data_30876 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30876 _Entry.Title ; Solution NMR structure of an avian defensin, AvBD3, from mallard ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-03-10 _Entry.Accession_date 2021-03-10 _Entry.Last_release_date 2021-08-04 _Entry.Original_release_date 2021-08-04 _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 K. Rosengren K. J. . . 30876 2 H. Andersson H. S. . . 30876 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 30876 beta-defensin . 30876 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30876 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 94 30876 '15N chemical shifts' 34 30876 '1H chemical shifts' 236 30876 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 1 . . 2021-08-09 . original BMRB . 30876 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7LZL 'BMRB Entry Tracking System' 30876 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30876 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Relation between structure and function of three avian beta-defensin 3b variants from mallard (Anas platyrhynchos) ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year . _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 A. Helin A. S. . . 30876 1 2 J. Chapman J. R. . . 30876 1 3 C. Tolf C. . . . 30876 1 4 L. Aarts L. . . . 30876 1 5 I. Bususu I. . . . 30876 1 6 K. Rosengren K. J. . . 30876 1 7 H. Andersson H. S. . . 30876 1 8 J. Waldenstrom J. . . . 30876 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30876 _Assembly.ID 1 _Assembly.Name AvBD3 _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 . . . . . . 30876 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 6 6 SG . 1 . 1 CYS 34 34 SG . . . . . . . . . . . . 30876 1 2 disulfide single . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 28 28 SG . . . . . . . . . . . . 30876 1 3 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 35 35 SG . . . . . . . . . . . . 30876 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30876 _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 ; GNSWLCVRRGGNCRFGRCQF AERQIGRCSAFQPCCGR ; _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 37 _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 4187.849 _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 . GLY . 30876 1 2 . ASN . 30876 1 3 . SER . 30876 1 4 . TRP . 30876 1 5 . LEU . 30876 1 6 . CYS . 30876 1 7 . VAL . 30876 1 8 . ARG . 30876 1 9 . ARG . 30876 1 10 . GLY . 30876 1 11 . GLY . 30876 1 12 . ASN . 30876 1 13 . CYS . 30876 1 14 . ARG . 30876 1 15 . PHE . 30876 1 16 . GLY . 30876 1 17 . ARG . 30876 1 18 . CYS . 30876 1 19 . GLN . 30876 1 20 . PHE . 30876 1 21 . ALA . 30876 1 22 . GLU . 30876 1 23 . ARG . 30876 1 24 . GLN . 30876 1 25 . ILE . 30876 1 26 . GLY . 30876 1 27 . ARG . 30876 1 28 . CYS . 30876 1 29 . SER . 30876 1 30 . ALA . 30876 1 31 . PHE . 30876 1 32 . GLN . 30876 1 33 . PRO . 30876 1 34 . CYS . 30876 1 35 . CYS . 30876 1 36 . GLY . 30876 1 37 . ARG . 30876 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 30876 1 . ASN 2 2 30876 1 . SER 3 3 30876 1 . TRP 4 4 30876 1 . LEU 5 5 30876 1 . CYS 6 6 30876 1 . VAL 7 7 30876 1 . ARG 8 8 30876 1 . ARG 9 9 30876 1 . GLY 10 10 30876 1 . GLY 11 11 30876 1 . ASN 12 12 30876 1 . CYS 13 13 30876 1 . ARG 14 14 30876 1 . PHE 15 15 30876 1 . GLY 16 16 30876 1 . ARG 17 17 30876 1 . CYS 18 18 30876 1 . GLN 19 19 30876 1 . PHE 20 20 30876 1 . ALA 21 21 30876 1 . GLU 22 22 30876 1 . ARG 23 23 30876 1 . GLN 24 24 30876 1 . ILE 25 25 30876 1 . GLY 26 26 30876 1 . ARG 27 27 30876 1 . CYS 28 28 30876 1 . SER 29 29 30876 1 . ALA 30 30 30876 1 . PHE 31 31 30876 1 . GLN 32 32 30876 1 . PRO 33 33 30876 1 . CYS 34 34 30876 1 . CYS 35 35 30876 1 . GLY 36 36 30876 1 . ARG 37 37 30876 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 30876 _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 . 8839 organism . 'Anas platyrhynchos' Mallard . . Eukaryota Metazoa Anas platyrhynchos . . . . . . . . . . . . . 30876 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 30876 _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' . . . . . . . . . . . . . . . . 30876 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30876 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mg/mL AvBD3, 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 AvBD3 'natural abundance' . . 