data_18705 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18705 _Entry.Title ; Solution Structure of the Antimicrobial Peptide Human Defensin 5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-09-10 _Entry.Accession_date 2012-09-10 _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 Andrew Wommack . J. . 18705 2 Scott Robson . A. . 18705 3 Yoshitha Wanniarahchi . A. . 18705 4 Andrea Wan . . . 18705 5 Christopher Turner . J. . 18705 6 Elizabeth Nolan . M. . 18705 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' . 18705 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Cysteine Knot' . 18705 'Human Defensin 5' . 18705 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18705 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 192 18705 '15N chemical shifts' 54 18705 '1H chemical shifts' 364 18705 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 . . 2013-04-12 2012-09-10 update BMRB 'update entry citation' 18705 1 . . 2012-11-27 2012-09-10 original author 'original release' 18705 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LXZ 'BMRB Entry Tracking System' 18705 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18705 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23163963 _Citation.Full_citation . _Citation.Title 'NMR solution structure and condition-dependent oligomerization of the antimicrobial peptide human defensin 5.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 51 _Citation.Journal_issue 48 _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 9624 _Citation.Page_last 9637 _Citation.Year 2012 _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 Andrew Wommack . J. . 18705 1 2 Scott Robson . A. . 18705 1 3 Yoshitha Wanniarachchi . A. . 18705 1 4 Andrea Wan . . . 18705 1 5 Christopher Turner . J. . 18705 1 6 Gerhard Wagner . . . 18705 1 7 Elizabeth Nolan . M. . 18705 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18705 _Assembly.ID 1 _Assembly.Name 'Antimicrobial Peptide Human Defensin 5' _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 'Antimicrobial Peptide Human Defensin 5' 1 $Human_Defensin_5 A . yes native no no . . . 18705 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Human_Defensin_5 _Entity.Sf_category entity _Entity.Sf_framecode Human_Defensin_5 _Entity.Entry_ID 18705 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; ATCYCRTGRCATRESLSGVC EISGRLYRLCCR ; _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 32 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3594.227 _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 BMRB 19693 . entity . . . . . 100.00 32 100.00 100.00 2.30e-11 . . . . 18705 1 2 no PDB 1ZMP . "Crystal Structure Of Human Defensin-5" . . . . . 100.00 32 100.00 100.00 2.30e-11 . . . . 18705 1 3 no PDB 2LXZ . "Solution Structure Of The Antimicrobial Peptide Human Defensin 5" . . . . . 100.00 32 100.00 100.00 2.30e-11 . . . . 18705 1 4 no PDB 2MIT . "Solution Structure Of Oxidized Dimeric Form Of Human Defensin 5" . . . . . 100.00 32 100.00 100.00 2.30e-11 . . . . 18705 1 5 no EMBL CCD28566 . "human alpha-defensin 5 proform [synthetic construct]" . . . . . 100.00 94 100.00 100.00 1.47e-12 . . . . 18705 1 6 no GB AAA35754 . "defensin 5 [Homo sapiens]" . . . . . 100.00 94 100.00 100.00 1.47e-12 . . . . 18705 1 7 no GB AAH69690 . "Defensin, alpha 5, Paneth cell-specific [Homo sapiens]" . . . . . 100.00 94 100.00 100.00 1.47e-12 . . . . 18705 1 8 no GB AAI07080 . "Defensin, alpha 5, Paneth cell-specific [Homo sapiens]" . . . . . 100.00 94 100.00 100.00 1.47e-12 . . . . 18705 1 9 no GB AAT68886 . "defensin, alpha 5, Paneth cell-specific [Homo sapiens]" . . . . . 100.00 94 100.00 100.00 1.47e-12 . . . . 