data_30720 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30720 _Entry.Title ; Solution structure of antifungal plant defensin PvD1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-02-03 _Entry.Accession_date 2020-02-03 _Entry.Last_release_date 2020-03-09 _Entry.Original_release_date 2020-03-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.6.0 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30720 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 P. Harvey P. J. . . 30720 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIFUNGAL PROTEIN' . 30720 'antifungal plant defensin' . 30720 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30720 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 118 30720 '15N chemical shifts' 25 30720 '1H chemical shifts' 293 30720 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 . . 2021-10-08 2020-02-03 update BMRB 'update entry citation' 30720 1 . . 2020-08-21 2020-02-03 original author 'original release' 30720 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6VPN . 30720 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30720 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32787086 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Synthesis, structure, and activity of the antifungal plant defensin PvD1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full 'Journal of medicinal chemistry' _Citation.Journal_volume 63 _Citation.Journal_issue 17 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4804 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 9391 _Citation.Page_last 9402 _Citation.Year 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Julia Skalska J. . . . 30720 1 2 Vitor Andrade V. M. . . 30720 1 3 Gabrielle Cena G. L. . . 30720 1 4 Peta Harvey P. J. . . 30720 1 5 'Diana Maria Diez' Gaspar . . . . 30720 1 6 Erica Mello E. O. . . 30720 1 7 Sonia 'Troeira Henriques' S. . . . 30720 1 8 Javier Valle J. . . . 30720 1 9 Valdirene Gomes V. . . . 30720 1 10 Katia Conceicao K. . . . 30720 1 11 Miguel Castanho . . . . 30720 1 12 David Andreu D. . . . 30720 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30720 _Assembly.ID 1 _Assembly.Name 'Knot1 domain-containing protein' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30720 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30720 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Knot1 domain-containing protein' _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 ; KTCENLADTYKGPCFTTGSC DDHCKNKEHLRSGRCRDDFR CWCTKNC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 47 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method nat _Entity.Parent_entity_ID 1 _Entity.Fragment 'UNP Residues 29-75' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5459.170 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . LYS . 30720 1 2 . THR . 30720 1 3 . CYS . 30720 1 4 . GLU . 30720 1 5 . ASN . 30720 1 6 . LEU . 30720 1 7 . ALA . 30720 1 8 . ASP . 30720 1 9 . THR . 30720 1 10 . TYR . 30720 1 11 . LYS . 30720 1 12 . GLY . 30720 1 13 . PRO . 30720 1 14 . CYS . 30720 1 15 . PHE . 30720 1 16 . THR . 30720 1 17 . THR . 30720 1 18 . GLY . 30720 1 19 . SER . 30720 1 20 . CYS . 30720 1 21 . ASP . 30720 1 22 . ASP . 30720 1 23 . HIS . 30720 1 24 . CYS . 30720 1 25 . LYS . 30720 1 26 . ASN . 30720 1 27 . LYS . 30720 1 28 . GLU . 30720 1 29 . HIS . 30720 1 30 . LEU . 30720 1 31 . ARG . 30720 1 32 . SER . 30720 1 33 . GLY . 30720 1 34 . ARG . 30720 1 35 . CYS . 30720 1 36 . ARG . 30720 1 37 . ASP . 30720 1 38 . ASP . 30720 1 39 . PHE . 30720 1 40 . ARG . 30720 1 41 . CYS . 30720 1 42 . TRP . 30720 1 43 . CYS . 30720 1 44 . THR . 30720 1 45 . LYS . 30720 1 46 . ASN . 30720 1 47 . CYS . 30720 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 . LYS 1 1 30720 1 . THR 2 2 30720 1 . CYS 3 3 30720 1 . GLU 4 4 30720 1 . ASN 5 5 30720 1 . LEU 6 6 30720 1 . ALA 7 7 30720 1 . ASP 8 8 30720 1 . THR 9 9 30720 1 . TYR 10 10 30720 1 . LYS 11 11 30720 1 . GLY 12 12 30720 1 . PRO 13 13 30720 1 . CYS 14 14 30720 1 . PHE 15 15 30720 1 . THR 16 16 30720 1 . THR 17 17 30720 1 . GLY 18 18 30720 1 . SER 19 19 30720 1 . CYS 20 20 30720 1 . ASP 21 21 30720 1 . ASP 22 22 30720 1 . HIS 23 23 30720 1 . CYS 24 24 30720 1 . LYS 25 25 30720 1 . ASN 26 26 30720 1 . LYS 27 27 30720 1 . GLU 28 28 30720 1 . HIS 29 29 30720 1 . LEU 30 30 30720 1 . ARG 31 31 30720 1 . SER 32 32 30720 1 . GLY 33 33 30720 1 . ARG 34 34 30720 1 . CYS 35 35 30720 1 . ARG 36 36 30720 1 . ASP 37 37 30720 1 . ASP 38 38 30720 1 . PHE 39 39 30720 1 . ARG 40 40 30720 1 . CYS 41 41 30720 1 . TRP 42 42 30720 1 . CYS 43 43 30720 1 . THR 44 44 30720 1 . LYS 45 45 30720 1 . ASN 46 46 30720 1 . CYS 47 47 30720 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 30720 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 3885 organism . 'Phaseolus vulgaris' 'Kidney bean' . . Eukaryota Viridiplantae Phaseolus vulgaris . . . . . . . . . . . . . 30720 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 30720 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . . . . . . . . . . . . . . . . . . 30720 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30720 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM NA PvD1, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PvD1 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM . . . . 30720 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30720 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM NA PvD1, 100% D2O' _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 PvD1 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM . . . . 30720 2 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 30720 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 3.5 . pH 30720 1 pressure 1 . atm 30720 1 temperature 298 . K 30720 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30720 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30720 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30720 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30720 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30720 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30720 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30720 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30720 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30720 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30720 _Software.ID 4 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30720 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30720 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30720 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30720 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 600 . . . 30720 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 30720 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30720 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30720 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30720 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30720 1 5 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30720 1 6 '2D 1H-1H ECOSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30720 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30720 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbons' . . . . ppm 0.0 internal direct 0.251449530 . . . . . 30720 1 H 1 DSS protons . . . . ppm 0.0 internal direct 1.0 . . . . . 30720 1 N 15 DSS protons . . . . ppm 0.0 internal indirect 0.101329118 . . . . . 30720 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30720 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 30720 1 2 '2D 1H-1H NOESY' . . . 30720 1 3 '2D 1H-15N HSQC' . . . 30720 1 4 '2D 1H-1H NOESY' . . . 30720 1 5 '2D 1H-13C HSQC aliphatic' . . . 30720 1 6 '2D 1H-1H ECOSY' . . . 30720 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 LYS HA H 1 4.167 0.002 . 1 . . . . A 1 LYS HA . 30720 1 2 . 1 . 1 1 1 LYS HB2 H 1 1.980 0.003 . 2 . . . . A 1 LYS HB2 . 30720 1 3 . 1 . 1 1 1 LYS HB3 H 1 1.980 0.003 . 2 . . . . A 1 LYS HB3 . 30720 1 4 . 1 . 1 1 1 LYS HG2 H 1 1.510 0.001 . 2 . . . . A 1 LYS HG2 . 30720 1 5 . 1 . 1 1 1 LYS HG3 H 1 1.510 0.001 . 2 . . . . A 1 LYS HG3 . 30720 1 6 . 1 . 1 1 1 LYS HD2 H 1 1.722 0.000 . 2 . . . . A 1 LYS HD2 . 30720 1 7 . 1 . 1 1 1 LYS HD3 H 1 1.722 0.000 . 2 . . . . A 1 LYS HD3 . 30720 1 8 . 1 . 1 1 1 LYS HE2 H 1 3.020 0.001 . 2 . . . . A 1 LYS HE2 . 30720 1 9 . 1 . 1 1 1 LYS HE3 H 1 3.020 0.001 . 2 . . . . A 1 LYS HE3 . 30720 1 10 . 1 . 1 1 1 LYS HZ1 H 1 7.560 0.001 . 1 . . . . A 1 LYS HZ1 . 30720 1 11 . 1 . 1 1 1 LYS HZ2 H 1 7.560 0.001 . 1 . . . . A 1 LYS HZ2 . 30720 1 12 . 1 . 1 1 1 LYS HZ3 H 1 7.560 0.001 . 1 . . . . A 1 LYS HZ3 . 30720 1 13 . 1 . 1 1 1 LYS CA C 13 55.884 0.000 . 1 . . . . A 1 LYS CA . 30720 1 14 . 1 . 1 1 1 LYS CB C 13 33.301 0.000 . 1 . . . . A 1 LYS CB . 30720 1 15 . 1 . 1 1 1 LYS CG C 13 24.355 0.000 . 1 . . . . A 1 LYS CG . 30720 1 16 . 1 . 1 1 1 LYS CD C 13 29.300 0.000 . 1 . . . . A 1 LYS CD . 30720 1 17 . 1 . 1 2 2 THR H H 1 8.537 0.002 . 1 . . . . A 2 THR H . 30720 1 18 . 1 . 1 2 2 THR HA H 1 5.157 0.007 . 1 . . . . A 2 THR HA . 30720 1 19 . 1 . 1 2 2 THR HB H 1 4.078 0.003 . 1 . . . . A 2 THR HB . 30720 1 20 . 1 . 1 2 2 THR HG21 H 1 1.093 0.003 . 0 . . . . A 2 THR HG21 . 30720 1 21 . 1 . 1 2 2 THR HG22 H 1 1.093 0.003 . 0 . . . . A 2 THR HG22 . 30720 1 22 . 1 . 1 2 2 THR HG23 H 1 1.093 0.003 . 0 . . . . A 2 THR HG23 . 30720 1 23 . 1 . 1 2 2 THR CA C 13 60.985 0.000 . 1 . . . . A 2 THR CA . 30720 1 24 . 1 . 1 2 2 THR CB C 13 69.663 0.000 . 1 . . . . A 2 THR CB . 30720 1 25 . 1 . 1 2 2 THR CG2 C 13 21.403 0.000 . 1 . . . . A 2 THR CG2 . 30720 1 26 . 1 . 1 2 2 THR N N 15 114.708 0.000 . 1 . . . . A 2 THR N . 30720 1 27 . 1 . 1 3 3 CYS H H 1 9.039 0.003 . 1 . . . . A 3 CYS H . 30720 1 28 . 1 . 1 3 3 CYS HA H 1 5.076 0.003 . 1 . . . . A 3 CYS HA . 30720 1 29 . 1 . 1 3 3 CYS HB2 H 1 2.996 0.005 . 2 . . . . A 3 CYS HB2 . 30720 1 30 . 1 . 1 3 3 CYS HB3 H 1 2.825 0.005 . 2 . . . . A 3 CYS HB3 . 30720 1 31 . 1 . 1 3 3 CYS CA C 13 58.011 0.000 . 1 . . . . A 3 CYS CA . 30720 1 32 . 1 . 1 3 3 CYS CB C 13 40.305 0.053 . 1 . . . . A 3 CYS CB . 30720 1 33 . 1 . 1 3 3 CYS N N 15 120.438 0.000 . 1 . . . . A 3 CYS N . 30720 1 34 . 1 . 1 4 4 GLU H H 1 8.695 0.002 . 