1 $entity_1 . . 2 . . mg/mL . . . . 30876 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30876 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mg/mL AvBD3, 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 AvBD3 'natural abundance' . . 1 $entity_1 . . 2 . . mg/mL . . . . 30876 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 30876 _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 'ionic strength' 0 . mM 30876 1 pH 4 0.5 pH 30876 1 pressure 1 . atm 30876 1 temperature 298 . K 30876 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30876 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 3.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30876 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 30876 1 processing . 30876 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30876 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 30876 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30876 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30876 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version 3.9 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30876 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30876 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30876 _Software.ID 4 _Software.Type . _Software.Name CNS _Software.Version 1.2 _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' . . 30876 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30876 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 30876 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'equipped with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30876 _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 . 600 . . . 30876 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 30876 _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 . . . . . . . . . . . . . . . . . 30876 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30876 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30876 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30876 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30876 1 6 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30876 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 30876 _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 protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 30876 1 H 1 DSS protons . . . . ppm 0.00 internal direct 1 . . . . . 30876 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 30876 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 30876 _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' . . . 30876 1 2 '2D 1H-1H NOESY' . . . 30876 1 3 '2D 1H-15N HSQC' . . . 30876 1 4 '2D 1H-1H TOCSY' . . . 30876 1 5 '2D 1H-1H NOESY' . . . 30876 1 6 '2D 1H-13C HSQC aliphatic' . . . 30876 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 GLY HA2 H 1 3.782 0.000 . . . . . A A 1 GLY HA2 . 30876 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.843 0.000 . . . . . A A 1 GLY HA3 . 30876 1 3 . 1 . 1 1 1 GLY CA C 13 43.065 0.000 . . . . . A A 1 GLY CA . 30876 1 4 . 1 . 1 2 2 ASN H H 1 8.406 0.000 . . . . . A A 2 ASN H . 30876 1 5 . 1 . 1 2 2 ASN HA H 1 4.876 0.000 . . . . . A A 2 ASN HA . 30876 1 6 . 1 . 1 2 2 ASN HB2 H 1 2.786 0.000 . . . . . A A 2 ASN HB2 . 30876 1 7 . 1 . 1 2 2 ASN HB3 H 1 2.887 0.000 . . . . . A A 2 ASN HB3 . 30876 1 8 . 1 . 1 2 2 ASN HD21 H 1 7.447 0.000 . . . . . A A 2 ASN HD21 . 30876 1 9 . 1 . 1 2 2 ASN HD22 H 1 6.842 0.000 . . . . . A A 2 ASN HD22 . 30876 1 10 . 1 . 1 2 2 ASN CA C 13 53.039 0.000 . . . . . A A 2 ASN CA . 30876 1 11 . 1 . 1 2 2 ASN CB C 13 38.848 0.000 . . . . . A A 2 ASN CB . 30876 1 12 . 1 . 1 2 2 ASN N N 15 117.251 0.000 . . . . . A A 2 ASN N . 30876 1 13 . 1 . 1 3 3 SER H H 1 8.636 0.000 . . . . . A A 3 SER H . 30876 1 14 . 1 . 1 3 3 SER HA H 1 4.185 0.000 . . . . . A A 3 SER HA . 30876 1 15 . 1 . 1 3 3 SER HB2 H 1 3.856 0.000 . . . . . A A 3 SER HB2 . 30876 1 16 . 1 . 1 3 3 SER HB3 H 1 3.899 0.000 . . . . . A A 3 SER HB3 . 30876 1 17 . 1 . 1 3 3 SER CA C 13 60.568 0.000 . . . . . A A 3 SER CA . 30876 1 18 . 1 . 1 3 3 SER CB C 13 62.690 0.000 . . . . . A A 3 SER CB . 30876 1 19 . 1 . 1 3 3 SER N N 15 117.543 0.000 . . . . . A A 3 SER N . 30876 1 20 . 1 . 1 4 4 TRP H H 1 8.052 0.002 . . . . . A A 4 TRP H . 30876 1 21 . 1 . 1 4 4 TRP HA H 1 4.292 0.000 . . . . . A A 4 TRP HA . 