data_19396 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19396 _Entry.Title ; Lasiocepsin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-07-30 _Entry.Accession_date 2013-07-30 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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.Entry_ID 1 Lenka Monincova . . . 19396 2 Milos Budesinsky . . . 19396 3 Sabina Cujova . . . 19396 4 Vaclav Cerovsky . . . 19396 5 Vaclav Veverka . . . 19396 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' . 19396 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'antimicrobial peptide' . 19396 'Lasioglossum laticeps' . 19396 venom . 19396 'wild bee' . 19396 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19396 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 90 19396 '15N chemical shifts' 25 19396 '1H chemical shifts' 212 19396 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 . . 2014-02-03 2013-07-30 update BMRB 'update entry citation' 19396 1 . . 2014-01-13 2013-07-30 original author 'original release' 19396 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19396 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24339323 _Citation.Full_citation . _Citation.Title 'Structural basis for antimicrobial activity of lasiocepsin.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chembiochem _Citation.Journal_name_full 'Chembiochem : a European journal of chemical biology' _Citation.Journal_volume 15 _Citation.Journal_issue 2 _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 301 _Citation.Page_last 308 _Citation.Year 2014 _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.Entry_ID _Citation_author.Citation_ID 1 Lenka Monincova . . . 19396 1 2 Milos Budinsky . . . 19396 1 3 Sabina Cujova . . . 19396 1 4 Vaclav Ceovsky . . . 19396 1 5 Vaclav Veverka . . . 19396 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19396 _Assembly.ID 1 _Assembly.Name Lasiocepsin _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 Lasiocepsin 1 $lasiocepsin A . yes native no no . . . 19396 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 lasiocepsin 1 CYS 8 8 SG . 1 lasiocepsin 1 CYS 25 25 SG . lasiocepsin 8 CYS SG . lasiocepsin 25 CYS SG 19396 1 2 disulfide single . 1 lasiocepsin 1 CYS 17 17 SG . 1 lasiocepsin 1 CYS 27 27 SG . lasiocepsin 17 CYS SG . lasiocepsin 27 CYS SG 19396 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_lasiocepsin _Entity.Sf_category entity _Entity.Sf_framecode lasiocepsin _Entity.Entry_ID 19396 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name lasiocepsin _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 ; GLPRKILCAIAKKKGKCKGP LKLVCKC ; _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 27 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2906.848 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2MBD . Lasiocepsin . . . . . 100.00 27 100.00 100.00 7.99e-07 . . . . 19396 1 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 . GLY . 19396 1 2 . LEU . 19396 1 3 . PRO . 19396 1 4 . ARG . 19396 1 5 . LYS . 19396 1 6 . ILE . 19396 1 7 . LEU . 19396 1 8 . CYS . 19396 1 9 . ALA . 19396 1 10 . ILE . 19396 1 11 . ALA . 19396 1 12 . LYS . 19396 1 13 . LYS . 19396 1 14 . LYS . 19396 1 15 . GLY . 19396 1 16 . LYS . 19396 1 17 . CYS . 19396 1 18 . LYS . 19396 1 19 . GLY . 19396 1 20 . PRO . 19396 1 21 . LEU . 19396 1 22 . LYS . 19396 1 23 . LEU . 19396 1 24 . VAL . 19396 1 25 . CYS . 19396 1 26 . LYS . 19396 1 27 . CYS . 19396 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 19396 1 . LEU 2 2 19396 1 . PRO 3 3 19396 1 . ARG 4 4 19396 1 . LYS 5 5 19396 1 . ILE 6 6 19396 1 . LEU 7 7 19396 1 . CYS 8 8 19396 1 . ALA 9 9 19396 1 . ILE 10 10 19396 1 . ALA 11 11 19396 1 . LYS 12 12 19396 1 . LYS 13 13 19396 1 . LYS 14 14 19396 1 . GLY 15 15 19396 1 . LYS 16 16 19396 1 . CYS 17 17 19396 1 . LYS 18 18 19396 1 . GLY 19 19 19396 1 . PRO 20 20 19396 1 . LEU 21 21 19396 1 . LYS 22 22 19396 1 . LEU 23 23 19396 1 . VAL 24 24 19396 1 . CYS 25 25 19396 1 . LYS 26 26 19396 1 . CYS 27 27 19396 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 19396 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $lasiocepsin . 