data_30951 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30951 _Entry.Title ; NMR solution structure of a neurotoxic thionin from Urtica ferox ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-09-16 _Entry.Accession_date 2021-09-16 _Entry.Last_release_date 2021-10-05 _Entry.Original_release_date 2021-10-05 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 T. Durek T. . . . 30951 2 P. Harvey P. J. . . 30951 3 D. Craik D. J. . . 30951 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID TOXIN . 30951 defensin . 30951 plant . 30951 'stinging nettle' . 30951 thionin . 30951 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30951 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 101 30951 '15N chemical shifts' 33 30951 '1H chemical shifts' 215 30951 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 . . 2022-11-02 2021-09-16 update BMRB 'update entry citation' 30951 1 . . 2022-07-21 2021-09-16 original author 'original release' 30951 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7S7P 'BMRB Entry Tracking System' 30951 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30951 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35780839 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Neurotoxic and cytotoxic peptides underlie the painful stings of the tree nettle Urtica ferox ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 298 _Citation.Journal_issue 8 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _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 102218 _Citation.Page_last 102218 _Citation.Year 2022 _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 Jing Xie J. . . . 30951 1 2 Samuel Robinson S. D. . . 30951 1 3 Edward Gilding E. K. . . 30951 1 4 Sina Jami S. . . . 30951 1 5 Jennifer Deuis J. R. . . 30951 1 6 Fabian Rehm . . . . 30951 1 7 Kuok Yap K. . . . 30951 1 8 Lotten Ragnarsson L. . . . 30951 1 9 'Lai Yue' Chan L. Y. . . 30951 1 10 Brett Hamilton B. R. . . 30951 1 11 Peta Harvey P. J. . . 30951 1 12 David Craik D. J. . . 30951 1 13 Irina Vetter I. . . . 30951 1 14 Thomas Durek T. . . . 30951 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30951 _Assembly.ID 1 _Assembly.Name Urthionin-1 _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 unit_1 1 $entity_1 A A yes . . . . . . 30951 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 40 40 SG . . . . . . . . . . . . 30951 1 2 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 32 32 SG . . . . . . . . . . . . 30951 1 3 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 26 26 SG . . . . . . . . . . . . 30951 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30951 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; KSCCPSTTARNIYNTCRFGG GSRTLCAKLSGCKIVSGTTC PK ; _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 42 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4379.144 _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 . 30951 1 2 . SER . 30951 1 3 . CYS . 30951 1 4 . CYS . 30951 1 5 . PRO . 30951 1 6 . SER . 30951 1 7 . THR . 30951 1 8 . THR . 30951 1 9 . ALA . 30951 1 10 . ARG . 30951 1 11 . ASN . 30951 1 12 . ILE . 30951 1 13 . TYR . 30951 1 14 . ASN . 30951 1 15 . THR . 30951 1 16 . CYS . 30951 1 17 . ARG . 30951 1 18 . PHE . 30951 1 19 . GLY . 30951 1 20 . GLY . 30951 1 21 . GLY . 30951 1 22 . SER . 30951 1 23 . ARG . 30951 1 24 . THR . 30951 1 25 . LEU . 30951 1 26 . CYS . 30951 1 27 . ALA . 30951 1 28 . LYS . 30951 1 29 . LEU . 30951 1 30 . SER . 30951 1 31 . GLY . 30951 1 32 . CYS . 30951 1 33 . LYS . 30951 1 34 . ILE . 30951 1 35 . VAL . 30951 1 36 . SER . 30951 1 37 . GLY . 30951 1 38 . THR . 30951 1 39 . THR . 30951 1 40 . CYS . 30951 1 41 . PRO . 30951 1 42 . LYS . 30951 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 30951 1 . SER 2 2 30951 1 . CYS 3 3 30951 1 . CYS 4 4 30951 1 . PRO 5 5 30951 1 . SER 6 6 30951 1 . THR 7 7 30951 1 . THR 8 8 30951 1 . ALA 9 9 30951 1 . ARG 10 10 30951 1 . ASN 11 11 30951 1 . ILE 12 12 30951 1 . TYR 13 13 30951 1 . ASN 14 14 30951 1 . THR 15 15 30951 1 . CYS 16 16 30951 1 . ARG 17 17 30951 1 . PHE 18 18 30951 1 . GLY 19 19 30951 1 . GLY 20 20 30951 1 . GLY 21 21 30951 1 . SER 22 22 30951 1 . ARG 23 23 30951 1 . THR 24 24 30951 1 . LEU 25 25 30951 1 . CYS 26 26 30951 1 . ALA 27 27 30951 1 . LYS 28 28 30951 1 . LEU 29 29 30951 1 . SER 30 30 30951 1 . GLY 31 31 30951 1 . CYS 32 32 30951 1 . LYS 33 33 30951 1 . ILE 34 34 30951 1 . VAL 35 35 30951 1 . SER 36 36 30951 1 . GLY 37 37 30951 1 . THR 38 38 30951 1 . THR 39 39 30951 1 . CYS 40 40 30951 1 . PRO 41 41 30951 1 . LYS 42 42 30951 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 30951 _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 . 