18705 1 10 no GB ADQ32910 . "defensin, alpha 5, Paneth cell-specific [synthetic construct]" . . . . . 100.00 94 100.00 100.00 1.47e-12 . . . . 18705 1 11 no REF NP_066290 . "defensin-5 preproprotein [Homo sapiens]" . . . . . 100.00 94 100.00 100.00 1.47e-12 . . . . 18705 1 12 no SP Q01523 . "RecName: Full=Defensin-5; AltName: Full=Defensin, alpha 5; AltName: Full=HD5(20-94); Contains: RecName: Full=HD5(23-94); Contai" . . . . . 100.00 94 100.00 100.00 1.47e-12 . . . . 18705 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 1 ALA . 18705 1 2 2 THR . 18705 1 3 3 CYS . 18705 1 4 4 TYR . 18705 1 5 5 CYS . 18705 1 6 6 ARG . 18705 1 7 7 THR . 18705 1 8 8 GLY . 18705 1 9 9 ARG . 18705 1 10 10 CYS . 18705 1 11 11 ALA . 18705 1 12 12 THR . 18705 1 13 13 ARG . 18705 1 14 14 GLU . 18705 1 15 15 SER . 18705 1 16 16 LEU . 18705 1 17 17 SER . 18705 1 18 18 GLY . 18705 1 19 19 VAL . 18705 1 20 20 CYS . 18705 1 21 21 GLU . 18705 1 22 22 ILE . 18705 1 23 23 SER . 18705 1 24 24 GLY . 18705 1 25 25 ARG . 18705 1 26 26 LEU . 18705 1 27 27 TYR . 18705 1 28 28 ARG . 18705 1 29 29 LEU . 18705 1 30 30 CYS . 18705 1 31 31 CYS . 18705 1 32 32 ARG . 18705 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 . ALA 1 1 18705 1 . THR 2 2 18705 1 . CYS 3 3 18705 1 . TYR 4 4 18705 1 . CYS 5 5 18705 1 . ARG 6 6 18705 1 . THR 7 7 18705 1 . GLY 8 8 18705 1 . ARG 9 9 18705 1 . CYS 10 10 18705 1 . ALA 11 11 18705 1 . THR 12 12 18705 1 . ARG 13 13 18705 1 . GLU 14 14 18705 1 . SER 15 15 18705 1 . LEU 16 16 18705 1 . SER 17 17 18705 1 . GLY 18 18 18705 1 . VAL 19 19 18705 1 . CYS 20 20 18705 1 . GLU 21 21 18705 1 . ILE 22 22 18705 1 . SER 23 23 18705 1 . GLY 24 24 18705 1 . ARG 25 25 18705 1 . LEU 26 26 18705 1 . TYR 27 27 18705 1 . ARG 28 28 18705 1 . LEU 29 29 18705 1 . CYS 30 30 18705 1 . CYS 31 31 18705 1 . ARG 32 32 18705 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 18705 _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 $Human_Defensin_5 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18705 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 18705 _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 $Human_Defensin_5 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pJ201-TEV-HD5 . . . . . . 18705 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18705 _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 TFA 'natural abundance' . . . . . . . 0 1 mM . . . . 18705 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18705 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18705 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 18705 _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' 0.4 . mM 18705 1 pH 4 . pH 18705 1 pressure 1 . atm 18705 1 temperature 298 . K 18705 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 18705 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 18705 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18705 1 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 18705 _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 18705 _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 . . . 18705 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 18705 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18705 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18705 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18705 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18705 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18705 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18705 1 7 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18705 1 8 '3D HCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18705 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 18705 _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 protons . . . . ppm 0 external indirect 0.251449530 . . . . . . . . . 