data_17792 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17792 _Entry.Title ; 3D solution structure of antimicrobial peptide aurelin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-07-20 _Entry.Accession_date 2011-07-20 _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 Zakhar Shenkarev . . . 17792 2 Dmitry Altukhov . . . 17792 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' . 17792 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID antimicrobial . 17792 Protein . 17792 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17792 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 107 17792 '15N chemical shifts' 39 17792 '1H chemical shifts' 255 17792 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 . . 2014-02-26 2011-07-20 update BMRB 'update entry citation' 17792 1 . . 2012-08-30 2011-07-20 original author 'original release' 17792 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LG4 'BMRB Entry Tracking System' 17792 stop_ save_ ############### # Citations # ############### save_Citation_1 _Citation.Sf_category citations _Citation.Sf_framecode Citation_1 _Citation.Entry_ID 17792 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23137541 _Citation.Full_citation . _Citation.Title 'Recombinant expression and solution structure of antimicrobial peptide aurelin from jellyfish Aurelia aurita.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. Biophys. Res. Commun.' _Citation.Journal_name_full 'Biochemical and biophysical research communications' _Citation.Journal_volume 429 _Citation.Journal_issue 1-2 _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 63 _Citation.Page_last 69 _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 Zakhar Shenkarev . O. . 17792 1 2 Pavel Panteleev . V. . 17792 1 3 Sergey Balandin . V. . 17792 1 4 Albina Gizatullina . K. . 17792 1 5 Dmitry Altukhov . A. . 17792 1 6 Ekaterina Finkina . I. . 17792 1 7 Vladimir Kokryakov . N. . 17792 1 8 Alexander Arseniev . S. . 17792 1 9 Tatiana Ovchinnikova . V. . 17792 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17792 _Assembly.ID 1 _Assembly.Name aurelin _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 aurelin 1 $aurelin A . yes native no no . . . 17792 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_aurelin _Entity.Sf_category entity _Entity.Sf_framecode aurelin _Entity.Entry_ID 17792 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name aurelin _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 ; AACSDRAHGHICESFKSFCK DSGRNGVKLRANCKKTCGLC ; _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 40 _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 4313.036 _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 2LG4 . "3d Solution Structure Of Antimicrobial Peptide Aurelin" . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 17792 1 2 no GB ABI18349 . "preproaurelin [Aurelia aurita]" . . . . . 100.00 84 100.00 100.00 4.48e-19 . . . . 17792 1 3 no SP Q0MWV8 . "RecName: Full=Aurelin; Flags: Precursor [Aurelia aurita]" . . . . . 100.00 84 100.00 100.00 4.48e-19 . . . . 17792 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 . 17792 1 2 2 ALA . 17792 1 3 3 CYS . 17792 1 4 4 SER . 17792 1 5 5 ASP . 17792 1 6 6 ARG . 17792 1 7 7 ALA . 17792 1 8 8 HIS . 17792 1 9 9 GLY . 17792 1 10 10 HIS . 17792 1 11 11 ILE . 17792 1 12 12 CYS . 17792 1 13 13 GLU . 17792 1 14 14 SER . 17792 1 15 15 PHE . 17792 1 16 16 LYS . 17792 1 17 17 SER . 17792 1 18 18 PHE . 17792 1 19 19 CYS . 17792 1 20 20 LYS . 17792 1 21 21 ASP . 17792 1 22 22 SER . 17792 1 23 23 GLY . 17792 1 24 24 ARG . 17792 1 25 25 ASN . 17792 1 26 26 GLY . 17792 1 27 27 VAL . 17792 1 28 28 LYS . 17792 1 29 29 LEU . 17792 1 30 30 ARG . 17792 1 31 31 ALA . 17792 1 32 32 ASN . 17792 1 33 33 CYS . 17792 1 34 34 LYS . 17792 1 35 35 LYS . 17792 1 36 36 THR . 17792 1 37 37 CYS . 17792 1 38 38 GLY . 17792 1 39 39 LEU . 17792 1 40 40 CYS . 17792 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 17792 1 . ALA 2 2 17792 1 . CYS 3 3 17792 1 . SER 4 4 17792 1 . ASP 5 5 17792 1 . ARG 6 6 17792 1 . ALA 7 7 17792 1 . HIS 8 8 17792 1 . GLY 9 9 17792 1 . HIS 10 10 17792 1 . ILE 11 11 17792 1 . CYS 12 12 17792 1 . GLU 13 13 17792 1 . SER 14 14 17792 1 . PHE 15 15 17792 1 . LYS 16 16 17792 1 . SER 17 17 17792 1 . PHE 18 18 17792 1 . CYS 19 19 17792 1 . LYS 20 20 17792 1 . ASP 21 21 17792 1 . SER 22 22 17792 1 . GLY 23 23 17792 1 . ARG 24 24 17792 1 . ASN 25 25 17792 1 . GLY 26 26 17792 1 . VAL 27 27 17792 1 . LYS 28 28 17792 1 . LEU 29 29 17792 1 . ARG 30 30 17792 1 . ALA 31 31 17792 1 . ASN 32 32 17792 1 . CYS 33 33 17792 1 . LYS 34 34 17792 1 . LYS 35 35 17792 1 . THR 36 36 17792 1 . CYS 37 37 17792 1 . GLY 38 38 17792 1 . LEU 39 39 17792 1 . CYS 40 40 17792 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 17792 _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 $aurelin . 