1435581 organism . 'Urtica ferox' 'Urtica ferox' . . Eukaryota Viridiplantae Urtica ferox . . . . . . . . . . . . . 30951 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 30951 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30951 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30951 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '4.4 mg/mL Urthi-1, 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 Urthi-1 'natural abundance' . . 1 $entity_1 . . 4.4 . . mg/mL 0.2 . . . 30951 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30951 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4.1 0.1 pH 30951 1 pressure 1 . atm 30951 1 temperature 298.0 0.1 K 30951 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30951 _Software.ID 1 _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 A. T. et.al.' . . 30951 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30951 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30951 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version 3.98.13 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Guentert . . 30951 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30951 2 'structure calculation' . 30951 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30951 _Software.ID 3 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30951 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30951 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30951 _Software.ID 4 _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 . . 30951 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30951 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 30951 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _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 30951 _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 HD' . 600 . . . 30951 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 30951 _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 . . . . . . . . . . . . . . . . . 30951 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30951 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30951 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30951 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 30951 _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 water protons . . . . ppm 0 internal indirect 0.251449530 . . . . . 30951 1 H 1 water protons . . . . ppm 4.78 internal direct 1.0 . . . . . 30951 1 N 15 water protons . . . . ppm 0 internal indirect 0.101329118 . . . . . 30951 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 30951 _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' . . . 30951 1 2 '2D 1H-1H NOESY' . . . 30951 1 3 '2D 1H-13C HSQC' . . . 30951 1 4 '2D 1H-15N HSQC' . . . 30951 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 3.960 0.001 . 1 . . . . A 1 LYS HA . 30951 1 2 . 1 . 1 1 1 LYS HB2 H 1 1.819 0.002 . 2 . . . . A 1 LYS HB2 . 30951 1 3 . 1 . 1 1 1 LYS HB3 H 1 1.634 0.001 . 2 . . . . A 1 LYS HB3 . 30951 1 4 . 1 . 1 1 1 LYS HE2 H 1 2.874 0.004 . 2 . . . . A 1 LYS HE2 . 30951 1 5 . 1 . 1 1 1 LYS CB C 13 31.073 0.000 . 1 . . . . A 1 LYS CB . 30951 1 6 . 1 . 1 1 1 LYS CE C 13 39.315 0.000 . 1 . . . . A 1 LYS CE . 30951 1 7 . 1 . 1 2 2 SER H H 1 8.732 0.001 . 1 . . . . A 2 SER H . 30951 1 8 . 1 . 1 2 2 SER HA H 1 4.768 0.008 . 1 . . . . A 2 SER HA . 30951 1 9 . 1 . 1 2 2 SER HB2 H 1 3.221 0.010 . 2 . . . . A 2 SER HB2 . 30951 1 10 . 1 . 1 2 2 SER HB3 H 1 3.387 0.002 . 2 . . . . A 2 SER HB3 . 30951 1 11 . 1 . 1 2 2 SER CA C 13 53.700 0.000 . 1 . . . . A 2 SER CA . 30951 1 12 . 1 . 1 2 2 SER CB C 13 61.208 0.019 . 1 . . . . A 2 SER CB . 30951 1 13 . 1 . 1 2 2 SER N N 15 119.033 0.000 . 1 . . . . A 2 SER N . 30951 1 14 . 1 . 1 3 3 CYS H H 1 9.159 0.002 . 1 . . . . A 3 CYS H . 30951 1 15 . 1 . 