88510 organism . 'Lasioglossum laticeps' bees . . Eukaryota Metazoa Lasioglossum laticeps . . . . . . . . . . . . . . . . . . . . . 19396 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 19396 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $lasiocepsin . 'chemical synthesis' na . . . . . . . . . . . . . . . . . . na . . na . . . . . . 19396 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19396 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19396 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19396 1 3 lasiocepsin 'natural abundance' . . 1 $lasiocepsin . . 4 . . mM . . . . 19396 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 19396 _Sample_condition_list.ID 1 _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 . M 19396 1 pH 7 . pH 19396 1 pressure 1 . atm 19396 1 temperature 298 . K 19396 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19396 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19396 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19396 1 processing 19396 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19396 _Software.ID 2 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19396 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19396 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19396 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19396 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19396 3 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 19396 _Software.ID 4 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 19396 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19396 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19396 _NMR_spectrometer.ID 1 _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 19396 _NMR_spectrometer_list.ID 1 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 spectrometer_1 Bruker Avance . 600 . . . 19396 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 19396 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19396 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19396 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19396 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19396 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 19396 _Chem_shift_reference.ID 1 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.251449530 . . . . . . . . . 19396 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.000000000 . . . . . . . . . 19396 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.101329118 . . . . . . . . . 19396 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19396 _Assigned_chem_shift_list.ID 1 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.05 _Assigned_chem_shift_list.Chem_shift_15N_err 0.05 _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' . . . 19396 1 2 '2D 1H-1H TOCSY' . . . 19396 1 3 '2D 1H-15N HSQC' . . . 19396 1 4 '2D 1H-13C HSQC' . . . 19396 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.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 3.859 0.001 . 2 . . . A 1 GLY HA2 . 19396 1 2 . 1 1 1 1 GLY HA3 H 1 3.859 0.001 . 2 . . . A 1 GLY HA3 . 19396 1 3 . 1 1 1 1 GLY C C 13 169.826 0.031 . 1 . . . A 1 GLY C . 19396 1 4 . 1 1 1 1 GLY CA C 13 43.162 0.050 . 1 . . . A 1 GLY CA . 19396 1 5 . 1 1 2 2 LEU H H 1 8.622 0.006 . 1 . . . A 2 LEU H . 19396 1 6 . 1 1 2 2 LEU HA H 1 4.646 0.010 . 1 . . . A 2 LEU HA . 19396 1 7 . 1 1 2 2 LEU HB2 H 1 1.592 0.010 . 1 . . . A 2 LEU HB2 . 19396 1 8 . 1 1 2 2 LEU HB3 H 1 1.414 0.010 . 