data_30933 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30933 _Entry.Title ; Solution NMR Structure of [Ala19]Crp4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-07-07 _Entry.Accession_date 2021-07-07 _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 A. Conibear A. C. . . 30933 2 K. Rosengren K. J. . . 30933 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 30933 Cryptdin . 30933 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30933 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 98 30933 '15N chemical shifts' 30 30933 '1H chemical shifts' 226 30933 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 . . 2023-02-24 2021-07-07 update BMRB 'update entry citation' 30933 1 . . 2021-08-09 2021-07-07 original author 'original release' 30933 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7RC7 'BMRB Entry Tracking System' 30933 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30933 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI 10.1002/pep2.24250 _Citation.Full_citation . _Citation.Title ; A conserved beta-bulge glycine residue facilitates folding and increases stability of the mouse alpha-defensin cryptdin-4 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Pept. Sci.' _Citation.Journal_name_full 'Peptide Science' _Citation.Journal_volume 114 _Citation.Journal_issue 1 _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 e24250 _Citation.Page_last e24250 _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 R. Clark R. J. . . 30933 1 2 T. Phan T. H. . . 30933 1 3 A. Song A. . . . 30933 1 4 A. Ouellette A. J. . . 30933 1 5 A. Conibear A. C. . . 30933 1 6 K. Rosengren K. J. . . 30933 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30933 _Assembly.ID 1 _Assembly.Name 'Alpha-defensin 4' _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 . . . . . . 30933 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 4 4 SG . 1 . 1 CYS 29 29 SG . . . . . . . . . . . . 30933 1 2 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . . . 30933 1 3 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 28 28 SG . . . . . . . . . . . . 30933 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30933 _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 ; GLLCYCRKGHCKRGERVRAT CGIRFLYCCPRR ; _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 32 _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 G19A _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3785.636 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Defensin-related cryptdin-4' common 30933 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 30933 1 2 . LEU . 30933 1 3 . LEU . 30933 1 4 . CYS . 30933 1 5 . TYR . 30933 1 6 . CYS . 30933 1 7 . ARG . 30933 1 8 . LYS . 30933 1 9 . GLY . 30933 1 10 . HIS . 30933 1 11 . CYS . 30933 1 12 . LYS . 30933 1 13 . ARG . 30933 1 14 . GLY . 30933 1 15 . GLU . 30933 1 16 . ARG . 30933 1 17 . VAL . 30933 1 18 . ARG . 30933 1 19 . ALA . 30933 1 20 . THR . 30933 1 21 . CYS . 30933 1 22 . GLY . 30933 1 23 . ILE . 30933 1 24 . ARG . 30933 1 25 . PHE . 30933 1 26 . LEU . 30933 1 27 . TYR . 30933 1 28 . CYS . 30933 1 29 . CYS . 30933 1 30 . PRO . 30933 1 31 . ARG . 30933 1 32 . ARG . 30933 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 30933 1 . LEU 2 2 30933 1 . LEU 3 3 30933 1 . CYS 4 4 30933 1 . TYR 5 5 30933 1 . CYS 6 6 30933 1 . ARG 7 7 30933 1 . LYS 8 8 30933 1 . GLY 9 9 30933 1 . HIS 10 10 30933 1 . CYS 11 11 30933 1 . LYS 12 12 30933 1 . ARG 13 13 30933 1 . GLY 14 14 30933 1 . GLU 15 15 30933 1 . ARG 16 16 30933 1 . VAL 17 17 30933 1 . ARG 18 18 30933 1 . ALA 19 19 30933 1 . THR 20 20 30933 1 . CYS 21 21 30933 1 . GLY 22 22 30933 1 . ILE 23 23 30933 1 . ARG 24 24 30933 1 . PHE 25 25 30933 1 . LEU 26 26 30933 1 . TYR 27 27 30933 1 . CYS 28 28 30933 1 . CYS 29 29 30933 1 . PRO 30 30 30933 1 . ARG 31 31 30933 1 . ARG 32 32 30933 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 30933 _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 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 30933 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 30933 _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' . . . . . . . . . . . . . . . . 