6145 organism . 'Aurelia aurita' jellyfish . . Eukaryota Metazoa Aurelia aurita . . . . . . . . . . . . . . . . . . . . . 17792 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 17792 _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 $aurelin . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pGEM-T . . . . . . 17792 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17792 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 aurelin '[U-100% 15N]' . . 1 $aurelin . . 1 . . mM . . . . 17792 1 2 H20 'natural abundance' . . . . . . 95 . . % . . . . 17792 1 3 D20 'natural abundance' . . . . . . 5 . . % . . . . 17792 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17792 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 aurelin '[U-100% 15N]' . . 1 $aurelin . . 1 . . mM . . . . 17792 2 2 H20 'natural abundance' . . . . . . 95 . . % . . . . 17792 2 3 D20 'natural abundance' . . . . . . 5 . . % . . . . 17792 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 17792 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 aurelin '[U-100% 15N]' . . 1 $aurelin . . 1 . . mM . . . . 17792 3 2 D20 'natural abundance' . . . . . . 100 . . % . . . . 17792 3 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 17792 _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 0 M 17792 1 pH 4.5 0.1 pH 17792 1 pressure 1 . atm 17792 1 temperature 303 0.5 K 17792 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17792 _Software.ID 1 _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' . . 17792 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17792 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 17792 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 17792 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17792 2 'peak picking' 17792 2 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 17792 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details Cryoprobe _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 17792 _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 Cryoprobe . . 17792 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 17792 _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 . . . . . . . . . . . . . . . . 17792 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17792 1 3 '2D DQF-COSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17792 1 4 '3D 1H-15N TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17792 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17792 1 6 '3D HNHA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17792 1 7 '3D HNHB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17792 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 17792 _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 na indirect 0.251449530 . . . . . . . . . 17792 1 H 1 water protons . . . . ppm 4.75 na direct 1 . . . . . . . . . 17792 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17792 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 17792 _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 1 '2D 1H-1H NOESY' . . . 17792 1 2 '2D 1H-1H TOCSY' . . . 17792 1 4 '3D 1H-15N TOCSY' . . . 17792 1 5 '3D 1H-15N NOESY' . . . 17792 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 4.058 0.020 . 1 . . . A 1 ALA HA . 17792 1 2 . 1 1 1 1 ALA HB1 H 1 1.499 0.020 . 1 . . . A 1 ALA HB1 . 17792 1 3 . 1 1 1 1 ALA HB2 H 1 1.499 0.020 . 1 . . . A 1 ALA HB2 . 17792 1 4 . 1 1 1 1 ALA HB3 H 1 1.499 0.020 . 1 . . . A 1 ALA HB3 . 17792 1 5 . 1 1 1 1 ALA CA C 13 49.021 0.3 . 1 . . . A 1 ALA CA . 17792 1 6 . 1 1 1 1 ALA CB C 13 16.685 0.3 . 1 . . . A 1 ALA CB . 17792 1 7 . 1 1 2 2 ALA H H 1 8.594 0.020 . 1 . . . A 2 ALA H . 17792 1 8 . 1 1 2 2 ALA HA H 1 4.281 0.020 . 1 . . . A 2 ALA HA . 17792 1 9 . 1 1 2 2 ALA HB1 H 1 1.345 0.020 . 1 . . . A 2 ALA HB1 . 17792 1 10 . 1 1 2 2 ALA HB2 H 1 1.345 0.020 . 1 . . . A 2 ALA HB2 . 17792 1 11 . 1 1 2 2 ALA HB3 H 1 1.345 0.020 . 1 . . . A 2 ALA HB3 . 17792 1 12 . 1 1 2 2 ALA CA C 13 49.802 0.3 . 1 . . . A 2 ALA CA . 17792 1 13 . 1 1 2 2 ALA CB C 13 16.473 0.3 . 1 . . . A 2 ALA CB . 17792 1 14 . 1 1 2 2 ALA N N 15 123.571 0.3 . 1 . . . A 2 ALA N . 17792 1 15 . 1 1 3 3 CYS H H 1 8.550 0.020 . 1 . . . A 3 CYS H . 17792 1 16 . 1 1 3 3 CYS HA H 1 4.736 0.020 . 1 . . . A 3 CYS HA . 17792 1 17 . 