30876 1 22 . 1 . 1 4 4 TRP HB2 H 1 3.263 0.000 . . . . . A A 4 TRP HB2 . 30876 1 23 . 1 . 1 4 4 TRP HB3 H 1 3.263 0.000 . . . . . A A 4 TRP HB3 . 30876 1 24 . 1 . 1 4 4 TRP HD1 H 1 7.228 0.000 . . . . . A A 4 TRP HD1 . 30876 1 25 . 1 . 1 4 4 TRP HE1 H 1 10.135 0.000 . . . . . A A 4 TRP HE1 . 30876 1 26 . 1 . 1 4 4 TRP HE3 H 1 7.435 0.000 . . . . . A A 4 TRP HE3 . 30876 1 27 . 1 . 1 4 4 TRP HZ2 H 1 7.382 0.000 . . . . . A A 4 TRP HZ2 . 30876 1 28 . 1 . 1 4 4 TRP HZ3 H 1 7.024 0.000 . . . . . A A 4 TRP HZ3 . 30876 1 29 . 1 . 1 4 4 TRP HH2 H 1 7.105 0.000 . . . . . A A 4 TRP HH2 . 30876 1 30 . 1 . 1 4 4 TRP CA C 13 59.911 0.000 . . . . . A A 4 TRP CA . 30876 1 31 . 1 . 1 4 4 TRP CB C 13 28.395 0.000 . . . . . A A 4 TRP CB . 30876 1 32 . 1 . 1 4 4 TRP N N 15 123.916 0.000 . . . . . A A 4 TRP N . 30876 1 33 . 1 . 1 5 5 LEU H H 1 7.721 0.000 . . . . . A A 5 LEU H . 30876 1 34 . 1 . 1 5 5 LEU HA H 1 3.644 0.000 . . . . . A A 5 LEU HA . 30876 1 35 . 1 . 1 5 5 LEU HB2 H 1 1.384 0.000 . . . . . A A 5 LEU HB2 . 30876 1 36 . 1 . 1 5 5 LEU HB3 H 1 1.384 0.000 . . . . . A A 5 LEU HB3 . 30876 1 37 . 1 . 1 5 5 LEU HG H 1 1.359 0.000 . . . . . A A 5 LEU HG . 30876 1 38 . 1 . 1 5 5 LEU HD11 H 1 0.785 0.003 . . . . . A A 5 LEU HD11 . 30876 1 39 . 1 . 1 5 5 LEU HD12 H 1 0.785 0.003 . . . . . A A 5 LEU HD12 . 30876 1 40 . 1 . 1 5 5 LEU HD13 H 1 0.785 0.003 . . . . . A A 5 LEU HD13 . 30876 1 41 . 1 . 1 5 5 LEU HD21 H 1 0.733 0.003 . . . . . A A 5 LEU HD21 . 30876 1 42 . 1 . 1 5 5 LEU HD22 H 1 0.733 0.003 . . . . . A A 5 LEU HD22 . 30876 1 43 . 1 . 1 5 5 LEU HD23 H 1 0.733 0.003 . . . . . A A 5 LEU HD23 . 30876 1 44 . 1 . 1 5 5 LEU CA C 13 56.998 0.000 . . . . . A A 5 LEU CA . 30876 1 45 . 1 . 1 5 5 LEU CB C 13 41.416 0.000 . . . . . A A 5 LEU CB . 30876 1 46 . 1 . 1 5 5 LEU CG C 13 26.562 0.000 . . . . . A A 5 LEU CG . 30876 1 47 . 1 . 1 5 5 LEU CD1 C 13 23.862 0.000 . . . . . A A 5 LEU CD1 . 30876 1 48 . 1 . 1 5 5 LEU CD2 C 13 23.743 0.000 . . . . . A A 5 LEU CD2 . 30876 1 49 . 1 . 1 5 5 LEU N N 15 120.118 0.000 . . . . . A A 5 LEU N . 30876 1 50 . 1 . 1 6 6 CYS H H 1 7.457 0.000 . . . . . A A 6 CYS H . 30876 1 51 . 1 . 1 6 6 CYS HA H 1 4.030 0.000 . . . . . A A 6 CYS HA . 30876 1 52 . 1 . 1 6 6 CYS HB2 H 1 2.842 0.000 . . . . . A A 6 CYS HB2 . 30876 1 53 . 1 . 1 6 6 CYS HB3 H 1 2.997 0.000 . . . . . A A 6 CYS HB3 . 30876 1 54 . 1 . 1 6 6 CYS CA C 13 57.705 0.000 . . . . . A A 6 CYS CA . 30876 1 55 . 1 . 1 6 6 CYS CB C 13 38.809 0.000 . . . . . A A 6 CYS CB . 30876 1 56 . 1 . 1 6 6 CYS N N 15 116.132 0.000 . . . . . A A 6 CYS N . 30876 1 57 . 1 . 1 7 7 VAL H H 1 7.627 0.000 . . . . . A A 7 VAL H . 30876 1 58 . 1 . 1 7 7 VAL HA H 1 3.932 0.000 . . . . . A A 7 VAL HA . 30876 1 59 . 1 . 1 7 7 VAL HB H 1 1.945 0.000 . . . . . A A 7 VAL HB . 30876 1 60 . 1 . 1 7 7 VAL HG11 H 1 0.954 0.000 . . . . . A A 7 VAL HG11 . 30876 1 61 . 1 . 1 7 7 VAL HG12 H 1 0.954 0.000 . . . . . A A 7 VAL HG12 . 30876 1 62 . 1 . 1 7 7 VAL HG13 H 1 0.954 0.000 . . . . . A A 7 VAL HG13 . 30876 1 63 . 1 . 1 7 7 VAL HG21 H 1 0.855 0.000 . . . . . A A 7 VAL HG21 . 30876 1 64 . 1 . 1 7 7 VAL HG22 H 1 0.855 0.000 . . . . . A A 7 VAL HG22 . 30876 1 65 . 1 . 1 7 7 VAL HG23 H 1 0.855 0.000 . . . . . A A 7 VAL HG23 . 30876 1 66 . 1 . 1 7 7 VAL CA C 13 64.926 0.000 . . . . . A A 7 VAL CA . 30876 1 67 . 1 . 1 7 7 VAL CB C 13 32.217 0.687 . . . . . A A 7 VAL CB . 30876 1 68 . 1 . 1 7 7 VAL CG1 C 13 21.819 0.000 . . . . . A A 7 VAL CG1 . 30876 1 69 . 1 . 1 7 7 VAL CG2 C 13 20.716 0.000 . . . . . A A 7 VAL CG2 . 30876 1 70 . 1 . 1 7 7 VAL N N 15 118.357 0.000 . . . . . A A 7 VAL N . 30876 1 71 . 1 . 1 8 8 ARG H H 1 7.991 0.000 . . . . . A A 8 ARG H . 30876 1 72 . 1 . 1 8 8 ARG HA H 1 3.882 0.000 . . . . . A A 8 ARG HA . 30876 1 73 . 1 . 1 8 8 ARG HB2 H 1 1.499 0.000 . . . . . A A 8 ARG HB2 . 30876 1 74 . 1 . 1 8 8 ARG HB3 H 1 1.571 0.003 . . . . . A A 8 ARG HB3 . 30876 1 75 . 1 . 1 8 8 ARG HG2 H 1 1.256 0.003 . . . . . A A 8 ARG HG2 . 30876 1 76 . 1 . 1 8 8 ARG HG3 H 1 1.302 0.003 . . . . . A A 8 ARG HG3 . 30876 1 77 . 1 . 1 8 8 ARG HD2 H 1 2.757 0.002 . . . . . A A 8 ARG HD2 . 30876 1 78 . 1 . 1 8 8 ARG HD3 H 1 2.757 0.002 . . . . . A A 8 ARG HD3 . 30876 1 79 . 1 . 1 8 8 ARG HE H 1 7.001 0.000 . . . . . A A 8 ARG HE . 30876 1 80 . 1 . 1 8 8 ARG CA C 13 58.000 0.000 . . . . . A A 8 ARG CA . 