30933 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30933 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mg/mL [Ala19]Crp4, 1 mM DSS, 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 [Ala19]Crp4 'natural abundance' . . 1 $entity_1 . . 1 . . mg/mL . . . . 30933 1 2 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 30933 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30933 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mg/mL [Ala19]Crp4, 1 mM DSS, 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 [Ala19]Crp4 'natural abundance' . . 1 $entity_1 . . 1 . . mg/mL . . . . 30933 2 2 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 30933 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 30933 _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 30933 1 pH 4 . pH 30933 1 pressure 1 . atm 30933 1 temperature 298 . K 30933 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30933 _Software.ID 1 _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' . . 30933 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30933 1 'peak picking' . 30933 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30933 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30933 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30933 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30933 _Software.ID 3 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30933 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30933 3 'structure calculation' . 30933 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30933 _Software.ID 4 _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' . . 30933 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30933 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 30933 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 30933 _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' . 700 . . . 30933 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 30933 _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 1D no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30933 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30933 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30933 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30933 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30933 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30933 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 30933 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details '1H, 13C & 15N nuclei chemical shifts were referenced using the IUPAC recommended method' 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 na indirect 0.251449530 . . . . . 30933 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 30933 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 30933 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 30933 _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 1D . . . 30933 1 2 '2D 1H-1H TOCSY' . . . 30933 1 3 '2D 1H-1H NOESY' . . . 30933 1 4 '2D 1H-13C HSQC' . . . 30933 1 5 '2D 1H-15N HSQC' . . . 30933 1 6 '2D 1H-1H TOCSY' . . . 30933 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 3.840 0.000 . . . . . A A 1 GLY HA2 . 30933 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.840 0.000 . . . . . A A 1 GLY HA3 . 30933 1 3 . 1 . 1 1 1 GLY CA C 13 42.918 0.000 . . . . . A A 1 GLY CA . 30933 1 4 . 1 . 1 2 2 LEU H H 1 8.516 0.000 . . . . . A A 2 LEU H . 30933 1 5 . 1 . 1 2 2 LEU HA H 1 4.356 0.000 . . . . . A A 2 LEU HA . 30933 1 6 . 1 . 1 2 2 LEU HB2 H 1 1.584 0.000 . . . . . A A 2 LEU HB2 . 30933 1 7 . 1 . 1 2 2 LEU HB3 H 1 1.537 0.000 . . . . . A A 2 LEU HB3 . 30933 1 8 . 1 . 1 2 2 LEU HG H 1 1.528 0.000 . . . . . A A 2 LEU HG . 30933 1 9 . 1 . 1 2 2 LEU HD11 H 1 0.902 0.002 . . . . . A A 2 LEU HD11 . 30933 1 10 . 1 . 1 2 2 LEU HD12 H 1 0.902 0.002 . . . . . A A 2 LEU HD12 . 30933 1 11 . 1 . 1 2 2 LEU HD13 H 1 0.902 0.002 . . . . . A A 2 LEU HD13 . 30933 1 12 . 1 . 1 2 2 LEU HD21 H 1 0.867 0.002 . . . . . A A 2 LEU HD21 . 30933 1 13 . 1 . 1 2 2 LEU HD22 H 1 0.867 0.002 . . . . . A A 2 LEU HD22 . 30933 1 14 . 1 . 1 2 2 LEU HD23 H 1 0.867 0.002 . . . . . A A 2 LEU HD23 . 30933 1 15 . 1 . 1 2 2 LEU CA C 13 54.893 0.000 . . . . . A A 2 LEU CA . 30933 1 16 . 1 . 1 2 2 LEU CB C 13 42.822 0.000 . . . . . A A 2 LEU CB . 30933 1 17 . 1 . 