1 1 3 3 CYS HB2 H 1 3.143 0.020 . 2 . . . A 3 CYS HB2 . 17792 1 18 . 1 1 3 3 CYS HB3 H 1 2.894 0.020 . 2 . . . A 3 CYS HB3 . 17792 1 19 . 1 1 3 3 CYS CB C 13 35.601 0.3 . 1 . . . A 3 CYS CB . 17792 1 20 . 1 1 3 3 CYS N N 15 121.201 0.3 . 1 . . . A 3 CYS N . 17792 1 21 . 1 1 4 4 SER H H 1 8.126 0.020 . 1 . . . A 4 SER H . 17792 1 22 . 1 1 4 4 SER HA H 1 4.559 0.020 . 1 . . . A 4 SER HA . 17792 1 23 . 1 1 4 4 SER HB2 H 1 3.763 0.020 . 1 . . . A 4 SER HB2 . 17792 1 24 . 1 1 4 4 SER HB3 H 1 3.763 0.020 . 1 . . . A 4 SER HB3 . 17792 1 25 . 1 1 4 4 SER CA C 13 54.669 0.3 . 1 . . . A 4 SER CA . 17792 1 26 . 1 1 4 4 SER CB C 13 63.077 0.3 . 1 . . . A 4 SER CB . 17792 1 27 . 1 1 4 4 SER N N 15 120.366 0.3 . 1 . . . A 4 SER N . 17792 1 28 . 1 1 5 5 ASP H H 1 8.707 0.020 . 1 . . . A 5 ASP H . 17792 1 29 . 1 1 5 5 ASP HA H 1 4.932 0.020 . 1 . . . A 5 ASP HA . 17792 1 30 . 1 1 5 5 ASP HB2 H 1 3.233 0.020 . 2 . . . A 5 ASP HB2 . 17792 1 31 . 1 1 5 5 ASP HB3 H 1 2.638 0.020 . 2 . . . A 5 ASP HB3 . 17792 1 32 . 1 1 5 5 ASP CA C 13 51.830 0.3 . 1 . . . A 5 ASP CA . 17792 1 33 . 1 1 5 5 ASP CB C 13 38.835 0.3 . 1 . . . A 5 ASP CB . 17792 1 34 . 1 1 5 5 ASP N N 15 122.090 0.3 . 1 . . . A 5 ASP N . 17792 1 35 . 1 1 6 6 ARG H H 1 8.480 0.020 . 1 . . . A 6 ARG H . 17792 1 36 . 1 1 6 6 ARG HA H 1 4.244 0.020 . 1 . . . A 6 ARG HA . 17792 1 37 . 1 1 6 6 ARG HB2 H 1 1.940 0.020 . 1 . . . A 6 ARG HB2 . 17792 1 38 . 1 1 6 6 ARG HB3 H 1 1.940 0.020 . 1 . . . A 6 ARG HB3 . 17792 1 39 . 1 1 6 6 ARG HG2 H 1 1.787 0.020 . 2 . . . A 6 ARG HG2 . 17792 1 40 . 1 1 6 6 ARG HG3 H 1 1.688 0.020 . 2 . . . A 6 ARG HG3 . 17792 1 41 . 1 1 6 6 ARG HD2 H 1 3.249 0.020 . 1 . . . A 6 ARG HD2 . 17792 1 42 . 1 1 6 6 ARG HD3 H 1 3.249 0.020 . 1 . . . A 6 ARG HD3 . 17792 1 43 . 1 1 6 6 ARG HE H 1 6.983 0.020 . 1 . . . A 6 ARG HE . 17792 1 44 . 1 1 6 6 ARG CA C 13 53.825 0.3 . 1 . . . A 6 ARG CA . 17792 1 45 . 1 1 6 6 ARG CB C 13 29.208 0.3 . 1 . . . A 6 ARG CB . 17792 1 46 . 1 1 6 6 ARG CG C 13 24.714 0.3 . 1 . . . A 6 ARG CG . 17792 1 47 . 1 1 6 6 ARG CD C 13 40.835 0.3 . 1 . . . A 6 ARG CD . 17792 1 48 . 1 1 6 6 ARG N N 15 125.097 0.3 . 1 . . . A 6 ARG N . 17792 1 49 . 1 1 7 7 ALA H H 1 8.014 0.020 . 1 . . . A 7 ALA H . 17792 1 50 . 1 1 7 7 ALA HA H 1 4.254 0.020 . 1 . . . A 7 ALA HA . 17792 1 51 . 1 1 7 7 ALA HB1 H 1 1.368 0.020 . 1 . . . A 7 ALA HB1 . 17792 1 52 . 1 1 7 7 ALA HB2 H 1 1.368 0.020 . 1 . . . A 7 ALA HB2 . 17792 1 53 . 1 1 7 7 ALA HB3 H 1 1.368 0.020 . 1 . . . A 7 ALA HB3 . 17792 1 54 . 1 1 7 7 ALA CA C 13 49.514 0.3 . 1 . . . A 7 ALA CA . 17792 1 55 . 1 1 7 7 ALA CB C 13 16.497 0.3 . 1 . . . A 7 ALA CB . 17792 1 56 . 1 1 7 7 ALA N N 15 121.251 0.3 . 1 . . . A 7 ALA N . 17792 1 57 . 1 1 8 8 HIS H H 1 8.458 0.020 . 1 . . . A 8 HIS H . 17792 1 58 . 1 1 8 8 HIS HA H 1 4.712 0.020 . 1 . . . A 8 HIS HA . 17792 1 59 . 1 1 8 8 HIS HB2 H 1 3.348 0.020 . 2 . . . A 8 HIS HB2 . 17792 1 60 . 1 1 8 8 HIS HB3 H 1 3.171 0.020 . 2 . . . A 8 HIS HB3 . 17792 1 61 . 1 1 8 8 HIS HD2 H 1 7.243 0.020 . 1 . . . A 8 HIS HD2 . 17792 1 62 . 1 1 8 8 HIS HE1 H 1 8.344 0.020 . 1 . . . A 8 HIS HE1 . 17792 1 63 . 1 1 8 8 HIS CB C 13 26.767 0.3 . 1 . . . A 8 HIS CB . 17792 1 64 . 1 1 8 8 HIS N N 15 118.806 0.3 . 1 . . . A 8 HIS N . 17792 1 65 . 1 1 9 9 GLY H H 1 8.616 0.020 . 1 . . . A 9 GLY H . 17792 1 66 . 1 1 9 9 GLY HA2 H 1 3.739 0.020 . 2 . . . A 9 GLY HA2 . 17792 1 67 . 1 1 9 9 GLY HA3 H 1 3.954 0.020 . 2 . . . A 9 GLY HA3 . 17792 1 68 . 1 1 9 9 GLY CA C 13 43.767 0.3 . 1 . . . A 9 GLY CA . 17792 1 69 . 1 1 9 9 GLY N N 15 108.940 0.3 . 1 . . . A 9 GLY N . 17792 1 70 . 1 1 10 10 HIS H H 1 8.997 0.020 . 1 . . . A 10 HIS H . 17792 1 71 . 1 1 10 10 HIS HA H 1 4.892 0.020 . 1 . . . A 10 HIS HA . 17792 1 72 . 1 1 10 10 HIS HB2 H 1 3.405 0.020 . 2 . . . A 10 HIS HB2 . 17792 1 73 . 1 1 10 10 HIS HB3 H 1 3.174 0.020 . 2 . . . A 10 HIS HB3 . 17792 1 74 . 1 1 10 10 HIS HD2 H 1 7.183 0.020 . 1 . . . A 10 HIS HD2 . 17792 1 75 . 1 1 10 10 HIS HE1 H 1 8.405 0.020 . 1 . . . A 10 HIS HE1 . 17792 1 76 . 1 1 10 10 HIS CA C 13 49.703 0.3 . 1 . . . A 10 HIS CA . 17792 1 77 . 1 1 10 10 HIS CB C 13 25.474 0.3 . 1 . . . A 10 HIS CB . 17792 1 78 . 1 1 10 10 HIS N N 15 119.951 0.3 . 1 . . . A 10 HIS N . 17792 1 79 . 1 1 11 11 ILE H H 1 7.404 0.020 . 1 . . . A 11 ILE H . 17792 1 80 . 1 1 11 11 ILE HA H 1 3.823 0.020 . 1 . . . A 11 ILE HA . 17792 1 81 . 1 1 11 11 ILE HB H 1 1.867 0.020 . 1 . . . A 11 ILE HB . 17792 1 82 . 1 1 11 11 ILE HG12 H 1 1.562 0.020 . 2 . . . A 11 ILE HG12 . 17792 1 83 . 1 1 11 11 ILE HG13 H 1 1.242 0.020 . 2 . . . A 11 ILE HG13 . 17792 1 84 . 