30876 1 81 . 1 . 1 8 8 ARG CB C 13 29.095 0.000 . . . . . A A 8 ARG CB . 30876 1 82 . 1 . 1 8 8 ARG CG C 13 26.381 0.000 . . . . . A A 8 ARG CG . 30876 1 83 . 1 . 1 8 8 ARG CD C 13 42.599 0.000 . . . . . A A 8 ARG CD . 30876 1 84 . 1 . 1 8 8 ARG N N 15 121.875 0.000 . . . . . A A 8 ARG N . 30876 1 85 . 1 . 1 9 9 ARG H H 1 7.349 0.000 . . . . . A A 9 ARG H . 30876 1 86 . 1 . 1 9 9 ARG HA H 1 4.245 0.000 . . . . . A A 9 ARG HA . 30876 1 87 . 1 . 1 9 9 ARG HB2 H 1 1.672 0.000 . . . . . A A 9 ARG HB2 . 30876 1 88 . 1 . 1 9 9 ARG HB3 H 1 1.899 0.000 . . . . . A A 9 ARG HB3 . 30876 1 89 . 1 . 1 9 9 ARG HG2 H 1 1.565 0.000 . . . . . A A 9 ARG HG2 . 30876 1 90 . 1 . 1 9 9 ARG HG3 H 1 1.668 0.000 . . . . . A A 9 ARG HG3 . 30876 1 91 . 1 . 1 9 9 ARG HD2 H 1 2.920 0.000 . . . . . A A 9 ARG HD2 . 30876 1 92 . 1 . 1 9 9 ARG HD3 H 1 2.983 0.000 . . . . . A A 9 ARG HD3 . 30876 1 93 . 1 . 1 9 9 ARG HE H 1 7.002 0.000 . . . . . A A 9 ARG HE . 30876 1 94 . 1 . 1 9 9 ARG CA C 13 57.424 0.000 . . . . . A A 9 ARG CA . 30876 1 95 . 1 . 1 9 9 ARG CB C 13 30.022 0.000 . . . . . A A 9 ARG CB . 30876 1 96 . 1 . 1 9 9 ARG CG C 13 26.814 0.000 . . . . . A A 9 ARG CG . 30876 1 97 . 1 . 1 9 9 ARG CD C 13 43.353 0.026 . . . . . A A 9 ARG CD . 30876 1 98 . 1 . 1 9 9 ARG N N 15 116.607 0.000 . . . . . A A 9 ARG N . 30876 1 99 . 1 . 1 10 10 GLY H H 1 7.851 0.000 . . . . . A A 10 GLY H . 30876 1 100 . 1 . 1 10 10 GLY HA2 H 1 4.082 0.000 . . . . . A A 10 GLY HA2 . 30876 1 101 . 1 . 1 10 10 GLY HA3 H 1 3.709 0.003 . . . . . A A 10 GLY HA3 . 30876 1 102 . 1 . 1 10 10 GLY CA C 13 45.068 0.000 . . . . . A A 10 GLY CA . 30876 1 103 . 1 . 1 10 10 GLY N N 15 107.182 0.000 . . . . . A A 10 GLY N . 30876 1 104 . 1 . 1 11 11 GLY H H 1 7.994 0.000 . . . . . A A 11 GLY H . 30876 1 105 . 1 . 1 11 11 GLY HA2 H 1 4.536 0.000 . . . . . A A 11 GLY HA2 . 30876 1 106 . 1 . 1 11 11 GLY HA3 H 1 3.077 0.003 . . . . . A A 11 GLY HA3 . 30876 1 107 . 1 . 1 11 11 GLY CA C 13 43.362 0.000 . . . . . A A 11 GLY CA . 30876 1 108 . 1 . 1 11 11 GLY N N 15 107.816 0.000 . . . . . A A 11 GLY N . 30876 1 109 . 1 . 1 12 12 ASN H H 1 8.340 0.000 . . . . . A A 12 ASN H . 30876 1 110 . 1 . 1 12 12 ASN HA H 1 4.727 0.000 . . . . . A A 12 ASN HA . 30876 1 111 . 1 . 1 12 12 ASN HB2 H 1 2.239 0.000 . . . . . A A 12 ASN HB2 . 30876 1 112 . 1 . 1 12 12 ASN HB3 H 1 2.239 0.000 . . . . . A A 12 ASN HB3 . 30876 1 113 . 1 . 1 12 12 ASN HD21 H 1 7.318 0.000 . . . . . A A 12 ASN HD21 . 30876 1 114 . 1 . 1 12 12 ASN HD22 H 1 6.731 0.000 . . . . . A A 12 ASN HD22 . 30876 1 115 . 1 . 1 12 12 ASN CA C 13 52.155 0.000 . . . . . A A 12 ASN CA . 30876 1 116 . 1 . 1 12 12 ASN CB C 13 42.582 0.000 . . . . . A A 12 ASN CB . 30876 1 117 . 1 . 1 12 12 ASN N N 15 112.942 0.000 . . . . . A A 12 ASN N . 30876 1 118 . 1 . 1 13 13 CYS H H 1 8.970 0.000 . . . . . A A 13 CYS H . 30876 1 119 . 1 . 1 13 13 CYS HA H 1 5.085 0.000 . . . . . A A 13 CYS HA . 30876 1 120 . 1 . 1 13 13 CYS HB2 H 1 2.629 0.000 . . . . . A A 13 CYS HB2 . 30876 1 121 . 1 . 1 13 13 CYS HB3 H 1 2.698 0.000 . . . . . A A 13 CYS HB3 . 30876 1 122 . 1 . 1 13 13 CYS CA C 13 53.852 0.000 . . . . . A A 13 CYS CA . 30876 1 123 . 1 . 1 13 13 CYS CB C 13 39.333 0.000 . . . . . A A 13 CYS CB . 30876 1 124 . 1 . 1 13 13 CYS N N 15 123.897 0.000 . . . . . A A 13 CYS N . 30876 1 125 . 1 . 1 14 14 ARG H H 1 8.185 0.000 . . . . . A A 14 ARG H . 30876 1 126 . 1 . 1 14 14 ARG HA H 1 4.554 0.000 . . . . . A A 14 ARG HA . 30876 1 127 . 1 . 1 14 14 ARG HB2 H 1 1.434 0.000 . . . . . A A 14 ARG HB2 . 30876 1 128 . 1 . 1 14 14 ARG HB3 H 1 1.738 0.000 . . . . . A A 14 ARG HB3 . 30876 1 129 . 1 . 1 14 14 ARG HG2 H 1 1.423 0.000 . . . . . A A 14 ARG HG2 . 30876 1 130 . 1 . 1 14 14 ARG HG3 H 1 1.554 0.000 . . . . . A A 14 ARG HG3 . 30876 1 131 . 1 . 1 14 14 ARG HD2 H 1 3.038 0.000 . . . . . A A 14 ARG HD2 . 30876 1 132 . 1 . 1 14 14 ARG HD3 H 1 3.196 0.000 . . . . . A A 14 ARG HD3 . 30876 1 133 . 1 . 1 14 14 ARG HE H 1 8.959 0.000 . . . . . A A 14 ARG HE . 30876 1 134 . 1 . 1 14 14 ARG CA C 13 53.886 0.000 . . . . . A A 14 ARG CA . 30876 1 135 . 1 . 1 14 14 ARG CB C 13 32.970 0.000 . . . . . A A 14 ARG CB . 30876 1 136 . 1 . 1 14 14 ARG CG C 13 27.930 0.014 . . . . . A A 14 ARG CG . 30876 1 137 . 1 . 1 14 14 ARG CD C 13 42.853 0.000 . . . . . A A 14 ARG CD . 30876 1 138 . 1 . 1 14 14 ARG N N 15 123.660 0.000 . . . . . A A 14 ARG N . 