1 2 2 LEU CG C 13 26.536 0.000 . . . . . A A 2 LEU CG . 30933 1 18 . 1 . 1 2 2 LEU CD1 C 13 24.759 0.000 . . . . . A A 2 LEU CD1 . 30933 1 19 . 1 . 1 2 2 LEU CD2 C 13 23.729 0.000 . . . . . A A 2 LEU CD2 . 30933 1 20 . 1 . 1 2 2 LEU N N 15 121.711 0.000 . . . . . A A 2 LEU N . 30933 1 21 . 1 . 1 3 3 LEU H H 1 8.270 0.000 . . . . . A A 3 LEU H . 30933 1 22 . 1 . 1 3 3 LEU HA H 1 4.264 0.000 . . . . . A A 3 LEU HA . 30933 1 23 . 1 . 1 3 3 LEU HB2 H 1 1.521 0.000 . . . . . A A 3 LEU HB2 . 30933 1 24 . 1 . 1 3 3 LEU HB3 H 1 1.455 0.002 . . . . . A A 3 LEU HB3 . 30933 1 25 . 1 . 1 3 3 LEU HG H 1 1.450 0.002 . . . . . A A 3 LEU HG . 30933 1 26 . 1 . 1 3 3 LEU HD11 H 1 0.870 0.002 . . . . . A A 3 LEU HD11 . 30933 1 27 . 1 . 1 3 3 LEU HD12 H 1 0.870 0.002 . . . . . A A 3 LEU HD12 . 30933 1 28 . 1 . 1 3 3 LEU HD13 H 1 0.870 0.002 . . . . . A A 3 LEU HD13 . 30933 1 29 . 1 . 1 3 3 LEU HD21 H 1 0.820 0.002 . . . . . A A 3 LEU HD21 . 30933 1 30 . 1 . 1 3 3 LEU HD22 H 1 0.820 0.002 . . . . . A A 3 LEU HD22 . 30933 1 31 . 1 . 1 3 3 LEU HD23 H 1 0.820 0.002 . . . . . A A 3 LEU HD23 . 30933 1 32 . 1 . 1 3 3 LEU CA C 13 54.745 0.000 . . . . . A A 3 LEU CA . 30933 1 33 . 1 . 1 3 3 LEU CB C 13 42.134 0.000 . . . . . A A 3 LEU CB . 30933 1 34 . 1 . 1 3 3 LEU CG C 13 26.742 0.000 . . . . . A A 3 LEU CG . 30933 1 35 . 1 . 1 3 3 LEU CD1 C 13 24.495 0.000 . . . . . A A 3 LEU CD1 . 30933 1 36 . 1 . 1 3 3 LEU CD2 C 13 23.747 0.000 . . . . . A A 3 LEU CD2 . 30933 1 37 . 1 . 1 3 3 LEU N N 15 124.606 0.000 . . . . . A A 3 LEU N . 30933 1 38 . 1 . 1 4 4 CYS H H 1 7.580 0.000 . . . . . A A 4 CYS H . 30933 1 39 . 1 . 1 4 4 CYS HA H 1 5.061 0.000 . . . . . A A 4 CYS HA . 30933 1 40 . 1 . 1 4 4 CYS HB2 H 1 2.693 0.004 . . . . . A A 4 CYS HB2 . 30933 1 41 . 1 . 1 4 4 CYS HB3 H 1 1.611 0.000 . . . . . A A 4 CYS HB3 . 30933 1 42 . 1 . 1 4 4 CYS CA C 13 55.432 0.000 . . . . . A A 4 CYS CA . 30933 1 43 . 1 . 1 4 4 CYS CB C 13 48.433 0.022 . . . . . A A 4 CYS CB . 30933 1 44 . 1 . 1 4 4 CYS N N 15 118.324 0.000 . . . . . A A 4 CYS N . 30933 1 45 . 1 . 1 5 5 TYR H H 1 8.690 0.000 . . . . . A A 5 TYR H . 30933 1 46 . 1 . 1 5 5 TYR HA H 1 4.553 0.002 . . . . . A A 5 TYR HA . 30933 1 47 . 1 . 1 5 5 TYR HB2 H 1 2.921 0.003 . . . . . A A 5 TYR HB2 . 30933 1 48 . 1 . 1 5 5 TYR HB3 H 1 2.374 0.003 . . . . . A A 5 TYR HB3 . 30933 1 49 . 1 . 1 5 5 TYR HD1 H 1 7.019 0.000 . . . . . A A 5 TYR HD1 . 30933 1 50 . 1 . 1 5 5 TYR HD2 H 1 7.019 0.000 . . . . . A A 5 TYR HD2 . 30933 1 51 . 1 . 1 5 5 TYR HE1 H 1 6.713 0.000 . . . . . A A 5 TYR HE1 . 30933 1 52 . 1 . 1 5 5 TYR HE2 H 1 6.713 0.000 . . . . . A A 5 TYR HE2 . 30933 1 53 . 1 . 1 5 5 TYR CA C 13 56.978 0.000 . . . . . A A 5 TYR CA . 30933 1 54 . 1 . 1 5 5 TYR CB C 13 42.494 0.000 . . . . . A A 5 TYR CB . 30933 1 55 . 1 . 1 5 5 TYR N N 15 117.560 0.000 . . . . . A A 5 TYR N . 30933 1 56 . 1 . 1 6 6 CYS H H 1 9.248 0.000 . . . . . A A 6 CYS H . 30933 1 57 . 1 . 1 6 6 CYS HA H 1 5.597 0.000 . . . . . A A 6 CYS HA . 30933 1 58 . 1 . 1 6 6 CYS HB2 H 1 3.139 0.002 . . . . . A A 6 CYS HB2 . 30933 1 59 . 1 . 1 6 6 CYS HB3 H 1 3.085 0.002 . . . . . A A 6 CYS HB3 . 30933 1 60 . 1 . 1 6 6 CYS CA C 13 55.444 0.000 . . . . . A A 6 CYS CA . 30933 1 61 . 1 . 1 6 6 CYS CB C 13 41.012 0.000 . . . . . A A 6 CYS CB . 30933 1 62 . 1 . 1 6 6 CYS N N 15 123.786 0.000 . . . . . A A 6 CYS N . 30933 1 63 . 1 . 1 7 7 ARG H H 1 10.018 0.000 . . . . . A A 7 ARG H . 30933 1 64 . 1 . 1 7 7 ARG HA H 1 4.768 0.000 . . . . . A A 7 ARG HA . 30933 1 65 . 1 . 1 7 7 ARG HB2 H 1 1.752 0.000 . . . . . A A 7 ARG HB2 . 30933 1 66 . 1 . 1 7 7 ARG HB3 H 1 1.630 0.000 . . . . . A A 7 ARG HB3 . 30933 1 67 . 1 . 1 7 7 ARG HG2 H 1 1.693 0.002 . . . . . A A 7 ARG HG2 . 30933 1 68 . 1 . 1 7 7 ARG HG3 H 1 1.464 0.002 . . . . . A A 7 ARG HG3 . 30933 1 69 . 1 . 1 7 7 ARG HD2 H 1 3.235 0.002 . . . . . A A 7 ARG HD2 . 30933 1 70 . 1 . 1 7 7 ARG HD3 H 1 3.235 0.002 . . . . . A A 7 ARG HD3 . 30933 1 71 . 1 . 1 7 7 ARG HE H 1 9.633 0.001 . . . . . A A 7 ARG HE . 30933 1 72 . 1 . 1 7 7 ARG CA C 13 55.211 0.000 . . . . . A A 7 ARG CA . 30933 1 73 . 1 . 1 7 7 ARG CB C 13 32.970 0.000 . . . . . A A 7 ARG CB . 30933 1 74 . 1 . 1 7 7 ARG CG C 13 26.888 0.003 . . . . . A A 7 ARG CG . 30933 1 75 . 1 . 1 7 7 ARG CD C 13 46.212 0.000 . . . . . A A 7 ARG CD . 30933 1 76 . 