1 1 11 11 ILE HG21 H 1 0.824 0.020 . 1 . . . A 11 ILE HG21 . 17792 1 85 . 1 1 11 11 ILE HG22 H 1 0.824 0.020 . 1 . . . A 11 ILE HG22 . 17792 1 86 . 1 1 11 11 ILE HG23 H 1 0.824 0.020 . 1 . . . A 11 ILE HG23 . 17792 1 87 . 1 1 11 11 ILE HD11 H 1 0.832 0.020 . 1 . . . A 11 ILE HD11 . 17792 1 88 . 1 1 11 11 ILE HD12 H 1 0.832 0.020 . 1 . . . A 11 ILE HD12 . 17792 1 89 . 1 1 11 11 ILE HD13 H 1 0.832 0.020 . 1 . . . A 11 ILE HD13 . 17792 1 90 . 1 1 11 11 ILE CA C 13 61.927 0.3 . 1 . . . A 11 ILE CA . 17792 1 91 . 1 1 11 11 ILE CB C 13 35.377 0.3 . 1 . . . A 11 ILE CB . 17792 1 92 . 1 1 11 11 ILE CG1 C 13 26.060 0.3 . 1 . . . A 11 ILE CG1 . 17792 1 93 . 1 1 11 11 ILE CG2 C 13 14.286 0.3 . 1 . . . A 11 ILE CG2 . 17792 1 94 . 1 1 11 11 ILE CD1 C 13 10.009 0.3 . 1 . . . A 11 ILE CD1 . 17792 1 95 . 1 1 11 11 ILE N N 15 120.819 0.3 . 1 . . . A 11 ILE N . 17792 1 96 . 1 1 12 12 CYS H H 1 8.477 0.020 . 1 . . . A 12 CYS H . 17792 1 97 . 1 1 12 12 CYS HA H 1 4.340 0.020 . 1 . . . A 12 CYS HA . 17792 1 98 . 1 1 12 12 CYS HB2 H 1 2.840 0.020 . 2 . . . A 12 CYS HB2 . 17792 1 99 . 1 1 12 12 CYS HB3 H 1 2.684 0.020 . 2 . . . A 12 CYS HB3 . 17792 1 100 . 1 1 12 12 CYS CA C 13 55.303 0.3 . 1 . . . A 12 CYS CA . 17792 1 101 . 1 1 12 12 CYS CB C 13 35.004 0.3 . 1 . . . A 12 CYS CB . 17792 1 102 . 1 1 12 12 CYS N N 15 117.375 0.3 . 1 . . . A 12 CYS N . 17792 1 103 . 1 1 13 13 GLU H H 1 8.220 0.020 . 1 . . . A 13 GLU H . 17792 1 104 . 1 1 13 13 GLU HA H 1 3.913 0.020 . 1 . . . A 13 GLU HA . 17792 1 105 . 1 1 13 13 GLU HB2 H 1 2.012 0.020 . 2 . . . A 13 GLU HB2 . 17792 1 106 . 1 1 13 13 GLU HB3 H 1 1.966 0.020 . 2 . . . A 13 GLU HB3 . 17792 1 107 . 1 1 13 13 GLU HG2 H 1 2.319 0.020 . 1 . . . A 13 GLU HG2 . 17792 1 108 . 1 1 13 13 GLU HG3 H 1 2.319 0.020 . 1 . . . A 13 GLU HG3 . 17792 1 109 . 1 1 13 13 GLU CA C 13 56.686 0.3 . 1 . . . A 13 GLU CA . 17792 1 110 . 1 1 13 13 GLU CB C 13 25.207 0.3 . 1 . . . A 13 GLU CB . 17792 1 111 . 1 1 13 13 GLU CG C 13 31.170 0.3 . 1 . . . A 13 GLU CG . 17792 1 112 . 1 1 13 13 GLU N N 15 117.538 0.3 . 1 . . . A 13 GLU N . 17792 1 113 . 1 1 14 14 SER H H 1 7.932 0.020 . 1 . . . A 14 SER H . 17792 1 114 . 1 1 14 14 SER HA H 1 4.168 0.020 . 1 . . . A 14 SER HA . 17792 1 115 . 1 1 14 14 SER HB2 H 1 3.745 0.020 . 2 . . . A 14 SER HB2 . 17792 1 116 . 1 1 14 14 SER HB3 H 1 3.524 0.020 . 2 . . . A 14 SER HB3 . 17792 1 117 . 1 1 14 14 SER CA C 13 58.728 0.3 . 1 . . . A 14 SER CA . 17792 1 118 . 1 1 14 14 SER CB C 13 60.340 0.3 . 1 . . . A 14 SER CB . 17792 1 119 . 1 1 14 14 SER N N 15 113.986 0.3 . 1 . . . A 14 SER N . 17792 1 120 . 1 1 15 15 PHE H H 1 7.734 0.020 . 1 . . . A 15 PHE H . 17792 1 121 . 1 1 15 15 PHE HA H 1 4.930 0.020 . 1 . . . A 15 PHE HA . 17792 1 122 . 1 1 15 15 PHE HB2 H 1 3.681 0.020 . 2 . . . A 15 PHE HB2 . 17792 1 123 . 1 1 15 15 PHE HB3 H 1 2.792 0.020 . 2 . . . A 15 PHE HB3 . 17792 1 124 . 1 1 15 15 PHE HD1 H 1 7.258 0.020 . 1 . . . A 15 PHE HD1 . 17792 1 125 . 1 1 15 15 PHE HD2 H 1 7.258 0.020 . 1 . . . A 15 PHE HD2 . 17792 1 126 . 1 1 15 15 PHE HE1 H 1 7.254 0.020 . 1 . . . A 15 PHE HE1 . 17792 1 127 . 1 1 15 15 PHE HE2 H 1 7.254 0.020 . 1 . . . A 15 PHE HE2 . 17792 1 128 . 1 1 15 15 PHE CA C 13 54.651 0.3 . 1 . . . A 15 PHE CA . 17792 1 129 . 1 1 15 15 PHE CB C 13 37.133 0.3 . 1 . . . A 15 PHE CB . 17792 1 130 . 1 1 15 15 PHE N N 15 117.940 0.3 . 1 . . . A 15 PHE N . 17792 1 131 . 1 1 16 16 LYS H H 1 7.117 0.020 . 1 . . . A 16 LYS H . 17792 1 132 . 1 1 16 16 LYS HA H 1 4.259 0.020 . 1 . . . A 16 LYS HA . 17792 1 133 . 1 1 16 16 LYS HB2 H 1 1.930 0.020 . 1 . . . A 16 LYS HB2 . 17792 1 134 . 1 1 16 16 LYS HB3 H 1 1.930 0.020 . 1 . . . A 16 LYS HB3 . 17792 1 135 . 1 1 16 16 LYS HG2 H 1 1.508 0.020 . 2 . . . A 16 LYS HG2 . 17792 1 136 . 1 1 16 16 LYS HG3 H 1 1.271 0.020 . 2 . . . A 16 LYS HG3 . 17792 1 137 . 1 1 16 16 LYS HD2 H 1 1.660 0.020 . 1 . . . A 16 LYS HD2 . 17792 1 138 . 1 1 16 16 LYS HD3 H 1 1.660 0.020 . 1 . . . A 16 LYS HD3 . 17792 1 139 . 1 1 16 16 LYS HE2 H 1 3.128 0.020 . 1 . . . A 16 LYS HE2 . 17792 1 140 . 1 1 16 16 LYS HE3 H 1 3.128 0.020 . 1 . . . A 16 LYS HE3 . 17792 1 141 . 1 1 16 16 LYS CA C 13 54.889 0.3 . 1 . . . A 16 LYS CA . 17792 1 142 . 1 1 16 16 LYS CB C 13 29.491 0.3 . 1 . . . A 16 LYS CB . 17792 1 143 . 1 1 16 16 LYS CG C 13 21.488 0.3 . 1 . . . A 16 LYS CG . 17792 1 144 . 1 1 16 16 LYS CD C 13 27.149 0.3 . 1 . . . A 16 LYS CD . 17792 1 145 . 1 1 16 16 LYS CE C 13 39.577 0.3 . 1 . . . A 16 LYS CE . 17792 1 146 . 1 1 16 16 LYS N N 15 120.428 0.3 . 1 . . . A 16 LYS N . 17792 1 147 . 1 1 17 17 SER H H 1 8.678 0.020 . 1 . . . A 17 SER H . 