30876 1 139 . 1 . 1 15 15 PHE H H 1 8.613 0.000 . . . . . A A 15 PHE H . 30876 1 140 . 1 . 1 15 15 PHE HA H 1 4.473 0.000 . . . . . A A 15 PHE HA . 30876 1 141 . 1 . 1 15 15 PHE HB2 H 1 2.948 0.000 . . . . . A A 15 PHE HB2 . 30876 1 142 . 1 . 1 15 15 PHE HB3 H 1 3.060 0.000 . . . . . A A 15 PHE HB3 . 30876 1 143 . 1 . 1 15 15 PHE HD1 H 1 7.227 0.000 . . . . . A A 15 PHE HD1 . 30876 1 144 . 1 . 1 15 15 PHE HD2 H 1 7.227 0.000 . . . . . A A 15 PHE HD2 . 30876 1 145 . 1 . 1 15 15 PHE HE1 H 1 7.258 0.000 . . . . . A A 15 PHE HE1 . 30876 1 146 . 1 . 1 15 15 PHE HE2 H 1 7.258 0.000 . . . . . A A 15 PHE HE2 . 30876 1 147 . 1 . 1 15 15 PHE CA C 13 58.871 0.000 . . . . . A A 15 PHE CA . 30876 1 148 . 1 . 1 15 15 PHE CB C 13 38.680 0.000 . . . . . A A 15 PHE CB . 30876 1 149 . 1 . 1 15 15 PHE N N 15 118.106 0.000 . . . . . A A 15 PHE N . 30876 1 150 . 1 . 1 16 16 GLY H H 1 8.465 0.000 . . . . . A A 16 GLY H . 30876 1 151 . 1 . 1 16 16 GLY HA2 H 1 4.185 0.000 . . . . . A A 16 GLY HA2 . 30876 1 152 . 1 . 1 16 16 GLY HA3 H 1 3.306 0.000 . . . . . A A 16 GLY HA3 . 30876 1 153 . 1 . 1 16 16 GLY CA C 13 47.242 0.000 . . . . . A A 16 GLY CA . 30876 1 154 . 1 . 1 16 16 GLY N N 15 115.018 0.000 . . . . . A A 16 GLY N . 30876 1 155 . 1 . 1 17 17 ARG H H 1 8.172 0.000 . . . . . A A 17 ARG H . 30876 1 156 . 1 . 1 17 17 ARG HA H 1 4.486 0.000 . . . . . A A 17 ARG HA . 30876 1 157 . 1 . 1 17 17 ARG HB2 H 1 1.667 0.000 . . . . . A A 17 ARG HB2 . 30876 1 158 . 1 . 1 17 17 ARG HB3 H 1 1.867 0.000 . . . . . A A 17 ARG HB3 . 30876 1 159 . 1 . 1 17 17 ARG HG2 H 1 1.445 0.003 . . . . . A A 17 ARG HG2 . 30876 1 160 . 1 . 1 17 17 ARG HG3 H 1 1.574 0.003 . . . . . A A 17 ARG HG3 . 30876 1 161 . 1 . 1 17 17 ARG HD2 H 1 3.105 0.000 . . . . . A A 17 ARG HD2 . 30876 1 162 . 1 . 1 17 17 ARG HD3 H 1 3.105 0.000 . . . . . A A 17 ARG HD3 . 30876 1 163 . 1 . 1 17 17 ARG HE H 1 7.071 0.000 . . . . . A A 17 ARG HE . 30876 1 164 . 1 . 1 17 17 ARG CA C 13 54.524 0.000 . . . . . A A 17 ARG CA . 30876 1 165 . 1 . 1 17 17 ARG CB C 13 32.820 0.000 . . . . . A A 17 ARG CB . 30876 1 166 . 1 . 1 17 17 ARG CG C 13 25.401 0.000 . . . . . A A 17 ARG CG . 30876 1 167 . 1 . 1 17 17 ARG CD C 13 43.108 0.000 . . . . . A A 17 ARG CD . 30876 1 168 . 1 . 1 17 17 ARG N N 15 120.837 0.000 . . . . . A A 17 ARG N . 30876 1 169 . 1 . 1 18 18 CYS H H 1 8.566 0.000 . . . . . A A 18 CYS H . 30876 1 170 . 1 . 1 18 18 CYS HA H 1 4.781 0.000 . . . . . A A 18 CYS HA . 30876 1 171 . 1 . 1 18 18 CYS HB2 H 1 2.582 0.004 . . . . . A A 18 CYS HB2 . 30876 1 172 . 1 . 1 18 18 CYS HB3 H 1 3.336 0.000 . . . . . A A 18 CYS HB3 . 30876 1 173 . 1 . 1 18 18 CYS CA C 13 52.297 0.000 . . . . . A A 18 CYS CA . 30876 1 174 . 1 . 1 18 18 CYS CB C 13 36.581 0.000 . . . . . A A 18 CYS CB . 30876 1 175 . 1 . 1 18 18 CYS N N 15 116.886 0.000 . . . . . A A 18 CYS N . 30876 1 176 . 1 . 1 19 19 GLN H H 1 8.522 0.001 . . . . . A A 19 GLN H . 30876 1 177 . 1 . 1 19 19 GLN HA H 1 4.245 0.000 . . . . . A A 19 GLN HA . 30876 1 178 . 1 . 1 19 19 GLN HB2 H 1 1.584 0.003 . . . . . A A 19 GLN HB2 . 30876 1 179 . 1 . 1 19 19 GLN HB3 H 1 2.064 0.000 . . . . . A A 19 GLN HB3 . 30876 1 180 . 1 . 1 19 19 GLN HG2 H 1 2.239 0.000 . . . . . A A 19 GLN HG2 . 30876 1 181 . 1 . 1 19 19 GLN HG3 H 1 2.239 0.000 . . . . . A A 19 GLN HG3 . 30876 1 182 . 1 . 1 19 19 GLN HE21 H 1 7.600 0.000 . . . . . A A 19 GLN HE21 . 30876 1 183 . 1 . 1 19 19 GLN HE22 H 1 6.799 0.000 . . . . . A A 19 GLN HE22 . 30876 1 184 . 1 . 1 19 19 GLN CA C 13 55.459 0.000 . . . . . A A 19 GLN CA . 30876 1 185 . 1 . 1 19 19 GLN CB C 13 29.124 0.000 . . . . . A A 19 GLN CB . 30876 1 186 . 1 . 1 19 19 GLN CG C 13 33.775 0.000 . . . . . A A 19 GLN CG . 30876 1 187 . 1 . 1 19 19 GLN N N 15 118.984 0.000 . . . . . A A 19 GLN N . 30876 1 188 . 1 . 1 20 20 PHE H H 1 8.371 0.000 . . . . . A A 20 PHE H . 30876 1 189 . 1 . 1 20 20 PHE HA H 1 4.111 0.000 . . . . . A A 20 PHE HA . 30876 1 190 . 1 . 1 20 20 PHE HB2 H 1 2.905 0.000 . . . . . A A 20 PHE HB2 . 30876 1 191 . 1 . 1 20 20 PHE HB3 H 1 3.137 0.000 . . . . . A A 20 PHE HB3 . 30876 1 192 . 1 . 1 20 20 PHE HD1 H 1 7.187 0.000 . . . . . A A 20 PHE HD1 . 30876 1 193 . 1 . 1 20 20 PHE HD2 H 1 7.187 0.000 . . . . . A A 20 PHE HD2 . 30876 1 194 . 1 . 1 20 20 PHE HE1 H 1 7.291 0.000 . . . . . A A 20 PHE HE1 . 30876 1 195 . 1 . 