1 . 1 7 7 ARG N N 15 128.775 0.000 . . . . . A A 7 ARG N . 30933 1 77 . 1 . 1 7 7 ARG NE N 15 124.697 0.000 . . . . . A A 7 ARG NE . 30933 1 78 . 1 . 1 8 8 LYS H H 1 8.623 0.001 . . . . . A A 8 LYS H . 30933 1 79 . 1 . 1 8 8 LYS HA H 1 3.583 0.000 . . . . . A A 8 LYS HA . 30933 1 80 . 1 . 1 8 8 LYS HB2 H 1 1.515 0.002 . . . . . A A 8 LYS HB2 . 30933 1 81 . 1 . 1 8 8 LYS HB3 H 1 1.189 0.002 . . . . . A A 8 LYS HB3 . 30933 1 82 . 1 . 1 8 8 LYS HG2 H 1 0.929 0.001 . . . . . A A 8 LYS HG2 . 30933 1 83 . 1 . 1 8 8 LYS HG3 H 1 0.887 0.001 . . . . . A A 8 LYS HG3 . 30933 1 84 . 1 . 1 8 8 LYS HD2 H 1 1.469 0.002 . . . . . A A 8 LYS HD2 . 30933 1 85 . 1 . 1 8 8 LYS HD3 H 1 1.469 0.002 . . . . . A A 8 LYS HD3 . 30933 1 86 . 1 . 1 8 8 LYS HE2 H 1 2.840 0.000 . . . . . A A 8 LYS HE2 . 30933 1 87 . 1 . 1 8 8 LYS HE3 H 1 2.840 0.000 . . . . . A A 8 LYS HE3 . 30933 1 88 . 1 . 1 8 8 LYS CA C 13 56.197 0.000 . . . . . A A 8 LYS CA . 30933 1 89 . 1 . 1 8 8 LYS CB C 13 32.477 0.000 . . . . . A A 8 LYS CB . 30933 1 90 . 1 . 1 8 8 LYS CG C 13 24.616 0.000 . . . . . A A 8 LYS CG . 30933 1 91 . 1 . 1 8 8 LYS CD C 13 28.974 0.000 . . . . . A A 8 LYS CD . 30933 1 92 . 1 . 1 8 8 LYS CE C 13 41.730 0.000 . . . . . A A 8 LYS CE . 30933 1 93 . 1 . 1 8 8 LYS N N 15 122.803 0.000 . . . . . A A 8 LYS N . 30933 1 94 . 1 . 1 9 9 GLY H H 1 8.784 0.000 . . . . . A A 9 GLY H . 30933 1 95 . 1 . 1 9 9 GLY HA2 H 1 3.375 0.001 . . . . . A A 9 GLY HA2 . 30933 1 96 . 1 . 1 9 9 GLY HA3 H 1 4.218 0.002 . . . . . A A 9 GLY HA3 . 30933 1 97 . 1 . 1 9 9 GLY CA C 13 47.596 0.013 . . . . . A A 9 GLY CA . 30933 1 98 . 1 . 1 9 9 GLY N N 15 115.958 0.000 . . . . . A A 9 GLY N . 30933 1 99 . 1 . 1 10 10 HIS H H 1 8.059 0.000 . . . . . A A 10 HIS H . 30933 1 100 . 1 . 1 10 10 HIS HA H 1 4.632 0.000 . . . . . A A 10 HIS HA . 30933 1 101 . 1 . 1 10 10 HIS HB2 H 1 3.350 0.000 . . . . . A A 10 HIS HB2 . 30933 1 102 . 1 . 1 10 10 HIS HB3 H 1 3.094 0.000 . . . . . A A 10 HIS HB3 . 30933 1 103 . 1 . 1 10 10 HIS HD2 H 1 7.262 0.002 . . . . . A A 10 HIS HD2 . 30933 1 104 . 1 . 1 10 10 HIS HE1 H 1 8.550 0.000 . . . . . A A 10 HIS HE1 . 30933 1 105 . 1 . 1 10 10 HIS CA C 13 54.969 0.000 . . . . . A A 10 HIS CA . 30933 1 106 . 1 . 1 10 10 HIS CB C 13 31.266 0.000 . . . . . A A 10 HIS CB . 30933 1 107 . 1 . 1 10 10 HIS N N 15 117.123 0.000 . . . . . A A 10 HIS N . 30933 1 108 . 1 . 1 11 11 CYS H H 1 8.854 0.000 . . . . . A A 11 CYS H . 30933 1 109 . 1 . 1 11 11 CYS HA H 1 5.023 0.008 . . . . . A A 11 CYS HA . 30933 1 110 . 1 . 1 11 11 CYS HB2 H 1 3.728 0.001 . . . . . A A 11 CYS HB2 . 30933 1 111 . 1 . 1 11 11 CYS HB3 H 1 2.638 0.000 . . . . . A A 11 CYS HB3 . 30933 1 112 . 1 . 1 11 11 CYS CA C 13 52.088 0.000 . . . . . A A 11 CYS CA . 30933 1 113 . 1 . 1 11 11 CYS CB C 13 36.781 0.000 . . . . . A A 11 CYS CB . 30933 1 114 . 1 . 1 11 11 CYS N N 15 117.451 0.000 . . . . . A A 11 CYS N . 30933 1 115 . 1 . 1 12 12 LYS H H 1 8.548 0.000 . . . . . A A 12 LYS H . 30933 1 116 . 1 . 1 12 12 LYS HA H 1 4.396 0.000 . . . . . A A 12 LYS HA . 30933 1 117 . 1 . 1 12 12 LYS HB2 H 1 1.902 0.002 . . . . . A A 12 LYS HB2 . 30933 1 118 . 1 . 1 12 12 LYS HB3 H 1 1.351 0.002 . . . . . A A 12 LYS HB3 . 30933 1 119 . 1 . 1 12 12 LYS HG2 H 1 1.330 0.002 . . . . . A A 12 LYS HG2 . 30933 1 120 . 1 . 1 12 12 LYS HG3 H 1 1.330 0.002 . . . . . A A 12 LYS HG3 . 30933 1 121 . 1 . 1 12 12 LYS HD2 H 1 1.543 0.002 . . . . . A A 12 LYS HD2 . 30933 1 122 . 1 . 1 12 12 LYS HD3 H 1 1.543 0.002 . . . . . A A 12 LYS HD3 . 30933 1 123 . 1 . 1 12 12 LYS HE2 H 1 2.842 0.001 . . . . . A A 12 LYS HE2 . 30933 1 124 . 1 . 1 12 12 LYS HE3 H 1 2.842 0.001 . . . . . A A 12 LYS HE3 . 30933 1 125 . 1 . 1 12 12 LYS CA C 13 56.112 0.000 . . . . . A A 12 LYS CA . 30933 1 126 . 1 . 1 12 12 LYS CB C 13 33.383 0.000 . . . . . A A 12 LYS CB . 30933 1 127 . 1 . 1 12 12 LYS CG C 13 25.794 0.000 . . . . . A A 12 LYS CG . 30933 1 128 . 1 . 1 12 12 LYS CD C 13 28.988 0.000 . . . . . A A 12 LYS CD . 30933 1 129 . 1 . 1 12 12 LYS CE C 13 41.714 0.000 . . . . . A A 12 LYS CE . 30933 1 130 . 1 . 1 12 12 LYS N N 15 120.546 0.000 . . . . . A A 12 LYS N . 30933 1 131 . 1 . 1 13 13 ARG H H 1 8.507 0.000 . . . . . A A 13 ARG H . 30933 1 132 . 1 . 1 13 13 ARG HA H 1 4.089 0.000 . . . . . A A 13 ARG HA . 