17792 1 148 . 1 1 17 17 SER HA H 1 4.147 0.020 . 1 . . . A 17 SER HA . 17792 1 149 . 1 1 17 17 SER HB2 H 1 3.621 0.020 . 1 . . . A 17 SER HB2 . 17792 1 150 . 1 1 17 17 SER HB3 H 1 3.621 0.020 . 1 . . . A 17 SER HB3 . 17792 1 151 . 1 1 17 17 SER CA C 13 58.609 0.3 . 1 . . . A 17 SER CA . 17792 1 152 . 1 1 17 17 SER CB C 13 59.470 0.3 . 1 . . . A 17 SER CB . 17792 1 153 . 1 1 17 17 SER N N 15 116.771 0.3 . 1 . . . A 17 SER N . 17792 1 154 . 1 1 18 18 PHE H H 1 8.507 0.020 . 1 . . . A 18 PHE H . 17792 1 155 . 1 1 18 18 PHE HA H 1 4.695 0.020 . 1 . . . A 18 PHE HA . 17792 1 156 . 1 1 18 18 PHE HB2 H 1 3.334 0.020 . 2 . . . A 18 PHE HB2 . 17792 1 157 . 1 1 18 18 PHE HB3 H 1 3.109 0.020 . 2 . . . A 18 PHE HB3 . 17792 1 158 . 1 1 18 18 PHE HD1 H 1 7.309 0.020 . 1 . . . A 18 PHE HD1 . 17792 1 159 . 1 1 18 18 PHE HD2 H 1 7.309 0.020 . 1 . . . A 18 PHE HD2 . 17792 1 160 . 1 1 18 18 PHE HE1 H 1 7.367 0.020 . 1 . . . A 18 PHE HE1 . 17792 1 161 . 1 1 18 18 PHE HE2 H 1 7.367 0.020 . 1 . . . A 18 PHE HE2 . 17792 1 162 . 1 1 18 18 PHE CA C 13 56.625 0.3 . 1 . . . A 18 PHE CA . 17792 1 163 . 1 1 18 18 PHE CB C 13 35.901 0.3 . 1 . . . A 18 PHE CB . 17792 1 164 . 1 1 18 18 PHE N N 15 119.572 0.3 . 1 . . . A 18 PHE N . 17792 1 165 . 1 1 19 19 CYS H H 1 7.894 0.020 . 1 . . . A 19 CYS H . 17792 1 166 . 1 1 19 19 CYS HA H 1 4.172 0.020 . 1 . . . A 19 CYS HA . 17792 1 167 . 1 1 19 19 CYS HB2 H 1 3.048 0.020 . 1 . . . A 19 CYS HB2 . 17792 1 168 . 1 1 19 19 CYS HB3 H 1 3.048 0.020 . 1 . . . A 19 CYS HB3 . 17792 1 169 . 1 1 19 19 CYS CA C 13 57.371 0.3 . 1 . . . A 19 CYS CA . 17792 1 170 . 1 1 19 19 CYS CB C 13 36.687 0.3 . 1 . . . A 19 CYS CB . 17792 1 171 . 1 1 19 19 CYS N N 15 117.535 0.3 . 1 . . . A 19 CYS N . 17792 1 172 . 1 1 20 20 LYS H H 1 8.115 0.020 . 1 . . . A 20 LYS H . 17792 1 173 . 1 1 20 20 LYS HA H 1 4.458 0.020 . 1 . . . A 20 LYS HA . 17792 1 174 . 1 1 20 20 LYS HB2 H 1 2.044 0.020 . 2 . . . A 20 LYS HB2 . 17792 1 175 . 1 1 20 20 LYS HB3 H 1 1.649 0.020 . 2 . . . A 20 LYS HB3 . 17792 1 176 . 1 1 20 20 LYS HG2 H 1 1.383 0.020 . 2 . . . A 20 LYS HG2 . 17792 1 177 . 1 1 20 20 LYS HG3 H 1 1.301 0.020 . 2 . . . A 20 LYS HG3 . 17792 1 178 . 1 1 20 20 LYS HD2 H 1 1.639 0.020 . 1 . . . A 20 LYS HD2 . 17792 1 179 . 1 1 20 20 LYS HD3 H 1 1.639 0.020 . 1 . . . A 20 LYS HD3 . 17792 1 180 . 1 1 20 20 LYS HE2 H 1 2.973 0.020 . 1 . . . A 20 LYS HE2 . 17792 1 181 . 1 1 20 20 LYS HE3 H 1 2.973 0.020 . 1 . . . A 20 LYS HE3 . 17792 1 182 . 1 1 20 20 LYS HZ1 H 1 7.474 0.020 . 1 . . . A 20 LYS HZ1 . 17792 1 183 . 1 1 20 20 LYS HZ2 H 1 7.474 0.020 . 1 . . . A 20 LYS HZ2 . 17792 1 184 . 1 1 20 20 LYS HZ3 H 1 7.474 0.020 . 1 . . . A 20 LYS HZ3 . 17792 1 185 . 1 1 20 20 LYS CA C 13 52.867 0.3 . 1 . . . A 20 LYS CA . 17792 1 186 . 1 1 20 20 LYS CB C 13 29.268 0.3 . 1 . . . A 20 LYS CB . 17792 1 187 . 1 1 20 20 LYS CG C 13 22.257 0.3 . 1 . . . A 20 LYS CG . 17792 1 188 . 1 1 20 20 LYS CD C 13 26.368 0.3 . 1 . . . A 20 LYS CD . 17792 1 189 . 1 1 20 20 LYS CE C 13 39.468 0.3 . 1 . . . A 20 LYS CE . 17792 1 190 . 1 1 20 20 LYS N N 15 115.591 0.3 . 1 . . . A 20 LYS N . 17792 1 191 . 1 1 21 21 ASP H H 1 7.596 0.020 . 1 . . . A 21 ASP H . 17792 1 192 . 1 1 21 21 ASP HA H 1 4.559 0.020 . 1 . . . A 21 ASP HA . 17792 1 193 . 1 1 21 21 ASP HB2 H 1 2.816 0.020 . 1 . . . A 21 ASP HB2 . 17792 1 194 . 1 1 21 21 ASP HB3 H 1 2.816 0.020 . 1 . . . A 21 ASP HB3 . 17792 1 195 . 1 1 21 21 ASP CA C 13 52.081 0.3 . 1 . . . A 21 ASP CA . 17792 1 196 . 1 1 21 21 ASP CB C 13 38.455 0.3 . 1 . . . A 21 ASP CB . 17792 1 197 . 1 1 21 21 ASP N N 15 121.881 0.3 . 1 . . . A 21 ASP N . 17792 1 198 . 1 1 22 22 SER H H 1 8.792 0.020 . 1 . . . A 22 SER H . 17792 1 199 . 1 1 22 22 SER HA H 1 4.455 0.020 . 1 . . . A 22 SER HA . 17792 1 200 . 1 1 22 22 SER HB2 H 1 4.012 0.020 . 2 . . . A 22 SER HB2 . 17792 1 201 . 1 1 22 22 SER HB3 H 1 3.908 0.020 . 2 . . . A 22 SER HB3 . 17792 1 202 . 1 1 22 22 SER CA C 13 56.233 0.3 . 1 . . . A 22 SER CA . 17792 1 203 . 1 1 22 22 SER CB C 13 61.213 0.3 . 1 . . . A 22 SER CB . 17792 1 204 . 1 1 22 22 SER N N 15 120.435 0.3 . 1 . . . A 22 SER N . 17792 1 205 . 1 1 23 23 GLY H H 1 8.466 0.020 . 1 . . . A 23 GLY H . 17792 1 206 . 1 1 23 23 GLY HA2 H 1 3.985 0.020 . 2 . . . A 23 GLY HA2 . 17792 1 207 . 1 1 23 23 GLY HA3 H 1 4.272 0.020 . 2 . . . A 23 GLY HA3 . 17792 1 208 . 1 1 23 23 GLY CA C 13 41.701 0.3 . 1 . . . A 23 GLY CA . 17792 1 209 . 1 1 23 23 GLY N N 15 110.742 0.3 . 1 . . . A 23 GLY N . 17792 1 210 . 1 1 24 24 ARG H H 1 8.493 0.020 . 1 . . . A 24 ARG H . 17792 1 211 . 1 1 24 24 ARG HA H 1 3.889 0.020 . 1 . . . A 24 ARG HA . 