ2 C 13 114.631 0.011 . 1 . . 127 . . 3 TRP CZ2 . 21082 1 41 . 1 . 1 3 3 TRP CZ3 C 13 122.162 0.007 . 1 . . 125 . . 3 TRP CZ3 . 21082 1 42 . 1 . 1 3 3 TRP N N 15 119.883 . . 1 . . 6 . . 3 TRP N . 21082 1 43 . 1 . 1 3 3 TRP NE1 N 15 128.372 . . 1 . . 3 . . 3 TRP NE1 . 21082 1 44 . 1 . 1 4 4 MET H H 1 7.740 0.003 . 1 . . 9 . . 4 MET H . 21082 1 45 . 1 . 1 4 4 MET HA H 1 4.155 0.009 . 1 . . 10 . . 4 MET HA . 21082 1 46 . 1 . 1 4 4 MET HB2 H 1 1.990 0.0 . 2 . . 79 . . 4 MET HB2 . 21082 1 47 . 1 . 1 4 4 MET HB3 H 1 1.990 0.0 . 2 . . 78 . . 4 MET HB3 . 21082 1 48 . 1 . 1 4 4 MET HE1 H 1 2.075 . . 1 . . 80 . . 4 MET HE1 . 21082 1 49 . 1 . 1 4 4 MET HE2 H 1 2.075 . . 1 . . 80 . . 4 MET HE2 . 21082 1 50 . 1 . 1 4 4 MET HE3 H 1 2.075 . . 1 . . 80 . . 4 MET HE3 . 21082 1 51 . 1 . 1 4 4 MET HG2 H 1 2.407 0.001 . 2 . . 76 . . 4 MET HG2 . 21082 1 52 . 1 . 1 4 4 MET HG3 H 1 2.407 0.001 . 2 . . 77 . . 4 MET HG3 . 21082 1 53 . 1 . 1 4 4 MET C C 13 177.612 . . 1 . . 133 . . 4 MET C . 21082 1 54 . 1 . 1 4 4 MET CA C 13 58.402 . . 1 . . 114 . . 4 MET CA . 21082 1 55 . 1 . 1 4 4 MET CB C 13 32.046 . . 1 . . 159 . . 4 MET CB . 21082 1 56 . 1 . 1 4 4 MET CE C 13 16.550 . . 1 . . 158 . . 4 MET CE . 21082 1 57 . 1 . 1 4 4 MET CG C 13 32.150 . . 1 . . 142 . . 4 MET CG . 21082 1 58 . 1 . 1 4 4 MET N N 15 119.416 . . 1 . . 11 . . 4 MET N . 21082 1 59 . 1 . 1 5 5 LYS H H 1 7.717 0.003 . 1 . . 12 . . 5 LYS H . 21082 1 60 . 1 . 1 5 5 LYS HA H 1 3.992 0.001 . 1 . . 13 . . 5 LYS HA . 21082 1 61 . 1 . 1 5 5 LYS HB2 H 1 1.871 0.007 . 2 . . 44 . . 5 LYS HB2 . 21082 1 62 . 1 . 1 5 5 LYS HB3 H 1 1.871 0.007 . 2 . . 43 . . 5 LYS HB3 . 21082 1 63 . 1 . 1 5 5 LYS HD2 H 1 1.715 . . 2 . . 101 . . 5 LYS HD2 . 21082 1 64 . 1 . 1 5 5 LYS HD3 H 1 1.715 . . 2 . . 100 . . 5 LYS HD3 . 21082 1 65 . 1 . 1 5 5 LYS HE2 H 1 2.995 0.004 . 2 . . 72 . . 5 LYS HE2 . 21082 1 66 . 1 . 1 5 5 LYS HE3 H 1 2.995 0.004 . 2 . . 73 . . 5 LYS HE3 . 21082 1 67 . 1 . 1 5 5 LYS HG2 H 1 1.563 . . 2 . . 102 . . 5 LYS HG2 . 21082 1 68 . 1 . 