18705 1 H 1 DSS protons . . . . ppm 0 external indirect 1 . . . . . . . . . 18705 1 N 15 DSS protons . . . . ppm 0 external indirect 0.101329118 . . . . . . . . . 18705 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 18705 _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 . _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 4 '3D HNCO' . . . 18705 1 5 '3D HNCA' . . . 18705 1 6 '3D 1H-15N NOESY' . . . 18705 1 7 '3D 1H-13C NOESY' . . . 18705 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 ALA HA H 1 4.326 0.020 . 1 . . . A 1 ALA HA . 18705 1 2 . 1 1 1 1 ALA HB1 H 1 1.513 0.020 . 1 . . . A 1 ALA HB1 . 18705 1 3 . 1 1 1 1 ALA HB2 H 1 1.513 0.020 . 1 . . . A 1 ALA HB2 . 18705 1 4 . 1 1 1 1 ALA HB3 H 1 1.513 0.020 . 1 . . . A 1 ALA HB3 . 18705 1 5 . 1 1 1 1 ALA CA C 13 51.896 0.300 . 1 . . . A 1 ALA CA . 18705 1 6 . 1 1 1 1 ALA CB C 13 19.720 0.300 . 1 . . . A 1 ALA CB . 18705 1 7 . 1 1 2 2 THR H H 1 8.979 0.020 . 1 . . . A 2 THR H . 18705 1 8 . 1 1 2 2 THR HA H 1 4.398 0.020 . 1 . . . A 2 THR HA . 18705 1 9 . 1 1 2 2 THR HB H 1 4.030 0.020 . 1 . . . A 2 THR HB . 18705 1 10 . 1 1 2 2 THR HG21 H 1 1.140 0.020 . 1 . . . A 2 THR HG21 . 18705 1 11 . 1 1 2 2 THR HG22 H 1 1.140 0.020 . 1 . . . A 2 THR HG22 . 18705 1 12 . 1 1 2 2 THR HG23 H 1 1.140 0.020 . 1 . . . A 2 THR HG23 . 18705 1 13 . 1 1 2 2 THR CA C 13 62.489 0.300 . 1 . . . A 2 THR CA . 18705 1 14 . 1 1 2 2 THR CB C 13 70.031 0.300 . 1 . . . A 2 THR CB . 18705 1 15 . 1 1 2 2 THR CG2 C 13 21.341 0.300 . 1 . . . A 2 THR CG2 . 18705 1 16 . 1 1 2 2 THR N N 15 118.310 0.300 . 1 . . . A 2 THR N . 18705 1 17 . 1 1 3 3 CYS H H 1 8.541 0.020 . 1 . . . A 3 CYS H . 18705 1 18 . 1 1 3 3 CYS HA H 1 5.653 0.020 . 1 . . . A 3 CYS HA . 18705 1 19 . 1 1 3 3 CYS HB2 H 1 2.600 0.020 . 1 . . . A 3 CYS HB2 . 18705 1 20 . 1 1 3 3 CYS HB3 H 1 3.090 0.020 . 1 . . . A 3 CYS HB3 . 18705 1 21 . 1 1 3 3 CYS C C 13 172.018 0.300 . 1 . . . A 3 CYS C . 18705 1 22 . 1 1 3 3 CYS CA C 13 55.069 0.300 . 1 . . . A 3 CYS CA . 18705 1 23 . 1 1 3 3 CYS CB C 13 49.718 0.300 . 1 . . . A 3 CYS CB . 18705 1 24 . 1 1 3 3 CYS N N 15 123.108 0.300 . 1 . . . A 3 CYS N . 18705 1 25 . 1 1 4 4 TYR HA H 1 4.609 0.020 . 1 . . . A 4 TYR HA . 18705 1 26 . 1 1 4 4 TYR HB2 H 1 2.552 0.020 . 1 . . . A 4 TYR HB2 . 18705 1 27 . 1 1 4 4 TYR HB3 H 1 3.008 0.020 . 1 . . . A 4 TYR HB3 . 18705 1 28 . 1 1 4 4 TYR HD1 H 1 7.148 0.020 . 1 . . . A 4 TYR HD1 . 18705 1 29 . 1 1 4 4 TYR HD2 H 1 7.148 0.020 . 1 . . . A 4 TYR HD2 . 18705 1 30 . 1 1 4 4 TYR HE1 H 1 6.719 0.020 . 1 . . . A 4 TYR HE1 . 18705 1 31 . 1 1 4 4 TYR HE2 H 1 6.719 0.020 . 1 . . . A 4 TYR HE2 . 18705 1 32 . 1 1 4 4 TYR CA C 13 56.618 0.300 . 1 . . . A 4 TYR CA . 18705 1 33 . 1 1 4 4 TYR CB C 13 42.182 0.300 . 1 . . . A 4 TYR CB . 18705 1 34 . 1 1 5 5 CYS H H 1 9.195 0.020 . 1 . . . A 5 CYS H . 18705 1 35 . 1 1 5 5 CYS HA H 1 4.612 0.020 . 1 . . . A 5 CYS HA . 18705 1 36 . 1 1 5 5 CYS HB2 H 1 2.551 0.020 . 1 . . . A 5 CYS HB2 . 18705 1 37 . 1 1 5 5 CYS HB3 H 1 3.004 0.020 . 1 . . . A 5 CYS HB3 . 18705 1 38 . 1 1 5 5 CYS CA C 13 56.553 0.300 . 1 . . . A 5 CYS CA . 18705 1 39 . 1 1 5 5 CYS CB C 13 42.208 0.300 . 1 . . . A 5 CYS CB . 18705 1 40 . 1 1 5 5 CYS N N 15 119.803 0.300 . 1 . . . A 5 CYS N . 18705 1 41 . 1 1 6 6 ARG H H 1 8.999 0.020 . 1 . . . A 6 ARG H . 18705 1 42 . 1 1 6 6 ARG HA H 1 5.333 0.020 . 1 . . . A 6 ARG HA . 18705 1 43 . 1 1 6 6 ARG HB2 H 1 2.863 0.020 . 1 . . . A 6 ARG HB2 . 18705 1 44 . 1 1 6 6 ARG HB3 H 1 2.863 0.020 . 1 . . . A 6 ARG HB3 . 18705 1 45 . 1 1 6 6 ARG HG2 H 1 0.501 0.020 . 1 . . . A 6 ARG HG2 . 18705 1 46 . 1 1 6 6 ARG HG3 H 1 0.501 0.020 . 1 . . . A 6 ARG HG3 . 18705 1 47 . 