1 . . . . A 4 GLU H . 30720 1 35 . 1 . 1 4 4 GLU HA H 1 5.534 0.002 . 1 . . . . A 4 GLU HA . 30720 1 36 . 1 . 1 4 4 GLU HB2 H 1 2.065 0.002 . 2 . . . . A 4 GLU HB2 . 30720 1 37 . 1 . 1 4 4 GLU HB3 H 1 1.811 0.004 . 2 . . . . A 4 GLU HB3 . 30720 1 38 . 1 . 1 4 4 GLU HG2 H 1 2.287 0.004 . 2 . . . . A 4 GLU HG2 . 30720 1 39 . 1 . 1 4 4 GLU HG3 H 1 2.216 0.003 . 2 . . . . A 4 GLU HG3 . 30720 1 40 . 1 . 1 4 4 GLU CA C 13 54.953 0.000 . 1 . . . . A 4 GLU CA . 30720 1 41 . 1 . 1 4 4 GLU CB C 13 32.676 0.021 . 1 . . . . A 4 GLU CB . 30720 1 42 . 1 . 1 4 4 GLU CG C 13 37.702 0.034 . 1 . . . . A 4 GLU CG . 30720 1 43 . 1 . 1 4 4 GLU N N 15 122.784 0.000 . 1 . . . . A 4 GLU N . 30720 1 44 . 1 . 1 5 5 ASN H H 1 9.146 0.003 . 1 . . . . A 5 ASN H . 30720 1 45 . 1 . 1 5 5 ASN HA H 1 5.270 0.002 . 1 . . . . A 5 ASN HA . 30720 1 46 . 1 . 1 5 5 ASN HB2 H 1 2.714 0.003 . 2 . . . . A 5 ASN HB2 . 30720 1 47 . 1 . 1 5 5 ASN HB3 H 1 2.538 0.003 . 2 . . . . A 5 ASN HB3 . 30720 1 48 . 1 . 1 5 5 ASN HD21 H 1 7.696 0.003 . 2 . . . . A 5 ASN HD21 . 30720 1 49 . 1 . 1 5 5 ASN HD22 H 1 6.804 0.006 . 2 . . . . A 5 ASN HD22 . 30720 1 50 . 1 . 1 5 5 ASN CA C 13 52.233 0.000 . 1 . . . . A 5 ASN CA . 30720 1 51 . 1 . 1 5 5 ASN CB C 13 43.431 0.010 . 1 . . . . A 5 ASN CB . 30720 1 52 . 1 . 1 5 5 ASN N N 15 122.064 0.000 . 1 . . . . A 5 ASN N . 30720 1 53 . 1 . 1 5 5 ASN ND2 N 15 112.080 0.004 . 1 . . . . A 5 ASN ND2 . 30720 1 54 . 1 . 1 6 6 LEU H H 1 8.230 0.002 . 1 . . . . A 6 LEU H . 30720 1 55 . 1 . 1 6 6 LEU HA H 1 3.076 0.002 . 1 . . . . A 6 LEU HA . 30720 1 56 . 1 . 1 6 6 LEU HB2 H 1 0.973 0.004 . 2 . . . . A 6 LEU HB2 . 30720 1 57 . 1 . 1 6 6 LEU HB3 H 1 0.842 0.007 . 2 . . . . A 6 LEU HB3 . 30720 1 58 . 1 . 1 6 6 LEU HG H 1 0.219 0.002 . 1 . . . . A 6 LEU HG . 30720 1 59 . 1 . 1 6 6 LEU HD11 H 1 0.438 0.001 . 0 . . . . A 6 LEU HD11 . 30720 1 60 . 1 . 1 6 6 LEU HD12 H 1 0.438 0.001 . 0 . . . . A 6 LEU HD12 . 30720 1 61 . 1 . 1 6 6 LEU HD13 H 1 0.438 0.001 . 0 . . . . A 6 LEU HD13 . 30720 1 62 . 1 . 1 6 6 LEU HD21 H 1 0.026 0.004 . 0 . . . . A 6 LEU HD21 . 30720 1 63 . 1 . 1 6 6 LEU HD22 H 1 0.026 0.004 . 0 . . . . A 6 LEU HD22 . 30720 1 64 . 1 . 1 6 6 LEU HD23 H 1 0.026 0.004 . 0 . . . . A 6 LEU HD23 . 30720 1 65 . 1 . 1 6 6 LEU CA C 13 55.891 0.000 . 1 . . . . A 6 LEU CA . 30720 1 66 . 1 . 1 6 6 LEU CB C 13 42.210 0.026 . 1 . . . . A 6 LEU CB . 30720 1 67 . 1 . 1 6 6 LEU CG C 13 26.558 0.000 . 1 . . . . A 6 LEU CG . 30720 1 68 . 1 . 1 6 6 LEU CD1 C 13 24.647 0.000 . 2 . . . . A 6 LEU CD1 . 30720 1 69 . 1 . 1 6 6 LEU CD2 C 13 24.237 0.000 . 2 . . . . A 6 LEU CD2 . 30720 1 70 . 1 . 1 7 7 ALA H H 1 8.591 0.001 . 1 . . . . A 7 ALA H . 30720 1 71 . 1 . 1 7 7 ALA HA H 1 4.427 0.004 . 1 . . . . A 7 ALA HA . 30720 1 72 . 1 . 1 7 7 ALA HB1 H 1 1.298 0.007 . 0 . . . . A 7 ALA HB1 . 30720 1 73 . 1 . 1 7 7 ALA HB2 H 1 1.298 0.007 . 0 . . . . A 7 ALA HB2 . 30720 1 74 . 1 . 1 7 7 ALA HB3 H 1 1.298 0.007 . 0 . . . . A 7 ALA HB3 . 30720 1 75 . 1 . 1 7 7 ALA CA C 13 51.683 0.000 . 1 . . . . A 7 ALA CA . 30720 1 76 . 1 . 1 7 7 ALA CB C 13 19.538 0.000 . 1 . . . . A 7 ALA CB . 30720 1 77 . 1 . 1 8 8 ASP H H 1 9.151 0.002 . 1 . . . . A 8 ASP H . 30720 1 78 . 1 . 1 8 8 ASP HA H 1 4.505 0.003 . 1 . . . . A 8 ASP HA . 30720 1 79 . 1 . 1 8 8 ASP HB2 H 1 2.734 0.006 . 2 . . . . A 8 ASP HB2 . 30720 1 80 . 1 . 1 8 8 ASP HB3 H 1 2.734 0.006 . 2 . . . . A 8 ASP HB3 . 30720 1 81 . 1 . 1 8 8 ASP CA C 13 56.121 0.000 . 1 . . . . A 8 ASP CA . 30720 1 82 . 1 . 1 8 8 ASP CB C 13 41.000 0.000 . 1 . . . . A 8 ASP CB . 30720 1 83 . 1 . 1 8 8 ASP N N 15 124.794 0.000 . 1 . . . . A 8 ASP N . 30720 1 84 . 1 . 1 9 9 THR H H 1 8.175 0.002 . 1 . . . . A 9 THR H . 30720 1 85 . 1 . 1 9 9 THR HA H 1 4.354 0.002 . 1 . . . . A 9 THR HA . 30720 1 86 . 1 . 1 9 9 THR HB H 1 4.585 0.003 . 1 . . . . A 9 THR HB . 30720 1 87 . 1 . 1 9 9 THR HG21 H 1 1.156 0.003 . 0 . . . . A 9 THR HG21 . 30720 1 88 . 1 . 1 9 9 THR HG22 H 1 1.156 0.003 . 0 . . . . A 9 THR HG22 . 30720 1 89 . 1 . 1 9 9 THR HG23 H 1 1.156 0.003 . 0 . . . . A 9 THR HG23 . 30720 1 90 . 1 . 1 9 9 THR CA C 13 60.995 0.000 . 1 . . . . A 9 THR CA . 30720 1 91 . 1 . 1 9 9 THR CB C 13 69.138 0.006 . 1 . . . . A 9 THR CB . 30720 1 92 . 1 . 1 9 9 THR CG2 C 13 21.953 0.000 . 1 . . . . A 9 THR CG2 . 30720 1 93 . 1 . 1 10 10 TYR H H 1 7.041 0.002 . 1 . . . . A 10 TYR H . 30720 1 94 . 1 . 1 10 10 TYR HA H 1 3.674 0.003 . 1 . . . . A 10 TYR HA . 30720 1 95 . 1 . 1 10 10 TYR HB2 H 1 2.815 0.001 . 2 . . . . A 10 TYR HB2 . 30720 1 96 . 1 . 1 10 10 TYR HB3 H 1 1.590 0.002 . 2 . . . . A 10 TYR HB3 . 30720 1 97 . 1 . 1 10 10 TYR HD1 H 1 6.625 0.003 . 3 . . . . A 10 TYR HD1 . 30720 1 98 . 1 . 1 10 10 TYR HD2 H 1 6.625 0.003 . 3 . . . . A 10 TYR HD2 . 30720 1 99 . 1 . 1 10 10 TYR HE1 H 1 6.424 0.002 . 3 . . . . A 10 TYR HE1 . 30720 1 100 . 1 . 1 10 10 TYR HE2 H 1 6.424 0.002 . 3 . . . . A 10 TYR HE2 . 30720 1 101 . 1 . 1 10 10 TYR CA C 13 58.647 0.000 . 1 . . . . A 10 TYR CA . 30720 1 102 . 1 . 1 10 10 TYR CB C 13 38.930 0.011 . 1 . . . . A 10 TYR CB . 30720 1 103 . 1 . 1 11 11 LYS H H 1 7.946 0.003 . 1 . . . . A 11 LYS H . 