1 5 5 LYS HG3 H 1 1.434 . . 2 . . 103 . . 5 LYS HG3 . 21082 1 69 . 1 . 1 5 5 LYS C C 13 178.373 . . 1 . . 135 . . 5 LYS C . 21082 1 70 . 1 . 1 5 5 LYS CA C 13 59.522 . . 1 . . 111 . . 5 LYS CA . 21082 1 71 . 1 . 1 5 5 LYS CB C 13 32.456 . . 1 . . 162 . . 5 LYS CB . 21082 1 72 . 1 . 1 5 5 LYS CD C 13 29.511 . . 1 . . 171 . . 5 LYS CD . 21082 1 73 . 1 . 1 5 5 LYS CE C 13 42.284 . . 1 . . 146 . . 5 LYS CE . 21082 1 74 . 1 . 1 5 5 LYS CG C 13 25.595 . . 1 . . 170 . . 5 LYS CG . 21082 1 75 . 1 . 1 5 5 LYS N N 15 118.425 . . 1 . . 42 . . 5 LYS N . 21082 1 76 . 1 . 1 6 6 LEU H H 1 7.565 0.004 . 1 . . 29 . . 6 LEU H . 21082 1 77 . 1 . 1 6 6 LEU HA H 1 4.197 0.011 . 1 . . 30 . . 6 LEU HA . 21082 1 78 . 1 . 1 6 6 LEU HB2 H 1 1.870 0.004 . 2 . . 97 . . 6 LEU HB2 . 21082 1 79 . 1 . 1 6 6 LEU HB3 H 1 1.713 0.002 . 2 . . 98 . . 6 LEU HB3 . 21082 1 80 . 1 . 1 6 6 LEU HD11 H 1 0.961 0.009 . 2 . . 31 . . 6 LEU HD11 . 21082 1 81 . 1 . 1 6 6 LEU HD12 H 1 0.961 0.009 . 2 . . 31 . . 6 LEU HD12 . 21082 1 82 . 1 . 1 6 6 LEU HD13 H 1 0.961 0.009 . 2 . . 31 . . 6 LEU HD13 . 21082 1 83 . 1 . 1 6 6 LEU HD21 H 1 0.961 0.009 . 2 . . 32 . . 6 LEU HD21 . 21082 1 84 . 1 . 1 6 6 LEU HD22 H 1 0.961 0.009 . 2 . . 32 . . 6 LEU HD22 . 21082 1 85 . 1 . 1 6 6 LEU HD23 H 1 0.961 0.009 . 2 . . 32 . . 6 LEU HD23 . 21082 1 86 . 1 . 1 6 6 LEU HG H 1 1.715 0.005 . 1 . . 99 . . 6 LEU HG . 21082 1 87 . 1 . 1 6 6 LEU C C 13 178.384 . . 1 . . 182 . . 6 LEU C . 21082 1 88 . 1 . 1 6 6 LEU CA C 13 57.614 . . 1 . . 115 . . 6 LEU CA . 21082 1 89 . 1 . 1 6 6 LEU CB C 13 42.082 . . 1 . . 152 . . 6 LEU CB . 21082 1 90 . 1 . 1 6 6 LEU CD1 C 13 23.605 . . 2 . . 178 . . 6 LEU CD1 . 21082 1 91 . 1 . 1 6 6 LEU CD2 C 13 23.605 . . 2 . . 177 . . 6 LEU CD2 . 21082 1 92 . 1 . 1 6 6 LEU CG C 13 27.192 . . 1 . . 153 . . 6 LEU CG . 21082 1 93 . 1 . 1 6 6 LEU N N 15 120.323 . . 1 . . 81 . . 6 LEU N . 21082 1 94 . 1 . 1 7 7 LEU H H 1 8.061 0.001 . 1 . . 27 . . 7 LEU H . 21082 1 95 . 1 . 1 7 7 LEU HA H 1 4.052 0.005 . 1 . . 28 . . 7 LEU HA . 