30933 1 133 . 1 . 1 13 13 ARG HB2 H 1 1.828 0.002 . . . . . A A 13 ARG HB2 . 30933 1 134 . 1 . 1 13 13 ARG HB3 H 1 1.739 0.002 . . . . . A A 13 ARG HB3 . 30933 1 135 . 1 . 1 13 13 ARG HG2 H 1 1.623 0.002 . . . . . A A 13 ARG HG2 . 30933 1 136 . 1 . 1 13 13 ARG HG3 H 1 1.623 0.002 . . . . . A A 13 ARG HG3 . 30933 1 137 . 1 . 1 13 13 ARG HD2 H 1 3.210 0.001 . . . . . A A 13 ARG HD2 . 30933 1 138 . 1 . 1 13 13 ARG HD3 H 1 3.210 0.001 . . . . . A A 13 ARG HD3 . 30933 1 139 . 1 . 1 13 13 ARG HE H 1 7.194 0.000 . . . . . A A 13 ARG HE . 30933 1 140 . 1 . 1 13 13 ARG CA C 13 58.355 0.000 . . . . . A A 13 ARG CA . 30933 1 141 . 1 . 1 13 13 ARG CB C 13 29.564 0.000 . . . . . A A 13 ARG CB . 30933 1 142 . 1 . 1 13 13 ARG CG C 13 26.907 0.000 . . . . . A A 13 ARG CG . 30933 1 143 . 1 . 1 13 13 ARG CD C 13 43.122 0.000 . . . . . A A 13 ARG CD . 30933 1 144 . 1 . 1 13 13 ARG N N 15 121.529 0.000 . . . . . A A 13 ARG N . 30933 1 145 . 1 . 1 14 14 GLY H H 1 8.922 0.000 . . . . . A A 14 GLY H . 30933 1 146 . 1 . 1 14 14 GLY HA2 H 1 3.814 0.001 . . . . . A A 14 GLY HA2 . 30933 1 147 . 1 . 1 14 14 GLY HA3 H 1 4.203 0.001 . . . . . A A 14 GLY HA3 . 30933 1 148 . 1 . 1 14 14 GLY CA C 13 45.041 0.000 . . . . . A A 14 GLY CA . 30933 1 149 . 1 . 1 14 14 GLY N N 15 112.244 0.000 . . . . . A A 14 GLY N . 30933 1 150 . 1 . 1 15 15 GLU H H 1 7.811 0.000 . . . . . A A 15 GLU H . 30933 1 151 . 1 . 1 15 15 GLU HA H 1 4.843 0.000 . . . . . A A 15 GLU HA . 30933 1 152 . 1 . 1 15 15 GLU HB2 H 1 2.462 0.000 . . . . . A A 15 GLU HB2 . 30933 1 153 . 1 . 1 15 15 GLU HB3 H 1 1.609 0.000 . . . . . A A 15 GLU HB3 . 30933 1 154 . 1 . 1 15 15 GLU HG2 H 1 2.042 0.000 . . . . . A A 15 GLU HG2 . 30933 1 155 . 1 . 1 15 15 GLU HG3 H 1 1.860 0.000 . . . . . A A 15 GLU HG3 . 30933 1 156 . 1 . 1 15 15 GLU CA C 13 54.200 0.000 . . . . . A A 15 GLU CA . 30933 1 157 . 1 . 1 15 15 GLU CB C 13 30.042 0.000 . . . . . A A 15 GLU CB . 30933 1 158 . 1 . 1 15 15 GLU CG C 13 35.933 0.000 . . . . . A A 15 GLU CG . 30933 1 159 . 1 . 1 15 15 GLU N N 15 118.070 0.000 . . . . . A A 15 GLU N . 30933 1 160 . 1 . 1 16 16 ARG H H 1 9.087 0.000 . . . . . A A 16 ARG H . 30933 1 161 . 1 . 1 16 16 ARG HA H 1 4.741 0.000 . . . . . A A 16 ARG HA . 30933 1 162 . 1 . 1 16 16 ARG HB2 H 1 1.713 0.000 . . . . . A A 16 ARG HB2 . 30933 1 163 . 1 . 1 16 16 ARG HB3 H 1 1.713 0.000 . . . . . A A 16 ARG HB3 . 30933 1 164 . 1 . 1 16 16 ARG HG2 H 1 1.530 0.000 . . . . . A A 16 ARG HG2 . 30933 1 165 . 1 . 1 16 16 ARG HG3 H 1 1.530 0.000 . . . . . A A 16 ARG HG3 . 30933 1 166 . 1 . 1 16 16 ARG HD2 H 1 3.170 0.003 . . . . . A A 16 ARG HD2 . 30933 1 167 . 1 . 1 16 16 ARG HD3 H 1 3.170 0.003 . . . . . A A 16 ARG HD3 . 30933 1 168 . 1 . 1 16 16 ARG HE H 1 7.208 0.000 . . . . . A A 16 ARG HE . 30933 1 169 . 1 . 1 16 16 ARG CA C 13 53.554 0.000 . . . . . A A 16 ARG CA . 30933 1 170 . 1 . 1 16 16 ARG CB C 13 33.398 0.000 . . . . . A A 16 ARG CB . 30933 1 171 . 1 . 1 16 16 ARG CG C 13 26.752 0.000 . . . . . A A 16 ARG CG . 30933 1 172 . 1 . 1 16 16 ARG CD C 13 43.543 0.000 . . . . . A A 16 ARG CD . 30933 1 173 . 1 . 1 16 16 ARG N N 15 118.943 0.000 . . . . . A A 16 ARG N . 30933 1 174 . 1 . 1 17 17 VAL H H 1 8.758 0.000 . . . . . A A 17 VAL H . 30933 1 175 . 1 . 1 17 17 VAL HA H 1 4.188 0.000 . . . . . A A 17 VAL HA . 30933 1 176 . 1 . 1 17 17 VAL HB H 1 2.118 0.007 . . . . . A A 17 VAL HB . 30933 1 177 . 1 . 1 17 17 VAL HG11 H 1 1.157 0.002 . . . . . A A 17 VAL HG11 . 30933 1 178 . 1 . 1 17 17 VAL HG12 H 1 1.157 0.002 . . . . . A A 17 VAL HG12 . 30933 1 179 . 1 . 1 17 17 VAL HG13 H 1 1.157 0.002 . . . . . A A 17 VAL HG13 . 30933 1 180 . 1 . 1 17 17 VAL HG21 H 1 0.988 0.002 . . . . . A A 17 VAL HG21 . 30933 1 181 . 1 . 1 17 17 VAL HG22 H 1 0.988 0.002 . . . . . A A 17 VAL HG22 . 30933 1 182 . 1 . 1 17 17 VAL HG23 H 1 0.988 0.002 . . . . . A A 17 VAL HG23 . 30933 1 183 . 1 . 1 17 17 VAL CA C 13 63.140 0.000 . . . . . A A 17 VAL CA . 30933 1 184 . 1 . 1 17 17 VAL CB C 13 32.114 0.000 . . . . . A A 17 VAL CB . 30933 1 185 . 1 . 1 17 17 VAL CG1 C 13 23.388 0.000 . . . . . A A 17 VAL CG1 . 30933 1 186 . 1 . 1 17 17 VAL CG2 C 13 21.484 0.000 . . . . . A A 17 VAL CG2 . 30933 1 187 . 1 . 1 17 17 VAL N N 15 124.478 0.000 . . . . . A A 17 VAL N . 30933 1 188 . 1 . 