1 3 3 CYS HA H 1 4.839 0.004 . 1 . . . . A 3 CYS HA . 30951 1 16 . 1 . 1 3 3 CYS HB2 H 1 3.125 0.002 . 2 . . . . A 3 CYS HB2 . 30951 1 17 . 1 . 1 3 3 CYS HB3 H 1 2.737 0.004 . 2 . . . . A 3 CYS HB3 . 30951 1 18 . 1 . 1 3 3 CYS CA C 13 51.530 0.000 . 1 . . . . A 3 CYS CA . 30951 1 19 . 1 . 1 3 3 CYS CB C 13 38.353 0.018 . 1 . . . . A 3 CYS CB . 30951 1 20 . 1 . 1 3 3 CYS N N 15 126.252 0.000 . 1 . . . . A 3 CYS N . 30951 1 21 . 1 . 1 4 4 CYS H H 1 8.947 0.002 . 1 . . . . A 4 CYS H . 30951 1 22 . 1 . 1 4 4 CYS HA H 1 5.020 0.003 . 1 . . . . A 4 CYS HA . 30951 1 23 . 1 . 1 4 4 CYS HB2 H 1 2.761 0.002 . 2 . . . . A 4 CYS HB2 . 30951 1 24 . 1 . 1 4 4 CYS CA C 13 50.263 0.001 . 1 . . . . A 4 CYS CA . 30951 1 25 . 1 . 1 4 4 CYS CB C 13 43.499 0.000 . 1 . . . . A 4 CYS CB . 30951 1 26 . 1 . 1 4 4 CYS N N 15 123.430 0.000 . 1 . . . . A 4 CYS N . 30951 1 27 . 1 . 1 5 5 PRO HA H 1 4.434 0.003 . 1 . . . . A 5 PRO HA . 30951 1 28 . 1 . 1 5 5 PRO HD2 H 1 3.465 0.002 . 2 . . . . A 5 PRO HD2 . 30951 1 29 . 1 . 1 5 5 PRO HD3 H 1 3.675 0.004 . 2 . . . . A 5 PRO HD3 . 30951 1 30 . 1 . 1 5 5 PRO CD C 13 48.760 0.009 . 1 . . . . A 5 PRO CD . 30951 1 31 . 1 . 1 6 6 SER H H 1 6.911 0.001 . 1 . . . . A 6 SER H . 30951 1 32 . 1 . 1 6 6 SER HA H 1 4.682 0.002 . 1 . . . . A 6 SER HA . 30951 1 33 . 1 . 1 6 6 SER HB2 H 1 4.194 0.003 . 2 . . . . A 6 SER HB2 . 30951 1 34 . 1 . 1 6 6 SER HB3 H 1 3.955 0.005 . 2 . . . . A 6 SER HB3 . 30951 1 35 . 1 . 1 6 6 SER CA C 13 53.799 0.000 . 1 . . . . A 6 SER CA . 30951 1 36 . 1 . 1 6 6 SER CB C 13 63.459 0.018 . 1 . . . . A 6 SER CB . 30951 1 37 . 1 . 1 6 6 SER N N 15 109.935 0.000 . 1 . . . . A 6 SER N . 30951 1 38 . 1 . 1 7 7 THR H H 1 9.054 0.002 . 1 . . . . A 7 THR H . 30951 1 39 . 1 . 1 7 7 THR HA H 1 3.897 0.000 . 1 . . . . A 7 THR HA . 30951 1 40 . 1 . 1 7 7 THR HB H 1 4.129 0.006 . 1 . . . . A 7 THR HB . 30951 1 41 . 1 . 1 7 7 THR HG1 H 1 1.199 0.002 . 1 . . . . A 7 THR HG1 . 30951 1 42 . 1 . 1 7 7 THR CA C 13 63.184 0.000 . 1 . . . . A 7 THR CA . 30951 1 43 . 1 . 1 7 7 THR CB C 13 65.610 0.008 . 1 . . . . A 7 THR CB . 30951 1 44 . 1 . 1 7 7 THR CG2 C 13 19.640 0.000 . 1 . . . . A 7 THR CG2 . 30951 1 45 . 1 . 1 7 7 THR N N 15 117.547 0.000 . 1 . . . . A 7 THR N . 30951 1 46 . 1 . 1 8 8 THR H H 1 7.892 0.006 . 1 . . . . A 8 THR H . 30951 1 47 . 1 . 1 8 8 THR HA H 1 3.874 0.003 . 1 . . . . A 8 THR HA . 30951 1 48 . 1 . 1 8 8 THR HB H 1 4.005 0.004 . 1 . . . . A 8 THR HB . 30951 1 49 . 1 . 1 8 8 THR HG1 H 1 1.189 0.005 . 1 . . . . A 8 THR HG1 . 30951 1 50 . 1 . 1 8 8 THR CA C 13 64.077 0.000 . 1 . . . . A 8 THR CA . 30951 1 51 . 1 . 1 8 8 THR CB C 13 66.003 0.014 . 1 . . . . A 8 THR CB . 30951 1 52 . 1 . 1 8 8 THR CG2 C 13 18.965 0.000 . 1 . . . . A 8 THR CG2 . 30951 1 53 . 1 . 1 8 8 THR N N 15 118.523 0.000 . 1 . . . . A 8 THR N . 30951 1 54 . 1 . 1 9 9 ALA H H 1 7.983 0.004 . 1 . . . . A 9 ALA H . 30951 1 55 . 1 . 1 9 9 ALA HA H 1 4.113 0.002 . 1 . . . . A 9 ALA HA . 30951 1 56 . 1 . 1 9 9 ALA HB1 H 1 1.527 0.002 . . . . . . A 9 ALA HB1 . 30951 1 57 . 1 . 1 9 9 ALA HB2 H 1 1.527 0.002 . . . . . . A 9 ALA HB2 . 30951 1 58 . 1 . 1 9 9 ALA HB3 H 1 1.527 0.002 . . . . . . A 9 ALA HB3 . 30951 1 59 . 1 . 1 9 9 ALA CA C 13 52.862 0.005 . 1 . . . . A 9 ALA CA . 30951 1 60 . 1 . 1 9 9 ALA CB C 13 17.217 0.000 . 1 . . . . A 9 ALA CB . 30951 1 61 . 1 . 1 9 9 ALA N N 15 123.993 0.000 . 1 . . . . A 9 ALA N . 30951 1 62 . 1 . 1 10 10 ARG H H 1 7.646 0.002 . 1 . . . . A 10 ARG H . 30951 1 63 . 1 . 1 10 10 ARG HA H 1 4.220 0.003 . 1 . . . . A 10 ARG HA . 30951 1 64 . 1 . 1 10 10 ARG HB2 H 1 2.021 0.004 . 2 . . . . A 10 ARG HB2 . 30951 1 65 . 1 . 1 10 10 ARG HG2 H 1 1.669 0.002 . 2 . . . . A 10 ARG HG2 . 30951 1 66 . 1 . 1 10 10 ARG HD2 H 1 3.219 0.002 . 2 . . . . A 10 ARG HD2 . 30951 1 67 . 1 . 1 10 10 ARG HE H 1 7.143 0.001 . 1 . . . . A 10 ARG HE . 30951 1 68 . 1 . 1 10 10 ARG CA C 13 56.495 0.000 . 1 . . . . A 10 ARG CA . 30951 1 69 . 1 . 1 10 10 ARG CB C 13 26.445 0.001 . 1 . . . . A 10 ARG CB . 30951 1 70 . 1 . 1 10 10 ARG CG C 13 23.959 0.000 . 1 . . . . A 10 ARG CG . 30951 1 71 . 1 . 1 10 10 ARG CD C 13 39.808 0.000 . 1 . . . . A 10 ARG CD . 30951 1 72 . 1 . 1 10 10 ARG N N 15 117.994 0.000 . 1 . . . . A 10 ARG N . 30951 1 73 . 1 . 1 11 11 ASN H H 1 8.232 0.001 . 