21082 1 96 . 1 . 1 7 7 LEU HB2 H 1 1.686 0.002 . 2 . . 35 . . 7 LEU HB2 . 21082 1 97 . 1 . 1 7 7 LEU HB3 H 1 1.686 0.002 . 2 . . 36 . . 7 LEU HB3 . 21082 1 98 . 1 . 1 7 7 LEU HD11 H 1 0.928 0.007 . 2 . . 34 . . 7 LEU HD11 . 21082 1 99 . 1 . 1 7 7 LEU HD12 H 1 0.928 0.007 . 2 . . 34 . . 7 LEU HD12 . 21082 1 100 . 1 . 1 7 7 LEU HD13 H 1 0.928 0.007 . 2 . . 34 . . 7 LEU HD13 . 21082 1 101 . 1 . 1 7 7 LEU HD21 H 1 0.928 0.006 . 2 . . 33 . . 7 LEU HD21 . 21082 1 102 . 1 . 1 7 7 LEU HD22 H 1 0.928 0.006 . 2 . . 33 . . 7 LEU HD22 . 21082 1 103 . 1 . 1 7 7 LEU HD23 H 1 0.928 0.006 . 2 . . 33 . . 7 LEU HD23 . 21082 1 104 . 1 . 1 7 7 LEU HG H 1 1.684 0.004 . 1 . . 37 . . 7 LEU HG . 21082 1 105 . 1 . 1 7 7 LEU C C 13 178.656 . . 1 . . 183 . . 7 LEU C . 21082 1 106 . 1 . 1 7 7 LEU CA C 13 58.244 . . 1 . . 110 . . 7 LEU CA . 21082 1 107 . 1 . 1 7 7 LEU CB C 13 41.734 . . 1 . . 150 . . 7 LEU CB . 21082 1 108 . 1 . 1 7 7 LEU CD1 C 13 23.688 . . 2 . . 176 . . 7 LEU CD1 . 21082 1 109 . 1 . 1 7 7 LEU CD2 C 13 23.688 . . 2 . . 175 . . 7 LEU CD2 . 21082 1 110 . 1 . 1 7 7 LEU CG C 13 27.143 . . 1 . . 151 . . 7 LEU CG . 21082 1 111 . 1 . 1 7 7 LEU N N 15 119.823 . . 1 . . 38 . . 7 LEU N . 21082 1 112 . 1 . 1 8 8 LYS H H 1 7.937 0.004 . 1 . . 25 . . 8 LYS H . 21082 1 113 . 1 . 1 8 8 LYS HA H 1 3.947 0.002 . 1 . . 26 . . 8 LYS HA . 21082 1 114 . 1 . 1 8 8 LYS HB2 H 1 1.912 0.005 . 2 . . 40 . . 8 LYS HB2 . 21082 1 115 . 1 . 1 8 8 LYS HB3 H 1 1.912 0.006 . 2 . . 41 . . 8 LYS HB3 . 21082 1 116 . 1 . 1 8 8 LYS HD2 H 1 1.726 0.003 . 2 . . 105 . . 8 LYS HD2 . 21082 1 117 . 1 . 1 8 8 LYS HD3 H 1 1.721 0.002 . 2 . . 106 . . 8 LYS HD3 . 21082 1 118 . 1 . 1 8 8 LYS HE2 H 1 2.971 0.005 . 2 . . 69 . . 8 LYS HE2 . 21082 1 119 . 1 . 1 8 8 LYS HE3 H 1 2.971 0.005 . 2 . . 68 . . 8 LYS HE3 . 21082 1 120 . 1 . 1 8 8 LYS HG2 H 1 1.632 0.001 . 2 . . 104 . . 8 LYS HG2 . 21082 1 121 . 1 . 1 8 8 LYS HG3 H 1 1.463 0.0 . 2 . . 67 . . 8 LYS HG3 . 21082 1 122 . 1 . 1 8 8 LYS C C 13 178.407 . . 1 . . 134 . . 8 LYS C . 