30720 1 104 . 1 . 1 11 11 LYS HA H 1 4.316 0.003 . 1 . . . . A 11 LYS HA . 30720 1 105 . 1 . 1 11 11 LYS HB2 H 1 1.600 0.022 . 2 . . . . A 11 LYS HB2 . 30720 1 106 . 1 . 1 11 11 LYS HB3 H 1 1.551 0.012 . 2 . . . . A 11 LYS HB3 . 30720 1 107 . 1 . 1 11 11 LYS HG2 H 1 1.328 0.006 . 2 . . . . A 11 LYS HG2 . 30720 1 108 . 1 . 1 11 11 LYS HG3 H 1 1.227 0.002 . 2 . . . . A 11 LYS HG3 . 30720 1 109 . 1 . 1 11 11 LYS HD2 H 1 1.570 0.005 . 2 . . . . A 11 LYS HD2 . 30720 1 110 . 1 . 1 11 11 LYS HD3 H 1 1.570 0.005 . 2 . . . . A 11 LYS HD3 . 30720 1 111 . 1 . 1 11 11 LYS HE2 H 1 2.935 0.007 . 2 . . . . A 11 LYS HE2 . 30720 1 112 . 1 . 1 11 11 LYS HE3 H 1 2.935 0.007 . 2 . . . . A 11 LYS HE3 . 30720 1 113 . 1 . 1 11 11 LYS HZ1 H 1 7.476 0.002 . 1 . . . . A 11 LYS HZ1 . 30720 1 114 . 1 . 1 11 11 LYS HZ2 H 1 7.476 0.002 . 1 . . . . A 11 LYS HZ2 . 30720 1 115 . 1 . 1 11 11 LYS HZ3 H 1 7.476 0.002 . 1 . . . . A 11 LYS HZ3 . 30720 1 116 . 1 . 1 11 11 LYS CA C 13 57.389 0.000 . 1 . . . . A 11 LYS CA . 30720 1 117 . 1 . 1 11 11 LYS CB C 13 33.246 0.050 . 1 . . . . A 11 LYS CB . 30720 1 118 . 1 . 1 11 11 LYS CG C 13 24.462 0.000 . 1 . . . . A 11 LYS CG . 30720 1 119 . 1 . 1 11 11 LYS CD C 13 28.655 0.000 . 1 . . . . A 11 LYS CD . 30720 1 120 . 1 . 1 11 11 LYS CE C 13 41.839 0.000 . 1 . . . . A 11 LYS CE . 30720 1 121 . 1 . 1 11 11 LYS N N 15 129.964 0.000 . 1 . . . . A 11 LYS N . 30720 1 122 . 1 . 1 12 12 GLY H H 1 8.281 0.005 . 1 . . . . A 12 GLY H . 30720 1 123 . 1 . 1 12 12 GLY HA2 H 1 4.124 0.002 . 2 . . . . A 12 GLY HA2 . 30720 1 124 . 1 . 1 12 12 GLY HA3 H 1 3.871 0.005 . 2 . . . . A 12 GLY HA3 . 30720 1 125 . 1 . 1 12 12 GLY CA C 13 44.267 0.011 . 1 . . . . A 12 GLY CA . 30720 1 126 . 1 . 1 12 12 GLY N N 15 111.854 0.000 . 1 . . . . A 12 GLY N . 30720 1 127 . 1 . 1 13 13 PRO HA H 1 4.399 0.002 . 1 . . . . A 13 PRO HA . 30720 1 128 . 1 . 1 13 13 PRO HB2 H 1 1.944 0.001 . 2 . . . . A 13 PRO HB2 . 30720 1 129 . 1 . 1 13 13 PRO HB3 H 1 1.049 0.003 . 2 . . . . A 13 PRO HB3 . 30720 1 130 . 1 . 1 13 13 PRO HG2 H 1 1.945 0.001 . 2 . . . . A 13 PRO HG2 . 30720 1 131 . 1 . 1 13 13 PRO HG3 H 1 1.945 0.001 . 2 . . . . A 13 PRO HG3 . 30720 1 132 . 1 . 1 13 13 PRO HD2 H 1 3.551 0.001 . 2 . . . . A 13 PRO HD2 . 30720 1 133 . 1 . 1 13 13 PRO HD3 H 1 3.551 0.001 . 2 . . . . A 13 PRO HD3 . 30720 1 134 . 1 . 1 13 13 PRO CA C 13 62.504 0.000 . 1 . . . . A 13 PRO CA . 30720 1 135 . 1 . 1 13 13 PRO CB C 13 31.706 0.005 . 1 . . . . A 13 PRO CB . 30720 1 136 . 1 . 1 13 13 PRO CG C 13 27.656 0.000 . 1 . . . . A 13 PRO CG . 30720 1 137 . 1 . 1 13 13 PRO CD C 13 49.227 0.000 . 1 . . . . A 13 PRO CD . 30720 1 138 . 1 . 1 14 14 CYS H H 1 8.221 0.001 . 1 . . . . A 14 CYS H . 30720 1 139 . 1 . 1 14 14 CYS HA H 1 4.746 0.009 . 1 . . . . A 14 CYS HA . 30720 1 140 . 1 . 1 14 14 CYS HB2 H 1 3.020 0.004 . 2 . . . . A 14 CYS HB2 . 30720 1 141 . 1 . 1 14 14 CYS HB3 H 1 1.848 0.004 . 2 . . . . A 14 CYS HB3 . 30720 1 142 . 1 . 1 14 14 CYS CA C 13 56.390 0.000 . 1 . . . . A 14 CYS CA . 30720 1 143 . 1 . 1 14 14 CYS CB C 13 33.422 0.047 . 1 . . . . A 14 CYS CB . 30720 1 144 . 1 . 1 15 15 PHE H H 1 8.659 0.002 . 1 . . . . A 15 PHE H . 30720 1 145 . 1 . 1 15 15 PHE HA H 1 5.016 0.002 . 1 . . . . A 15 PHE HA . 30720 1 146 . 1 . 1 15 15 PHE HB2 H 1 3.365 0.007 . 2 . . . . A 15 PHE HB2 . 30720 1 147 . 1 . 1 15 15 PHE HB3 H 1 3.039 0.005 . 2 . . . . A 15 PHE HB3 . 30720 1 148 . 1 . 1 15 15 PHE HD1 H 1 7.328 0.001 . 3 . . . . A 15 PHE HD1 . 30720 1 149 . 1 . 1 15 15 PHE HD2 H 1 7.328 0.001 . 3 . . . . A 15 PHE HD2 . 30720 1 150 . 1 . 1 15 15 PHE HE1 H 1 7.167 0.000 . 3 . . . . A 15 PHE HE1 . 30720 1 151 . 1 . 1 15 15 PHE HE2 H 1 7.167 0.000 . 3 . . . . A 15 PHE HE2 . 30720 1 152 . 1 . 1 15 15 PHE CA C 13 57.886 0.000 . 1 . . . . A 15 PHE CA . 30720 1 153 . 1 . 1 15 15 PHE CB C 13 40.958 0.004 . 1 . . . . A 15 PHE CB . 30720 1 154 . 1 . 1 16 16 THR H H 1 8.050 0.004 . 1 . . . . A 16 THR H . 30720 1 155 . 1 . 1 16 16 THR HA H 1 4.749 0.005 . 1 . . . . A 16 THR HA . 30720 1 156 . 1 . 1 16 16 THR HB H 1 4.330 0.005 . 1 . . . . A 16 THR HB . 30720 1 157 . 1 . 1 16 16 THR HG21 H 1 1.324 0.001 . 0 . . . . A 16 THR HG21 . 30720 1 158 . 1 . 1 16 16 THR HG22 H 1 1.324 0.001 . 0 . . . . A 16 THR HG22 . 30720 1 159 . 1 . 1 16 16 THR HG23 H 1 1.324 0.001 . 0 . . . . A 16 THR HG23 . 30720 1 160 . 1 . 1 16 16 THR CA C 13 59.446 0.000 . 1 . . . . A 16 THR CA . 30720 1 161 . 1 . 1 16 16 THR CB C 13 70.230 0.000 . 1 . . . . A 16 THR CB . 30720 1 162 . 1 . 1 16 16 THR CG2 C 13 22.095 0.000 . 1 . . . . A 16 THR CG2 . 30720 1 163 . 1 . 1 17 17 THR H H 1 9.322 0.002 . 1 . . . . A 17 THR H . 30720 1 164 . 1 . 1 17 17 THR HA H 1 4.240 0.004 . 1 . . . . A 17 THR HA . 30720 1 165 . 1 . 1 17 17 THR HB H 1 4.243 0.006 . 1 . . . . A 17 THR HB . 30720 1 166 . 1 . 1 17 17 THR HG21 H 1 1.436 0.000 . 0 . . . . A 17 THR HG21 . 30720 1 167 . 1 . 1 17 17 THR HG22 H 1 1.436 0.000 . 0 . . . . A 17 THR HG22 . 30720 1 168 . 1 . 1 17 17 THR HG23 H 1 1.436 0.000 . 0 . . . . A 17 THR HG23 . 30720 1 169 . 1 . 1 17 17 THR CA C 13 67.397 0.000 . 1 . . . . A 17 THR CA . 30720 1 170 . 1 . 1 17 17 THR CB C 13 69.355 0.000 . 