1 1 6 6 ARG HD2 H 1 2.712 0.020 . 1 . . . A 6 ARG HD2 . 18705 1 48 . 1 1 6 6 ARG HD3 H 1 2.712 0.020 . 1 . . . A 6 ARG HD3 . 18705 1 49 . 1 1 6 6 ARG CA C 13 55.045 0.300 . 1 . . . A 6 ARG CA . 18705 1 50 . 1 1 6 6 ARG CB C 13 40.925 0.300 . 1 . . . A 6 ARG CB . 18705 1 51 . 1 1 6 6 ARG CG C 13 13.031 0.300 . 1 . . . A 6 ARG CG . 18705 1 52 . 1 1 6 6 ARG CD C 13 40.966 0.300 . 1 . . . A 6 ARG CD . 18705 1 53 . 1 1 6 6 ARG N N 15 123.484 0.300 . 1 . . . A 6 ARG N . 18705 1 54 . 1 1 7 7 THR H H 1 9.531 0.020 . 1 . . . A 7 THR H . 18705 1 55 . 1 1 7 7 THR HA H 1 4.917 0.020 . 1 . . . A 7 THR HA . 18705 1 56 . 1 1 7 7 THR HB H 1 4.867 0.020 . 1 . . . A 7 THR HB . 18705 1 57 . 1 1 7 7 THR HG21 H 1 1.798 0.020 . 1 . . . A 7 THR HG21 . 18705 1 58 . 1 1 7 7 THR HG22 H 1 1.798 0.020 . 1 . . . A 7 THR HG22 . 18705 1 59 . 1 1 7 7 THR HG23 H 1 1.798 0.020 . 1 . . . A 7 THR HG23 . 18705 1 60 . 1 1 7 7 THR CA C 13 62.395 0.300 . 1 . . . A 7 THR CA . 18705 1 61 . 1 1 7 7 THR CB C 13 71.434 0.300 . 1 . . . A 7 THR CB . 18705 1 62 . 1 1 7 7 THR CG2 C 13 32.493 0.300 . 1 . . . A 7 THR CG2 . 18705 1 63 . 1 1 7 7 THR N N 15 126.371 0.300 . 1 . . . A 7 THR N . 18705 1 64 . 1 1 8 8 GLY H H 1 8.004 0.020 . 1 . . . A 8 GLY H . 18705 1 65 . 1 1 8 8 GLY HA2 H 1 3.860 0.020 . 1 . . . A 8 GLY HA2 . 18705 1 66 . 1 1 8 8 GLY HA3 H 1 4.239 0.020 . 1 . . . A 8 GLY HA3 . 18705 1 67 . 1 1 8 8 GLY C C 13 172.685 0.300 . 1 . . . A 8 GLY C . 18705 1 68 . 1 1 8 8 GLY CA C 13 44.809 0.300 . 1 . . . A 8 GLY CA . 18705 1 69 . 1 1 8 8 GLY N N 15 112.530 0.300 . 1 . . . A 8 GLY N . 18705 1 70 . 1 1 9 9 ARG H H 1 8.183 0.020 . 1 . . . A 9 ARG H . 18705 1 71 . 1 1 9 9 ARG HA H 1 4.283 0.020 . 1 . . . A 9 ARG HA . 18705 1 72 . 1 1 9 9 ARG HB2 H 1 1.987 0.020 . 1 . . . A 9 ARG HB2 . 18705 1 73 . 1 1 9 9 ARG HB3 H 1 1.987 0.020 . 1 . . . A 9 ARG HB3 . 18705 1 74 . 1 1 9 9 ARG HG2 H 1 1.789 0.020 . 1 . . . A 9 ARG HG2 . 18705 1 75 . 1 1 9 9 ARG HG3 H 1 1.789 0.020 . 1 . . . A 9 ARG HG3 . 18705 1 76 . 1 1 9 9 ARG HD2 H 1 3.346 0.020 . 1 . . . A 9 ARG HD2 . 18705 1 77 . 1 1 9 9 ARG HD3 H 1 3.346 0.020 . 1 . . . A 9 ARG HD3 . 18705 1 78 . 1 1 9 9 ARG C C 13 176.627 0.300 . 1 . . . A 9 ARG C . 18705 1 79 . 1 1 9 9 ARG CA C 13 55.748 0.300 . 1 . . . A 9 ARG CA . 18705 1 80 . 1 1 9 9 ARG CB C 13 31.418 0.300 . 1 . . . A 9 ARG CB . 18705 1 81 . 1 1 9 9 ARG CG C 13 31.374 0.300 . 1 . . . A 9 ARG CG . 18705 1 82 . 1 1 9 9 ARG CD C 13 43.461 0.300 . 1 . . . A 9 ARG CD . 18705 1 83 . 1 1 9 9 ARG N N 15 119.486 0.300 . 1 . . . A 9 ARG N . 18705 1 84 . 1 1 10 10 CYS H H 1 8.595 0.020 . 1 . . . A 10 CYS H . 18705 1 85 . 1 1 10 10 CYS HA H 1 4.874 0.020 . 1 . . . A 10 CYS HA . 18705 1 86 . 1 1 10 10 CYS HB2 H 1 2.788 0.020 . 1 . . . A 10 CYS HB2 . 18705 1 87 . 1 1 10 10 CYS HB3 H 1 3.543 0.020 . 1 . . . A 10 CYS HB3 . 18705 1 88 . 1 1 10 10 CYS C C 13 174.788 0.300 . 1 . . . A 10 CYS C . 18705 1 89 . 1 1 10 10 CYS CA C 13 52.737 0.300 . 1 . . . A 10 CYS CA . 18705 1 90 . 1 1 10 10 CYS CB C 13 35.343 0.300 . 1 . . . A 10 CYS CB . 18705 1 91 . 1 1 10 10 CYS N N 15 116.919 0.300 . 1 . . . A 10 CYS N . 18705 1 92 . 1 1 11 11 ALA H H 1 8.590 0.020 . 1 . . . A 11 ALA H . 18705 1 93 . 1 1 11 11 ALA HA H 1 4.433 0.020 . 1 . . . A 11 ALA HA . 18705 1 94 . 1 1 11 11 ALA HB1 H 1 1.331 0.020 . 1 . . . A 11 ALA HB1 . 18705 1 95 . 1 1 11 11 ALA HB2 H 1 1.331 0.020 . 1 . . . A 11 ALA HB2 . 18705 1 96 . 1 1 11 11 ALA HB3 H 1 1.331 0.020 . 1 . . . A 11 ALA HB3 . 18705 1 97 . 1 1 11 11 ALA C C 13 177.552 0.300 . 1 . . . A 11 ALA C . 18705 1 98 . 1 1 11 11 ALA CA C 13 51.381 0.300 . 1 . . . A 11 ALA CA . 18705 1 99 . 1 1 11 11 ALA CB C 13 19.400 0.300 . 1 . . . A 11 ALA CB . 18705 1 100 . 1 1 11 11 ALA N N 15 124.805 0.300 . 