21082 1 123 . 1 . 1 8 8 LYS CA C 13 59.828 . . 1 . . 112 . . 8 LYS CA . 21082 1 124 . 1 . 1 8 8 LYS CB C 13 32.456 . . 1 . . 163 . . 8 LYS CB . 21082 1 125 . 1 . 1 8 8 LYS CD C 13 29.505 . . 1 . . 172 . . 8 LYS CD . 21082 1 126 . 1 . 1 8 8 LYS CE C 13 42.257 . . 1 . . 145 . . 8 LYS CE . 21082 1 127 . 1 . 1 8 8 LYS CG C 13 25.522 0.034 . 1 . . 164 . . 8 LYS CG . 21082 1 128 . 1 . 1 8 8 LYS N N 15 116.706 . . 1 . . 39 . . 8 LYS N . 21082 1 129 . 1 . 1 9 9 LYS H H 1 7.604 0.004 . 1 . . 23 . . 9 LYS H . 21082 1 130 . 1 . 1 9 9 LYS HA H 1 4.106 0.005 . 1 . . 24 . . 9 LYS HA . 21082 1 131 . 1 . 1 9 9 LYS HB2 H 1 2.065 0.022 . 2 . . 45 . . 9 LYS HB2 . 21082 1 132 . 1 . 1 9 9 LYS HB3 H 1 2.096 0.008 . 2 . . 46 . . 9 LYS HB3 . 21082 1 133 . 1 . 1 9 9 LYS HD2 H 1 1.761 . . 2 . . 55 . . 9 LYS HD2 . 21082 1 134 . 1 . 1 9 9 LYS HD3 H 1 1.761 . . 2 . . 56 . . 9 LYS HD3 . 21082 1 135 . 1 . 1 9 9 LYS HE2 H 1 3.013 0.001 . 2 . . 74 . . 9 LYS HE2 . 21082 1 136 . 1 . 1 9 9 LYS HE3 H 1 3.013 0.001 . 2 . . 75 . . 9 LYS HE3 . 21082 1 137 . 1 . 1 9 9 LYS HG2 H 1 1.470 0.0 . 2 . . 53 . . 9 LYS HG2 . 21082 1 138 . 1 . 1 9 9 LYS HG3 H 1 1.604 . . 2 . . 54 . . 9 LYS HG3 . 21082 1 139 . 1 . 1 9 9 LYS C C 13 178.882 0.045 . 1 . . 130 . . 9 LYS C . 21082 1 140 . 1 . 1 9 9 LYS CA C 13 59.074 . . 1 . . 109 . . 9 LYS CA . 21082 1 141 . 1 . 1 9 9 LYS CB C 13 32.585 0.006 . 1 . . 155 . . 9 LYS CB . 21082 1 142 . 1 . 1 9 9 LYS CD C 13 29.380 . . 1 . . 168 . . 9 LYS CD . 21082 1 143 . 1 . 1 9 9 LYS CE C 13 42.287 . . 1 . . 147 . . 9 LYS CE . 21082 1 144 . 1 . 1 9 9 LYS CG C 13 25.106 . . 1 . . 167 . . 9 LYS CG . 21082 1 145 . 1 . 1 9 9 LYS N N 15 118.845 . . 1 . . 82 . . 9 LYS N . 21082 1 146 . 1 . 1 10 10 ILE H H 1 8.159 0.002 . 1 . . 14 . . 10 ILE H . 21082 1 147 . 1 . 1 10 10 ILE HA H 1 3.861 0.004 . 1 . . 15 . . 10 ILE HA . 21082 1 148 . 1 . 1 10 10 ILE HB H 1 2.018 0.004 . 1 . . 62 . . 10 ILE HB . 21082 1 149 . 1 . 1 10 10 ILE HD11 H 1 0.862 0.005 . 1 . . 65 . . 10 ILE HD11 . 21082 1 150 . 1 . 