1 . . . A 2 LEU HB3 . 19396 1 9 . 1 1 2 2 LEU HG H 1 1.720 0.010 . 1 . . . A 2 LEU HG . 19396 1 10 . 1 1 2 2 LEU HD11 H 1 0.936 0.010 . 2 . . . A 2 LEU HD11 . 19396 1 11 . 1 1 2 2 LEU HD12 H 1 0.936 0.010 . 2 . . . A 2 LEU HD12 . 19396 1 12 . 1 1 2 2 LEU HD13 H 1 0.936 0.010 . 2 . . . A 2 LEU HD13 . 19396 1 13 . 1 1 2 2 LEU HD21 H 1 0.925 0.010 . 2 . . . A 2 LEU HD21 . 19396 1 14 . 1 1 2 2 LEU HD22 H 1 0.925 0.010 . 2 . . . A 2 LEU HD22 . 19396 1 15 . 1 1 2 2 LEU HD23 H 1 0.925 0.010 . 2 . . . A 2 LEU HD23 . 19396 1 16 . 1 1 2 2 LEU CA C 13 53.404 0.050 . 1 . . . A 2 LEU CA . 19396 1 17 . 1 1 2 2 LEU CB C 13 42.567 0.050 . 1 . . . A 2 LEU CB . 19396 1 18 . 1 1 2 2 LEU CG C 13 27.075 0.050 . 1 . . . A 2 LEU CG . 19396 1 19 . 1 1 2 2 LEU CD1 C 13 23.433 0.050 . 1 . . . A 2 LEU CD1 . 19396 1 20 . 1 1 2 2 LEU CD2 C 13 25.369 0.050 . 1 . . . A 2 LEU CD2 . 19396 1 21 . 1 1 2 2 LEU N N 15 122.568 0.050 . 1 . . . A 2 LEU N . 19396 1 22 . 1 1 3 3 PRO HA H 1 4.500 0.003 . 1 . . . A 3 PRO HA . 19396 1 23 . 1 1 3 3 PRO HB2 H 1 1.910 0.002 . 1 . . . A 3 PRO HB2 . 19396 1 24 . 1 1 3 3 PRO HB3 H 1 2.466 0.003 . 1 . . . A 3 PRO HB3 . 19396 1 25 . 1 1 3 3 PRO HG2 H 1 2.117 0.002 . 2 . . . A 3 PRO HG2 . 19396 1 26 . 1 1 3 3 PRO HG3 H 1 2.117 0.002 . 2 . . . A 3 PRO HG3 . 19396 1 27 . 1 1 3 3 PRO HD2 H 1 3.555 0.010 . 1 . . . A 3 PRO HD2 . 19396 1 28 . 1 1 3 3 PRO HD3 H 1 4.012 0.010 . 1 . . . A 3 PRO HD3 . 19396 1 29 . 1 1 3 3 PRO C C 13 177.335 0.050 . 1 . . . A 3 PRO C . 19396 1 30 . 1 1 3 3 PRO CA C 13 62.864 0.050 . 1 . . . A 3 PRO CA . 19396 1 31 . 1 1 3 3 PRO CB C 13 32.406 0.053 . 1 . . . A 3 PRO CB . 19396 1 32 . 1 1 3 3 PRO CG C 13 27.845 0.049 . 1 . . . A 3 PRO CG . 19396 1 33 . 1 1 3 3 PRO CD C 13 50.798 0.005 . 1 . . . A 3 PRO CD . 19396 1 34 . 1 1 4 4 ARG H H 1 8.721 0.002 . 1 . . . A 4 ARG H . 19396 1 35 . 1 1 4 4 ARG HA H 1 3.994 0.001 . 1 . . . A 4 ARG HA . 19396 1 36 . 1 1 4 4 ARG HB2 H 1 1.933 0.004 . 1 . . . A 4 ARG HB2 . 19396 1 37 . 1 1 4 4 ARG HB3 H 1 1.826 0.003 . 1 . . . A 4 ARG HB3 . 19396 1 38 . 1 1 4 4 ARG HG2 H 1 1.692 0.010 . 2 . . . A 4 ARG HG2 . 19396 1 39 . 1 1 4 4 ARG HG3 H 1 1.692 0.010 . 2 . . . A 4 ARG HG3 . 19396 1 40 . 1 1 4 4 ARG HD2 H 1 3.207 0.001 . 2 . . . A 4 ARG HD2 . 19396 1 41 . 1 1 4 4 ARG HD3 H 1 3.207 0.001 . 2 . . . A 4 ARG HD3 . 19396 1 42 . 1 1 4 4 ARG HE H 1 7.268 0.004 . 1 . . . A 4 ARG HE . 19396 1 43 . 1 1 4 4 ARG CA C 13 59.115 0.050 . 1 . . . A 4 ARG CA . 19396 1 44 . 1 1 4 4 ARG CB C 13 30.298 0.004 . 1 . . . A 4 ARG CB . 19396 1 45 . 1 1 4 4 ARG CD C 13 43.379 0.050 . 1 . . . A 4 ARG CD . 19396 1 46 . 1 1 4 4 ARG N N 15 124.305 0.050 . 1 . . . A 4 ARG N . 19396 1 47 . 1 1 4 4 ARG NE N 15 78.160 0.050 . 1 . . . A 4 ARG NE . 19396 1 48 . 1 1 5 5 LYS H H 1 8.686 0.003 . 1 . . . A 5 LYS H . 19396 1 49 . 1 1 5 5 LYS HA H 1 4.048 0.003 . 1 . . . A 5 LYS HA . 19396 1 50 . 1 1 5 5 LYS HB2 H 1 1.865 0.010 . 1 . . . A 5 LYS HB2 . 19396 1 51 . 1 1 5 5 LYS HB3 H 1 1.762 0.003 . 1 . . . A 5 LYS HB3 . 19396 1 52 . 1 1 5 5 LYS HG2 H 1 1.481 0.010 . 2 . . . A 5 LYS HG2 . 19396 1 53 . 1 1 5 5 LYS HG3 H 1 1.481 0.010 . 2 . . . A 5 LYS HG3 . 19396 1 54 . 1 1 5 5 LYS HD2 H 1 1.692 0.010 . 2 . . . A 5 LYS HD2 . 19396 1 55 . 1 1 5 5 LYS HD3 H 1 1.692 0.010 . 2 . . . A 5 LYS HD3 . 19396 1 56 . 1 1 5 5 LYS HE2 H 1 2.984 0.010 . 2 . . . A 5 LYS HE2 . 19396 1 57 . 1 1 5 5 LYS HE3 H 1 2.984 0.010 . 2 . . . A 5 LYS HE3 . 19396 1 58 . 1 1 5 5 LYS C C 13 178.657 0.050 . 1 . . . A 5 LYS C . 19396 1 59 . 1 1 5 5 LYS CA C 13 59.163 0.050 . 1 . . . A 5 LYS CA . 19396 1 60 . 1 1 5 5 LYS CB C 13 32.635 0.020 . 1 . . . A 5 LYS CB . 19396 1 61 . 1 1 5 5 LYS N N 15 117.116 0.050 . 1 . . . A 5 LYS N . 19396 1 62 . 1 1 6 6 ILE H H 1 7.364 0.005 . 1 . . . A 6 ILE H . 19396 1 63 . 1 1 6 6 ILE HA H 1 4.007 0.001 . 1 . . . A 6 ILE HA . 19396 1 64 . 