1 . . . . A 17 THR CB . 30720 1 171 . 1 . 1 17 17 THR CG2 C 13 21.971 0.000 . 1 . . . . A 17 THR CG2 . 30720 1 172 . 1 . 1 17 17 THR N N 15 127.803 0.000 . 1 . . . . A 17 THR N . 30720 1 173 . 1 . 1 18 18 GLY H H 1 9.210 0.001 . 1 . . . . A 18 GLY H . 30720 1 174 . 1 . 1 18 18 GLY HA2 H 1 4.046 0.002 . 2 . . . . A 18 GLY HA2 . 30720 1 175 . 1 . 1 18 18 GLY HA3 H 1 3.969 0.004 . 2 . . . . A 18 GLY HA3 . 30720 1 176 . 1 . 1 18 18 GLY CA C 13 47.417 0.012 . 1 . . . . A 18 GLY CA . 30720 1 177 . 1 . 1 18 18 GLY N N 15 109.666 0.000 . 1 . . . . A 18 GLY N . 30720 1 178 . 1 . 1 19 19 SER H H 1 7.532 0.004 . 1 . . . . A 19 SER H . 30720 1 179 . 1 . 1 19 19 SER HA H 1 4.575 0.004 . 1 . . . . A 19 SER HA . 30720 1 180 . 1 . 1 19 19 SER HB2 H 1 4.231 0.001 . 2 . . . . A 19 SER HB2 . 30720 1 181 . 1 . 1 19 19 SER HB3 H 1 4.231 0.001 . 2 . . . . A 19 SER HB3 . 30720 1 182 . 1 . 1 19 19 SER CA C 13 60.798 0.000 . 1 . . . . A 19 SER CA . 30720 1 183 . 1 . 1 19 19 SER CB C 13 62.612 0.000 . 1 . . . . A 19 SER CB . 30720 1 184 . 1 . 1 19 19 SER N N 15 115.361 0.000 . 1 . . . . A 19 SER N . 30720 1 185 . 1 . 1 20 20 CYS H H 1 7.300 0.002 . 1 . . . . A 20 CYS H . 30720 1 186 . 1 . 1 20 20 CYS HA H 1 4.493 0.003 . 1 . . . . A 20 CYS HA . 30720 1 187 . 1 . 1 20 20 CYS HB2 H 1 2.927 0.004 . 2 . . . . A 20 CYS HB2 . 30720 1 188 . 1 . 1 20 20 CYS HB3 H 1 2.607 0.002 . 2 . . . . A 20 CYS HB3 . 30720 1 189 . 1 . 1 20 20 CYS CA C 13 56.850 0.000 . 1 . . . . A 20 CYS CA . 30720 1 190 . 1 . 1 20 20 CYS CB C 13 36.565 0.041 . 1 . . . . A 20 CYS CB . 30720 1 191 . 1 . 1 21 21 ASP H H 1 9.031 0.001 . 1 . . . . A 21 ASP H . 30720 1 192 . 1 . 1 21 21 ASP HA H 1 4.102 0.004 . 1 . . . . A 21 ASP HA . 30720 1 193 . 1 . 1 21 21 ASP HB2 H 1 3.048 0.002 . 2 . . . . A 21 ASP HB2 . 30720 1 194 . 1 . 1 21 21 ASP HB3 H 1 2.766 0.009 . 2 . . . . A 21 ASP HB3 . 30720 1 195 . 1 . 1 21 21 ASP CA C 13 58.875 0.000 . 1 . . . . A 21 ASP CA . 30720 1 196 . 1 . 1 21 21 ASP CB C 13 41.974 0.000 . 1 . . . . A 21 ASP CB . 30720 1 197 . 1 . 1 21 21 ASP N N 15 122.393 0.000 . 1 . . . . A 21 ASP N . 30720 1 198 . 1 . 1 22 22 ASP H H 1 8.233 0.001 . 1 . . . . A 22 ASP H . 30720 1 199 . 1 . 1 22 22 ASP HA H 1 4.319 0.003 . 1 . . . . A 22 ASP HA . 30720 1 200 . 1 . 1 22 22 ASP HB2 H 1 2.953 0.004 . 2 . . . . A 22 ASP HB2 . 30720 1 201 . 1 . 1 22 22 ASP HB3 H 1 2.851 0.006 . 2 . . . . A 22 ASP HB3 . 30720 1 202 . 1 . 1 22 22 ASP CA C 13 55.643 0.000 . 1 . . . . A 22 ASP CA . 30720 1 203 . 1 . 1 22 22 ASP CB C 13 41.363 0.017 . 1 . . . . A 22 ASP CB . 30720 1 204 . 1 . 1 23 23 HIS H H 1 8.000 0.002 . 1 . . . . A 23 HIS H . 30720 1 205 . 1 . 1 23 23 HIS HA H 1 4.183 0.005 . 1 . . . . A 23 HIS HA . 30720 1 206 . 1 . 1 23 23 HIS HB2 H 1 3.751 0.005 . 2 . . . . A 23 HIS HB2 . 30720 1 207 . 1 . 1 23 23 HIS HB3 H 1 3.618 0.002 . 2 . . . . A 23 HIS HB3 . 30720 1 208 . 1 . 1 23 23 HIS HD2 H 1 6.833 0.003 . 1 . . . . A 23 HIS HD2 . 30720 1 209 . 1 . 1 23 23 HIS HE1 H 1 8.177 0.000 . 1 . . . . A 23 HIS HE1 . 30720 1 210 . 1 . 1 23 23 HIS CA C 13 60.819 0.000 . 1 . . . . A 23 HIS CA . 30720 1 211 . 1 . 1 23 23 HIS CB C 13 30.179 0.026 . 1 . . . . A 23 HIS CB . 30720 1 212 . 1 . 1 24 24 CYS H H 1 9.386 0.001 . 1 . . . . A 24 CYS H . 30720 1 213 . 1 . 1 24 24 CYS HA H 1 3.946 0.003 . 1 . . . . A 24 CYS HA . 30720 1 214 . 1 . 1 24 24 CYS HB2 H 1 2.659 0.002 . 2 . . . . A 24 CYS HB2 . 30720 1 215 . 1 . 1 24 24 CYS HB3 H 1 2.545 0.003 . 2 . . . . A 24 CYS HB3 . 30720 1 216 . 1 . 1 24 24 CYS CA C 13 59.458 0.000 . 1 . . . . A 24 CYS CA . 30720 1 217 . 1 . 1 24 24 CYS CB C 13 37.829 0.025 . 1 . . . . A 24 CYS CB . 30720 1 218 . 1 . 1 24 24 CYS N N 15 119.353 0.000 . 1 . . . . A 24 CYS N . 30720 1 219 . 1 . 1 25 25 LYS H H 1 8.372 0.004 . 1 . . . . A 25 LYS H . 30720 1 220 . 1 . 1 25 25 LYS HA H 1 4.280 0.004 . 1 . . . . A 25 LYS HA . 30720 1 221 . 1 . 1 25 25 LYS HB2 H 1 1.698 0.001 . 2 . . . . A 25 LYS HB2 . 30720 1 222 . 1 . 1 25 25 LYS HB3 H 1 1.623 0.007 . 2 . . . . A 25 LYS HB3 . 30720 1 223 . 1 . 1 25 25 LYS HG2 H 1 1.338 0.005 . 2 . . . . A 25 LYS HG2 . 30720 1 224 . 1 . 1 25 25 LYS HG3 H 1 1.260 0.006 . 2 . . . . A 25 LYS HG3 . 30720 1 225 . 1 . 1 25 25 LYS HD2 H 1 1.622 0.007 . 2 . . . . A 25 LYS HD2 . 30720 1 226 . 1 . 1 25 25 LYS HD3 H 1 1.622 0.006 . 2 . . . . A 25 LYS HD3 . 30720 1 227 . 1 . 1 25 25 LYS HE2 H 1 3.131 0.007 . 2 . . . . A 25 LYS HE2 . 30720 1 228 . 1 . 1 25 25 LYS HE3 H 1 3.011 0.001 . 2 . . . . A 25 LYS HE3 . 30720 1 229 . 1 . 1 25 25 LYS CA C 13 59.307 0.000 . 1 . . . . A 25 LYS CA . 30720 1 230 . 1 . 1 25 25 LYS CB C 13 34.191 0.002 . 1 . . . . A 25 LYS CB . 30720 1 231 . 1 . 1 25 25 LYS CG C 13 25.758 0.017 . 1 . . . . A 25 LYS CG . 30720 1 232 . 1 . 1 25 25 LYS CD C 13 28.039 0.000 . 1 . . . . A 25 LYS CD . 30720 1 233 . 1 . 1 25 25 LYS CE C 13 41.650 0.000 . 1 . . . . A 25 LYS CE . 30720 1 234 . 1 . 1 25 25 LYS N N 15 117.690 0.000 . 1 . . . . A 25 LYS N . 30720 1 235 . 1 . 1 26 26 ASN H H 1 8.592 0.001 . 1 . . . . A 26 ASN H . 30720 1 236 . 1 . 1 26 26 ASN HA H 1 4.659 0.006 . 1 . . . . A 26 ASN HA . 30720 1 237 . 1 . 