1 10 10 ILE HD12 H 1 0.862 0.005 . 1 . . 65 . . 10 ILE HD12 . 21082 1 151 . 1 . 1 10 10 ILE HD13 H 1 0.862 0.005 . 1 . . 65 . . 10 ILE HD13 . 21082 1 152 . 1 . 1 10 10 ILE HG12 H 1 1.205 0.003 . 2 . . 64 . . 10 ILE HG12 . 21082 1 153 . 1 . 1 10 10 ILE HG13 H 1 1.739 0.006 . 2 . . 66 . . 10 ILE HG13 . 21082 1 154 . 1 . 1 10 10 ILE HG21 H 1 0.942 0.003 . 1 . . 63 . . 10 ILE HG21 . 21082 1 155 . 1 . 1 10 10 ILE HG22 H 1 0.942 0.003 . 1 . . 63 . . 10 ILE HG22 . 21082 1 156 . 1 . 1 10 10 ILE HG23 H 1 0.942 0.003 . 1 . . 63 . . 10 ILE HG23 . 21082 1 157 . 1 . 1 10 10 ILE C C 13 178.514 . . 1 . . 129 . . 10 ILE C . 21082 1 158 . 1 . 1 10 10 ILE CA C 13 64.575 . . 1 . . 113 . . 10 ILE CA . 21082 1 159 . 1 . 1 10 10 ILE CB C 13 38.820 . . 1 . . 154 . . 10 ILE CB . 21082 1 160 . 1 . 1 10 10 ILE CD1 C 13 12.711 . . 1 . . 143 . . 10 ILE CD1 . 21082 1 161 . 1 . 1 10 10 ILE CG1 C 13 28.474 . . 1 . . 157 . . 10 ILE CG1 . 21082 1 162 . 1 . 1 10 10 ILE CG2 C 13 16.698 . . 1 . . 156 . . 10 ILE CG2 . 21082 1 163 . 1 . 1 10 10 ILE N N 15 120.101 . . 1 . . 16 . . 10 ILE N . 21082 1 164 . 1 . 1 11 11 LEU H H 1 8.383 0.002 . 1 . . 20 . . 11 LEU H . 21082 1 165 . 1 . 1 11 11 LEU HA H 1 4.256 0.009 . 1 . . 21 . . 11 LEU HA . 21082 1 166 . 1 . 1 11 11 LEU HB2 H 1 1.859 0.005 . 2 . . 61 . . 11 LEU HB2 . 21082 1 167 . 1 . 1 11 11 LEU HB3 H 1 1.532 0.001 . 2 . . 59 . . 11 LEU HB3 . 21082 1 168 . 1 . 1 11 11 LEU HD11 H 1 0.896 0.007 . 2 . . 60 . . 11 LEU HD11 . 21082 1 169 . 1 . 1 11 11 LEU HD12 H 1 0.896 0.007 . 2 . . 60 . . 11 LEU HD12 . 21082 1 170 . 1 . 1 11 11 LEU HD13 H 1 0.896 0.007 . 2 . . 60 . . 11 LEU HD13 . 21082 1 171 . 1 . 1 11 11 LEU HD21 H 1 0.897 0.006 . 2 . . 57 . . 11 LEU HD21 . 21082 1 172 . 1 . 1 11 11 LEU HD22 H 1 0.897 0.006 . 2 . . 57 . . 11 LEU HD22 . 21082 1 173 . 1 . 1 11 11 LEU HD23 H 1 0.897 0.006 . 2 . . 57 . . 11 LEU HD23 . 21082 1 174 . 1 . 1 11 11 LEU HG H 1 1.852 0.004 . 1 . . 58 . . 11 LEU HG . 21082 1 175 . 1 . 1 11 11 LEU C C 13 178.459 0.003 . 1 . . 131 . . 