1 1 6 6 ILE HB H 1 1.940 0.010 . 1 . . . A 6 ILE HB . 19396 1 65 . 1 1 6 6 ILE HG12 H 1 1.577 0.010 . 1 . . . A 6 ILE HG12 . 19396 1 66 . 1 1 6 6 ILE HG13 H 1 1.291 0.010 . 1 . . . A 6 ILE HG13 . 19396 1 67 . 1 1 6 6 ILE HG21 H 1 0.991 0.010 . 1 . . . A 6 ILE HG21 . 19396 1 68 . 1 1 6 6 ILE HG22 H 1 0.991 0.010 . 1 . . . A 6 ILE HG22 . 19396 1 69 . 1 1 6 6 ILE HG23 H 1 0.991 0.010 . 1 . . . A 6 ILE HG23 . 19396 1 70 . 1 1 6 6 ILE HD11 H 1 0.861 0.001 . 1 . . . A 6 ILE HD11 . 19396 1 71 . 1 1 6 6 ILE HD12 H 1 0.861 0.001 . 1 . . . A 6 ILE HD12 . 19396 1 72 . 1 1 6 6 ILE HD13 H 1 0.861 0.001 . 1 . . . A 6 ILE HD13 . 19396 1 73 . 1 1 6 6 ILE C C 13 180.162 0.050 . 1 . . . A 6 ILE C . 19396 1 74 . 1 1 6 6 ILE CA C 13 62.758 0.026 . 1 . . . A 6 ILE CA . 19396 1 75 . 1 1 6 6 ILE CB C 13 37.885 0.018 . 1 . . . A 6 ILE CB . 19396 1 76 . 1 1 6 6 ILE CG1 C 13 28.113 0.002 . 1 . . . A 6 ILE CG1 . 19396 1 77 . 1 1 6 6 ILE CG2 C 13 17.706 0.050 . 1 . . . A 6 ILE CG2 . 19396 1 78 . 1 1 6 6 ILE CD1 C 13 11.635 0.050 . 1 . . . A 6 ILE CD1 . 19396 1 79 . 1 1 6 6 ILE N N 15 119.465 0.050 . 1 . . . A 6 ILE N . 19396 1 80 . 1 1 7 7 LEU H H 1 8.080 0.003 . 1 . . . A 7 LEU H . 19396 1 81 . 1 1 7 7 LEU HA H 1 4.038 0.002 . 1 . . . A 7 LEU HA . 19396 1 82 . 1 1 7 7 LEU HB2 H 1 1.688 0.010 . 2 . . . A 7 LEU HB2 . 19396 1 83 . 1 1 7 7 LEU HB3 H 1 1.688 0.010 . 2 . . . A 7 LEU HB3 . 19396 1 84 . 1 1 7 7 LEU HG H 1 1.585 0.010 . 1 . . . A 7 LEU HG . 19396 1 85 . 1 1 7 7 LEU HD11 H 1 0.914 0.010 . 2 . . . A 7 LEU HD11 . 19396 1 86 . 1 1 7 7 LEU HD12 H 1 0.914 0.010 . 2 . . . A 7 LEU HD12 . 19396 1 87 . 1 1 7 7 LEU HD13 H 1 0.914 0.010 . 2 . . . A 7 LEU HD13 . 19396 1 88 . 1 1 7 7 LEU HD21 H 1 0.882 0.010 . 2 . . . A 7 LEU HD21 . 19396 1 89 . 1 1 7 7 LEU HD22 H 1 0.882 0.010 . 2 . . . A 7 LEU HD22 . 19396 1 90 . 1 1 7 7 LEU HD23 H 1 0.882 0.010 . 2 . . . A 7 LEU HD23 . 19396 1 91 . 1 1 7 7 LEU C C 13 179.647 0.050 . 1 . . . A 7 LEU C . 19396 1 92 . 1 1 7 7 LEU CA C 13 58.045 0.050 . 1 . . . A 7 LEU CA . 19396 1 93 . 1 1 7 7 LEU CB C 13 42.252 0.050 . 1 . . . A 7 LEU CB . 19396 1 94 . 1 1 7 7 LEU CG C 13 26.855 0.050 . 1 . . . A 7 LEU CG . 19396 1 95 . 1 1 7 7 LEU CD1 C 13 24.948 0.050 . 1 . . . A 7 LEU CD1 . 19396 1 96 . 1 1 7 7 LEU CD2 C 13 23.283 0.050 . 1 . . . A 7 LEU CD2 . 19396 1 97 . 1 1 7 7 LEU N N 15 121.958 0.050 . 1 . . . A 7 LEU N . 19396 1 98 . 1 1 8 8 CYS H H 1 8.730 0.002 . 1 . . . A 8 CYS H . 19396 1 99 . 1 1 8 8 CYS HA H 1 4.548 0.010 . 1 . . . A 8 CYS HA . 19396 1 100 . 1 1 8 8 CYS HB2 H 1 3.051 0.010 . 1 . . . A 8 CYS HB2 . 19396 1 101 . 1 1 8 8 CYS HB3 H 1 2.865 0.001 . 1 . . . A 8 CYS HB3 . 19396 1 102 . 1 1 8 8 CYS CB C 13 36.142 0.050 . 1 . . . A 8 CYS CB . 19396 1 103 . 1 1 8 8 CYS N N 15 115.638 0.050 . 1 . . . A 8 CYS N . 19396 1 104 . 1 1 9 9 ALA H H 1 7.736 0.002 . 1 . . . A 9 ALA H . 19396 1 105 . 1 1 9 9 ALA HA H 1 4.184 0.009 . 1 . . . A 9 ALA HA . 19396 1 106 . 1 1 9 9 ALA HB1 H 1 1.567 0.010 . 1 . . . A 9 ALA HB1 . 19396 1 107 . 1 1 9 9 ALA HB2 H 1 1.567 0.010 . 1 . . . A 9 ALA HB2 . 19396 1 108 . 1 1 9 9 ALA HB3 H 1 1.567 0.010 . 1 . . . A 9 ALA HB3 . 19396 1 109 . 1 1 9 9 ALA C C 13 180.836 0.016 . 1 . . . A 9 ALA C . 19396 1 110 . 1 1 9 9 ALA CA C 13 55.477 0.014 . 1 . . . A 9 ALA CA . 19396 1 111 . 1 1 9 9 ALA CB C 13 18.171 0.003 . 1 . . . A 9 ALA CB . 19396 1 112 . 1 1 9 9 ALA N N 15 124.009 0.050 . 1 . . . A 9 ALA N . 19396 1 113 . 1 1 10 10 ILE H H 1 8.101 0.003 . 1 . . . A 10 ILE H . 19396 1 114 . 1 1 10 10 ILE HA H 1 3.739 0.010 . 1 . . . A 10 ILE HA . 19396 1 115 . 1 1 10 10 ILE HB H 1 1.919 0.001 . 1 . . . A 10 ILE HB . 19396 1 116 . 1 1 10 10 ILE HG12 H 1 1.753 0.010 . 1 . . . A 10 ILE HG12 . 19396 1 117 . 1 1 10 10 ILE HG13 H 1 1.138 0.010 . 1 . . . A 10 ILE HG13 . 19396 1 118 . 1 1 10 10 ILE HG21 H 1 0.899 0.001 . 