1 26 26 ASN HB2 H 1 2.854 0.004 . 2 . . . . A 26 ASN HB2 . 30720 1 238 . 1 . 1 26 26 ASN HB3 H 1 2.729 0.003 . 2 . . . . A 26 ASN HB3 . 30720 1 239 . 1 . 1 26 26 ASN HD21 H 1 7.844 0.001 . 2 . . . . A 26 ASN HD21 . 30720 1 240 . 1 . 1 26 26 ASN HD22 H 1 7.125 0.000 . 2 . . . . A 26 ASN HD22 . 30720 1 241 . 1 . 1 26 26 ASN CA C 13 55.477 0.000 . 1 . . . . A 26 ASN CA . 30720 1 242 . 1 . 1 26 26 ASN CB C 13 39.077 0.000 . 1 . . . . A 26 ASN CB . 30720 1 243 . 1 . 1 27 27 LYS H H 1 7.790 0.002 . 1 . . . . A 27 LYS H . 30720 1 244 . 1 . 1 27 27 LYS HA H 1 4.397 0.003 . 1 . . . . A 27 LYS HA . 30720 1 245 . 1 . 1 27 27 LYS HB2 H 1 1.545 0.011 . 2 . . . . A 27 LYS HB2 . 30720 1 246 . 1 . 1 27 27 LYS HB3 H 1 1.439 0.013 . 2 . . . . A 27 LYS HB3 . 30720 1 247 . 1 . 1 27 27 LYS HG2 H 1 1.339 0.003 . 2 . . . . A 27 LYS HG2 . 30720 1 248 . 1 . 1 27 27 LYS HG3 H 1 1.339 0.003 . 2 . . . . A 27 LYS HG3 . 30720 1 249 . 1 . 1 27 27 LYS HD2 H 1 1.614 0.008 . 2 . . . . A 27 LYS HD2 . 30720 1 250 . 1 . 1 27 27 LYS HD3 H 1 1.457 0.010 . 2 . . . . A 27 LYS HD3 . 30720 1 251 . 1 . 1 27 27 LYS HE2 H 1 2.995 0.001 . 2 . . . . A 27 LYS HE2 . 30720 1 252 . 1 . 1 27 27 LYS HE3 H 1 2.995 0.001 . 2 . . . . A 27 LYS HE3 . 30720 1 253 . 1 . 1 27 27 LYS CA C 13 56.279 0.000 . 1 . . . . A 27 LYS CA . 30720 1 254 . 1 . 1 27 27 LYS CB C 13 31.276 0.001 . 1 . . . . A 27 LYS CB . 30720 1 255 . 1 . 1 27 27 LYS CG C 13 24.631 0.000 . 1 . . . . A 27 LYS CG . 30720 1 256 . 1 . 1 27 27 LYS CD C 13 26.363 0.054 . 1 . . . . A 27 LYS CD . 30720 1 257 . 1 . 1 28 28 GLU H H 1 6.882 0.001 . 1 . . . . A 28 GLU H . 30720 1 258 . 1 . 1 28 28 GLU HA H 1 4.363 0.005 . 1 . . . . A 28 GLU HA . 30720 1 259 . 1 . 1 28 28 GLU HB2 H 1 2.439 0.005 . 2 . . . . A 28 GLU HB2 . 30720 1 260 . 1 . 1 28 28 GLU HB3 H 1 2.217 0.006 . 2 . . . . A 28 GLU HB3 . 30720 1 261 . 1 . 1 28 28 GLU HG2 H 1 2.078 0.009 . 2 . . . . A 28 GLU HG2 . 30720 1 262 . 1 . 1 28 28 GLU HG3 H 1 2.052 0.012 . 2 . . . . A 28 GLU HG3 . 30720 1 263 . 1 . 1 28 28 GLU CA C 13 56.280 0.000 . 1 . . . . A 28 GLU CA . 30720 1 264 . 1 . 1 28 28 GLU CB C 13 28.828 0.006 . 1 . . . . A 28 GLU CB . 30720 1 265 . 1 . 1 28 28 GLU CG C 13 35.370 0.000 . 1 . . . . A 28 GLU CG . 30720 1 266 . 1 . 1 29 29 HIS H H 1 6.451 0.001 . 1 . . . . A 29 HIS H . 30720 1 267 . 1 . 1 29 29 HIS HA H 1 4.654 0.004 . 1 . . . . A 29 HIS HA . 30720 1 268 . 1 . 1 29 29 HIS HB2 H 1 3.507 0.005 . 2 . . . . A 29 HIS HB2 . 30720 1 269 . 1 . 1 29 29 HIS HB3 H 1 3.404 0.005 . 2 . . . . A 29 HIS HB3 . 30720 1 270 . 1 . 1 29 29 HIS HD2 H 1 7.162 0.001 . 1 . . . . A 29 HIS HD2 . 30720 1 271 . 1 . 1 29 29 HIS HE1 H 1 8.567 0.000 . 1 . . . . A 29 HIS HE1 . 30720 1 272 . 1 . 1 29 29 HIS CA C 13 55.300 0.000 . 1 . . . . A 29 HIS CA . 30720 1 273 . 1 . 1 29 29 HIS CB C 13 25.283 0.025 . 1 . . . . A 29 HIS CB . 30720 1 274 . 1 . 1 30 30 LEU H H 1 8.569 0.005 . 1 . . . . A 30 LEU H . 30720 1 275 . 1 . 1 30 30 LEU HA H 1 4.944 0.004 . 1 . . . . A 30 LEU HA . 30720 1 276 . 1 . 1 30 30 LEU HB2 H 1 1.907 0.001 . 2 . . . . A 30 LEU HB2 . 30720 1 277 . 1 . 1 30 30 LEU HB3 H 1 1.391 0.006 . 2 . . . . A 30 LEU HB3 . 30720 1 278 . 1 . 1 30 30 LEU HG H 1 1.749 0.003 . 1 . . . . A 30 LEU HG . 30720 1 279 . 1 . 1 30 30 LEU HD11 H 1 0.975 0.006 . 0 . . . . A 30 LEU HD11 . 30720 1 280 . 1 . 1 30 30 LEU HD12 H 1 0.975 0.006 . 0 . . . . A 30 LEU HD12 . 30720 1 281 . 1 . 1 30 30 LEU HD13 H 1 0.975 0.006 . 0 . . . . A 30 LEU HD13 . 30720 1 282 . 1 . 1 30 30 LEU HD21 H 1 0.972 0.006 . 0 . . . . A 30 LEU HD21 . 30720 1 283 . 1 . 1 30 30 LEU HD22 H 1 0.972 0.006 . 0 . . . . A 30 LEU HD22 . 30720 1 284 . 1 . 1 30 30 LEU HD23 H 1 0.972 0.006 . 0 . . . . A 30 LEU HD23 . 30720 1 285 . 1 . 1 30 30 LEU CA C 13 53.252 0.000 . 1 . . . . A 30 LEU CA . 30720 1 286 . 1 . 1 30 30 LEU CB C 13 40.883 0.026 . 1 . . . . A 30 LEU CB . 30720 1 287 . 1 . 1 30 30 LEU CG C 13 26.643 0.000 . 1 . . . . A 30 LEU CG . 30720 1 288 . 1 . 1 30 30 LEU CD1 C 13 22.440 0.000 . 2 . . . . A 30 LEU CD1 . 30720 1 289 . 1 . 1 30 30 LEU CD2 C 13 26.401 0.000 . 2 . . . . A 30 LEU CD2 . 30720 1 290 . 1 . 1 30 30 LEU N N 15 119.876 0.000 . 1 . . . . A 30 LEU N . 30720 1 291 . 1 . 1 31 31 ARG H H 1 8.127 0.002 . 1 . . . . A 31 ARG H . 30720 1 292 . 1 . 1 31 31 ARG HA H 1 4.112 0.003 . 1 . . . . A 31 ARG HA . 30720 1 293 . 1 . 1 31 31 ARG HB2 H 1 1.803 0.004 . 2 . . . . A 31 ARG HB2 . 30720 1 294 . 1 . 1 31 31 ARG HB3 H 1 1.687 0.002 . 2 . . . . A 31 ARG HB3 . 30720 1 295 . 1 . 1 31 31 ARG HG2 H 1 1.689 0.003 . 2 . . . . A 31 ARG HG2 . 30720 1 296 . 1 . 1 31 31 ARG HG3 H 1 1.619 0.000 . 2 . . . . A 31 ARG HG3 . 30720 1 297 . 1 . 1 31 31 ARG HD2 H 1 3.251 0.004 . 2 . . . . A 31 ARG HD2 . 30720 1 298 . 1 . 1 31 31 ARG HD3 H 1 2.890 0.005 . 2 . . . . A 31 ARG HD3 . 30720 1 299 . 1 . 1 31 31 ARG HE H 1 7.243 0.001 . 1 . . . . A 31 ARG HE . 30720 1 300 . 1 . 1 31 31 ARG CA C 13 59.457 0.000 . 1 . . . . A 31 ARG CA . 30720 1 301 . 1 . 1 31 31 ARG CB C 13 31.452 0.016 . 1 . . . . A 31 ARG CB . 30720 1 302 . 1 . 1 31 31 ARG CG C 13 27.254 0.005 . 1 . . . . A 31 ARG CG . 30720 1 303 . 1 . 1 31 31 ARG CD C 13 43.296 0.055 . 