1 18 18 ARG H H 1 9.383 0.000 . . . . . A A 18 ARG H . 30933 1 189 . 1 . 1 18 18 ARG HA H 1 4.621 0.007 . . . . . A A 18 ARG HA . 30933 1 190 . 1 . 1 18 18 ARG HB2 H 1 2.050 0.002 . . . . . A A 18 ARG HB2 . 30933 1 191 . 1 . 1 18 18 ARG HB3 H 1 1.754 0.000 . . . . . A A 18 ARG HB3 . 30933 1 192 . 1 . 1 18 18 ARG HG2 H 1 1.734 0.002 . . . . . A A 18 ARG HG2 . 30933 1 193 . 1 . 1 18 18 ARG HG3 H 1 1.734 0.002 . . . . . A A 18 ARG HG3 . 30933 1 194 . 1 . 1 18 18 ARG HD2 H 1 3.280 0.001 . . . . . A A 18 ARG HD2 . 30933 1 195 . 1 . 1 18 18 ARG HD3 H 1 3.232 0.002 . . . . . A A 18 ARG HD3 . 30933 1 196 . 1 . 1 18 18 ARG HE H 1 7.296 0.001 . . . . . A A 18 ARG HE . 30933 1 197 . 1 . 1 18 18 ARG CA C 13 55.527 0.000 . . . . . A A 18 ARG CA . 30933 1 198 . 1 . 1 18 18 ARG CB C 13 32.689 0.000 . . . . . A A 18 ARG CB . 30933 1 199 . 1 . 1 18 18 ARG CG C 13 26.927 0.000 . . . . . A A 18 ARG CG . 30933 1 200 . 1 . 1 18 18 ARG CD C 13 42.654 0.000 . . . . . A A 18 ARG CD . 30933 1 201 . 1 . 1 18 18 ARG N N 15 128.265 0.000 . . . . . A A 18 ARG N . 30933 1 202 . 1 . 1 19 19 ALA H H 1 8.175 0.001 . . . . . A A 19 ALA H . 30933 1 203 . 1 . 1 19 19 ALA HA H 1 4.673 0.002 . . . . . A A 19 ALA HA . 30933 1 204 . 1 . 1 19 19 ALA HB1 H 1 1.587 0.010 . . . . . A A 19 ALA HB1 . 30933 1 205 . 1 . 1 19 19 ALA HB2 H 1 1.587 0.010 . . . . . A A 19 ALA HB2 . 30933 1 206 . 1 . 1 19 19 ALA HB3 H 1 1.587 0.010 . . . . . A A 19 ALA HB3 . 30933 1 207 . 1 . 1 19 19 ALA CA C 13 51.467 0.000 . . . . . A A 19 ALA CA . 30933 1 208 . 1 . 1 19 19 ALA CB C 13 20.689 0.000 . . . . . A A 19 ALA CB . 30933 1 209 . 1 . 1 19 19 ALA N N 15 119.089 0.000 . . . . . A A 19 ALA N . 30933 1 210 . 1 . 1 20 20 THR H H 1 8.248 0.000 . . . . . A A 20 THR H . 30933 1 211 . 1 . 1 20 20 THR HA H 1 4.959 0.000 . . . . . A A 20 THR HA . 30933 1 212 . 1 . 1 20 20 THR HB H 1 4.484 0.000 . . . . . A A 20 THR HB . 30933 1 213 . 1 . 1 20 20 THR HG21 H 1 1.287 0.002 . . . . . A A 20 THR HG21 . 30933 1 214 . 1 . 1 20 20 THR HG22 H 1 1.287 0.002 . . . . . A A 20 THR HG22 . 30933 1 215 . 1 . 1 20 20 THR HG23 H 1 1.287 0.002 . . . . . A A 20 THR HG23 . 30933 1 216 . 1 . 1 20 20 THR CA C 13 61.333 0.000 . . . . . A A 20 THR CA . 30933 1 217 . 1 . 1 20 20 THR CB C 13 70.373 0.000 . . . . . A A 20 THR CB . 30933 1 218 . 1 . 1 20 20 THR CG2 C 13 21.654 0.000 . . . . . A A 20 THR CG2 . 30933 1 219 . 1 . 1 20 20 THR N N 15 111.115 0.000 . . . . . A A 20 THR N . 30933 1 220 . 1 . 1 21 21 CYS H H 1 8.166 0.000 . . . . . A A 21 CYS H . 30933 1 221 . 1 . 1 21 21 CYS HA H 1 4.906 0.000 . . . . . A A 21 CYS HA . 30933 1 222 . 1 . 1 21 21 CYS HB2 H 1 3.287 0.004 . . . . . A A 21 CYS HB2 . 30933 1 223 . 1 . 1 21 21 CYS HB3 H 1 3.244 0.008 . . . . . A A 21 CYS HB3 . 30933 1 224 . 1 . 1 21 21 CYS CA C 13 54.798 0.000 . . . . . A A 21 CYS CA . 30933 1 225 . 1 . 1 21 21 CYS CB C 13 42.576 0.000 . . . . . A A 21 CYS CB . 30933 1 226 . 1 . 1 21 21 CYS N N 15 117.560 0.000 . . . . . A A 21 CYS N . 30933 1 227 . 1 . 1 22 22 GLY H H 1 8.289 0.000 . . . . . A A 22 GLY H . 30933 1 228 . 1 . 1 22 22 GLY HA2 H 1 3.778 0.000 . . . . . A A 22 GLY HA2 . 30933 1 229 . 1 . 1 22 22 GLY HA3 H 1 3.945 0.000 . . . . . A A 22 GLY HA3 . 30933 1 230 . 1 . 1 22 22 GLY CA C 13 45.156 0.000 . . . . . A A 22 GLY CA . 30933 1 231 . 1 . 1 22 22 GLY N N 15 109.367 0.000 . . . . . A A 22 GLY N . 30933 1 232 . 1 . 1 23 23 ILE H H 1 8.333 0.000 . . . . . A A 23 ILE H . 30933 1 233 . 1 . 1 23 23 ILE HA H 1 4.021 0.000 . . . . . A A 23 ILE HA . 30933 1 234 . 1 . 1 23 23 ILE HB H 1 1.873 0.001 . . . . . A A 23 ILE HB . 30933 1 235 . 1 . 1 23 23 ILE HG12 H 1 1.498 0.002 . . . . . A A 23 ILE HG12 . 30933 1 236 . 1 . 1 23 23 ILE HG13 H 1 1.169 0.002 . . . . . A A 23 ILE HG13 . 30933 1 237 . 1 . 1 23 23 ILE HG21 H 1 0.904 0.002 . . . . . A A 23 ILE HG21 . 30933 1 238 . 1 . 1 23 23 ILE HG22 H 1 0.904 0.002 . . . . . A A 23 ILE HG22 . 30933 1 239 . 1 . 1 23 23 ILE HG23 H 1 0.904 0.002 . . . . . A A 23 ILE HG23 . 30933 1 240 . 1 . 1 23 23 ILE HD11 H 1 0.849 0.001 . . . . . A A 23 ILE HD11 . 30933 1 241 . 1 . 1 23 23 ILE HD12 H 1 0.849 0.001 . . . . . A A 23 ILE HD12 . 30933 1 242 . 1 . 1 23 23 ILE HD13 H 1 0.849 0.001 . . . . . A A 23 ILE HD13 . 30933 1 243 . 1 . 1 23 23 ILE CA C 13 62.226 0.000 . . . . . A A 23 ILE CA . 30933 1 244 . 