1 . . . A 10 ILE HG21 . 19396 1 119 . 1 1 10 10 ILE HG22 H 1 0.899 0.001 . 1 . . . A 10 ILE HG22 . 19396 1 120 . 1 1 10 10 ILE HG23 H 1 0.899 0.001 . 1 . . . A 10 ILE HG23 . 19396 1 121 . 1 1 10 10 ILE HD11 H 1 0.845 0.001 . 1 . . . A 10 ILE HD11 . 19396 1 122 . 1 1 10 10 ILE HD12 H 1 0.845 0.001 . 1 . . . A 10 ILE HD12 . 19396 1 123 . 1 1 10 10 ILE HD13 H 1 0.845 0.001 . 1 . . . A 10 ILE HD13 . 19396 1 124 . 1 1 10 10 ILE C C 13 177.596 0.050 . 1 . . . A 10 ILE C . 19396 1 125 . 1 1 10 10 ILE CA C 13 64.534 0.004 . 1 . . . A 10 ILE CA . 19396 1 126 . 1 1 10 10 ILE CB C 13 38.223 0.032 . 1 . . . A 10 ILE CB . 19396 1 127 . 1 1 10 10 ILE CG1 C 13 28.768 0.034 . 1 . . . A 10 ILE CG1 . 19396 1 128 . 1 1 10 10 ILE CG2 C 13 17.332 0.050 . 1 . . . A 10 ILE CG2 . 19396 1 129 . 1 1 10 10 ILE CD1 C 13 13.537 0.050 . 1 . . . A 10 ILE CD1 . 19396 1 130 . 1 1 10 10 ILE N N 15 119.305 0.050 . 1 . . . A 10 ILE N . 19396 1 131 . 1 1 11 11 ALA H H 1 7.999 0.004 . 1 . . . A 11 ALA H . 19396 1 132 . 1 1 11 11 ALA HA H 1 3.942 0.001 . 1 . . . A 11 ALA HA . 19396 1 133 . 1 1 11 11 ALA HB1 H 1 1.382 0.010 . 1 . . . A 11 ALA HB1 . 19396 1 134 . 1 1 11 11 ALA HB2 H 1 1.382 0.010 . 1 . . . A 11 ALA HB2 . 19396 1 135 . 1 1 11 11 ALA HB3 H 1 1.382 0.010 . 1 . . . A 11 ALA HB3 . 19396 1 136 . 1 1 11 11 ALA C C 13 179.663 0.011 . 1 . . . A 11 ALA C . 19396 1 137 . 1 1 11 11 ALA CA C 13 55.290 0.019 . 1 . . . A 11 ALA CA . 19396 1 138 . 1 1 11 11 ALA CB C 13 18.434 0.018 . 1 . . . A 11 ALA CB . 19396 1 139 . 1 1 11 11 ALA N N 15 121.508 0.050 . 1 . . . A 11 ALA N . 19396 1 140 . 1 1 12 12 LYS H H 1 8.058 0.002 . 1 . . . A 12 LYS H . 19396 1 141 . 1 1 12 12 LYS HA H 1 4.059 0.001 . 1 . . . A 12 LYS HA . 19396 1 142 . 1 1 12 12 LYS HB2 H 1 1.976 0.005 . 1 . . . A 12 LYS HB2 . 19396 1 143 . 1 1 12 12 LYS HB3 H 1 1.862 0.010 . 1 . . . A 12 LYS HB3 . 19396 1 144 . 1 1 12 12 LYS HG2 H 1 1.499 0.010 . 2 . . . A 12 LYS HG2 . 19396 1 145 . 1 1 12 12 LYS HG3 H 1 1.499 0.010 . 2 . . . A 12 LYS HG3 . 19396 1 146 . 1 1 12 12 LYS HD2 H 1 1.634 0.010 . 2 . . . A 12 LYS HD2 . 19396 1 147 . 1 1 12 12 LYS HD3 H 1 1.634 0.010 . 2 . . . A 12 LYS HD3 . 19396 1 148 . 1 1 12 12 LYS HE2 H 1 2.986 0.010 . 2 . . . A 12 LYS HE2 . 19396 1 149 . 1 1 12 12 LYS HE3 H 1 2.986 0.010 . 2 . . . A 12 LYS HE3 . 19396 1 150 . 1 1 12 12 LYS CA C 13 59.187 0.050 . 1 . . . A 12 LYS CA . 19396 1 151 . 1 1 12 12 LYS CB C 13 32.600 0.050 . 1 . . . A 12 LYS CB . 19396 1 152 . 1 1 12 12 LYS N N 15 115.687 0.050 . 1 . . . A 12 LYS N . 19396 1 153 . 1 1 13 13 LYS H H 1 7.826 0.006 . 1 . . . A 13 LYS H . 19396 1 154 . 1 1 13 13 LYS HA H 1 4.143 0.003 . 1 . . . A 13 LYS HA . 19396 1 155 . 1 1 13 13 LYS HB2 H 1 1.981 0.010 . 2 . . . A 13 LYS HB2 . 19396 1 156 . 1 1 13 13 LYS HB3 H 1 1.981 0.010 . 2 . . . A 13 LYS HB3 . 19396 1 157 . 1 1 13 13 LYS HG2 H 1 1.569 0.010 . 1 . . . A 13 LYS HG2 . 19396 1 158 . 1 1 13 13 LYS HG3 H 1 1.514 0.010 . 1 . . . A 13 LYS HG3 . 19396 1 159 . 1 1 13 13 LYS HD2 H 1 1.702 0.010 . 2 . . . A 13 LYS HD2 . 19396 1 160 . 1 1 13 13 LYS HD3 H 1 1.702 0.010 . 2 . . . A 13 LYS HD3 . 19396 1 161 . 1 1 13 13 LYS HE2 H 1 2.989 0.010 . 2 . . . A 13 LYS HE2 . 19396 1 162 . 1 1 13 13 LYS HE3 H 1 2.989 0.010 . 2 . . . A 13 LYS HE3 . 19396 1 163 . 1 1 13 13 LYS C C 13 178.141 0.050 . 1 . . . A 13 LYS C . 19396 1 164 . 1 1 13 13 LYS CA C 13 58.685 0.088 . 1 . . . A 13 LYS CA . 19396 1 165 . 1 1 13 13 LYS CB C 13 32.600 0.050 . 1 . . . A 13 LYS CB . 19396 1 166 . 1 1 13 13 LYS N N 15 120.587 0.050 . 1 . . . A 13 LYS N . 19396 1 167 . 1 1 14 14 LYS H H 1 8.025 0.002 . 1 . . . A 14 LYS H . 19396 1 168 . 1 1 14 14 LYS HA H 1 4.288 0.003 . 1 . . . A 14 LYS HA . 19396 1 169 . 1 1 14 14 LYS HB2 H 1 1.955 0.010 . 1 . . . A 14 LYS HB2 . 19396 1 170 . 1 1 14 14 LYS HB3 H 1 1.762 0.010 . 1 . . . A 14 LYS HB3 . 19396 1 171 . 