1 20 20 PHE HE2 H 1 7.291 0.000 . . . . . A A 20 PHE HE2 . 30876 1 196 . 1 . 1 20 20 PHE CA C 13 60.179 0.000 . . . . . A A 20 PHE CA . 30876 1 197 . 1 . 1 20 20 PHE CB C 13 38.527 0.000 . . . . . A A 20 PHE CB . 30876 1 198 . 1 . 1 20 20 PHE N N 15 120.304 0.000 . . . . . A A 20 PHE N . 30876 1 199 . 1 . 1 21 21 ALA H H 1 8.092 0.000 . . . . . A A 21 ALA H . 30876 1 200 . 1 . 1 21 21 ALA HA H 1 3.861 0.000 . . . . . A A 21 ALA HA . 30876 1 201 . 1 . 1 21 21 ALA HB1 H 1 1.208 0.003 . . . . . A A 21 ALA HB1 . 30876 1 202 . 1 . 1 21 21 ALA HB2 H 1 1.208 0.003 . . . . . A A 21 ALA HB2 . 30876 1 203 . 1 . 1 21 21 ALA HB3 H 1 1.208 0.003 . . . . . A A 21 ALA HB3 . 30876 1 204 . 1 . 1 21 21 ALA CA C 13 52.619 0.000 . . . . . A A 21 ALA CA . 30876 1 205 . 1 . 1 21 21 ALA CB C 13 17.238 0.000 . . . . . A A 21 ALA CB . 30876 1 206 . 1 . 1 21 21 ALA N N 15 121.408 0.000 . . . . . A A 21 ALA N . 30876 1 207 . 1 . 1 22 22 GLU H H 1 7.624 0.000 . . . . . A A 22 GLU H . 30876 1 208 . 1 . 1 22 22 GLU HA H 1 4.443 0.004 . . . . . A A 22 GLU HA . 30876 1 209 . 1 . 1 22 22 GLU HB2 H 1 1.733 0.000 . . . . . A A 22 GLU HB2 . 30876 1 210 . 1 . 1 22 22 GLU HB3 H 1 2.213 0.000 . . . . . A A 22 GLU HB3 . 30876 1 211 . 1 . 1 22 22 GLU HG2 H 1 1.902 0.000 . . . . . A A 22 GLU HG2 . 30876 1 212 . 1 . 1 22 22 GLU HG3 H 1 2.121 0.000 . . . . . A A 22 GLU HG3 . 30876 1 213 . 1 . 1 22 22 GLU CA C 13 54.877 0.000 . . . . . A A 22 GLU CA . 30876 1 214 . 1 . 1 22 22 GLU CB C 13 32.809 0.000 . . . . . A A 22 GLU CB . 30876 1 215 . 1 . 1 22 22 GLU CG C 13 36.750 0.007 . . . . . A A 22 GLU CG . 30876 1 216 . 1 . 1 22 22 GLU N N 15 116.736 0.000 . . . . . A A 22 GLU N . 30876 1 217 . 1 . 1 23 23 ARG H H 1 8.882 0.000 . . . . . A A 23 ARG H . 30876 1 218 . 1 . 1 23 23 ARG HA H 1 4.526 0.000 . . . . . A A 23 ARG HA . 30876 1 219 . 1 . 1 23 23 ARG HB2 H 1 1.531 0.000 . . . . . A A 23 ARG HB2 . 30876 1 220 . 1 . 1 23 23 ARG HB3 H 1 1.531 0.000 . . . . . A A 23 ARG HB3 . 30876 1 221 . 1 . 1 23 23 ARG HG2 H 1 1.342 0.000 . . . . . A A 23 ARG HG2 . 30876 1 222 . 1 . 1 23 23 ARG HG3 H 1 1.393 0.000 . . . . . A A 23 ARG HG3 . 30876 1 223 . 1 . 1 23 23 ARG HD2 H 1 3.020 0.003 . . . . . A A 23 ARG HD2 . 30876 1 224 . 1 . 1 23 23 ARG HD3 H 1 3.020 0.003 . . . . . A A 23 ARG HD3 . 30876 1 225 . 1 . 1 23 23 ARG HE H 1 7.169 0.000 . . . . . A A 23 ARG HE . 30876 1 226 . 1 . 1 23 23 ARG CA C 13 53.419 0.000 . . . . . A A 23 ARG CA . 30876 1 227 . 1 . 1 23 23 ARG CB C 13 32.530 0.000 . . . . . A A 23 ARG CB . 30876 1 228 . 1 . 1 23 23 ARG CG C 13 26.571 0.000 . . . . . A A 23 ARG CG . 30876 1 229 . 1 . 1 23 23 ARG CD C 13 43.125 0.000 . . . . . A A 23 ARG CD . 30876 1 230 . 1 . 1 23 23 ARG N N 15 121.493 0.000 . . . . . A A 23 ARG N . 30876 1 231 . 1 . 1 24 24 GLN H H 1 8.837 0.000 . . . . . A A 24 GLN H . 30876 1 232 . 1 . 1 24 24 GLN HA H 1 4.645 0.000 . . . . . A A 24 GLN HA . 30876 1 233 . 1 . 1 24 24 GLN HB2 H 1 1.949 0.003 . . . . . A A 24 GLN HB2 . 30876 1 234 . 1 . 1 24 24 GLN HB3 H 1 1.949 0.003 . . . . . A A 24 GLN HB3 . 30876 1 235 . 1 . 1 24 24 GLN HG2 H 1 2.299 0.004 . . . . . A A 24 GLN HG2 . 30876 1 236 . 1 . 1 24 24 GLN HG3 H 1 2.447 0.002 . . . . . A A 24 GLN HG3 . 30876 1 237 . 1 . 1 24 24 GLN HE21 H 1 7.115 0.000 . . . . . A A 24 GLN HE21 . 30876 1 238 . 1 . 1 24 24 GLN HE22 H 1 6.753 0.002 . . . . . A A 24 GLN HE22 . 30876 1 239 . 1 . 1 24 24 GLN CB C 13 27.752 0.000 . . . . . A A 24 GLN CB . 30876 1 240 . 1 . 1 24 24 GLN CG C 13 34.597 0.000 . . . . . A A 24 GLN CG . 30876 1 241 . 1 . 1 24 24 GLN N N 15 123.455 0.000 . . . . . A A 24 GLN N . 30876 1 242 . 1 . 1 25 25 ILE H H 1 8.730 0.000 . . . . . A A 25 ILE H . 30876 1 243 . 1 . 1 25 25 ILE HA H 1 4.445 0.000 . . . . . A A 25 ILE HA . 30876 1 244 . 1 . 1 25 25 ILE HB H 1 1.899 0.002 . . . . . A A 25 ILE HB . 30876 1 245 . 1 . 1 25 25 ILE HG12 H 1 0.728 0.000 . . . . . A A 25 ILE HG12 . 30876 1 246 . 1 . 1 25 25 ILE HG13 H 1 1.519 0.000 . . . . . A A 25 ILE HG13 . 30876 1 247 . 1 . 1 25 25 ILE HG21 H 1 0.679 0.000 . . . . . A A 25 ILE HG21 . 30876 1 248 . 1 . 1 25 25 ILE HG22 H 1 0.679 0.000 . . . . . A A 25 ILE HG22 . 30876 1 249 . 1 . 1 25 25 ILE HG23 H 1 0.679 0.000 . . . . . A A 25 ILE HG23 . 30876 1 250 . 1 . 1 25 25 ILE HD11 H 1 0.527 0.000 . . . . . A A 25 ILE HD11 . 30876 1 251 . 1 . 1 25 25 ILE HD12 H 1 0.527 0.000 . . . . . A A 25 ILE HD12 . 