1 . . . . A 11 ASN H . 30951 1 74 . 1 . 1 11 11 ASN HA H 1 4.517 0.002 . 1 . . . . A 11 ASN HA . 30951 1 75 . 1 . 1 11 11 ASN HB2 H 1 2.978 0.006 . 2 . . . . A 11 ASN HB2 . 30951 1 76 . 1 . 1 11 11 ASN HB3 H 1 2.897 0.004 . 2 . . . . A 11 ASN HB3 . 30951 1 77 . 1 . 1 11 11 ASN HD21 H 1 7.620 0.001 . 2 . . . . A 11 ASN HD21 . 30951 1 78 . 1 . 1 11 11 ASN HD22 H 1 6.870 0.000 . 2 . . . . A 11 ASN HD22 . 30951 1 79 . 1 . 1 11 11 ASN CA C 13 53.674 0.000 . 1 . . . . A 11 ASN CA . 30951 1 80 . 1 . 1 11 11 ASN CB C 13 34.732 0.058 . 1 . . . . A 11 ASN CB . 30951 1 81 . 1 . 1 11 11 ASN ND2 N 15 112.158 0.001 . 1 . . . . A 11 ASN ND2 . 30951 1 82 . 1 . 1 12 12 ILE H H 1 8.223 0.002 . 1 . . . . A 12 ILE H . 30951 1 83 . 1 . 1 12 12 ILE HA H 1 3.607 0.002 . 1 . . . . A 12 ILE HA . 30951 1 84 . 1 . 1 12 12 ILE HB H 1 1.845 0.005 . 1 . . . . A 12 ILE HB . 30951 1 85 . 1 . 1 12 12 ILE HG12 H 1 1.011 0.004 . 2 . . . . A 12 ILE HG12 . 30951 1 86 . 1 . 1 12 12 ILE HG21 H 1 0.744 0.004 . . . . . . A 12 ILE HG21 . 30951 1 87 . 1 . 1 12 12 ILE HG22 H 1 0.744 0.004 . . . . . . A 12 ILE HG22 . 30951 1 88 . 1 . 1 12 12 ILE HG23 H 1 0.744 0.004 . . . . . . A 12 ILE HG23 . 30951 1 89 . 1 . 1 12 12 ILE HD11 H 1 0.800 0.002 . . . . . . A 12 ILE HD11 . 30951 1 90 . 1 . 1 12 12 ILE HD12 H 1 0.800 0.002 . . . . . . A 12 ILE HD12 . 30951 1 91 . 1 . 1 12 12 ILE HD13 H 1 0.800 0.002 . . . . . . A 12 ILE HD13 . 30951 1 92 . 1 . 1 12 12 ILE CA C 13 62.963 0.000 . 1 . . . . A 12 ILE CA . 30951 1 93 . 1 . 1 12 12 ILE CB C 13 35.432 0.011 . 1 . . . . A 12 ILE CB . 30951 1 94 . 1 . 1 12 12 ILE CG1 C 13 26.141 0.000 . 1 . . . . A 12 ILE CG1 . 30951 1 95 . 1 . 1 12 12 ILE CG2 C 13 14.113 0.000 . 1 . . . . A 12 ILE CG2 . 30951 1 96 . 1 . 1 12 12 ILE CD1 C 13 10.762 0.003 . 1 . . . . A 12 ILE CD1 . 30951 1 97 . 1 . 1 12 12 ILE N N 15 123.090 0.000 . 1 . . . . A 12 ILE N . 30951 1 98 . 1 . 1 13 13 TYR H H 1 8.679 0.001 . 1 . . . . A 13 TYR H . 30951 1 99 . 1 . 1 13 13 TYR HA H 1 3.630 0.004 . 1 . . . . A 13 TYR HA . 30951 1 100 . 1 . 1 13 13 TYR HB2 H 1 3.496 0.003 . 2 . . . . A 13 TYR HB2 . 30951 1 101 . 1 . 1 13 13 TYR HB3 H 1 3.139 0.002 . 2 . . . . A 13 TYR HB3 . 30951 1 102 . 1 . 1 13 13 TYR HD1 H 1 6.799 0.001 . 3 . . . . A 13 TYR HD1 . 30951 1 103 . 1 . 1 13 13 TYR HD2 H 1 6.799 0.001 . 3 . . . . A 13 TYR HD2 . 30951 1 104 . 1 . 1 13 13 TYR HE1 H 1 6.701 0.003 . 3 . . . . A 13 TYR HE1 . 30951 1 105 . 1 . 1 13 13 TYR HE2 H 1 6.701 0.003 . 3 . . . . A 13 TYR HE2 . 30951 1 106 . 1 . 1 13 13 TYR CA C 13 60.837 0.000 . 1 . . . . A 13 TYR CA . 30951 1 107 . 1 . 1 13 13 TYR CB C 13 35.722 0.012 . 1 . . . . A 13 TYR CB . 30951 1 108 . 1 . 1 13 13 TYR CD1 C 13 130.195 0.000 . 3 . . . . A 13 TYR CD1 . 30951 1 109 . 1 . 1 13 13 TYR CE1 C 13 115.430 0.000 . 3 . . . . A 13 TYR CE1 . 30951 1 110 . 1 . 1 13 13 TYR N N 15 122.386 0.000 . 1 . . . . A 13 TYR N . 30951 1 111 . 1 . 1 14 14 ASN H H 1 8.893 0.000 . 1 . . . . A 14 ASN H . 30951 1 112 . 1 . 1 14 14 ASN HA H 1 4.130 0.001 . 1 . . . . A 14 ASN HA . 30951 1 113 . 1 . 1 14 14 ASN HB2 H 1 2.678 0.002 . 2 . . . . A 14 ASN HB2 . 30951 1 114 . 1 . 1 14 14 ASN HB3 H 1 2.970 0.001 . 2 . . . . A 14 ASN HB3 . 30951 1 115 . 1 . 1 14 14 ASN HD21 H 1 7.857 0.001 . 2 . . . . A 14 ASN HD21 . 30951 1 116 . 1 . 1 14 14 ASN HD22 H 1 6.749 0.001 . 2 . . . . A 14 ASN HD22 . 30951 1 117 . 1 . 1 14 14 ASN CB C 13 34.749 0.041 . 1 . . . . A 14 ASN CB . 30951 1 118 . 1 . 1 14 14 ASN ND2 N 15 110.568 0.004 . 1 . . . . A 14 ASN ND2 . 30951 1 119 . 1 . 1 15 15 THR H H 1 8.513 0.002 . 1 . . . . A 15 THR H . 30951 1 120 . 1 . 1 15 15 THR HA H 1 3.889 0.002 . 1 . . . . A 15 THR HA . 30951 1 121 . 1 . 1 15 15 THR HB H 1 4.136 0.004 . 1 . . . . A 15 THR HB . 30951 1 122 . 1 . 1 15 15 THR HG21 H 1 1.185 0.004 . . . . . . A 15 THR HG21 . 30951 1 123 . 1 . 1 15 15 THR HG22 H 1 1.185 0.004 . . . . . . A 15 THR HG22 . 30951 1 124 . 1 . 1 15 15 THR HG23 H 1 1.185 0.004 . . . . . . A 15 THR HG23 . 30951 1 125 . 1 . 1 15 15 THR CA C 13 64.381 0.000 . 1 . . . . A 15 THR CA . 30951 1 126 . 1 . 1 15 15 THR CB C 13 66.064 0.020 . 1 . . . . A 15 THR CB . 30951 1 127 . 1 . 1 15 15 THR CG2 C 13 18.907 0.000 . 1 . . . . A 15 THR CG2 . 30951 1 128 . 1 . 1 15 15 THR N N 15 118.788 0.000 . 