1 1 14 14 LYS HG2 H 1 1.464 0.010 . 2 . . . A 14 LYS HG2 . 19396 1 172 . 1 1 14 14 LYS HG3 H 1 1.464 0.010 . 2 . . . A 14 LYS HG3 . 19396 1 173 . 1 1 14 14 LYS HD2 H 1 1.617 0.010 . 1 . . . A 14 LYS HD2 . 19396 1 174 . 1 1 14 14 LYS HD3 H 1 1.591 0.010 . 1 . . . A 14 LYS HD3 . 19396 1 175 . 1 1 14 14 LYS HE2 H 1 2.940 0.010 . 2 . . . A 14 LYS HE2 . 19396 1 176 . 1 1 14 14 LYS HE3 H 1 2.940 0.010 . 2 . . . A 14 LYS HE3 . 19396 1 177 . 1 1 14 14 LYS CA C 13 56.651 0.018 . 1 . . . A 14 LYS CA . 19396 1 178 . 1 1 14 14 LYS CB C 13 32.979 0.005 . 1 . . . A 14 LYS CB . 19396 1 179 . 1 1 14 14 LYS N N 15 116.430 0.050 . 1 . . . A 14 LYS N . 19396 1 180 . 1 1 15 15 GLY H H 1 7.885 0.002 . 1 . . . A 15 GLY H . 19396 1 181 . 1 1 15 15 GLY HA2 H 1 3.954 0.004 . 1 . . . A 15 GLY HA2 . 19396 1 182 . 1 1 15 15 GLY HA3 H 1 4.080 0.002 . 1 . . . A 15 GLY HA3 . 19396 1 183 . 1 1 15 15 GLY C C 13 174.966 0.014 . 1 . . . A 15 GLY C . 19396 1 184 . 1 1 15 15 GLY CA C 13 46.409 0.010 . 1 . . . A 15 GLY CA . 19396 1 185 . 1 1 15 15 GLY N N 15 108.661 0.050 . 1 . . . A 15 GLY N . 19396 1 186 . 1 1 16 16 LYS H H 1 8.299 0.004 . 1 . . . A 16 LYS H . 19396 1 187 . 1 1 16 16 LYS HA H 1 4.407 0.004 . 1 . . . A 16 LYS HA . 19396 1 188 . 1 1 16 16 LYS HB2 H 1 2.032 0.010 . 1 . . . A 16 LYS HB2 . 19396 1 189 . 1 1 16 16 LYS HB3 H 1 1.599 0.010 . 1 . . . A 16 LYS HB3 . 19396 1 190 . 1 1 16 16 LYS HG2 H 1 1.382 0.003 . 1 . . . A 16 LYS HG2 . 19396 1 191 . 1 1 16 16 LYS HG3 H 1 1.268 0.002 . 1 . . . A 16 LYS HG3 . 19396 1 192 . 1 1 16 16 LYS HD2 H 1 1.618 0.010 . 2 . . . A 16 LYS HD2 . 19396 1 193 . 1 1 16 16 LYS HD3 H 1 1.618 0.010 . 2 . . . A 16 LYS HD3 . 19396 1 194 . 1 1 16 16 LYS HE2 H 1 2.978 0.010 . 2 . . . A 16 LYS HE2 . 19396 1 195 . 1 1 16 16 LYS HE3 H 1 2.978 0.010 . 2 . . . A 16 LYS HE3 . 19396 1 196 . 1 1 16 16 LYS C C 13 175.840 0.050 . 1 . . . A 16 LYS C . 19396 1 197 . 1 1 16 16 LYS CA C 13 54.744 0.050 . 1 . . . A 16 LYS CA . 19396 1 198 . 1 1 16 16 LYS CB C 13 32.897 0.002 . 1 . . . A 16 LYS CB . 19396 1 199 . 1 1 16 16 LYS CG C 13 24.631 0.001 . 1 . . . A 16 LYS CG . 19396 1 200 . 1 1 16 16 LYS N N 15 117.160 0.050 . 1 . . . A 16 LYS N . 19396 1 201 . 1 1 17 17 CYS H H 1 8.691 0.003 . 1 . . . A 17 CYS H . 19396 1 202 . 1 1 17 17 CYS HA H 1 4.331 0.002 . 1 . . . A 17 CYS HA . 19396 1 203 . 1 1 17 17 CYS HB2 H 1 3.443 0.002 . 1 . . . A 17 CYS HB2 . 19396 1 204 . 1 1 17 17 CYS HB3 H 1 2.642 0.002 . 1 . . . A 17 CYS HB3 . 19396 1 205 . 1 1 17 17 CYS C C 13 172.022 0.003 . 1 . . . A 17 CYS C . 19396 1 206 . 1 1 17 17 CYS CA C 13 56.795 0.050 . 1 . . . A 17 CYS CA . 19396 1 207 . 1 1 17 17 CYS CB C 13 39.930 0.018 . 1 . . . A 17 CYS CB . 19396 1 208 . 1 1 17 17 CYS N N 15 123.378 0.050 . 1 . . . A 17 CYS N . 19396 1 209 . 1 1 18 18 LYS H H 1 7.708 0.003 . 1 . . . A 18 LYS H . 19396 1 210 . 1 1 18 18 LYS HA H 1 4.538 0.001 . 1 . . . A 18 LYS HA . 19396 1 211 . 1 1 18 18 LYS HB2 H 1 1.902 0.010 . 1 . . . A 18 LYS HB2 . 19396 1 212 . 1 1 18 18 LYS HB3 H 1 1.687 0.010 . 1 . . . A 18 LYS HB3 . 19396 1 213 . 1 1 18 18 LYS HG2 H 1 1.244 0.010 . 2 . . . A 18 LYS HG2 . 19396 1 214 . 1 1 18 18 LYS HG3 H 1 1.244 0.010 . 2 . . . A 18 LYS HG3 . 19396 1 215 . 1 1 18 18 LYS HD2 H 1 1.668 0.010 . 2 . . . A 18 LYS HD2 . 19396 1 216 . 1 1 18 18 LYS HD3 H 1 1.668 0.010 . 2 . . . A 18 LYS HD3 . 19396 1 217 . 1 1 18 18 LYS HE2 H 1 2.963 0.010 . 2 . . . A 18 LYS HE2 . 19396 1 218 . 1 1 18 18 LYS HE3 H 1 2.963 0.010 . 2 . . . A 18 LYS HE3 . 19396 1 219 . 1 1 18 18 LYS CB C 13 35.840 0.004 . 1 . . . A 18 LYS CB . 19396 1 220 . 1 1 18 18 LYS CG C 13 24.164 0.050 . 1 . . . A 18 LYS CG . 19396 1 221 . 1 1 18 18 LYS N N 15 121.370 0.050 . 1 . . . A 18 LYS N . 19396 1 222 . 1 1 19 19 GLY H H 1 9.036 0.001 . 1 . . . A 19 GLY H . 19396 1 223 . 1 1 19 19 GLY HA2 H 1 4.263 0.010 . 