17792 1 212 . 1 1 24 24 ARG HB2 H 1 1.780 0.020 . 1 . . . A 24 ARG HB2 . 17792 1 213 . 1 1 24 24 ARG HB3 H 1 1.780 0.020 . 1 . . . A 24 ARG HB3 . 17792 1 214 . 1 1 24 24 ARG HG2 H 1 1.634 0.020 . 1 . . . A 24 ARG HG2 . 17792 1 215 . 1 1 24 24 ARG HG3 H 1 1.634 0.020 . 1 . . . A 24 ARG HG3 . 17792 1 216 . 1 1 24 24 ARG HD2 H 1 3.178 0.020 . 1 . . . A 24 ARG HD2 . 17792 1 217 . 1 1 24 24 ARG HD3 H 1 3.178 0.020 . 1 . . . A 24 ARG HD3 . 17792 1 218 . 1 1 24 24 ARG HE H 1 7.220 0.020 . 1 . . . A 24 ARG HE . 17792 1 219 . 1 1 24 24 ARG CA C 13 54.760 0.3 . 1 . . . A 24 ARG CA . 17792 1 220 . 1 1 24 24 ARG CG C 13 24.281 0.3 . 1 . . . A 24 ARG CG . 17792 1 221 . 1 1 24 24 ARG CD C 13 40.601 0.3 . 1 . . . A 24 ARG CD . 17792 1 222 . 1 1 24 24 ARG N N 15 119.286 0.3 . 1 . . . A 24 ARG N . 17792 1 223 . 1 1 25 25 ASN H H 1 8.788 0.020 . 1 . . . A 25 ASN H . 17792 1 224 . 1 1 25 25 ASN HA H 1 4.343 0.020 . 1 . . . A 25 ASN HA . 17792 1 225 . 1 1 25 25 ASN HB2 H 1 2.573 0.020 . 2 . . . A 25 ASN HB2 . 17792 1 226 . 1 1 25 25 ASN HB3 H 1 2.243 0.020 . 2 . . . A 25 ASN HB3 . 17792 1 227 . 1 1 25 25 ASN CA C 13 53.132 0.3 . 1 . . . A 25 ASN CA . 17792 1 228 . 1 1 25 25 ASN CB C 13 34.603 0.3 . 1 . . . A 25 ASN CB . 17792 1 229 . 1 1 25 25 ASN N N 15 117.272 0.3 . 1 . . . A 25 ASN N . 17792 1 230 . 1 1 26 26 GLY H H 1 7.876 0.020 . 1 . . . A 26 GLY H . 17792 1 231 . 1 1 26 26 GLY HA2 H 1 4.228 0.020 . 2 . . . A 26 GLY HA2 . 17792 1 232 . 1 1 26 26 GLY HA3 H 1 4.025 0.020 . 2 . . . A 26 GLY HA3 . 17792 1 233 . 1 1 26 26 GLY CA C 13 44.495 0.3 . 1 . . . A 26 GLY CA . 17792 1 234 . 1 1 26 26 GLY N N 15 109.133 0.3 . 1 . . . A 26 GLY N . 17792 1 235 . 1 1 27 27 VAL H H 1 7.706 0.020 . 1 . . . A 27 VAL H . 17792 1 236 . 1 1 27 27 VAL HA H 1 3.452 0.020 . 1 . . . A 27 VAL HA . 17792 1 237 . 1 1 27 27 VAL HB H 1 2.004 0.020 . 1 . . . A 27 VAL HB . 17792 1 238 . 1 1 27 27 VAL HG11 H 1 0.946 0.020 . 1 . . . A 27 VAL HG11 . 17792 1 239 . 1 1 27 27 VAL HG12 H 1 0.946 0.020 . 1 . . . A 27 VAL HG12 . 17792 1 240 . 1 1 27 27 VAL HG13 H 1 0.946 0.020 . 1 . . . A 27 VAL HG13 . 17792 1 241 . 1 1 27 27 VAL HG21 H 1 0.874 0.020 . 1 . . . A 27 VAL HG21 . 17792 1 242 . 1 1 27 27 VAL HG22 H 1 0.874 0.020 . 1 . . . A 27 VAL HG22 . 17792 1 243 . 1 1 27 27 VAL HG23 H 1 0.874 0.020 . 1 . . . A 27 VAL HG23 . 17792 1 244 . 1 1 27 27 VAL CA C 13 63.822 0.3 . 1 . . . A 27 VAL CA . 17792 1 245 . 1 1 27 27 VAL CB C 13 29.230 0.3 . 1 . . . A 27 VAL CB . 17792 1 246 . 1 1 27 27 VAL CG1 C 13 19.719 0.3 . 1 . . . A 27 VAL CG1 . 17792 1 247 . 1 1 27 27 VAL CG2 C 13 18.132 0.3 . 1 . . . A 27 VAL CG2 . 17792 1 248 . 1 1 27 27 VAL N N 15 121.229 0.3 . 1 . . . A 27 VAL N . 17792 1 249 . 1 1 28 28 LYS H H 1 7.570 0.020 . 1 . . . A 28 LYS H . 17792 1 250 . 1 1 28 28 LYS HA H 1 3.996 0.020 . 1 . . . A 28 LYS HA . 17792 1 251 . 1 1 28 28 LYS HB2 H 1 1.784 0.020 . 1 . . . A 28 LYS HB2 . 17792 1 252 . 1 1 28 28 LYS HB3 H 1 1.784 0.020 . 1 . . . A 28 LYS HB3 . 17792 1 253 . 1 1 28 28 LYS HG2 H 1 1.548 0.020 . 2 . . . A 28 LYS HG2 . 17792 1 254 . 1 1 28 28 LYS HG3 H 1 1.435 0.020 . 2 . . . A 28 LYS HG3 . 17792 1 255 . 1 1 28 28 LYS HD2 H 1 1.285 0.020 . 1 . . . A 28 LYS HD2 . 17792 1 256 . 1 1 28 28 LYS HD3 H 1 1.285 0.020 . 1 . . . A 28 LYS HD3 . 17792 1 257 . 1 1 28 28 LYS HE2 H 1 2.799 0.020 . 1 . . . A 28 LYS HE2 . 17792 1 258 . 1 1 28 28 LYS HE3 H 1 2.799 0.020 . 1 . . . A 28 LYS HE3 . 17792 1 259 . 1 1 28 28 LYS HZ1 H 1 7.419 0.020 . 1 . . . A 28 LYS HZ1 . 17792 1 260 . 1 1 28 28 LYS HZ2 H 1 7.419 0.020 . 1 . . . A 28 LYS HZ2 . 17792 1 261 . 1 1 28 28 LYS HZ3 H 1 7.419 0.020 . 1 . . . A 28 LYS HZ3 . 17792 1 262 . 1 1 28 28 LYS CA C 13 56.538 0.3 . 1 . . . A 28 LYS CA . 17792 1 263 . 1 1 28 28 LYS CB C 13 29.581 0.3 . 1 . . . A 28 LYS CB . 17792 1 264 . 1 1 28 28 LYS CG C 13 22.196 0.3 . 1 . . . A 28 LYS CG . 17792 1 265 . 1 1 28 28 LYS CD C 13 26.542 0.3 . 1 . . . A 28 LYS CD . 17792 1 266 . 1 1 28 28 LYS CE C 13 39.125 0.3 . 1 . . . A 28 LYS CE . 17792 1 267 . 1 1 28 28 LYS N N 15 118.992 0.3 . 1 . . . A 28 LYS N . 17792 1 268 . 1 1 29 29 LEU H H 1 7.988 0.020 . 1 . . . A 29 LEU H . 17792 1 269 . 1 1 29 29 LEU HA H 1 3.895 0.020 . 1 . . . A 29 LEU HA . 17792 1 270 . 1 1 29 29 LEU HB2 H 1 1.779 0.020 . 2 . . . A 29 LEU HB2 . 17792 1 271 . 1 1 29 29 LEU HB3 H 1 1.627 0.020 . 2 . . . A 29 LEU HB3 . 17792 1 272 . 1 1 29 29 LEU HG H 1 1.715 0.020 . 1 . . . A 29 LEU HG . 17792 1 273 . 1 1 29 29 LEU HD11 H 1 0.854 0.020 . 1 . . . A 29 LEU HD11 . 17792 1 274 . 1 1 29 29 LEU HD12 H 1 0.854 0.020 . 1 . . . A 29 LEU HD12 . 17792 1 275 . 