1 . . . A 11 ALA N . 18705 1 101 . 1 1 12 12 THR H H 1 8.238 0.020 . 1 . . . A 12 THR H . 18705 1 102 . 1 1 12 12 THR HA H 1 4.002 0.020 . 1 . . . A 12 THR HA . 18705 1 103 . 1 1 12 12 THR HB H 1 4.107 0.020 . 1 . . . A 12 THR HB . 18705 1 104 . 1 1 12 12 THR HG21 H 1 1.330 0.020 . 1 . . . A 12 THR HG21 . 18705 1 105 . 1 1 12 12 THR HG22 H 1 1.330 0.020 . 1 . . . A 12 THR HG22 . 18705 1 106 . 1 1 12 12 THR HG23 H 1 1.330 0.020 . 1 . . . A 12 THR HG23 . 18705 1 107 . 1 1 12 12 THR C C 13 174.815 0.300 . 1 . . . A 12 THR C . 18705 1 108 . 1 1 12 12 THR CA C 13 65.118 0.300 . 1 . . . A 12 THR CA . 18705 1 109 . 1 1 12 12 THR CB C 13 68.792 0.300 . 1 . . . A 12 THR CB . 18705 1 110 . 1 1 12 12 THR CG2 C 13 21.930 0.300 . 1 . . . A 12 THR CG2 . 18705 1 111 . 1 1 12 12 THR N N 15 114.885 0.300 . 1 . . . A 12 THR N . 18705 1 112 . 1 1 13 13 ARG H H 1 8.518 0.020 . 1 . . . A 13 ARG H . 18705 1 113 . 1 1 13 13 ARG HA H 1 4.148 0.020 . 1 . . . A 13 ARG HA . 18705 1 114 . 1 1 13 13 ARG HB3 H 1 2.089 0.020 . 1 . . . A 13 ARG HB3 . 18705 1 115 . 1 1 13 13 ARG HG3 H 1 1.682 0.020 . 1 . . . A 13 ARG HG3 . 18705 1 116 . 1 1 13 13 ARG HD3 H 1 3.244 0.020 . 1 . . . A 13 ARG HD3 . 18705 1 117 . 1 1 13 13 ARG C C 13 175.566 0.300 . 1 . . . A 13 ARG C . 18705 1 118 . 1 1 13 13 ARG CA C 13 57.592 0.300 . 1 . . . A 13 ARG CA . 18705 1 119 . 1 1 13 13 ARG CB C 13 28.486 0.300 . 1 . . . A 13 ARG CB . 18705 1 120 . 1 1 13 13 ARG CG C 13 28.065 0.300 . 1 . . . A 13 ARG CG . 18705 1 121 . 1 1 13 13 ARG CD C 13 43.463 0.300 . 1 . . . A 13 ARG CD . 18705 1 122 . 1 1 13 13 ARG N N 15 116.842 0.300 . 1 . . . A 13 ARG N . 18705 1 123 . 1 1 14 14 GLU H H 1 7.855 0.020 . 1 . . . A 14 GLU H . 18705 1 124 . 1 1 14 14 GLU HA H 1 4.686 0.020 . 1 . . . A 14 GLU HA . 18705 1 125 . 1 1 14 14 GLU HB2 H 1 1.697 0.020 . 1 . . . A 14 GLU HB2 . 18705 1 126 . 1 1 14 14 GLU HB3 H 1 1.697 0.020 . 1 . . . A 14 GLU HB3 . 18705 1 127 . 1 1 14 14 GLU HG2 H 1 2.438 0.020 . 1 . . . A 14 GLU HG2 . 18705 1 128 . 1 1 14 14 GLU HG3 H 1 2.438 0.020 . 1 . . . A 14 GLU HG3 . 18705 1 129 . 1 1 14 14 GLU C C 13 176.183 0.300 . 1 . . . A 14 GLU C . 18705 1 130 . 1 1 14 14 GLU CA C 13 54.645 0.300 . 1 . . . A 14 GLU CA . 18705 1 131 . 1 1 14 14 GLU CB C 13 32.073 0.300 . 1 . . . A 14 GLU CB . 18705 1 132 . 1 1 14 14 GLU CG C 13 32.225 0.300 . 1 . . . A 14 GLU CG . 18705 1 133 . 1 1 14 14 GLU N N 15 117.264 0.300 . 1 . . . A 14 GLU N . 18705 1 134 . 1 1 15 15 SER H H 1 9.273 0.020 . 1 . . . A 15 SER H . 18705 1 135 . 1 1 15 15 SER HA H 1 4.807 0.020 . 1 . . . A 15 SER HA . 18705 1 136 . 1 1 15 15 SER HB2 H 1 3.741 0.020 . 1 . . . A 15 SER HB2 . 18705 1 137 . 1 1 15 15 SER HB3 H 1 3.808 0.020 . 1 . . . A 15 SER HB3 . 18705 1 138 . 1 1 15 15 SER C C 13 174.427 0.300 . 1 . . . A 15 SER C . 18705 1 139 . 1 1 15 15 SER CA C 13 56.875 0.300 . 1 . . . A 15 SER CA . 18705 1 140 . 1 1 15 15 SER CB C 13 65.036 0.300 . 1 . . . A 15 SER CB . 18705 1 141 . 1 1 15 15 SER N N 15 114.972 0.300 . 1 . . . A 15 SER N . 18705 1 142 . 1 1 16 16 LEU H H 1 9.076 0.020 . 1 . . . A 16 LEU H . 18705 1 143 . 1 1 16 16 LEU HA H 1 4.791 0.020 . 1 . . . A 16 LEU HA . 18705 1 144 . 1 1 16 16 LEU HB2 H 1 2.005 0.020 . 1 . . . A 16 LEU HB2 . 18705 1 145 . 1 1 16 16 LEU HB3 H 1 2.005 0.020 . 1 . . . A 16 LEU HB3 . 18705 1 146 . 1 1 16 16 LEU HG H 1 1.631 0.020 . 1 . . . A 16 LEU HG . 18705 1 147 . 1 1 16 16 LEU HD11 H 1 1.203 0.020 . 1 . . . A 16 LEU HD11 . 18705 1 148 . 1 1 16 16 LEU HD12 H 1 1.203 0.020 . 1 . . . A 16 LEU HD12 . 18705 1 149 . 1 1 16 16 LEU HD13 H 1 1.203 0.020 . 1 . . . A 16 LEU HD13 . 18705 1 150 . 1 1 16 16 LEU HD21 H 1 1.051 0.020 . 1 . . . A 16 LEU HD21 . 18705 1 151 . 1 1 16 16 LEU HD22 H 1 1.051 0.020 . 1 . . . A 16 LEU HD22 . 