1 . . . . A 31 ARG CD . 30720 1 304 . 1 . 1 31 31 ARG N N 15 116.703 0.000 . 1 . . . . A 31 ARG N . 30720 1 305 . 1 . 1 32 32 SER H H 1 7.554 0.002 . 1 . . . . A 32 SER H . 30720 1 306 . 1 . 1 32 32 SER HA H 1 4.667 0.004 . 1 . . . . A 32 SER HA . 30720 1 307 . 1 . 1 32 32 SER HB2 H 1 4.068 0.013 . 2 . . . . A 32 SER HB2 . 30720 1 308 . 1 . 1 32 32 SER HB3 H 1 4.033 0.008 . 2 . . . . A 32 SER HB3 . 30720 1 309 . 1 . 1 32 32 SER CA C 13 57.712 0.000 . 1 . . . . A 32 SER CA . 30720 1 310 . 1 . 1 32 32 SER CB C 13 64.143 0.000 . 1 . . . . A 32 SER CB . 30720 1 311 . 1 . 1 33 33 GLY H H 1 9.586 0.002 . 1 . . . . A 33 GLY H . 30720 1 312 . 1 . 1 33 33 GLY HA2 H 1 5.355 0.002 . 2 . . . . A 33 GLY HA2 . 30720 1 313 . 1 . 1 33 33 GLY HA3 H 1 4.069 0.006 . 2 . . . . A 33 GLY HA3 . 30720 1 314 . 1 . 1 33 33 GLY CA C 13 46.834 0.062 . 1 . . . . A 33 GLY CA . 30720 1 315 . 1 . 1 33 33 GLY N N 15 109.498 0.000 . 1 . . . . A 33 GLY N . 30720 1 316 . 1 . 1 34 34 ARG H H 1 8.800 0.003 . 1 . . . . A 34 ARG H . 30720 1 317 . 1 . 1 34 34 ARG HA H 1 4.775 0.005 . 1 . . . . A 34 ARG HA . 30720 1 318 . 1 . 1 34 34 ARG HB2 H 1 1.913 0.003 . 2 . . . . A 34 ARG HB2 . 30720 1 319 . 1 . 1 34 34 ARG HB3 H 1 1.740 0.001 . 2 . . . . A 34 ARG HB3 . 30720 1 320 . 1 . 1 34 34 ARG HG2 H 1 1.671 0.005 . 2 . . . . A 34 ARG HG2 . 30720 1 321 . 1 . 1 34 34 ARG HG3 H 1 1.254 0.004 . 2 . . . . A 34 ARG HG3 . 30720 1 322 . 1 . 1 34 34 ARG HD2 H 1 2.877 0.000 . 2 . . . . A 34 ARG HD2 . 30720 1 323 . 1 . 1 34 34 ARG HD3 H 1 2.877 0.000 . 2 . . . . A 34 ARG HD3 . 30720 1 324 . 1 . 1 34 34 ARG CA C 13 54.798 0.000 . 1 . . . . A 34 ARG CA . 30720 1 325 . 1 . 1 34 34 ARG CB C 13 32.377 0.030 . 1 . . . . A 34 ARG CB . 30720 1 326 . 1 . 1 34 34 ARG N N 15 115.321 0.000 . 1 . . . . A 34 ARG N . 30720 1 327 . 1 . 1 35 35 CYS H H 1 8.111 0.004 . 1 . . . . A 35 CYS H . 30720 1 328 . 1 . 1 35 35 CYS HA H 1 5.677 0.004 . 1 . . . . A 35 CYS HA . 30720 1 329 . 1 . 1 35 35 CYS HB2 H 1 3.036 0.008 . 2 . . . . A 35 CYS HB2 . 30720 1 330 . 1 . 1 35 35 CYS HB3 H 1 2.515 0.002 . 2 . . . . A 35 CYS HB3 . 30720 1 331 . 1 . 1 35 35 CYS CA C 13 52.049 0.000 . 1 . . . . A 35 CYS CA . 30720 1 332 . 1 . 1 35 35 CYS CB C 13 36.146 0.027 . 1 . . . . A 35 CYS CB . 30720 1 333 . 1 . 1 35 35 CYS N N 15 119.868 0.000 . 1 . . . . A 35 CYS N . 30720 1 334 . 1 . 1 36 36 ARG H H 1 7.914 0.003 . 1 . . . . A 36 ARG H . 30720 1 335 . 1 . 1 36 36 ARG HA H 1 4.687 0.005 . 1 . . . . A 36 ARG HA . 30720 1 336 . 1 . 1 36 36 ARG HB2 H 1 1.922 0.003 . 2 . . . . A 36 ARG HB2 . 30720 1 337 . 1 . 1 36 36 ARG HB3 H 1 1.822 0.003 . 2 . . . . A 36 ARG HB3 . 30720 1 338 . 1 . 1 36 36 ARG HG2 H 1 1.292 0.003 . 2 . . . . A 36 ARG HG2 . 30720 1 339 . 1 . 1 36 36 ARG HG3 H 1 0.972 0.003 . 2 . . . . A 36 ARG HG3 . 30720 1 340 . 1 . 1 36 36 ARG CA C 13 55.711 0.000 . 1 . . . . A 36 ARG CA . 30720 1 341 . 1 . 1 37 37 ASP H H 1 8.422 0.001 . 1 . . . . A 37 ASP H . 30720 1 342 . 1 . 1 37 37 ASP HA H 1 4.108 0.000 . 1 . . . . A 37 ASP HA . 30720 1 343 . 1 . 1 37 37 ASP HB2 H 1 2.724 0.002 . 2 . . . . A 37 ASP HB2 . 30720 1 344 . 1 . 1 37 37 ASP HB3 H 1 2.724 0.002 . 2 . . . . A 37 ASP HB3 . 30720 1 345 . 1 . 1 37 37 ASP CA C 13 55.438 0.000 . 1 . . . . A 37 ASP CA . 30720 1 346 . 1 . 1 37 37 ASP CB C 13 41.005 0.000 . 1 . . . . A 37 ASP CB . 30720 1 347 . 1 . 1 38 38 ASP H H 1 7.881 0.004 . 1 . . . . A 38 ASP H . 30720 1 348 . 1 . 1 38 38 ASP HA H 1 4.338 0.005 . 1 . . . . A 38 ASP HA . 30720 1 349 . 1 . 1 38 38 ASP HB2 H 1 3.068 0.007 . 2 . . . . A 38 ASP HB2 . 30720 1 350 . 1 . 1 38 38 ASP HB3 H 1 2.679 0.003 . 2 . . . . A 38 ASP HB3 . 30720 1 351 . 1 . 1 38 38 ASP CA C 13 52.872 0.000 . 1 . . . . A 38 ASP CA . 30720 1 352 . 1 . 1 38 38 ASP CB C 13 39.892 0.007 . 1 . . . . A 38 ASP CB . 30720 1 353 . 1 . 1 39 39 PHE H H 1 8.390 0.001 . 1 . . . . A 39 PHE H . 30720 1 354 . 1 . 1 39 39 PHE HA H 1 4.198 0.002 . 1 . . . . A 39 PHE HA . 30720 1 355 . 1 . 1 39 39 PHE HB2 H 1 3.310 0.004 . 2 . . . . A 39 PHE HB2 . 30720 1 356 . 1 . 1 39 39 PHE HB3 H 1 3.100 0.006 . 2 . . . . A 39 PHE HB3 . 30720 1 357 . 1 . 1 39 39 PHE HD1 H 1 7.171 0.001 . 3 . . . . A 39 PHE HD1 . 30720 1 358 . 1 . 1 39 39 PHE HD2 H 1 7.171 0.001 . 3 . . . . A 39 PHE HD2 . 30720 1 359 . 1 . 1 39 39 PHE HE1 H 1 7.427 0.000 . 3 . . . . A 39 PHE HE1 . 30720 1 360 . 1 . 1 39 39 PHE HE2 H 1 7.427 0.000 . 3 . . . . A 39 PHE HE2 . 30720 1 361 . 1 . 1 39 39 PHE CA C 13 59.572 0.000 . 1 . . . . A 39 PHE CA . 30720 1 362 . 1 . 1 39 39 PHE CB C 13 35.718 0.012 . 1 . . . . A 39 PHE CB . 30720 1 363 . 1 . 1 40 40 ARG H H 1 8.325 0.006 . 1 . . . . A 40 ARG H . 30720 1 364 . 1 . 1 40 40 ARG HA H 1 4.821 0.011 . 1 . . . . A 40 ARG HA . 30720 1 365 . 1 . 1 40 40 ARG HB2 H 1 1.992 0.004 . 2 . . . . A 40 ARG HB2 . 30720 1 366 . 1 . 1 40 40 ARG HB3 H 1 1.474 0.001 . 2 . . . . A 40 ARG HB3 . 30720 1 367 . 1 . 1 40 40 ARG HG2 H 1 1.590 0.003 . 2 . . . . A 40 ARG HG2 . 30720 1 368 . 1 . 1 40 40 ARG HG3 H 1 1.590 0.003 . 2 . . . . A 40 ARG HG3 . 30720 1 369 . 1 . 1 40 40 ARG HE H 1 7.131 0.000 . 1 . . . . A 40 ARG HE . 30720 1 370 . 1 . 1 40 40 ARG CA C 13 53.556 0.000 . 