1 . . . A 19 GLY HA2 . 19396 1 224 . 1 1 19 19 GLY HA3 H 1 3.802 0.002 . 1 . . . A 19 GLY HA3 . 19396 1 225 . 1 1 19 19 GLY C C 13 174.356 0.050 . 1 . . . A 19 GLY C . 19396 1 226 . 1 1 19 19 GLY CA C 13 45.353 0.020 . 1 . . . A 19 GLY CA . 19396 1 227 . 1 1 19 19 GLY N N 15 111.141 0.050 . 1 . . . A 19 GLY N . 19396 1 228 . 1 1 20 20 PRO HA H 1 4.371 0.010 . 1 . . . A 20 PRO HA . 19396 1 229 . 1 1 20 20 PRO HB2 H 1 1.990 0.001 . 1 . . . A 20 PRO HB2 . 19396 1 230 . 1 1 20 20 PRO HB3 H 1 2.471 0.001 . 1 . . . A 20 PRO HB3 . 19396 1 231 . 1 1 20 20 PRO HG2 H 1 2.120 0.010 . 1 . . . A 20 PRO HG2 . 19396 1 232 . 1 1 20 20 PRO HG3 H 1 2.097 0.010 . 1 . . . A 20 PRO HG3 . 19396 1 233 . 1 1 20 20 PRO HD2 H 1 3.999 0.010 . 1 . . . A 20 PRO HD2 . 19396 1 234 . 1 1 20 20 PRO HD3 H 1 3.794 0.001 . 1 . . . A 20 PRO HD3 . 19396 1 235 . 1 1 20 20 PRO C C 13 178.505 0.017 . 1 . . . A 20 PRO C . 19396 1 236 . 1 1 20 20 PRO CA C 13 64.938 0.050 . 1 . . . A 20 PRO CA . 19396 1 237 . 1 1 20 20 PRO CB C 13 32.256 0.050 . 1 . . . A 20 PRO CB . 19396 1 238 . 1 1 20 20 PRO CG C 13 27.398 0.036 . 1 . . . A 20 PRO CG . 19396 1 239 . 1 1 20 20 PRO CD C 13 50.939 0.008 . 1 . . . A 20 PRO CD . 19396 1 240 . 1 1 21 21 LEU H H 1 7.625 0.002 . 1 . . . A 21 LEU H . 19396 1 241 . 1 1 21 21 LEU HA H 1 4.154 0.003 . 1 . . . A 21 LEU HA . 19396 1 242 . 1 1 21 21 LEU HB2 H 1 1.590 0.010 . 1 . . . A 21 LEU HB2 . 19396 1 243 . 1 1 21 21 LEU HB3 H 1 1.846 0.010 . 1 . . . A 21 LEU HB3 . 19396 1 244 . 1 1 21 21 LEU HG H 1 1.779 0.010 . 1 . . . A 21 LEU HG . 19396 1 245 . 1 1 21 21 LEU HD11 H 1 0.969 0.010 . 2 . . . A 21 LEU HD11 . 19396 1 246 . 1 1 21 21 LEU HD12 H 1 0.969 0.010 . 2 . . . A 21 LEU HD12 . 19396 1 247 . 1 1 21 21 LEU HD13 H 1 0.969 0.010 . 2 . . . A 21 LEU HD13 . 19396 1 248 . 1 1 21 21 LEU HD21 H 1 0.870 0.010 . 2 . . . A 21 LEU HD21 . 19396 1 249 . 1 1 21 21 LEU HD22 H 1 0.870 0.010 . 2 . . . A 21 LEU HD22 . 19396 1 250 . 1 1 21 21 LEU HD23 H 1 0.870 0.010 . 2 . . . A 21 LEU HD23 . 19396 1 251 . 1 1 21 21 LEU CA C 13 56.895 0.055 . 1 . . . A 21 LEU CA . 19396 1 252 . 1 1 21 21 LEU CB C 13 41.972 0.013 . 1 . . . A 21 LEU CB . 19396 1 253 . 1 1 21 21 LEU CG C 13 27.772 0.050 . 1 . . . A 21 LEU CG . 19396 1 254 . 1 1 21 21 LEU CD1 C 13 25.296 0.050 . 1 . . . A 21 LEU CD1 . 19396 1 255 . 1 1 21 21 LEU CD2 C 13 23.951 0.050 . 1 . . . A 21 LEU CD2 . 19396 1 256 . 1 1 21 21 LEU N N 15 116.727 0.050 . 1 . . . A 21 LEU N . 19396 1 257 . 1 1 22 22 LYS H H 1 7.583 0.003 . 1 . . . A 22 LYS H . 19396 1 258 . 1 1 22 22 LYS HA H 1 4.063 0.002 . 1 . . . A 22 LYS HA . 19396 1 259 . 1 1 22 22 LYS HB2 H 1 1.626 0.010 . 1 . . . A 22 LYS HB2 . 19396 1 260 . 1 1 22 22 LYS HB3 H 1 1.893 0.010 . 1 . . . A 22 LYS HB3 . 19396 1 261 . 1 1 22 22 LYS HG2 H 1 1.307 0.001 . 2 . . . A 22 LYS HG2 . 19396 1 262 . 1 1 22 22 LYS HG3 H 1 1.307 0.001 . 2 . . . A 22 LYS HG3 . 19396 1 263 . 1 1 22 22 LYS HD2 H 1 1.476 0.010 . 2 . . . A 22 LYS HD2 . 19396 1 264 . 1 1 22 22 LYS HD3 H 1 1.476 0.010 . 2 . . . A 22 LYS HD3 . 19396 1 265 . 1 1 22 22 LYS HE2 H 1 3.038 0.010 . 2 . . . A 22 LYS HE2 . 19396 1 266 . 1 1 22 22 LYS HE3 H 1 3.038 0.010 . 2 . . . A 22 LYS HE3 . 19396 1 267 . 1 1 22 22 LYS CA C 13 59.719 0.050 . 1 . . . A 22 LYS CA . 19396 1 268 . 1 1 22 22 LYS CB C 13 32.167 0.010 . 1 . . . A 22 LYS CB . 19396 1 269 . 1 1 22 22 LYS CG C 13 25.049 0.050 . 1 . . . A 22 LYS CG . 19396 1 270 . 1 1 22 22 LYS N N 15 118.668 0.050 . 1 . . . A 22 LYS N . 19396 1 271 . 1 1 23 23 LEU H H 1 7.330 0.003 . 1 . . . A 23 LEU H . 19396 1 272 . 1 1 23 23 LEU HA H 1 4.270 0.001 . 1 . . . A 23 LEU HA . 19396 1 273 . 1 1 23 23 LEU HB2 H 1 1.829 0.010 . 1 . . . A 23 LEU HB2 . 19396 1 274 . 1 1 23 23 LEU HB3 H 1 1.677 0.010 . 1 . . . A 23 LEU HB3 . 19396 1 275 . 1 1 23 23 LEU HG H 1 1.670 0.010 . 1 . . . A 23 LEU HG . 