18705 1 152 . 1 1 16 16 LEU HD23 H 1 1.051 0.020 . 1 . . . A 16 LEU HD23 . 18705 1 153 . 1 1 16 16 LEU C C 13 177.525 0.300 . 1 . . . A 16 LEU C . 18705 1 154 . 1 1 16 16 LEU CA C 13 56.384 0.300 . 1 . . . A 16 LEU CA . 18705 1 155 . 1 1 16 16 LEU CB C 13 41.437 0.300 . 1 . . . A 16 LEU CB . 18705 1 156 . 1 1 16 16 LEU CG C 13 41.331 0.300 . 1 . . . A 16 LEU CG . 18705 1 157 . 1 1 16 16 LEU CD1 C 13 24.384 0.300 . 1 . . . A 16 LEU CD1 . 18705 1 158 . 1 1 16 16 LEU CD2 C 13 21.600 0.300 . 1 . . . A 16 LEU CD2 . 18705 1 159 . 1 1 16 16 LEU N N 15 129.724 0.300 . 1 . . . A 16 LEU N . 18705 1 160 . 1 1 17 17 SER H H 1 9.387 0.020 . 1 . . . A 17 SER H . 18705 1 161 . 1 1 17 17 SER HA H 1 4.877 0.020 . 1 . . . A 17 SER HA . 18705 1 162 . 1 1 17 17 SER HB2 H 1 3.502 0.020 . 1 . . . A 17 SER HB2 . 18705 1 163 . 1 1 17 17 SER HB3 H 1 3.984 0.020 . 1 . . . A 17 SER HB3 . 18705 1 164 . 1 1 17 17 SER CA C 13 58.092 0.300 . 1 . . . A 17 SER CA . 18705 1 165 . 1 1 17 17 SER CB C 13 65.350 0.300 . 1 . . . A 17 SER CB . 18705 1 166 . 1 1 17 17 SER N N 15 123.451 0.300 . 1 . . . A 17 SER N . 18705 1 167 . 1 1 18 18 GLY H H 1 7.608 0.020 . 1 . . . A 18 GLY H . 18705 1 168 . 1 1 18 18 GLY HA2 H 1 4.077 0.020 . 1 . . . A 18 GLY HA2 . 18705 1 169 . 1 1 18 18 GLY HA3 H 1 4.532 0.020 . 1 . . . A 18 GLY HA3 . 18705 1 170 . 1 1 18 18 GLY CA C 13 44.935 0.300 . 1 . . . A 18 GLY CA . 18705 1 171 . 1 1 18 18 GLY N N 15 107.233 0.300 . 1 . . . A 18 GLY N . 18705 1 172 . 1 1 19 19 VAL H H 1 8.692 0.020 . 1 . . . A 19 VAL H . 18705 1 173 . 1 1 19 19 VAL HA H 1 5.065 0.020 . 1 . . . A 19 VAL HA . 18705 1 174 . 1 1 19 19 VAL HB H 1 2.204 0.020 . 1 . . . A 19 VAL HB . 18705 1 175 . 1 1 19 19 VAL HG11 H 1 1.068 0.020 . 1 . . . A 19 VAL HG11 . 18705 1 176 . 1 1 19 19 VAL HG12 H 1 1.068 0.020 . 1 . . . A 19 VAL HG12 . 18705 1 177 . 1 1 19 19 VAL HG13 H 1 1.068 0.020 . 1 . . . A 19 VAL HG13 . 18705 1 178 . 1 1 19 19 VAL HG21 H 1 0.955 0.020 . 1 . . . A 19 VAL HG21 . 18705 1 179 . 1 1 19 19 VAL HG22 H 1 0.955 0.020 . 1 . . . A 19 VAL HG22 . 18705 1 180 . 1 1 19 19 VAL HG23 H 1 0.955 0.020 . 1 . . . A 19 VAL HG23 . 18705 1 181 . 1 1 19 19 VAL CA C 13 60.314 0.300 . 1 . . . A 19 VAL CA . 18705 1 182 . 1 1 19 19 VAL CB C 13 35.289 0.300 . 1 . . . A 19 VAL CB . 18705 1 183 . 1 1 19 19 VAL CG1 C 13 25.633 0.300 . 1 . . . A 19 VAL CG1 . 18705 1 184 . 1 1 19 19 VAL CG2 C 13 19.388 0.300 . 1 . . . A 19 VAL CG2 . 18705 1 185 . 1 1 19 19 VAL N N 15 118.833 0.300 . 1 . . . A 19 VAL N . 18705 1 186 . 1 1 20 20 CYS H H 1 8.133 0.020 . 1 . . . A 20 CYS H . 18705 1 187 . 1 1 20 20 CYS HA H 1 4.892 0.020 . 1 . . . A 20 CYS HA . 18705 1 188 . 1 1 20 20 CYS HB2 H 1 1.409 0.020 . 1 . . . A 20 CYS HB2 . 18705 1 189 . 1 1 20 20 CYS HB3 H 1 1.661 0.020 . 1 . . . A 20 CYS HB3 . 18705 1 190 . 1 1 20 20 CYS C C 13 176.328 0.300 . 1 . . . A 20 CYS C . 18705 1 191 . 1 1 20 20 CYS CA C 13 54.476 0.300 . 1 . . . A 20 CYS CA . 18705 1 192 . 1 1 20 20 CYS CB C 13 43.178 0.300 . 1 . . . A 20 CYS CB . 18705 1 193 . 1 1 20 20 CYS N N 15 121.714 0.300 . 1 . . . A 20 CYS N . 18705 1 194 . 1 1 22 22 ILE H H 1 8.865 0.020 . 1 . . . A 22 ILE H . 18705 1 195 . 1 1 22 22 ILE HA H 1 4.341 0.020 . 1 . . . A 22 ILE HA . 18705 1 196 . 1 1 22 22 ILE HB H 1 1.830 0.020 . 1 . . . A 22 ILE HB . 18705 1 197 . 1 1 22 22 ILE HG12 H 1 0.798 0.020 . 1 . . . A 22 ILE HG12 . 18705 1 198 . 1 1 22 22 ILE HG13 H 1 0.798 0.020 . 1 . . . A 22 ILE HG13 . 18705 1 199 . 1 1 22 22 ILE HG21 H 1 0.946 0.020 . 1 . . . A 22 ILE HG21 . 18705 1 200 . 1 1 22 22 ILE HG22 H 1 0.946 0.020 . 1 . . . A 22 ILE HG22 . 18705 1 201 . 1 1 22 22 ILE HG23 H 1 0.946 0.020 . 1 . . . A 22 ILE HG23 . 18705 1 202 . 1 1 22 22 ILE HD11 H 1 0.503 0.020 . 1 . . . A 22 ILE HD11 . 