1 . . . . A 40 ARG CA . 30720 1 371 . 1 . 1 40 40 ARG N N 15 119.188 0.000 . 1 . . . . A 40 ARG N . 30720 1 372 . 1 . 1 41 41 CYS H H 1 8.741 0.002 . 1 . . . . A 41 CYS H . 30720 1 373 . 1 . 1 41 41 CYS HA H 1 4.995 0.002 . 1 . . . . A 41 CYS HA . 30720 1 374 . 1 . 1 41 41 CYS HB2 H 1 1.926 0.004 . 2 . . . . A 41 CYS HB2 . 30720 1 375 . 1 . 1 41 41 CYS HB3 H 1 1.673 0.007 . 2 . . . . A 41 CYS HB3 . 30720 1 376 . 1 . 1 41 41 CYS CA C 13 54.037 0.000 . 1 . . . . A 41 CYS CA . 30720 1 377 . 1 . 1 41 41 CYS CB C 13 35.460 0.024 . 1 . . . . A 41 CYS CB . 30720 1 378 . 1 . 1 41 41 CYS N N 15 119.660 0.000 . 1 . . . . A 41 CYS N . 30720 1 379 . 1 . 1 42 42 TRP H H 1 8.919 0.006 . 1 . . . . A 42 TRP H . 30720 1 380 . 1 . 1 42 42 TRP HA H 1 4.836 0.008 . 1 . . . . A 42 TRP HA . 30720 1 381 . 1 . 1 42 42 TRP HB2 H 1 2.915 0.006 . 2 . . . . A 42 TRP HB2 . 30720 1 382 . 1 . 1 42 42 TRP HB3 H 1 2.915 0.006 . 2 . . . . A 42 TRP HB3 . 30720 1 383 . 1 . 1 42 42 TRP HD1 H 1 6.969 0.001 . 1 . . . . A 42 TRP HD1 . 30720 1 384 . 1 . 1 42 42 TRP HE3 H 1 7.303 0.000 . 1 . . . . A 42 TRP HE3 . 30720 1 385 . 1 . 1 42 42 TRP CA C 13 56.381 0.000 . 1 . . . . A 42 TRP CA . 30720 1 386 . 1 . 1 42 42 TRP CB C 13 30.211 0.000 . 1 . . . . A 42 TRP CB . 30720 1 387 . 1 . 1 43 43 CYS H H 1 9.365 0.004 . 1 . . . . A 43 CYS H . 30720 1 388 . 1 . 1 43 43 CYS HA H 1 5.976 0.004 . 1 . . . . A 43 CYS HA . 30720 1 389 . 1 . 1 43 43 CYS HB2 H 1 3.223 0.004 . 2 . . . . A 43 CYS HB2 . 30720 1 390 . 1 . 1 43 43 CYS HB3 H 1 2.942 0.003 . 2 . . . . A 43 CYS HB3 . 30720 1 391 . 1 . 1 43 43 CYS CA C 13 51.489 0.000 . 1 . . . . A 43 CYS CA . 30720 1 392 . 1 . 1 43 43 CYS CB C 13 39.269 0.003 . 1 . . . . A 43 CYS CB . 30720 1 393 . 1 . 1 43 43 CYS N N 15 120.756 0.000 . 1 . . . . A 43 CYS N . 30720 1 394 . 1 . 1 44 44 THR H H 1 9.084 0.002 . 1 . . . . A 44 THR H . 30720 1 395 . 1 . 1 44 44 THR HA H 1 5.219 0.004 . 1 . . . . A 44 THR HA . 30720 1 396 . 1 . 1 44 44 THR HB H 1 4.077 0.004 . 1 . . . . A 44 THR HB . 30720 1 397 . 1 . 1 44 44 THR HG21 H 1 1.086 0.003 . 0 . . . . A 44 THR HG21 . 30720 1 398 . 1 . 1 44 44 THR HG22 H 1 1.086 0.003 . 0 . . . . A 44 THR HG22 . 30720 1 399 . 1 . 1 44 44 THR HG23 H 1 1.086 0.003 . 0 . . . . A 44 THR HG23 . 30720 1 400 . 1 . 1 44 44 THR CA C 13 62.882 0.000 . 1 . . . . A 44 THR CA . 30720 1 401 . 1 . 1 44 44 THR CB C 13 70.993 0.000 . 1 . . . . A 44 THR CB . 30720 1 402 . 1 . 1 44 44 THR CG2 C 13 21.416 0.000 . 1 . . . . A 44 THR CG2 . 30720 1 403 . 1 . 1 44 44 THR N N 15 120.339 0.000 . 1 . . . . A 44 THR N . 30720 1 404 . 1 . 1 45 45 LYS H H 1 9.170 0.002 . 1 . . . . A 45 LYS H . 30720 1 405 . 1 . 1 45 45 LYS HA H 1 4.999 0.005 . 1 . . . . A 45 LYS HA . 30720 1 406 . 1 . 1 45 45 LYS HB2 H 1 2.104 0.006 . 2 . . . . A 45 LYS HB2 . 30720 1 407 . 1 . 1 45 45 LYS HB3 H 1 1.855 0.006 . 2 . . . . A 45 LYS HB3 . 30720 1 408 . 1 . 1 45 45 LYS HG2 H 1 1.611 0.004 . 2 . . . . A 45 LYS HG2 . 30720 1 409 . 1 . 1 45 45 LYS HG3 H 1 1.253 0.007 . 2 . . . . A 45 LYS HG3 . 30720 1 410 . 1 . 1 45 45 LYS HD2 H 1 1.702 0.004 . 2 . . . . A 45 LYS HD2 . 30720 1 411 . 1 . 1 45 45 LYS HD3 H 1 1.702 0.004 . 2 . . . . A 45 LYS HD3 . 30720 1 412 . 1 . 1 45 45 LYS HE2 H 1 2.986 0.003 . 2 . . . . A 45 LYS HE2 . 30720 1 413 . 1 . 1 45 45 LYS HE3 H 1 2.986 0.003 . 2 . . . . A 45 LYS HE3 . 30720 1 414 . 1 . 1 45 45 LYS HZ1 H 1 7.620 0.002 . 1 . . . . A 45 LYS HZ1 . 30720 1 415 . 1 . 1 45 45 LYS HZ2 H 1 7.620 0.002 . 1 . . . . A 45 LYS HZ2 . 30720 1 416 . 1 . 1 45 45 LYS HZ3 H 1 7.620 0.002 . 1 . . . . A 45 LYS HZ3 . 30720 1 417 . 1 . 1 45 45 LYS CA C 13 53.333 0.000 . 1 . . . . A 45 LYS CA . 30720 1 418 . 1 . 1 45 45 LYS CB C 13 37.740 0.003 . 1 . . . . A 45 LYS CB . 30720 1 419 . 1 . 1 45 45 LYS CG C 13 23.160 0.035 . 1 . . . . A 45 LYS CG . 30720 1 420 . 1 . 1 45 45 LYS CD C 13 29.352 0.000 . 1 . . . . A 45 LYS CD . 30720 1 421 . 1 . 1 45 45 LYS N N 15 123.465 0.000 . 1 . . . . A 45 LYS N . 30720 1 422 . 1 . 1 46 46 ASN H H 1 8.922 0.003 . 1 . . . . A 46 ASN H . 30720 1 423 . 1 . 1 46 46 ASN HA H 1 5.049 0.004 . 1 . . . . A 46 ASN HA . 30720 1 424 . 1 . 1 46 46 ASN HB2 H 1 2.935 0.009 . 2 . . . . A 46 ASN HB2 . 30720 1 425 . 1 . 1 46 46 ASN HB3 H 1 2.736 0.004 . 2 . . . . A 46 ASN HB3 . 30720 1 426 . 1 . 1 46 46 ASN HD21 H 1 7.667 0.001 . 2 . . . . A 46 ASN HD21 . 30720 1 427 . 1 . 1 46 46 ASN HD22 H 1 7.049 0.002 . 2 . . . . A 46 ASN HD22 . 30720 1 428 . 1 . 1 46 46 ASN CA C 13 54.027 0.000 . 1 . . . . A 46 ASN CA . 30720 1 429 . 1 . 1 46 46 ASN CB C 13 38.462 0.007 . 1 . . . . A 46 ASN CB . 30720 1 430 . 1 . 1 47 47 CYS H H 1 8.413 0.004 . 1 . . . . A 47 CYS H . 30720 1 431 . 1 . 1 47 47 CYS HA H 1 4.638 0.004 . 1 . . . . A 47 CYS HA . 30720 1 432 . 1 . 1 47 47 CYS HB2 H 1 3.333 0.003 . 2 . . . . A 47 CYS HB2 . 30720 1 433 . 1 . 1 47 47 CYS HB3 H 1 3.196 0.002 . 2 . . . . A 47 CYS HB3 . 30720 1 434 . 1 . 1 47 47 CYS CA C 13 56.304 0.000 . 1 . . . . A 47 CYS CA . 30720 1 435 . 1 . 1 47 47 CYS CB C 13 43.408 0.009 . 1 . . . . A 47 CYS CB . 30720 1 436 . 1 . 1 47 47 CYS N N 15 125.615 0.000 . 1 . . . . A 47 CYS N . 30720 1 stop_ save_