11 LEU C . 21082 1 176 . 1 . 1 11 11 LEU CA C 13 56.711 . . 1 . . 117 . . 11 LEU CA . 21082 1 177 . 1 . 1 11 11 LEU CB C 13 42.133 0.043 . 1 . . 148 . . 11 LEU CB . 21082 1 178 . 1 . 1 11 11 LEU CD1 C 13 25.001 . . 2 . . 174 . . 11 LEU CD1 . 21082 1 179 . 1 . 1 11 11 LEU CD2 C 13 21.978 . . 2 . . 173 . . 11 LEU CD2 . 21082 1 180 . 1 . 1 11 11 LEU CG C 13 26.982 . . 1 . . 149 . . 11 LEU CG . 21082 1 181 . 1 . 1 11 11 LEU N N 15 119.935 . . 1 . . 22 . . 11 LEU N . 21082 1 182 . 1 . 1 12 12 LYS H H 1 7.794 0.002 . 1 . . 17 . . 12 LYS H . 21082 1 183 . 1 . 1 12 12 LYS HA H 1 4.270 0.003 . 1 . . 18 . . 12 LYS HA . 21082 1 184 . 1 . 1 12 12 LYS HB2 H 1 1.973 0.002 . 2 . . 47 . . 12 LYS HB2 . 21082 1 185 . 1 . 1 12 12 LYS HB3 H 1 1.973 0.002 . 2 . . 48 . . 12 LYS HB3 . 21082 1 186 . 1 . 1 12 12 LYS HD2 H 1 1.749 . . 2 . . 52 . . 12 LYS HD2 . 21082 1 187 . 1 . 1 12 12 LYS HD3 H 1 1.749 . . 2 . . 51 . . 12 LYS HD3 . 21082 1 188 . 1 . 1 12 12 LYS HE2 H 1 3.046 0.006 . 2 . . 70 . . 12 LYS HE2 . 21082 1 189 . 1 . 1 12 12 LYS HE3 H 1 3.046 0.006 . 2 . . 71 . . 12 LYS HE3 . 21082 1 190 . 1 . 1 12 12 LYS HG2 H 1 1.559 . . 2 . . 49 . . 12 LYS HG2 . 21082 1 191 . 1 . 1 12 12 LYS HG3 H 1 1.559 . . 2 . . 50 . . 12 LYS HG3 . 21082 1 192 . 1 . 1 12 12 LYS C C 13 179.874 0.008 . 1 . . 179 . . 12 LYS C . 21082 1 193 . 1 . 1 12 12 LYS CA C 13 56.568 . . 1 . . 118 . . 12 LYS CA . 21082 1 194 . 1 . 1 12 12 LYS CB C 13 32.540 . . 1 . . 160 . . 12 LYS CB . 21082 1 195 . 1 . 1 12 12 LYS CD C 13 29.000 . . 1 . . 165 . . 12 LYS CD . 21082 1 196 . 1 . 1 12 12 LYS CE C 13 42.284 . . 1 . . 144 . . 12 LYS CE . 21082 1 197 . 1 . 1 12 12 LYS CG C 13 24.909 . . 1 . . 166 . . 12 LYS CG . 21082 1 198 . 1 . 1 12 12 LYS N N 15 119.080 . . 1 . . 19 . . 12 LYS N . 21082 1 199 . 1 . 1 13 13 NH2 NH1 H 1 7.274 0.001 . 2 . . 107 . . 13 NH2 NT . 21082 1 200 . 1 . 1 13 13 NH2 NH2 H 1 6.984 0.004 . 2 . . 108 . . 13 NH2 H1 . 21082 1 201 . 1 . 1 13 13 NH2 N N 15 106.328 0.002 . 1 . . 184 . . 13 NH2 H2 . 21082 1 stop_ save_