1 1 29 29 LEU HD13 H 1 0.854 0.020 . 1 . . . A 29 LEU HD13 . 17792 1 276 . 1 1 29 29 LEU HD21 H 1 0.854 0.020 . 1 . . . A 29 LEU HD21 . 17792 1 277 . 1 1 29 29 LEU HD22 H 1 0.854 0.020 . 1 . . . A 29 LEU HD22 . 17792 1 278 . 1 1 29 29 LEU HD23 H 1 0.854 0.020 . 1 . . . A 29 LEU HD23 . 17792 1 279 . 1 1 29 29 LEU CA C 13 56.570 0.3 . 1 . . . A 29 LEU CA . 17792 1 280 . 1 1 29 29 LEU CB C 13 38.736 0.3 . 1 . . . A 29 LEU CB . 17792 1 281 . 1 1 29 29 LEU CG C 13 25.100 0.3 . 1 . . . A 29 LEU CG . 17792 1 282 . 1 1 29 29 LEU CD1 C 13 22.015 0.3 . 1 . . . A 29 LEU CD1 . 17792 1 283 . 1 1 29 29 LEU CD2 C 13 22.883 0.3 . 1 . . . A 29 LEU CD2 . 17792 1 284 . 1 1 29 29 LEU N N 15 121.987 0.3 . 1 . . . A 29 LEU N . 17792 1 285 . 1 1 30 30 ARG H H 1 8.489 0.020 . 1 . . . A 30 ARG H . 17792 1 286 . 1 1 30 30 ARG HA H 1 3.637 0.020 . 1 . . . A 30 ARG HA . 17792 1 287 . 1 1 30 30 ARG HB2 H 1 1.590 0.020 . 2 . . . A 30 ARG HB2 . 17792 1 288 . 1 1 30 30 ARG HB3 H 1 1.903 0.020 . 2 . . . A 30 ARG HB3 . 17792 1 289 . 1 1 30 30 ARG HG2 H 1 2.238 0.020 . 2 . . . A 30 ARG HG2 . 17792 1 290 . 1 1 30 30 ARG HG3 H 1 1.359 0.020 . 2 . . . A 30 ARG HG3 . 17792 1 291 . 1 1 30 30 ARG HD2 H 1 3.091 0.020 . 2 . . . A 30 ARG HD2 . 17792 1 292 . 1 1 30 30 ARG HD3 H 1 3.550 0.020 . 2 . . . A 30 ARG HD3 . 17792 1 293 . 1 1 30 30 ARG HE H 1 7.548 0.020 . 1 . . . A 30 ARG HE . 17792 1 294 . 1 1 30 30 ARG CA C 13 57.969 0.3 . 1 . . . A 30 ARG CA . 17792 1 295 . 1 1 30 30 ARG CB C 13 28.012 0.3 . 1 . . . A 30 ARG CB . 17792 1 296 . 1 1 30 30 ARG CG C 13 27.604 0.3 . 1 . . . A 30 ARG CG . 17792 1 297 . 1 1 30 30 ARG CD C 13 41.157 0.3 . 1 . . . A 30 ARG CD . 17792 1 298 . 1 1 30 30 ARG N N 15 116.858 0.3 . 1 . . . A 30 ARG N . 17792 1 299 . 1 1 31 31 ALA H H 1 7.249 0.020 . 1 . . . A 31 ALA H . 17792 1 300 . 1 1 31 31 ALA HA H 1 4.193 0.020 . 1 . . . A 31 ALA HA . 17792 1 301 . 1 1 31 31 ALA HB1 H 1 1.424 0.020 . 1 . . . A 31 ALA HB1 . 17792 1 302 . 1 1 31 31 ALA HB2 H 1 1.424 0.020 . 1 . . . A 31 ALA HB2 . 17792 1 303 . 1 1 31 31 ALA HB3 H 1 1.424 0.020 . 1 . . . A 31 ALA HB3 . 17792 1 304 . 1 1 31 31 ALA CA C 13 51.444 0.3 . 1 . . . A 31 ALA CA . 17792 1 305 . 1 1 31 31 ALA CB C 13 16.069 0.3 . 1 . . . A 31 ALA CB . 17792 1 306 . 1 1 31 31 ALA N N 15 116.693 0.3 . 1 . . . A 31 ALA N . 17792 1 307 . 1 1 32 32 ASN H H 1 7.780 0.020 . 1 . . . A 32 ASN H . 17792 1 308 . 1 1 32 32 ASN HA H 1 4.839 0.020 . 1 . . . A 32 ASN HA . 17792 1 309 . 1 1 32 32 ASN HB2 H 1 2.776 0.020 . 1 . . . A 32 ASN HB2 . 17792 1 310 . 1 1 32 32 ASN HB3 H 1 2.776 0.020 . 1 . . . A 32 ASN HB3 . 17792 1 311 . 1 1 32 32 ASN CA C 13 52.348 0.3 . 1 . . . A 32 ASN CA . 17792 1 312 . 1 1 32 32 ASN CB C 13 38.116 0.3 . 1 . . . A 32 ASN CB . 17792 1 313 . 1 1 32 32 ASN N N 15 115.164 0.3 . 1 . . . A 32 ASN N . 17792 1 314 . 1 1 33 33 CYS H H 1 8.194 0.020 . 1 . . . A 33 CYS H . 17792 1 315 . 1 1 33 33 CYS HA H 1 5.463 0.020 . 1 . . . A 33 CYS HA . 17792 1 316 . 1 1 33 33 CYS HB2 H 1 3.051 0.020 . 2 . . . A 33 CYS HB2 . 17792 1 317 . 1 1 33 33 CYS HB3 H 1 2.987 0.020 . 2 . . . A 33 CYS HB3 . 17792 1 318 . 1 1 33 33 CYS CA C 13 50.424 0.3 . 1 . . . A 33 CYS CA . 17792 1 319 . 1 1 33 33 CYS CB C 13 35.893 0.3 . 1 . . . A 33 CYS CB . 17792 1 320 . 1 1 33 33 CYS N N 15 121.327 0.3 . 1 . . . A 33 CYS N . 17792 1 321 . 1 1 34 34 LYS H H 1 8.935 0.020 . 1 . . . A 34 LYS H . 17792 1 322 . 1 1 34 34 LYS HA H 1 3.694 0.020 . 1 . . . A 34 LYS HA . 17792 1 323 . 1 1 34 34 LYS HB2 H 1 1.880 0.020 . 2 . . . A 34 LYS HB2 . 17792 1 324 . 1 1 34 34 LYS HB3 H 1 1.717 0.020 . 2 . . . A 34 LYS HB3 . 17792 1 325 . 1 1 34 34 LYS HG2 H 1 1.602 0.020 . 2 . . . A 34 LYS HG2 . 17792 1 326 . 1 1 34 34 LYS HG3 H 1 1.364 0.020 . 2 . . . A 34 LYS HG3 . 17792 1 327 . 1 1 34 34 LYS HD2 H 1 1.740 0.020 . 1 . . . A 34 LYS HD2 . 17792 1 328 . 1 1 34 34 LYS HD3 H 1 1.740 0.020 . 1 . . . A 34 LYS HD3 . 17792 1 329 . 1 1 34 34 LYS HE2 H 1 3.084 0.020 . 1 . . . A 34 LYS HE2 . 17792 1 330 . 1 1 34 34 LYS HE3 H 1 3.084 0.020 . 1 . . . A 34 LYS HE3 . 17792 1 331 . 1 1 34 34 LYS CA C 13 59.162 0.3 . 1 . . . A 34 LYS CA . 17792 1 332 . 1 1 34 34 LYS CB C 13 31.024 0.3 . 1 . . . A 34 LYS CB . 17792 1 333 . 1 1 34 34 LYS CG C 13 24.133 0.3 . 1 . . . A 34 LYS CG . 17792 1 334 . 1 1 34 34 LYS CD C 13 27.221 0.3 . 1 . . . A 34 LYS CD . 17792 1 335 . 1 1 34 34 LYS CE C 13 39.679 0.3 . 1 . . . A 34 LYS CE . 17792 1 336 . 1 1 34 34 LYS N N 15 121.201 0.3 . 1 . . . A 34 LYS N . 17792 1 337 . 1 1 35 35 LYS H H 1 7.471 0.020 . 1 . . . A 35 LYS H . 17792 1 338 . 1 1 35 35 LYS HA H 1 4.103 0.020 . 1 . . . A 35 LYS HA . 