1 . . . . A 15 THR N . 30951 1 129 . 1 . 1 16 16 CYS H H 1 8.156 0.002 . 1 . . . . A 16 CYS H . 30951 1 130 . 1 . 1 16 16 CYS HA H 1 4.121 0.007 . 1 . . . . A 16 CYS HA . 30951 1 131 . 1 . 1 16 16 CYS HB2 H 1 2.952 0.005 . 2 . . . . A 16 CYS HB2 . 30951 1 132 . 1 . 1 16 16 CYS HB3 H 1 3.207 0.001 . 2 . . . . A 16 CYS HB3 . 30951 1 133 . 1 . 1 16 16 CYS CB C 13 32.984 0.011 . 1 . . . . A 16 CYS CB . 30951 1 134 . 1 . 1 16 16 CYS N N 15 123.635 0.000 . 1 . . . . A 16 CYS N . 30951 1 135 . 1 . 1 17 17 ARG H H 1 8.399 0.003 . 1 . . . . A 17 ARG H . 30951 1 136 . 1 . 1 17 17 ARG HA H 1 3.970 0.000 . 1 . . . . A 17 ARG HA . 30951 1 137 . 1 . 1 17 17 ARG HB2 H 1 1.574 0.003 . 2 . . . . A 17 ARG HB2 . 30951 1 138 . 1 . 1 17 17 ARG HB3 H 1 1.714 0.002 . 2 . . . . A 17 ARG HB3 . 30951 1 139 . 1 . 1 17 17 ARG HG2 H 1 0.881 0.002 . 2 . . . . A 17 ARG HG2 . 30951 1 140 . 1 . 1 17 17 ARG HG3 H 1 1.093 0.001 . 2 . . . . A 17 ARG HG3 . 30951 1 141 . 1 . 1 17 17 ARG HD2 H 1 3.001 0.003 . 2 . . . . A 17 ARG HD2 . 30951 1 142 . 1 . 1 17 17 ARG HD3 H 1 2.470 0.001 . 2 . . . . A 17 ARG HD3 . 30951 1 143 . 1 . 1 17 17 ARG HE H 1 6.869 0.001 . 1 . . . . A 17 ARG HE . 30951 1 144 . 1 . 1 17 17 ARG CG C 13 23.387 0.000 . 1 . . . . A 17 ARG CG . 30951 1 145 . 1 . 1 17 17 ARG CD C 13 38.090 0.020 . 1 . . . . A 17 ARG CD . 30951 1 146 . 1 . 1 17 17 ARG N N 15 124.035 0.000 . 1 . . . . A 17 ARG N . 30951 1 147 . 1 . 1 18 18 PHE H H 1 8.584 0.001 . 1 . . . . A 18 PHE H . 30951 1 148 . 1 . 1 18 18 PHE HA H 1 4.282 0.000 . 1 . . . . A 18 PHE HA . 30951 1 149 . 1 . 1 18 18 PHE HB2 H 1 3.172 0.002 . 2 . . . . A 18 PHE HB2 . 30951 1 150 . 1 . 1 18 18 PHE HD1 H 1 7.189 0.002 . 3 . . . . A 18 PHE HD1 . 30951 1 151 . 1 . 1 18 18 PHE HD2 H 1 7.189 0.002 . 3 . . . . A 18 PHE HD2 . 30951 1 152 . 1 . 1 18 18 PHE HE1 H 1 7.261 0.002 . 3 . . . . A 18 PHE HE1 . 30951 1 153 . 1 . 1 18 18 PHE HE2 H 1 7.261 0.002 . 3 . . . . A 18 PHE HE2 . 30951 1 154 . 1 . 1 18 18 PHE HZ H 1 7.213 0.000 . 1 . . . . A 18 PHE HZ . 30951 1 155 . 1 . 1 18 18 PHE CA C 13 57.745 0.000 . 1 . . . . A 18 PHE CA . 30951 1 156 . 1 . 1 18 18 PHE CB C 13 35.716 0.031 . 1 . . . . A 18 PHE CB . 30951 1 157 . 1 . 1 18 18 PHE CD2 C 13 128.960 0.000 . 3 . . . . A 18 PHE CD2 . 30951 1 158 . 1 . 1 18 18 PHE CE1 C 13 128.626 0.000 . 3 . . . . A 18 PHE CE1 . 30951 1 159 . 1 . 1 18 18 PHE CZ C 13 127.131 0.000 . 1 . . . . A 18 PHE CZ . 30951 1 160 . 1 . 1 18 18 PHE N N 15 123.267 0.000 . 1 . . . . A 18 PHE N . 30951 1 161 . 1 . 1 19 19 GLY H H 1 7.578 0.001 . 1 . . . . A 19 GLY H . 30951 1 162 . 1 . 1 19 19 GLY HA2 H 1 3.773 0.004 . 2 . . . . A 19 GLY HA2 . 30951 1 163 . 1 . 1 19 19 GLY HA3 H 1 4.123 0.004 . 2 . . . . A 19 GLY HA3 . 30951 1 164 . 1 . 1 19 19 GLY CA C 13 42.497 0.003 . 1 . . . . A 19 GLY CA . 30951 1 165 . 1 . 1 20 20 GLY H H 1 7.629 0.002 . 1 . . . . A 20 GLY H . 30951 1 166 . 1 . 1 20 20 GLY HA2 H 1 3.584 0.004 . 2 . . . . A 20 GLY HA2 . 30951 1 167 . 1 . 1 20 20 GLY HA3 H 1 4.298 0.004 . 2 . . . . A 20 GLY HA3 . 30951 1 168 . 1 . 1 20 20 GLY CA C 13 41.976 0.000 . 1 . . . . A 20 GLY CA . 30951 1 169 . 1 . 1 20 20 GLY N N 15 106.432 0.000 . 1 . . . . A 20 GLY N . 30951 1 170 . 1 . 1 21 21 GLY H H 1 8.056 0.003 . 1 . . . . A 21 GLY H . 30951 1 171 . 1 . 1 21 21 GLY HA2 H 1 4.029 0.002 . 2 . . . . A 21 GLY HA2 . 30951 1 172 . 1 . 1 21 21 GLY HA3 H 1 3.352 0.003 . 2 . . . . A 21 GLY HA3 . 30951 1 173 . 1 . 1 21 21 GLY CA C 13 42.487 0.017 . 1 . . . . A 21 GLY CA . 30951 1 174 . 1 . 1 21 21 GLY N N 15 109.102 0.000 . 1 . . . . A 21 GLY N . 30951 1 175 . 1 . 1 22 22 SER H H 1 8.323 0.003 . 1 . . . . A 22 SER H . 30951 1 176 . 1 . 1 22 22 SER HA H 1 4.257 0.000 . 1 . . . . A 22 SER HA . 30951 1 177 . 1 . 1 22 22 SER HB2 H 1 4.010 0.005 . 2 . . . . A 22 SER HB2 . 30951 1 178 . 1 . 1 22 22 SER CA C 13 59.394 0.000 . 1 . . . . A 22 SER CA . 30951 1 179 . 1 . 1 22 22 SER CB C 13 62.015 0.000 . 1 . . . . A 22 SER CB . 30951 1 180 . 1 . 1 22 22 SER N N 15 119.074 0.000 . 1 . . . . A 22 SER N . 30951 1 181 . 1 . 1 23 23 ARG H H 1 8.970 0.002 . 1 . . . . A 23 ARG H . 30951 1 182 . 1 . 1 23 23 ARG HA H 1 3.777 0.002 . 1 . . . . A 23 ARG HA . 30951 1 183 . 1 . 1 23 23 ARG HB2 H 1 1.778 0.003 . 2 . . . . A 23 ARG HB2 . 30951 1 184 . 1 . 