1 . 1 23 23 ILE CB C 13 36.683 0.000 . . . . . A A 23 ILE CB . 30933 1 245 . 1 . 1 23 23 ILE CG1 C 13 27.225 0.000 . . . . . A A 23 ILE CG1 . 30933 1 246 . 1 . 1 23 23 ILE CG2 C 13 17.397 0.000 . . . . . A A 23 ILE CG2 . 30933 1 247 . 1 . 1 23 23 ILE CD1 C 13 12.191 0.000 . . . . . A A 23 ILE CD1 . 30933 1 248 . 1 . 1 23 23 ILE N N 15 121.966 0.000 . . . . . A A 23 ILE N . 30933 1 249 . 1 . 1 24 24 ARG H H 1 8.540 0.000 . . . . . A A 24 ARG H . 30933 1 250 . 1 . 1 24 24 ARG HA H 1 3.991 0.000 . . . . . A A 24 ARG HA . 30933 1 251 . 1 . 1 24 24 ARG HB2 H 1 1.908 0.000 . . . . . A A 24 ARG HB2 . 30933 1 252 . 1 . 1 24 24 ARG HB3 H 1 1.908 0.000 . . . . . A A 24 ARG HB3 . 30933 1 253 . 1 . 1 24 24 ARG HG2 H 1 1.541 0.000 . . . . . A A 24 ARG HG2 . 30933 1 254 . 1 . 1 24 24 ARG HG3 H 1 1.541 0.000 . . . . . A A 24 ARG HG3 . 30933 1 255 . 1 . 1 24 24 ARG HD2 H 1 3.214 0.000 . . . . . A A 24 ARG HD2 . 30933 1 256 . 1 . 1 24 24 ARG HD3 H 1 3.161 0.005 . . . . . A A 24 ARG HD3 . 30933 1 257 . 1 . 1 24 24 ARG HE H 1 7.230 0.000 . . . . . A A 24 ARG HE . 30933 1 258 . 1 . 1 24 24 ARG CA C 13 57.351 0.000 . . . . . A A 24 ARG CA . 30933 1 259 . 1 . 1 24 24 ARG CB C 13 28.378 0.000 . . . . . A A 24 ARG CB . 30933 1 260 . 1 . 1 24 24 ARG CG C 13 27.780 0.000 . . . . . A A 24 ARG CG . 30933 1 261 . 1 . 1 24 24 ARG CD C 13 43.194 0.000 . . . . . A A 24 ARG CD . 30933 1 262 . 1 . 1 24 24 ARG N N 15 118.834 0.000 . . . . . A A 24 ARG N . 30933 1 263 . 1 . 1 25 25 PHE H H 1 7.837 0.000 . . . . . A A 25 PHE H . 30933 1 264 . 1 . 1 25 25 PHE HA H 1 5.121 0.004 . . . . . A A 25 PHE HA . 30933 1 265 . 1 . 1 25 25 PHE HB2 H 1 3.082 0.000 . . . . . A A 25 PHE HB2 . 30933 1 266 . 1 . 1 25 25 PHE HB3 H 1 2.725 0.003 . . . . . A A 25 PHE HB3 . 30933 1 267 . 1 . 1 25 25 PHE HD1 H 1 7.150 0.000 . . . . . A A 25 PHE HD1 . 30933 1 268 . 1 . 1 25 25 PHE HD2 H 1 7.150 0.000 . . . . . A A 25 PHE HD2 . 30933 1 269 . 1 . 1 25 25 PHE HE1 H 1 7.365 0.000 . . . . . A A 25 PHE HE1 . 30933 1 270 . 1 . 1 25 25 PHE HE2 H 1 7.365 0.000 . . . . . A A 25 PHE HE2 . 30933 1 271 . 1 . 1 25 25 PHE HZ H 1 7.332 0.000 . . . . . A A 25 PHE HZ . 30933 1 272 . 1 . 1 25 25 PHE CA C 13 55.995 0.000 . . . . . A A 25 PHE CA . 30933 1 273 . 1 . 1 25 25 PHE CB C 13 41.212 0.000 . . . . . A A 25 PHE CB . 30933 1 274 . 1 . 1 25 25 PHE N N 15 118.252 0.000 . . . . . A A 25 PHE N . 30933 1 275 . 1 . 1 26 26 LEU H H 1 9.353 0.000 . . . . . A A 26 LEU H . 30933 1 276 . 1 . 1 26 26 LEU HA H 1 4.710 0.000 . . . . . A A 26 LEU HA . 30933 1 277 . 1 . 1 26 26 LEU HB2 H 1 1.639 0.004 . . . . . A A 26 LEU HB2 . 30933 1 278 . 1 . 1 26 26 LEU HB3 H 1 1.596 0.007 . . . . . A A 26 LEU HB3 . 30933 1 279 . 1 . 1 26 26 LEU HG H 1 1.389 0.004 . . . . . A A 26 LEU HG . 30933 1 280 . 1 . 1 26 26 LEU HD11 H 1 0.838 0.002 . . . . . A A 26 LEU HD11 . 30933 1 281 . 1 . 1 26 26 LEU HD12 H 1 0.838 0.002 . . . . . A A 26 LEU HD12 . 30933 1 282 . 1 . 1 26 26 LEU HD13 H 1 0.838 0.002 . . . . . A A 26 LEU HD13 . 30933 1 283 . 1 . 1 26 26 LEU HD21 H 1 0.799 0.001 . . . . . A A 26 LEU HD21 . 30933 1 284 . 1 . 1 26 26 LEU HD22 H 1 0.799 0.001 . . . . . A A 26 LEU HD22 . 30933 1 285 . 1 . 1 26 26 LEU HD23 H 1 0.799 0.001 . . . . . A A 26 LEU HD23 . 30933 1 286 . 1 . 1 26 26 LEU CA C 13 53.927 0.000 . . . . . A A 26 LEU CA . 30933 1 287 . 1 . 1 26 26 LEU CB C 13 44.722 0.000 . . . . . A A 26 LEU CB . 30933 1 288 . 1 . 1 26 26 LEU CG C 13 26.884 0.000 . . . . . A A 26 LEU CG . 30933 1 289 . 1 . 1 26 26 LEU CD1 C 13 23.313 0.000 . . . . . A A 26 LEU CD1 . 30933 1 290 . 1 . 1 26 26 LEU CD2 C 13 25.201 0.000 . . . . . A A 26 LEU CD2 . 30933 1 291 . 1 . 1 26 26 LEU N N 15 123.531 0.000 . . . . . A A 26 LEU N . 30933 1 292 . 1 . 1 27 27 TYR H H 1 8.952 0.000 . . . . . A A 27 TYR H . 30933 1 293 . 1 . 1 27 27 TYR HA H 1 5.033 0.000 . . . . . A A 27 TYR HA . 30933 1 294 . 1 . 1 27 27 TYR HB2 H 1 2.968 0.003 . . . . . A A 27 TYR HB2 . 30933 1 295 . 1 . 1 27 27 TYR HB3 H 1 2.284 0.006 . . . . . A A 27 TYR HB3 . 30933 1 296 . 1 . 1 27 27 TYR HD1 H 1 6.890 0.000 . . . . . A A 27 TYR HD1 . 30933 1 297 . 1 . 1 27 27 TYR HD2 H 1 6.890 0.000 . . . . . A A 27 TYR HD2 . 30933 1 298 . 1 . 1 27 27 TYR HE1 H 1 6.674 0.000 . . . . . A A 27 TYR HE1 . 30933 1 299 . 1 . 