18705 1 203 . 1 1 22 22 ILE HD12 H 1 0.503 0.020 . 1 . . . A 22 ILE HD12 . 18705 1 204 . 1 1 22 22 ILE HD13 H 1 0.503 0.020 . 1 . . . A 22 ILE HD13 . 18705 1 205 . 1 1 22 22 ILE C C 13 176.380 0.300 . 1 . . . A 22 ILE C . 18705 1 206 . 1 1 22 22 ILE CA C 13 61.260 0.300 . 1 . . . A 22 ILE CA . 18705 1 207 . 1 1 22 22 ILE CB C 13 40.877 0.300 . 1 . . . A 22 ILE CB . 18705 1 208 . 1 1 22 22 ILE CG1 C 13 23.473 0.300 . 1 . . . A 22 ILE CG1 . 18705 1 209 . 1 1 22 22 ILE CG2 C 13 17.053 0.300 . 1 . . . A 22 ILE CG2 . 18705 1 210 . 1 1 22 22 ILE CD1 C 13 12.848 0.300 . 1 . . . A 22 ILE CD1 . 18705 1 211 . 1 1 22 22 ILE N N 15 124.351 0.300 . 1 . . . A 22 ILE N . 18705 1 212 . 1 1 23 23 SER H H 1 9.633 0.020 . 1 . . . A 23 SER H . 18705 1 213 . 1 1 23 23 SER HA H 1 4.108 0.020 . 1 . . . A 23 SER HA . 18705 1 214 . 1 1 23 23 SER HB2 H 1 3.927 0.020 . 1 . . . A 23 SER HB2 . 18705 1 215 . 1 1 23 23 SER HB3 H 1 4.256 0.020 . 1 . . . A 23 SER HB3 . 18705 1 216 . 1 1 23 23 SER CA C 13 58.444 0.300 . 1 . . . A 23 SER CA . 18705 1 217 . 1 1 23 23 SER CB C 13 62.226 0.300 . 1 . . . A 23 SER CB . 18705 1 218 . 1 1 23 23 SER N N 15 124.886 0.300 . 1 . . . A 23 SER N . 18705 1 219 . 1 1 24 24 GLY H H 1 8.635 0.020 . 1 . . . A 24 GLY H . 18705 1 220 . 1 1 24 24 GLY HA2 H 1 3.698 0.020 . 1 . . . A 24 GLY HA2 . 18705 1 221 . 1 1 24 24 GLY HA3 H 1 4.182 0.020 . 1 . . . A 24 GLY HA3 . 18705 1 222 . 1 1 24 24 GLY C C 13 173.429 0.300 . 1 . . . A 24 GLY C . 18705 1 223 . 1 1 24 24 GLY CA C 13 45.233 0.300 . 1 . . . A 24 GLY CA . 18705 1 224 . 1 1 24 24 GLY N N 15 104.151 0.300 . 1 . . . A 24 GLY N . 18705 1 225 . 1 1 25 25 ARG H H 1 7.969 0.020 . 1 . . . A 25 ARG H . 18705 1 226 . 1 1 25 25 ARG HA H 1 4.580 0.020 . 1 . . . A 25 ARG HA . 18705 1 227 . 1 1 25 25 ARG HB2 H 1 1.884 0.020 . 1 . . . A 25 ARG HB2 . 18705 1 228 . 1 1 25 25 ARG HB3 H 1 1.884 0.020 . 1 . . . A 25 ARG HB3 . 18705 1 229 . 1 1 25 25 ARG HG2 H 1 1.500 0.020 . 1 . . . A 25 ARG HG2 . 18705 1 230 . 1 1 25 25 ARG HG3 H 1 1.680 0.020 . 1 . . . A 25 ARG HG3 . 18705 1 231 . 1 1 25 25 ARG HD2 H 1 3.239 0.020 . 1 . . . A 25 ARG HD2 . 18705 1 232 . 1 1 25 25 ARG HD3 H 1 3.239 0.020 . 1 . . . A 25 ARG HD3 . 18705 1 233 . 1 1 25 25 ARG HE H 1 7.132 0.020 . 1 . . . A 25 ARG HE . 18705 1 234 . 1 1 25 25 ARG C C 13 174.701 0.300 . 1 . . . A 25 ARG C . 18705 1 235 . 1 1 25 25 ARG CA C 13 54.268 0.300 . 1 . . . A 25 ARG CA . 18705 1 236 . 1 1 25 25 ARG CB C 13 32.556 0.300 . 1 . . . A 25 ARG CB . 18705 1 237 . 1 1 25 25 ARG CG C 13 27.523 0.300 . 1 . . . A 25 ARG CG . 18705 1 238 . 1 1 25 25 ARG CD C 13 43.268 0.300 . 1 . . . A 25 ARG CD . 18705 1 239 . 1 1 25 25 ARG N N 15 121.072 0.300 . 1 . . . A 25 ARG N . 18705 1 240 . 1 1 26 26 LEU H H 1 8.161 0.020 . 1 . . . A 26 LEU H . 18705 1 241 . 1 1 26 26 LEU HA H 1 4.799 0.020 . 1 . . . A 26 LEU HA . 18705 1 242 . 1 1 26 26 LEU HB2 H 1 1.522 0.020 . 1 . . . A 26 LEU HB2 . 18705 1 243 . 1 1 26 26 LEU HB3 H 1 1.522 0.020 . 1 . . . A 26 LEU HB3 . 18705 1 244 . 1 1 26 26 LEU HG H 1 1.368 0.020 . 1 . . . A 26 LEU HG . 18705 1 245 . 1 1 26 26 LEU HD11 H 1 0.923 0.020 . 1 . . . A 26 LEU HD11 . 18705 1 246 . 1 1 26 26 LEU HD12 H 1 0.923 0.020 . 1 . . . A 26 LEU HD12 . 18705 1 247 . 1 1 26 26 LEU HD13 H 1 0.923 0.020 . 1 . . . A 26 LEU HD13 . 18705 1 248 . 1 1 26 26 LEU HD21 H 1 0.923 0.020 . 1 . . . A 26 LEU HD21 . 18705 1 249 . 1 1 26 26 LEU HD22 H 1 0.923 0.020 . 1 . . . A 26 LEU HD22 . 18705 1 250 . 1 1 26 26 LEU HD23 H 1 0.923 0.020 . 1 . . . A 26 LEU HD23 . 18705 1 251 . 1 1 26 26 LEU CA C 13 55.937 0.300 . 1 . . . A 26 LEU CA . 18705 1 252 . 1 1 26 26 LEU CB C 13 42.847 0.300 . 1 . . . A 26 LEU CB . 18705 1 253 . 1 1 26 26 LEU CG C 13 26.909 0.300 . 1 . . . A 26 LEU CG . 