1 23 23 ARG HD2 H 1 3.097 0.003 . 2 . . . . A 23 ARG HD2 . 30951 1 185 . 1 . 1 23 23 ARG HE H 1 7.095 0.002 . 1 . . . . A 23 ARG HE . 30951 1 186 . 1 . 1 23 23 ARG CA C 13 58.478 0.000 . 1 . . . . A 23 ARG CA . 30951 1 187 . 1 . 1 23 23 ARG CB C 13 27.288 0.000 . 1 . . . . A 23 ARG CB . 30951 1 188 . 1 . 1 23 23 ARG CD C 13 41.096 0.000 . 1 . . . . A 23 ARG CD . 30951 1 189 . 1 . 1 23 23 ARG N N 15 120.542 0.000 . 1 . . . . A 23 ARG N . 30951 1 190 . 1 . 1 24 24 THR H H 1 7.789 0.001 . 1 . . . . A 24 THR H . 30951 1 191 . 1 . 1 24 24 THR HA H 1 3.838 0.002 . 1 . . . . A 24 THR HA . 30951 1 192 . 1 . 1 24 24 THR HB H 1 3.955 0.006 . 1 . . . . A 24 THR HB . 30951 1 193 . 1 . 1 24 24 THR HG21 H 1 1.169 0.003 . . . . . . A 24 THR HG21 . 30951 1 194 . 1 . 1 24 24 THR HG22 H 1 1.169 0.003 . . . . . . A 24 THR HG22 . 30951 1 195 . 1 . 1 24 24 THR HG23 H 1 1.169 0.003 . . . . . . A 24 THR HG23 . 30951 1 196 . 1 . 1 24 24 THR CA C 13 63.322 0.035 . 1 . . . . A 24 THR CA . 30951 1 197 . 1 . 1 24 24 THR CB C 13 65.984 0.000 . 1 . . . . A 24 THR CB . 30951 1 198 . 1 . 1 24 24 THR CG2 C 13 18.933 0.000 . 1 . . . . A 24 THR CG2 . 30951 1 199 . 1 . 1 24 24 THR N N 15 110.785 0.000 . 1 . . . . A 24 THR N . 30951 1 200 . 1 . 1 25 25 LEU H H 1 7.799 0.001 . 1 . . . . A 25 LEU H . 30951 1 201 . 1 . 1 25 25 LEU HA H 1 4.056 0.002 . 1 . . . . A 25 LEU HA . 30951 1 202 . 1 . 1 25 25 LEU HB2 H 1 1.672 0.001 . 2 . . . . A 25 LEU HB2 . 30951 1 203 . 1 . 1 25 25 LEU HB3 H 1 1.534 0.002 . 2 . . . . A 25 LEU HB3 . 30951 1 204 . 1 . 1 25 25 LEU HG H 1 1.381 0.002 . 1 . . . . A 25 LEU HG . 30951 1 205 . 1 . 1 25 25 LEU CA C 13 55.699 0.035 . 1 . . . . A 25 LEU CA . 30951 1 206 . 1 . 1 25 25 LEU CB C 13 39.012 0.008 . 1 . . . . A 25 LEU CB . 30951 1 207 . 1 . 1 25 25 LEU CG C 13 24.637 0.000 . 1 . . . . A 25 LEU CG . 30951 1 208 . 1 . 1 25 25 LEU N N 15 125.425 0.000 . 1 . . . . A 25 LEU N . 30951 1 209 . 1 . 1 26 26 CYS H H 1 8.670 0.001 . 1 . . . . A 26 CYS H . 30951 1 210 . 1 . 1 26 26 CYS HA H 1 4.529 0.004 . 1 . . . . A 26 CYS HA . 30951 1 211 . 1 . 1 26 26 CYS HB2 H 1 2.694 0.001 . 2 . . . . A 26 CYS HB2 . 30951 1 212 . 1 . 1 26 26 CYS HB3 H 1 2.282 0.001 . 2 . . . . A 26 CYS HB3 . 30951 1 213 . 1 . 1 26 26 CYS CA C 13 52.217 0.000 . 1 . . . . A 26 CYS CA . 30951 1 214 . 1 . 1 26 26 CYS CB C 13 33.078 0.021 . 1 . . . . A 26 CYS CB . 30951 1 215 . 1 . 1 26 26 CYS N N 15 115.484 0.000 . 1 . . . . A 26 CYS N . 30951 1 216 . 1 . 1 27 27 ALA H H 1 8.895 0.001 . 1 . . . . A 27 ALA H . 30951 1 217 . 1 . 1 27 27 ALA HA H 1 3.931 0.004 . 1 . . . . A 27 ALA HA . 30951 1 218 . 1 . 1 27 27 ALA HB1 H 1 1.522 0.001 . . . . . . A 27 ALA HB1 . 30951 1 219 . 1 . 1 27 27 ALA HB2 H 1 1.522 0.001 . . . . . . A 27 ALA HB2 . 30951 1 220 . 1 . 1 27 27 ALA HB3 H 1 1.522 0.001 . . . . . . A 27 ALA HB3 . 30951 1 221 . 1 . 1 27 27 ALA CA C 13 54.192 0.027 . 1 . . . . A 27 ALA CA . 30951 1 222 . 1 . 1 27 27 ALA CB C 13 15.124 0.041 . 1 . . . . A 27 ALA CB . 30951 1 223 . 1 . 1 28 28 LYS H H 1 7.532 0.004 . 1 . . . . A 28 LYS H . 30951 1 224 . 1 . 1 28 28 LYS HA H 1 3.995 0.001 . 1 . . . . A 28 LYS HA . 30951 1 225 . 1 . 1 28 28 LYS HB2 H 1 2.040 0.004 . 2 . . . . A 28 LYS HB2 . 30951 1 226 . 1 . 1 28 28 LYS HB3 H 1 1.944 0.009 . 2 . . . . A 28 LYS HB3 . 30951 1 227 . 1 . 1 28 28 LYS HE2 H 1 2.883 0.000 . 2 . . . . A 28 LYS HE2 . 30951 1 228 . 1 . 1 28 28 LYS CB C 13 29.347 0.035 . 1 . . . . A 28 LYS CB . 30951 1 229 . 1 . 1 28 28 LYS N N 15 119.452 0.000 . 1 . . . . A 28 LYS N . 30951 1 230 . 1 . 1 29 29 LEU H H 1 8.231 0.001 . 1 . . . . A 29 LEU H . 30951 1 231 . 1 . 1 29 29 LEU HA H 1 4.063 0.000 . 1 . . . . A 29 LEU HA . 30951 1 232 . 1 . 1 29 29 LEU HB2 H 1 1.516 0.001 . 2 . . . . A 29 LEU HB2 . 30951 1 233 . 1 . 1 29 29 LEU HB3 H 1 1.653 0.002 . 2 . . . . A 29 LEU HB3 . 30951 1 234 . 1 . 1 29 29 LEU CA C 13 54.696 0.000 . 1 . . . . A 29 LEU CA . 30951 1 235 . 1 . 1 29 29 LEU CB C 13 40.252 0.000 . 1 . . . . A 29 LEU CB . 30951 1 236 . 1 . 1 30 30 SER H H 1 7.573 0.001 . 1 . . . . A 30 SER H . 30951 1 237 . 1 . 1 30 30 SER HA H 1 4.194 0.001 . 1 . . . . A 30 SER HA . 30951 1 238 . 1 . 1 30 30 SER HB2 H 1 4.488 0.002 . 2 . . . . A 30 SER HB2 . 30951 1 239 . 1 . 1 30 30 SER HB3 H 1 3.708 0.003 . 