19396 1 276 . 1 1 23 23 LEU HD11 H 1 0.949 0.010 . 2 . . . A 23 LEU HD11 . 19396 1 277 . 1 1 23 23 LEU HD12 H 1 0.949 0.010 . 2 . . . A 23 LEU HD12 . 19396 1 278 . 1 1 23 23 LEU HD13 H 1 0.949 0.010 . 2 . . . A 23 LEU HD13 . 19396 1 279 . 1 1 23 23 LEU HD21 H 1 0.880 0.010 . 2 . . . A 23 LEU HD21 . 19396 1 280 . 1 1 23 23 LEU HD22 H 1 0.880 0.010 . 2 . . . A 23 LEU HD22 . 19396 1 281 . 1 1 23 23 LEU HD23 H 1 0.880 0.010 . 2 . . . A 23 LEU HD23 . 19396 1 282 . 1 1 23 23 LEU CA C 13 56.820 0.016 . 1 . . . A 23 LEU CA . 19396 1 283 . 1 1 23 23 LEU CB C 13 41.944 0.007 . 1 . . . A 23 LEU CB . 19396 1 284 . 1 1 23 23 LEU CG C 13 27.421 0.050 . 1 . . . A 23 LEU CG . 19396 1 285 . 1 1 23 23 LEU CD1 C 13 24.828 0.050 . 1 . . . A 23 LEU CD1 . 19396 1 286 . 1 1 23 23 LEU CD2 C 13 24.503 0.050 . 1 . . . A 23 LEU CD2 . 19396 1 287 . 1 1 23 23 LEU N N 15 116.195 0.050 . 1 . . . A 23 LEU N . 19396 1 288 . 1 1 24 24 VAL H H 1 7.326 0.002 . 1 . . . A 24 VAL H . 19396 1 289 . 1 1 24 24 VAL HA H 1 3.982 0.010 . 1 . . . A 24 VAL HA . 19396 1 290 . 1 1 24 24 VAL HB H 1 2.086 0.010 . 1 . . . A 24 VAL HB . 19396 1 291 . 1 1 24 24 VAL HG11 H 1 0.926 0.003 . 2 . . . A 24 VAL HG11 . 19396 1 292 . 1 1 24 24 VAL HG12 H 1 0.926 0.003 . 2 . . . A 24 VAL HG12 . 19396 1 293 . 1 1 24 24 VAL HG13 H 1 0.926 0.003 . 2 . . . A 24 VAL HG13 . 19396 1 294 . 1 1 24 24 VAL HG21 H 1 1.039 0.010 . 2 . . . A 24 VAL HG21 . 19396 1 295 . 1 1 24 24 VAL HG22 H 1 1.039 0.010 . 2 . . . A 24 VAL HG22 . 19396 1 296 . 1 1 24 24 VAL HG23 H 1 1.039 0.010 . 2 . . . A 24 VAL HG23 . 19396 1 297 . 1 1 24 24 VAL CA C 13 64.319 0.043 . 1 . . . A 24 VAL CA . 19396 1 298 . 1 1 24 24 VAL CB C 13 33.258 0.025 . 1 . . . A 24 VAL CB . 19396 1 299 . 1 1 24 24 VAL CG1 C 13 21.340 0.050 . 1 . . . A 24 VAL CG1 . 19396 1 300 . 1 1 24 24 VAL CG2 C 13 20.995 0.050 . 1 . . . A 24 VAL CG2 . 19396 1 301 . 1 1 24 24 VAL N N 15 115.225 0.050 . 1 . . . A 24 VAL N . 19396 1 302 . 1 1 25 25 CYS H H 1 8.258 0.003 . 1 . . . A 25 CYS H . 19396 1 303 . 1 1 25 25 CYS HA H 1 4.061 0.010 . 1 . . . A 25 CYS HA . 19396 1 304 . 1 1 25 25 CYS HB2 H 1 2.817 0.001 . 1 . . . A 25 CYS HB2 . 19396 1 305 . 1 1 25 25 CYS HB3 H 1 3.000 0.010 . 1 . . . A 25 CYS HB3 . 19396 1 306 . 1 1 25 25 CYS C C 13 174.297 0.002 . 1 . . . A 25 CYS C . 19396 1 307 . 1 1 25 25 CYS CB C 13 38.233 0.005 . 1 . . . A 25 CYS CB . 19396 1 308 . 1 1 25 25 CYS N N 15 115.376 0.050 . 1 . . . A 25 CYS N . 19396 1 309 . 1 1 26 26 LYS H H 1 7.978 0.002 . 1 . . . A 26 LYS H . 19396 1 310 . 1 1 26 26 LYS HA H 1 4.173 0.004 . 1 . . . A 26 LYS HA . 19396 1 311 . 1 1 26 26 LYS HB2 H 1 1.920 0.010 . 1 . . . A 26 LYS HB2 . 19396 1 312 . 1 1 26 26 LYS HB3 H 1 1.884 0.010 . 1 . . . A 26 LYS HB3 . 19396 1 313 . 1 1 26 26 LYS HG2 H 1 1.377 0.010 . 2 . . . A 26 LYS HG2 . 19396 1 314 . 1 1 26 26 LYS HG3 H 1 1.377 0.010 . 2 . . . A 26 LYS HG3 . 19396 1 315 . 1 1 26 26 LYS HD2 H 1 1.685 0.010 . 2 . . . A 26 LYS HD2 . 19396 1 316 . 1 1 26 26 LYS HD3 H 1 1.685 0.010 . 2 . . . A 26 LYS HD3 . 19396 1 317 . 1 1 26 26 LYS HE2 H 1 3.011 0.010 . 2 . . . A 26 LYS HE2 . 19396 1 318 . 1 1 26 26 LYS HE3 H 1 3.011 0.010 . 2 . . . A 26 LYS HE3 . 19396 1 319 . 1 1 26 26 LYS C C 13 175.125 0.032 . 1 . . . A 26 LYS C . 19396 1 320 . 1 1 26 26 LYS CA C 13 56.792 0.050 . 1 . . . A 26 LYS CA . 19396 1 321 . 1 1 26 26 LYS N N 15 119.613 0.050 . 1 . . . A 26 LYS N . 19396 1 322 . 1 1 27 27 CYS H H 1 7.697 0.002 . 1 . . . A 27 CYS H . 19396 1 323 . 1 1 27 27 CYS HA H 1 4.483 0.010 . 1 . . . A 27 CYS HA . 19396 1 324 . 1 1 27 27 CYS HB2 H 1 3.172 0.010 . 1 . . . A 27 CYS HB2 . 19396 1 325 . 1 1 27 27 CYS HB3 H 1 3.237 0.001 . 1 . . . A 27 CYS HB3 . 19396 1 326 . 1 1 27 27 CYS CB C 13 44.755 0.002 . 1 . . . A 27 CYS CB . 19396 1 327 . 1 1 27 27 CYS N N 15 121.591 0.050 . 1 . . . A 27 CYS N . 19396 1 stop_ save_