30876 1 252 . 1 . 1 25 25 ILE HD13 H 1 0.527 0.000 . . . . . A A 25 ILE HD13 . 30876 1 253 . 1 . 1 25 25 ILE CA C 13 60.709 0.000 . . . . . A A 25 ILE CA . 30876 1 254 . 1 . 1 25 25 ILE CB C 13 38.497 0.000 . . . . . A A 25 ILE CB . 30876 1 255 . 1 . 1 25 25 ILE CG1 C 13 26.557 0.000 . . . . . A A 25 ILE CG1 . 30876 1 256 . 1 . 1 25 25 ILE CG2 C 13 16.831 0.000 . . . . . A A 25 ILE CG2 . 30876 1 257 . 1 . 1 25 25 ILE CD1 C 13 13.472 0.000 . . . . . A A 25 ILE CD1 . 30876 1 258 . 1 . 1 25 25 ILE N N 15 122.595 0.000 . . . . . A A 25 ILE N . 30876 1 259 . 1 . 1 26 26 GLY H H 1 7.586 0.002 . . . . . A A 26 GLY H . 30876 1 260 . 1 . 1 26 26 GLY HA2 H 1 3.979 0.000 . . . . . A A 26 GLY HA2 . 30876 1 261 . 1 . 1 26 26 GLY HA3 H 1 3.884 0.003 . . . . . A A 26 GLY HA3 . 30876 1 262 . 1 . 1 26 26 GLY CA C 13 44.537 0.000 . . . . . A A 26 GLY CA . 30876 1 263 . 1 . 1 26 26 GLY N N 15 108.579 0.000 . . . . . A A 26 GLY N . 30876 1 264 . 1 . 1 27 27 ARG H H 1 8.948 0.000 . . . . . A A 27 ARG H . 30876 1 265 . 1 . 1 27 27 ARG HA H 1 4.546 0.000 . . . . . A A 27 ARG HA . 30876 1 266 . 1 . 1 27 27 ARG HB2 H 1 1.487 0.000 . . . . . A A 27 ARG HB2 . 30876 1 267 . 1 . 1 27 27 ARG HB3 H 1 1.588 0.000 . . . . . A A 27 ARG HB3 . 30876 1 268 . 1 . 1 27 27 ARG HG2 H 1 1.301 0.000 . . . . . A A 27 ARG HG2 . 30876 1 269 . 1 . 1 27 27 ARG HG3 H 1 1.481 0.000 . . . . . A A 27 ARG HG3 . 30876 1 270 . 1 . 1 27 27 ARG HD2 H 1 2.929 0.000 . . . . . A A 27 ARG HD2 . 30876 1 271 . 1 . 1 27 27 ARG HD3 H 1 2.929 0.000 . . . . . A A 27 ARG HD3 . 30876 1 272 . 1 . 1 27 27 ARG HE H 1 6.829 0.000 . . . . . A A 27 ARG HE . 30876 1 273 . 1 . 1 27 27 ARG CA C 13 55.319 0.000 . . . . . A A 27 ARG CA . 30876 1 274 . 1 . 1 27 27 ARG CB C 13 32.047 0.000 . . . . . A A 27 ARG CB . 30876 1 275 . 1 . 1 27 27 ARG CG C 13 26.545 0.000 . . . . . A A 27 ARG CG . 30876 1 276 . 1 . 1 27 27 ARG CD C 13 42.480 0.000 . . . . . A A 27 ARG CD . 30876 1 277 . 1 . 1 27 27 ARG N N 15 121.055 0.000 . . . . . A A 27 ARG N . 30876 1 278 . 1 . 1 28 28 CYS H H 1 8.882 0.000 . . . . . A A 28 CYS H . 30876 1 279 . 1 . 1 28 28 CYS HA H 1 4.227 0.000 . . . . . A A 28 CYS HA . 30876 1 280 . 1 . 1 28 28 CYS HB2 H 1 2.879 0.000 . . . . . A A 28 CYS HB2 . 30876 1 281 . 1 . 1 28 28 CYS HB3 H 1 3.508 0.000 . . . . . A A 28 CYS HB3 . 30876 1 282 . 1 . 1 28 28 CYS CA C 13 58.478 0.000 . . . . . A A 28 CYS CA . 30876 1 283 . 1 . 1 28 28 CYS CB C 13 42.679 0.000 . . . . . A A 28 CYS CB . 30876 1 284 . 1 . 1 28 28 CYS N N 15 118.463 0.000 . . . . . A A 28 CYS N . 30876 1 285 . 1 . 1 29 29 SER H H 1 8.073 0.000 . . . . . A A 29 SER H . 30876 1 286 . 1 . 1 29 29 SER HA H 1 4.395 0.000 . . . . . A A 29 SER HA . 30876 1 287 . 1 . 1 29 29 SER HB2 H 1 3.925 0.003 . . . . . A A 29 SER HB2 . 30876 1 288 . 1 . 1 29 29 SER HB3 H 1 4.010 0.003 . . . . . A A 29 SER HB3 . 30876 1 289 . 1 . 1 29 29 SER CA C 13 57.245 0.000 . . . . . A A 29 SER CA . 30876 1 290 . 1 . 1 29 29 SER CB C 13 64.089 0.000 . . . . . A A 29 SER CB . 30876 1 291 . 1 . 1 29 29 SER N N 15 111.147 0.000 . . . . . A A 29 SER N . 30876 1 292 . 1 . 1 30 30 ALA H H 1 8.825 0.000 . . . . . A A 30 ALA H . 30876 1 293 . 1 . 1 30 30 ALA HA H 1 3.867 0.000 . . . . . A A 30 ALA HA . 30876 1 294 . 1 . 1 30 30 ALA HB1 H 1 0.985 0.000 . . . . . A A 30 ALA HB1 . 30876 1 295 . 1 . 1 30 30 ALA HB2 H 1 0.985 0.000 . . . . . A A 30 ALA HB2 . 30876 1 296 . 1 . 1 30 30 ALA HB3 H 1 0.985 0.000 . . . . . A A 30 ALA HB3 . 30876 1 297 . 1 . 1 30 30 ALA CA C 13 54.817 0.000 . . . . . A A 30 ALA CA . 30876 1 298 . 1 . 1 30 30 ALA CB C 13 17.594 0.000 . . . . . A A 30 ALA CB . 30876 1 299 . 1 . 1 30 30 ALA N N 15 121.795 0.000 . . . . . A A 30 ALA N . 30876 1 300 . 1 . 1 31 31 PHE H H 1 7.815 0.000 . . . . . A A 31 PHE H . 30876 1 301 . 1 . 1 31 31 PHE HA H 1 4.720 0.000 . . . . . A A 31 PHE HA . 30876 1 302 . 1 . 1 31 31 PHE HB2 H 1 2.812 0.000 . . . . . A A 31 PHE HB2 . 30876 1 303 . 1 . 1 31 31 PHE HB3 H 1 3.335 0.000 . . . . . A A 31 PHE HB3 . 30876 1 304 . 1 . 1 31 31 PHE HD1 H 1 7.168 0.000 . . . . . A A 31 PHE HD1 . 30876 1 305 . 1 . 1 31 31 PHE HD2 H 1 7.168 0.000 . . . . . A A 31 PHE HD2 . 30876 1 306 . 1 . 1 31 31 PHE HE1 H 1 7.288 0.000 . . . . . A A 31 PHE HE1 . 30876 1 307 . 1 . 1 31 31 PHE HE2 H 1 7.288 0.000 . . . . . A A 31 PHE HE2 . 30876 1 308 . 1 . 