2 . . . . A 30 SER HB3 . 30951 1 240 . 1 . 1 30 30 SER HG H 1 5.601 0.007 . 1 . . . . A 30 SER HG . 30951 1 241 . 1 . 1 30 30 SER CA C 13 56.916 0.000 . 1 . . . . A 30 SER CA . 30951 1 242 . 1 . 1 30 30 SER CB C 13 63.910 0.012 . 1 . . . . A 30 SER CB . 30951 1 243 . 1 . 1 31 31 GLY H H 1 8.035 0.002 . 1 . . . . A 31 GLY H . 30951 1 244 . 1 . 1 31 31 GLY HA2 H 1 4.252 0.002 . 2 . . . . A 31 GLY HA2 . 30951 1 245 . 1 . 1 31 31 GLY HA3 H 1 3.765 0.000 . 2 . . . . A 31 GLY HA3 . 30951 1 246 . 1 . 1 31 31 GLY CA C 13 42.897 0.008 . 1 . . . . A 31 GLY CA . 30951 1 247 . 1 . 1 31 31 GLY N N 15 109.806 0.000 . 1 . . . . A 31 GLY N . 30951 1 248 . 1 . 1 32 32 CYS H H 1 8.012 0.002 . 1 . . . . A 32 CYS H . 30951 1 249 . 1 . 1 32 32 CYS HA H 1 4.743 0.004 . 1 . . . . A 32 CYS HA . 30951 1 250 . 1 . 1 32 32 CYS HB2 H 1 2.775 0.008 . 2 . . . . A 32 CYS HB2 . 30951 1 251 . 1 . 1 32 32 CYS HB3 H 1 2.200 0.001 . 2 . . . . A 32 CYS HB3 . 30951 1 252 . 1 . 1 32 32 CYS CA C 13 56.008 0.000 . 1 . . . . A 32 CYS CA . 30951 1 253 . 1 . 1 32 32 CYS CB C 13 45.526 0.012 . 1 . . . . A 32 CYS CB . 30951 1 254 . 1 . 1 32 32 CYS N N 15 117.725 0.000 . 1 . . . . A 32 CYS N . 30951 1 255 . 1 . 1 33 33 LYS H H 1 8.565 0.002 . 1 . . . . A 33 LYS H . 30951 1 256 . 1 . 1 33 33 LYS HA H 1 4.464 0.002 . 1 . . . . A 33 LYS HA . 30951 1 257 . 1 . 1 33 33 LYS HG2 H 1 1.260 0.016 . 2 . . . . A 33 LYS HG2 . 30951 1 258 . 1 . 1 33 33 LYS HG3 H 1 1.229 0.000 . 2 . . . . A 33 LYS HG3 . 30951 1 259 . 1 . 1 33 33 LYS HD2 H 1 1.481 0.008 . 2 . . . . A 33 LYS HD2 . 30951 1 260 . 1 . 1 33 33 LYS HE2 H 1 2.820 0.002 . 2 . . . . A 33 LYS HE2 . 30951 1 261 . 1 . 1 33 33 LYS CA C 13 51.843 0.000 . 1 . . . . A 33 LYS CA . 30951 1 262 . 1 . 1 33 33 LYS CB C 13 32.816 0.029 . 1 . . . . A 33 LYS CB . 30951 1 263 . 1 . 1 33 33 LYS CG C 13 22.154 0.029 . 1 . . . . A 33 LYS CG . 30951 1 264 . 1 . 1 33 33 LYS CD C 13 26.238 0.011 . 1 . . . . A 33 LYS CD . 30951 1 265 . 1 . 1 33 33 LYS CE C 13 39.260 0.000 . 1 . . . . A 33 LYS CE . 30951 1 266 . 1 . 1 34 34 ILE H H 1 8.564 0.002 . 1 . . . . A 34 ILE H . 30951 1 267 . 1 . 1 34 34 ILE HA H 1 4.517 0.003 . 1 . . . . A 34 ILE HA . 30951 1 268 . 1 . 1 34 34 ILE HB H 1 1.793 0.004 . 1 . . . . A 34 ILE HB . 30951 1 269 . 1 . 1 34 34 ILE HG12 H 1 1.166 0.003 . 2 . . . . A 34 ILE HG12 . 30951 1 270 . 1 . 1 34 34 ILE HG21 H 1 0.632 0.003 . . . . . . A 34 ILE HG21 . 30951 1 271 . 1 . 1 34 34 ILE HG22 H 1 0.632 0.003 . . . . . . A 34 ILE HG22 . 30951 1 272 . 1 . 1 34 34 ILE HG23 H 1 0.632 0.003 . . . . . . A 34 ILE HG23 . 30951 1 273 . 1 . 1 34 34 ILE HD11 H 1 0.468 0.003 . . . . . . A 34 ILE HD11 . 30951 1 274 . 1 . 1 34 34 ILE HD12 H 1 0.468 0.003 . . . . . . A 34 ILE HD12 . 30951 1 275 . 1 . 1 34 34 ILE HD13 H 1 0.468 0.003 . . . . . . A 34 ILE HD13 . 30951 1 276 . 1 . 1 34 34 ILE CA C 13 56.289 0.034 . 1 . . . . A 34 ILE CA . 30951 1 277 . 1 . 1 34 34 ILE CB C 13 33.459 0.016 . 1 . . . . A 34 ILE CB . 30951 1 278 . 1 . 1 34 34 ILE CG1 C 13 24.297 0.008 . 1 . . . . A 34 ILE CG1 . 30951 1 279 . 1 . 1 34 34 ILE CG2 C 13 14.673 0.000 . 1 . . . . A 34 ILE CG2 . 30951 1 280 . 1 . 1 34 34 ILE CD1 C 13 7.534 0.000 . 1 . . . . A 34 ILE CD1 . 30951 1 281 . 1 . 1 35 35 VAL H H 1 8.481 0.001 . 1 . . . . A 35 VAL H . 30951 1 282 . 1 . 1 35 35 VAL HA H 1 4.635 0.001 . 1 . . . . A 35 VAL HA . 30951 1 283 . 1 . 1 35 35 VAL HB H 1 2.206 0.001 . 1 . . . . A 35 VAL HB . 30951 1 284 . 1 . 1 35 35 VAL HG11 H 1 0.697 0.004 . . . . . . A 35 VAL HG11 . 30951 1 285 . 1 . 1 35 35 VAL HG12 H 1 0.697 0.004 . . . . . . A 35 VAL HG12 . 30951 1 286 . 1 . 1 35 35 VAL HG13 H 1 0.697 0.004 . . . . . . A 35 VAL HG13 . 30951 1 287 . 1 . 1 35 35 VAL HG21 H 1 0.760 0.002 . . . . . . A 35 VAL HG21 . 30951 1 288 . 1 . 1 35 35 VAL HG22 H 1 0.760 0.002 . . . . . . A 35 VAL HG22 . 30951 1 289 . 1 . 1 35 35 VAL HG23 H 1 0.760 0.002 . . . . . . A 35 VAL HG23 . 30951 1 290 . 1 . 1 35 35 VAL CA C 13 56.463 0.000 . 1 . . . . A 35 VAL CA . 30951 1 291 . 1 . 1 35 35 VAL CB C 13 32.219 0.019 . 1 . . . . A 35 VAL CB . 30951 1 292 . 1 . 1 35 35 VAL CG1 C 13 16.840 0.000 . 2 . . . . A 35 VAL CG1 . 30951 1 293 . 1 . 1 35 35 VAL CG2 C 13 18.605 0.000 . 2 . . . . A 35 VAL CG2 . 30951 1 294 . 1 . 1 35 35 VAL N N 15 121.998 0.000 . 