17792 1 339 . 1 1 35 35 LYS HB2 H 1 1.327 0.020 . 2 . . . A 35 LYS HB2 . 17792 1 340 . 1 1 35 35 LYS HB3 H 1 1.703 0.020 . 2 . . . A 35 LYS HB3 . 17792 1 341 . 1 1 35 35 LYS HG2 H 1 1.292 0.020 . 1 . . . A 35 LYS HG2 . 17792 1 342 . 1 1 35 35 LYS HG3 H 1 1.292 0.020 . 1 . . . A 35 LYS HG3 . 17792 1 343 . 1 1 35 35 LYS HD2 H 1 1.662 0.020 . 2 . . . A 35 LYS HD2 . 17792 1 344 . 1 1 35 35 LYS HD3 H 1 1.580 0.020 . 2 . . . A 35 LYS HD3 . 17792 1 345 . 1 1 35 35 LYS HE2 H 1 2.939 0.020 . 1 . . . A 35 LYS HE2 . 17792 1 346 . 1 1 35 35 LYS HE3 H 1 2.939 0.020 . 1 . . . A 35 LYS HE3 . 17792 1 347 . 1 1 35 35 LYS HZ1 H 1 7.466 0.020 . 1 . . . A 35 LYS HZ1 . 17792 1 348 . 1 1 35 35 LYS HZ2 H 1 7.466 0.020 . 1 . . . A 35 LYS HZ2 . 17792 1 349 . 1 1 35 35 LYS HZ3 H 1 7.466 0.020 . 1 . . . A 35 LYS HZ3 . 17792 1 350 . 1 1 35 35 LYS CA C 13 56.315 0.3 . 1 . . . A 35 LYS CA . 17792 1 351 . 1 1 35 35 LYS CB C 13 30.038 0.3 . 1 . . . A 35 LYS CB . 17792 1 352 . 1 1 35 35 LYS CG C 13 22.191 0.3 . 1 . . . A 35 LYS CG . 17792 1 353 . 1 1 35 35 LYS CD C 13 26.423 0.3 . 1 . . . A 35 LYS CD . 17792 1 354 . 1 1 35 35 LYS CE C 13 39.593 0.3 . 1 . . . A 35 LYS CE . 17792 1 355 . 1 1 35 35 LYS N N 15 116.997 0.3 . 1 . . . A 35 LYS N . 17792 1 356 . 1 1 36 36 THR H H 1 10.727 0.020 . 1 . . . A 36 THR H . 17792 1 357 . 1 1 36 36 THR HA H 1 3.786 0.020 . 1 . . . A 36 THR HA . 17792 1 358 . 1 1 36 36 THR HB H 1 3.954 0.020 . 1 . . . A 36 THR HB . 17792 1 359 . 1 1 36 36 THR HG21 H 1 1.025 0.020 . 1 . . . A 36 THR HG21 . 17792 1 360 . 1 1 36 36 THR HG22 H 1 1.025 0.020 . 1 . . . A 36 THR HG22 . 17792 1 361 . 1 1 36 36 THR HG23 H 1 1.025 0.020 . 1 . . . A 36 THR HG23 . 17792 1 362 . 1 1 36 36 THR CA C 13 65.454 0.3 . 1 . . . A 36 THR CA . 17792 1 363 . 1 1 36 36 THR CB C 13 65.017 0.3 . 1 . . . A 36 THR CB . 17792 1 364 . 1 1 36 36 THR CG2 C 13 18.812 0.3 . 1 . . . A 36 THR CG2 . 17792 1 365 . 1 1 36 36 THR N N 15 125.069 0.3 . 1 . . . A 36 THR N . 17792 1 366 . 1 1 37 37 CYS H H 1 8.615 0.020 . 1 . . . A 37 CYS H . 17792 1 367 . 1 1 37 37 CYS HA H 1 4.956 0.020 . 1 . . . A 37 CYS HA . 17792 1 368 . 1 1 37 37 CYS HB2 H 1 3.342 0.020 . 2 . . . A 37 CYS HB2 . 17792 1 369 . 1 1 37 37 CYS HB3 H 1 2.703 0.020 . 2 . . . A 37 CYS HB3 . 17792 1 370 . 1 1 37 37 CYS CA C 13 52.837 0.3 . 1 . . . A 37 CYS CA . 17792 1 371 . 1 1 37 37 CYS CB C 13 32.133 0.3 . 1 . . . A 37 CYS CB . 17792 1 372 . 1 1 37 37 CYS N N 15 113.289 0.3 . 1 . . . A 37 CYS N . 17792 1 373 . 1 1 38 38 GLY H H 1 8.025 0.020 . 1 . . . A 38 GLY H . 17792 1 374 . 1 1 38 38 GLY HA2 H 1 4.037 0.020 . 1 . . . A 38 GLY HA2 . 17792 1 375 . 1 1 38 38 GLY HA3 H 1 4.037 0.020 . 1 . . . A 38 GLY HA3 . 17792 1 376 . 1 1 38 38 GLY CA C 13 44.374 0.3 . 1 . . . A 38 GLY CA . 17792 1 377 . 1 1 38 38 GLY N N 15 110.197 0.3 . 1 . . . A 38 GLY N . 17792 1 378 . 1 1 39 39 LEU H H 1 8.603 0.020 . 1 . . . A 39 LEU H . 17792 1 379 . 1 1 39 39 LEU HA H 1 4.432 0.020 . 1 . . . A 39 LEU HA . 17792 1 380 . 1 1 39 39 LEU HB2 H 1 1.700 0.020 . 1 . . . A 39 LEU HB2 . 17792 1 381 . 1 1 39 39 LEU HB3 H 1 1.700 0.020 . 1 . . . A 39 LEU HB3 . 17792 1 382 . 1 1 39 39 LEU HG H 1 1.413 0.020 . 1 . . . A 39 LEU HG . 17792 1 383 . 1 1 39 39 LEU HD11 H 1 0.907 0.020 . 1 . . . A 39 LEU HD11 . 17792 1 384 . 1 1 39 39 LEU HD12 H 1 0.907 0.020 . 1 . . . A 39 LEU HD12 . 17792 1 385 . 1 1 39 39 LEU HD13 H 1 0.907 0.020 . 1 . . . A 39 LEU HD13 . 17792 1 386 . 1 1 39 39 LEU HD21 H 1 0.792 0.020 . 1 . . . A 39 LEU HD21 . 17792 1 387 . 1 1 39 39 LEU HD22 H 1 0.792 0.020 . 1 . . . A 39 LEU HD22 . 17792 1 388 . 1 1 39 39 LEU HD23 H 1 0.792 0.020 . 1 . . . A 39 LEU HD23 . 17792 1 389 . 1 1 39 39 LEU CA C 13 52.036 0.3 . 1 . . . A 39 LEU CA . 17792 1 390 . 1 1 39 39 LEU CB C 13 39.035 0.3 . 1 . . . A 39 LEU CB . 17792 1 391 . 1 1 39 39 LEU CG C 13 24.724 0.3 . 1 . . . A 39 LEU CG . 17792 1 392 . 1 1 39 39 LEU CD1 C 13 23.254 0.3 . 1 . . . A 39 LEU CD1 . 17792 1 393 . 1 1 39 39 LEU CD2 C 13 20.045 0.3 . 1 . . . A 39 LEU CD2 . 17792 1 394 . 1 1 39 39 LEU N N 15 119.421 0.3 . 1 . . . A 39 LEU N . 17792 1 395 . 1 1 40 40 CYS H H 1 7.778 0.020 . 1 . . . A 40 CYS H . 17792 1 396 . 1 1 40 40 CYS HA H 1 4.332 0.020 . 1 . . . A 40 CYS HA . 17792 1 397 . 1 1 40 40 CYS HB2 H 1 3.266 0.020 . 2 . . . A 40 CYS HB2 . 17792 1 398 . 1 1 40 40 CYS HB3 H 1 3.083 0.020 . 2 . . . A 40 CYS HB3 . 17792 1 399 . 1 1 40 40 CYS CA C 13 52.386 0.3 . 1 . . . A 40 CYS CA . 17792 1 400 . 1 1 40 40 CYS CB C 13 36.583 0.3 . 1 . . . A 40 CYS CB . 17792 1 401 . 1 1 40 40 CYS N N 15 121.378 0.3 . 1 . . . A 40 CYS N . 17792 1 stop_ save_