1 31 31 PHE CA C 13 54.983 0.000 . . . . . A A 31 PHE CA . 30876 1 309 . 1 . 1 31 31 PHE CB C 13 39.604 0.000 . . . . . A A 31 PHE CB . 30876 1 310 . 1 . 1 31 31 PHE N N 15 112.434 0.000 . . . . . A A 31 PHE N . 30876 1 311 . 1 . 1 32 32 GLN H H 1 7.142 0.000 . . . . . A A 32 GLN H . 30876 1 312 . 1 . 1 32 32 GLN HA H 1 5.508 0.000 . . . . . A A 32 GLN HA . 30876 1 313 . 1 . 1 32 32 GLN HB2 H 1 1.655 0.000 . . . . . A A 32 GLN HB2 . 30876 1 314 . 1 . 1 32 32 GLN HB3 H 1 1.792 0.000 . . . . . A A 32 GLN HB3 . 30876 1 315 . 1 . 1 32 32 GLN HG2 H 1 1.624 0.000 . . . . . A A 32 GLN HG2 . 30876 1 316 . 1 . 1 32 32 GLN HG3 H 1 1.687 0.000 . . . . . A A 32 GLN HG3 . 30876 1 317 . 1 . 1 32 32 GLN HE21 H 1 6.566 0.000 . . . . . A A 32 GLN HE21 . 30876 1 318 . 1 . 1 32 32 GLN HE22 H 1 6.714 0.000 . . . . . A A 32 GLN HE22 . 30876 1 319 . 1 . 1 32 32 GLN CA C 13 51.767 0.000 . . . . . A A 32 GLN CA . 30876 1 320 . 1 . 1 32 32 GLN CG C 13 33.599 0.000 . . . . . A A 32 GLN CG . 30876 1 321 . 1 . 1 32 32 GLN N N 15 119.873 0.000 . . . . . A A 32 GLN N . 30876 1 322 . 1 . 1 33 33 PRO HA H 1 4.317 0.000 . . . . . A A 33 PRO HA . 30876 1 323 . 1 . 1 33 33 PRO HB2 H 1 1.675 0.000 . . . . . A A 33 PRO HB2 . 30876 1 324 . 1 . 1 33 33 PRO HB3 H 1 2.092 0.000 . . . . . A A 33 PRO HB3 . 30876 1 325 . 1 . 1 33 33 PRO HG2 H 1 1.587 0.000 . . . . . A A 33 PRO HG2 . 30876 1 326 . 1 . 1 33 33 PRO HG3 H 1 1.587 0.000 . . . . . A A 33 PRO HG3 . 30876 1 327 . 1 . 1 33 33 PRO HD2 H 1 3.117 0.000 . . . . . A A 33 PRO HD2 . 30876 1 328 . 1 . 1 33 33 PRO HD3 H 1 4.231 0.000 . . . . . A A 33 PRO HD3 . 30876 1 329 . 1 . 1 33 33 PRO CA C 13 62.724 0.000 . . . . . A A 33 PRO CA . 30876 1 330 . 1 . 1 33 33 PRO CB C 13 31.785 0.000 . . . . . A A 33 PRO CB . 30876 1 331 . 1 . 1 33 33 PRO CG C 13 27.321 0.000 . . . . . A A 33 PRO CG . 30876 1 332 . 1 . 1 33 33 PRO CD C 13 50.374 0.000 . . . . . A A 33 PRO CD . 30876 1 333 . 1 . 1 34 34 CYS H H 1 7.882 0.000 . . . . . A A 34 CYS H . 30876 1 334 . 1 . 1 34 34 CYS HA H 1 4.720 0.001 . . . . . A A 34 CYS HA . 30876 1 335 . 1 . 1 34 34 CYS HB2 H 1 2.115 0.012 . . . . . A A 34 CYS HB2 . 30876 1 336 . 1 . 1 34 34 CYS HB3 H 1 2.476 0.002 . . . . . A A 34 CYS HB3 . 30876 1 337 . 1 . 1 34 34 CYS CA C 13 56.220 0.000 . . . . . A A 34 CYS CA . 30876 1 338 . 1 . 1 34 34 CYS CB C 13 38.358 0.039 . . . . . A A 34 CYS CB . 30876 1 339 . 1 . 1 34 34 CYS N N 15 117.970 0.000 . . . . . A A 34 CYS N . 30876 1 340 . 1 . 1 35 35 CYS H H 1 9.017 0.000 . . . . . A A 35 CYS H . 30876 1 341 . 1 . 1 35 35 CYS HA H 1 5.336 0.000 . . . . . A A 35 CYS HA . 30876 1 342 . 1 . 1 35 35 CYS HB2 H 1 2.658 0.000 . . . . . A A 35 CYS HB2 . 30876 1 343 . 1 . 1 35 35 CYS HB3 H 1 2.885 0.000 . . . . . A A 35 CYS HB3 . 30876 1 344 . 1 . 1 35 35 CYS CA C 13 53.993 0.000 . . . . . A A 35 CYS CA . 30876 1 345 . 1 . 1 35 35 CYS CB C 13 43.938 0.010 . . . . . A A 35 CYS CB . 30876 1 346 . 1 . 1 35 35 CYS N N 15 129.405 0.000 . . . . . A A 35 CYS N . 30876 1 347 . 1 . 1 36 36 GLY H H 1 9.430 0.000 . . . . . A A 36 GLY H . 30876 1 348 . 1 . 1 36 36 GLY HA2 H 1 4.502 0.000 . . . . . A A 36 GLY HA2 . 30876 1 349 . 1 . 1 36 36 GLY HA3 H 1 3.705 0.000 . . . . . A A 36 GLY HA3 . 30876 1 350 . 1 . 1 36 36 GLY CA C 13 44.379 0.000 . . . . . A A 36 GLY CA . 30876 1 351 . 1 . 1 36 36 GLY N N 15 112.777 0.000 . . . . . A A 36 GLY N . 30876 1 352 . 1 . 1 37 37 ARG H H 1 8.189 0.000 . . . . . A A 37 ARG H . 30876 1 353 . 1 . 1 37 37 ARG HA H 1 4.258 0.000 . . . . . A A 37 ARG HA . 30876 1 354 . 1 . 1 37 37 ARG HB2 H 1 1.625 0.000 . . . . . A A 37 ARG HB2 . 30876 1 355 . 1 . 1 37 37 ARG HB3 H 1 1.768 0.000 . . . . . A A 37 ARG HB3 . 30876 1 356 . 1 . 1 37 37 ARG HG2 H 1 1.577 0.000 . . . . . A A 37 ARG HG2 . 30876 1 357 . 1 . 1 37 37 ARG HG3 H 1 1.577 0.000 . . . . . A A 37 ARG HG3 . 30876 1 358 . 1 . 1 37 37 ARG HD2 H 1 3.111 0.000 . . . . . A A 37 ARG HD2 . 30876 1 359 . 1 . 1 37 37 ARG HD3 H 1 3.111 0.000 . . . . . A A 37 ARG HD3 . 30876 1 360 . 1 . 1 37 37 ARG HE H 1 7.144 0.000 . . . . . A A 37 ARG HE . 30876 1 361 . 1 . 1 37 37 ARG CA C 13 55.431 0.000 . . . . . A A 37 ARG CA . 30876 1 362 . 1 . 1 37 37 ARG CB C 13 31.153 0.002 . . . . . A A 37 ARG CB . 30876 1 363 . 1 . 1 37 37 ARG CG C 13 26.487 0.000 . . . . . A A 37 ARG CG . 30876 1 364 . 1 . 1 37 37 ARG CD C 13 42.989 0.000 . . . . . A A 37 ARG CD . 30876 1 stop_ save_