1 . . . . A 35 VAL N . 30951 1 295 . 1 . 1 36 36 SER H H 1 8.643 0.002 . 1 . . . . A 36 SER H . 30951 1 296 . 1 . 1 36 36 SER HA H 1 4.421 0.003 . 1 . . . . A 36 SER HA . 30951 1 297 . 1 . 1 36 36 SER HB2 H 1 3.786 0.004 . 2 . . . . A 36 SER HB2 . 30951 1 298 . 1 . 1 36 36 SER CA C 13 55.876 0.000 . 1 . . . . A 36 SER CA . 30951 1 299 . 1 . 1 36 36 SER CB C 13 60.801 0.000 . 1 . . . . A 36 SER CB . 30951 1 300 . 1 . 1 36 36 SER N N 15 117.843 0.000 . 1 . . . . A 36 SER N . 30951 1 301 . 1 . 1 37 37 GLY H H 1 7.945 0.002 . 1 . . . . A 37 GLY H . 30951 1 302 . 1 . 1 37 37 GLY HA2 H 1 4.096 0.000 . 2 . . . . A 37 GLY HA2 . 30951 1 303 . 1 . 1 37 37 GLY HA3 H 1 4.050 0.002 . 2 . . . . A 37 GLY HA3 . 30951 1 304 . 1 . 1 37 37 GLY CA C 13 41.845 0.007 . 1 . . . . A 37 GLY CA . 30951 1 305 . 1 . 1 37 37 GLY N N 15 110.425 0.000 . 1 . . . . A 37 GLY N . 30951 1 306 . 1 . 1 38 38 THR H H 1 8.173 0.002 . 1 . . . . A 38 THR H . 30951 1 307 . 1 . 1 38 38 THR HA H 1 4.261 0.002 . 1 . . . . A 38 THR HA . 30951 1 308 . 1 . 1 38 38 THR HB H 1 4.340 0.008 . 1 . . . . A 38 THR HB . 30951 1 309 . 1 . 1 38 38 THR HG21 H 1 1.107 0.003 . . . . . . A 38 THR HG21 . 30951 1 310 . 1 . 1 38 38 THR HG22 H 1 1.107 0.003 . . . . . . A 38 THR HG22 . 30951 1 311 . 1 . 1 38 38 THR HG23 H 1 1.107 0.003 . . . . . . A 38 THR HG23 . 30951 1 312 . 1 . 1 38 38 THR CB C 13 66.928 0.013 . 1 . . . . A 38 THR CB . 30951 1 313 . 1 . 1 38 38 THR CG2 C 13 18.922 0.000 . 1 . . . . A 38 THR CG2 . 30951 1 314 . 1 . 1 38 38 THR N N 15 107.180 0.000 . 1 . . . . A 38 THR N . 30951 1 315 . 1 . 1 39 39 THR H H 1 7.709 0.002 . 1 . . . . A 39 THR H . 30951 1 316 . 1 . 1 39 39 THR HA H 1 4.442 0.001 . 1 . . . . A 39 THR HA . 30951 1 317 . 1 . 1 39 39 THR HB H 1 3.925 0.006 . 1 . . . . A 39 THR HB . 30951 1 318 . 1 . 1 39 39 THR HG1 H 1 1.051 0.004 . 1 . . . . A 39 THR HG1 . 30951 1 319 . 1 . 1 39 39 THR CB C 13 68.307 0.012 . 1 . . . . A 39 THR CB . 30951 1 320 . 1 . 1 39 39 THR CG2 C 13 18.821 0.000 . 1 . . . . A 39 THR CG2 . 30951 1 321 . 1 . 1 39 39 THR N N 15 114.848 0.000 . 1 . . . . A 39 THR N . 30951 1 322 . 1 . 1 40 40 CYS H H 1 8.712 0.001 . 1 . . . . A 40 CYS H . 30951 1 323 . 1 . 1 40 40 CYS HA H 1 4.929 0.002 . 1 . . . . A 40 CYS HA . 30951 1 324 . 1 . 1 40 40 CYS HB2 H 1 2.615 0.003 . 2 . . . . A 40 CYS HB2 . 30951 1 325 . 1 . 1 40 40 CYS HB3 H 1 3.097 0.000 . 2 . . . . A 40 CYS HB3 . 30951 1 326 . 1 . 1 40 40 CYS CA C 13 50.263 0.000 . 1 . . . . A 40 CYS CA . 30951 1 327 . 1 . 1 40 40 CYS CB C 13 36.681 0.039 . 1 . . . . A 40 CYS CB . 30951 1 328 . 1 . 1 40 40 CYS N N 15 122.602 0.000 . 1 . . . . A 40 CYS N . 30951 1 329 . 1 . 1 41 41 PRO HA H 1 4.353 0.001 . 1 . . . . A 41 PRO HA . 30951 1 330 . 1 . 1 41 41 PRO HB2 H 1 2.204 0.001 . 2 . . . . A 41 PRO HB2 . 30951 1 331 . 1 . 1 41 41 PRO HG2 H 1 1.885 0.003 . 2 . . . . A 41 PRO HG2 . 30951 1 332 . 1 . 1 41 41 PRO HD2 H 1 3.756 0.003 . 2 . . . . A 41 PRO HD2 . 30951 1 333 . 1 . 1 41 41 PRO HD3 H 1 3.582 0.002 . 2 . . . . A 41 PRO HD3 . 30951 1 334 . 1 . 1 41 41 PRO CA C 13 60.320 0.000 . 1 . . . . A 41 PRO CA . 30951 1 335 . 1 . 1 41 41 PRO CB C 13 29.488 0.005 . 1 . . . . A 41 PRO CB . 30951 1 336 . 1 . 1 41 41 PRO CG C 13 24.521 0.000 . 1 . . . . A 41 PRO CG . 30951 1 337 . 1 . 1 41 41 PRO CD C 13 47.922 0.018 . 1 . . . . A 41 PRO CD . 30951 1 338 . 1 . 1 42 42 LYS H H 1 8.146 0.002 . 1 . . . . A 42 LYS H . 30951 1 339 . 1 . 1 42 42 LYS HA H 1 4.022 0.000 . 1 . . . . A 42 LYS HA . 30951 1 340 . 1 . 1 42 42 LYS HB2 H 1 1.630 0.000 . 2 . . . . A 42 LYS HB2 . 30951 1 341 . 1 . 1 42 42 LYS HB3 H 1 1.719 0.000 . 2 . . . . A 42 LYS HB3 . 30951 1 342 . 1 . 1 42 42 LYS HG2 H 1 1.347 0.002 . 2 . . . . A 42 LYS HG2 . 30951 1 343 . 1 . 1 42 42 LYS HE2 H 1 2.909 0.000 . 2 . . . . A 42 LYS HE2 . 30951 1 344 . 1 . 1 42 42 LYS HZ1 H 1 7.424 0.000 . 1 . . . . A 42 LYS HZ1 . 30951 1 345 . 1 . 1 42 42 LYS HZ2 H 1 7.424 0.000 . 1 . . . . A 42 LYS HZ2 . 30951 1 346 . 1 . 1 42 42 LYS HZ3 H 1 7.424 0.000 . 1 . . . . A 42 LYS HZ3 . 30951 1 347 . 1 . 1 42 42 LYS CB C 13 30.486 0.014 . 1 . . . . A 42 LYS CB . 30951 1 348 . 1 . 1 42 42 LYS CG C 13 22.284 0.000 . 1 . . . . A 42 LYS CG . 30951 1 349 . 1 . 1 42 42 LYS N N 15 125.739 0.000 . 1 . . . . A 42 LYS N . 30951 1 stop_ save_