1 27 27 TYR HE2 H 1 6.674 0.000 . . . . . A A 27 TYR HE2 . 30933 1 300 . 1 . 1 27 27 TYR CA C 13 57.403 0.000 . . . . . A A 27 TYR CA . 30933 1 301 . 1 . 1 27 27 TYR CB C 13 39.049 0.000 . . . . . A A 27 TYR CB . 30933 1 302 . 1 . 1 27 27 TYR N N 15 125.243 0.000 . . . . . A A 27 TYR N . 30933 1 303 . 1 . 1 28 28 CYS H H 1 9.050 0.000 . . . . . A A 28 CYS H . 30933 1 304 . 1 . 1 28 28 CYS HA H 1 5.049 0.000 . . . . . A A 28 CYS HA . 30933 1 305 . 1 . 1 28 28 CYS HB2 H 1 3.165 0.004 . . . . . A A 28 CYS HB2 . 30933 1 306 . 1 . 1 28 28 CYS HB3 H 1 2.983 0.000 . . . . . A A 28 CYS HB3 . 30933 1 307 . 1 . 1 28 28 CYS CA C 13 54.655 0.000 . . . . . A A 28 CYS CA . 30933 1 308 . 1 . 1 28 28 CYS CB C 13 43.439 0.000 . . . . . A A 28 CYS CB . 30933 1 309 . 1 . 1 28 28 CYS N N 15 128.083 0.000 . . . . . A A 28 CYS N . 30933 1 310 . 1 . 1 29 29 CYS H H 1 9.012 0.000 . . . . . A A 29 CYS H . 30933 1 311 . 1 . 1 29 29 CYS HA H 1 5.340 0.000 . . . . . A A 29 CYS HA . 30933 1 312 . 1 . 1 29 29 CYS HB2 H 1 3.093 0.004 . . . . . A A 29 CYS HB2 . 30933 1 313 . 1 . 1 29 29 CYS HB3 H 1 2.519 0.000 . . . . . A A 29 CYS HB3 . 30933 1 314 . 1 . 1 29 29 CYS CA C 13 51.783 0.000 . . . . . A A 29 CYS CA . 30933 1 315 . 1 . 1 29 29 CYS CB C 13 44.552 0.023 . . . . . A A 29 CYS CB . 30933 1 316 . 1 . 1 29 29 CYS N N 15 120.691 0.000 . . . . . A A 29 CYS N . 30933 1 317 . 1 . 1 30 30 PRO HA H 1 4.645 0.000 . . . . . A A 30 PRO HA . 30933 1 318 . 1 . 1 30 30 PRO HB2 H 1 2.475 0.002 . . . . . A A 30 PRO HB2 . 30933 1 319 . 1 . 1 30 30 PRO HB3 H 1 2.031 0.006 . . . . . A A 30 PRO HB3 . 30933 1 320 . 1 . 1 30 30 PRO HG2 H 1 2.252 0.004 . . . . . A A 30 PRO HG2 . 30933 1 321 . 1 . 1 30 30 PRO HG3 H 1 2.161 0.003 . . . . . A A 30 PRO HG3 . 30933 1 322 . 1 . 1 30 30 PRO HD2 H 1 3.995 0.004 . . . . . A A 30 PRO HD2 . 30933 1 323 . 1 . 1 30 30 PRO HD3 H 1 3.689 0.004 . . . . . A A 30 PRO HD3 . 30933 1 324 . 1 . 1 30 30 PRO CA C 13 63.348 0.000 . . . . . A A 30 PRO CA . 30933 1 325 . 1 . 1 30 30 PRO CB C 13 32.387 0.000 . . . . . A A 30 PRO CB . 30933 1 326 . 1 . 1 30 30 PRO CG C 13 27.880 0.000 . . . . . A A 30 PRO CG . 30933 1 327 . 1 . 1 30 30 PRO CD C 13 51.236 0.000 . . . . . A A 30 PRO CD . 30933 1 328 . 1 . 1 31 31 ARG H H 1 8.434 0.000 . . . . . A A 31 ARG H . 30933 1 329 . 1 . 1 31 31 ARG HA H 1 4.112 0.000 . . . . . A A 31 ARG HA . 30933 1 330 . 1 . 1 31 31 ARG HB2 H 1 1.792 0.002 . . . . . A A 31 ARG HB2 . 30933 1 331 . 1 . 1 31 31 ARG HB3 H 1 1.687 0.000 . . . . . A A 31 ARG HB3 . 30933 1 332 . 1 . 1 31 31 ARG HG2 H 1 1.564 0.002 . . . . . A A 31 ARG HG2 . 30933 1 333 . 1 . 1 31 31 ARG HG3 H 1 1.564 0.002 . . . . . A A 31 ARG HG3 . 30933 1 334 . 1 . 1 31 31 ARG HD2 H 1 3.152 0.001 . . . . . A A 31 ARG HD2 . 30933 1 335 . 1 . 1 31 31 ARG HD3 H 1 3.152 0.001 . . . . . A A 31 ARG HD3 . 30933 1 336 . 1 . 1 31 31 ARG HE H 1 7.217 0.001 . . . . . A A 31 ARG HE . 30933 1 337 . 1 . 1 31 31 ARG CA C 13 57.016 0.000 . . . . . A A 31 ARG CA . 30933 1 338 . 1 . 1 31 31 ARG CB C 13 30.747 0.000 . . . . . A A 31 ARG CB . 30933 1 339 . 1 . 1 31 31 ARG CG C 13 27.666 0.000 . . . . . A A 31 ARG CG . 30933 1 340 . 1 . 1 31 31 ARG CD C 13 43.252 0.000 . . . . . A A 31 ARG CD . 30933 1 341 . 1 . 1 31 31 ARG N N 15 121.856 0.000 . . . . . A A 31 ARG N . 30933 1 342 . 1 . 1 32 32 ARG H H 1 7.881 0.000 . . . . . A A 32 ARG H . 30933 1 343 . 1 . 1 32 32 ARG HA H 1 4.151 0.000 . . . . . A A 32 ARG HA . 30933 1 344 . 1 . 1 32 32 ARG HB2 H 1 1.833 0.002 . . . . . A A 32 ARG HB2 . 30933 1 345 . 1 . 1 32 32 ARG HB3 H 1 1.710 0.002 . . . . . A A 32 ARG HB3 . 30933 1 346 . 1 . 1 32 32 ARG HG2 H 1 1.565 0.002 . . . . . A A 32 ARG HG2 . 30933 1 347 . 1 . 1 32 32 ARG HG3 H 1 1.565 0.002 . . . . . A A 32 ARG HG3 . 30933 1 348 . 1 . 1 32 32 ARG HD2 H 1 3.197 0.001 . . . . . A A 32 ARG HD2 . 30933 1 349 . 1 . 1 32 32 ARG HD3 H 1 3.197 0.001 . . . . . A A 32 ARG HD3 . 30933 1 350 . 1 . 1 32 32 ARG HE H 1 7.217 0.000 . . . . . A A 32 ARG HE . 30933 1 351 . 1 . 1 32 32 ARG CA C 13 57.164 0.000 . . . . . A A 32 ARG CA . 30933 1 352 . 1 . 1 32 32 ARG CB C 13 31.658 0.000 . . . . . A A 32 ARG CB . 30933 1 353 . 1 . 1 32 32 ARG CG C 13 27.568 0.000 . . . . . A A 32 ARG CG . 30933 1 354 . 1 . 1 32 32 ARG CD C 13 43.263 0.000 . . . . . A A 32 ARG CD . 30933 1 stop_ save_