18705 1 254 . 1 1 26 26 LEU CD1 C 13 24.744 0.300 . 1 . . . A 26 LEU CD1 . 18705 1 255 . 1 1 26 26 LEU N N 15 124.251 0.300 . 1 . . . A 26 LEU N . 18705 1 256 . 1 1 27 27 TYR H H 1 9.173 0.020 . 1 . . . A 27 TYR H . 18705 1 257 . 1 1 27 27 TYR HA H 1 4.786 0.020 . 1 . . . A 27 TYR HA . 18705 1 258 . 1 1 27 27 TYR HB2 H 1 2.502 0.020 . 1 . . . A 27 TYR HB2 . 18705 1 259 . 1 1 27 27 TYR HB3 H 1 3.338 0.020 . 1 . . . A 27 TYR HB3 . 18705 1 260 . 1 1 27 27 TYR HD1 H 1 6.971 0.020 . 1 . . . A 27 TYR HD1 . 18705 1 261 . 1 1 27 27 TYR HD2 H 1 6.971 0.020 . 1 . . . A 27 TYR HD2 . 18705 1 262 . 1 1 27 27 TYR HE1 H 1 6.838 0.020 . 1 . . . A 27 TYR HE1 . 18705 1 263 . 1 1 27 27 TYR HE2 H 1 6.838 0.020 . 1 . . . A 27 TYR HE2 . 18705 1 264 . 1 1 27 27 TYR CA C 13 54.099 0.300 . 1 . . . A 27 TYR CA . 18705 1 265 . 1 1 27 27 TYR CB C 13 40.954 0.300 . 1 . . . A 27 TYR CB . 18705 1 266 . 1 1 27 27 TYR N N 15 122.809 0.300 . 1 . . . A 27 TYR N . 18705 1 267 . 1 1 29 29 LEU HA H 1 4.612 0.020 . 1 . . . A 29 LEU HA . 18705 1 268 . 1 1 29 29 LEU HB2 H 1 1.519 0.020 . 1 . . . A 29 LEU HB2 . 18705 1 269 . 1 1 29 29 LEU HB3 H 1 1.519 0.020 . 1 . . . A 29 LEU HB3 . 18705 1 270 . 1 1 29 29 LEU HG H 1 1.334 0.020 . 1 . . . A 29 LEU HG . 18705 1 271 . 1 1 29 29 LEU HD11 H 1 0.761 0.020 . 1 . . . A 29 LEU HD11 . 18705 1 272 . 1 1 29 29 LEU HD12 H 1 0.761 0.020 . 1 . . . A 29 LEU HD12 . 18705 1 273 . 1 1 29 29 LEU HD13 H 1 0.761 0.020 . 1 . . . A 29 LEU HD13 . 18705 1 274 . 1 1 29 29 LEU HD21 H 1 0.761 0.020 . 1 . . . A 29 LEU HD21 . 18705 1 275 . 1 1 29 29 LEU HD22 H 1 0.761 0.020 . 1 . . . A 29 LEU HD22 . 18705 1 276 . 1 1 29 29 LEU HD23 H 1 0.761 0.020 . 1 . . . A 29 LEU HD23 . 18705 1 277 . 1 1 29 29 LEU CB C 13 42.860 0.300 . 1 . . . A 29 LEU CB . 18705 1 278 . 1 1 30 30 CYS H H 1 9.020 0.020 . 1 . . . A 30 CYS H . 18705 1 279 . 1 1 30 30 CYS HA H 1 5.442 0.020 . 1 . . . A 30 CYS HA . 18705 1 280 . 1 1 30 30 CYS HB2 H 1 2.862 0.020 . 1 . . . A 30 CYS HB2 . 18705 1 281 . 1 1 30 30 CYS HB3 H 1 3.444 0.020 . 1 . . . A 30 CYS HB3 . 18705 1 282 . 1 1 30 30 CYS CA C 13 53.458 0.300 . 1 . . . A 30 CYS CA . 18705 1 283 . 1 1 30 30 CYS CB C 13 43.152 0.300 . 1 . . . A 30 CYS CB . 18705 1 284 . 1 1 30 30 CYS N N 15 127.797 0.300 . 1 . . . A 30 CYS N . 18705 1 285 . 1 1 31 31 CYS H H 1 9.049 0.020 . 1 . . . A 31 CYS H . 18705 1 286 . 1 1 31 31 CYS HA H 1 5.767 0.020 . 1 . . . A 31 CYS HA . 18705 1 287 . 1 1 31 31 CYS HB2 H 1 2.957 0.020 . 1 . . . A 31 CYS HB2 . 18705 1 288 . 1 1 31 31 CYS HB3 H 1 3.111 0.020 . 1 . . . A 31 CYS HB3 . 18705 1 289 . 1 1 31 31 CYS C C 13 173.200 0.300 . 1 . . . A 31 CYS C . 18705 1 290 . 1 1 31 31 CYS CA C 13 55.684 0.300 . 1 . . . A 31 CYS CA . 18705 1 291 . 1 1 31 31 CYS CB C 13 49.066 0.300 . 1 . . . A 31 CYS CB . 18705 1 292 . 1 1 31 31 CYS N N 15 120.526 0.300 . 1 . . . A 31 CYS N . 18705 1 293 . 1 1 32 32 ARG H H 1 8.969 0.020 . 1 . . . A 32 ARG H . 18705 1 294 . 1 1 32 32 ARG HA H 1 4.586 0.020 . 1 . . . A 32 ARG HA . 18705 1 295 . 1 1 32 32 ARG HG2 H 1 1.817 0.020 . 1 . . . A 32 ARG HG2 . 18705 1 296 . 1 1 32 32 ARG HG3 H 1 1.817 0.020 . 1 . . . A 32 ARG HG3 . 18705 1 297 . 1 1 32 32 ARG HD2 H 1 3.281 0.020 . 1 . . . A 32 ARG HD2 . 18705 1 298 . 1 1 32 32 ARG HD3 H 1 3.281 0.020 . 1 . . . A 32 ARG HD3 . 18705 1 299 . 1 1 32 32 ARG C C 13 179.595 0.300 . 1 . . . A 32 ARG C . 18705 1 300 . 1 1 32 32 ARG CA C 13 57.317 0.300 . 1 . . . A 32 ARG CA . 18705 1 301 . 1 1 32 32 ARG CB C 13 32.511 0.300 . 1 . . . A 32 ARG CB . 18705 1 302 . 1 1 32 32 ARG CG C 13 27.216 0.300 . 1 . . . A 32 ARG CG . 18705 1 303 . 1 1 32 32 ARG CD C 13 43.725 0.300 . 1 . . . A 32 ARG CD . 18705 1 304 . 1 1 32 32 ARG N N 15 126.371 0.300 . 1 . . . A 32 ARG N . 18705 1 stop_ save_