data_30525 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30525 _Entry.Title ; Solution NMR Structure of Engineered Cystine Knot Protein 2.5F ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-09-29 _Entry.Accession_date 2018-09-29 _Entry.Last_release_date 2018-10-18 _Entry.Original_release_date 2018-10-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30525 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 F. Cochran F. V. . . 30525 2 J. Cochran J. R. . . 30525 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Cystine Knot' . 30525 Knottin . 30525 'Protein Binding' . 30525 'Protein Engineering' . 30525 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30525 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 116 30525 '15N chemical shifts' 30 30525 '1H chemical shifts' 183 30525 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 . . 2019-09-24 . original BMRB . 30525 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6MM4 . 30525 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30525 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution NMR Structure of Engineered Cystine Knot Protein 2.5F ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be published' _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 F. Cochran F. V. . . 30525 1 2 J. Cochran J. R. . . 30525 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30525 _Assembly.ID 1 _Assembly.Name 'Engineered Cystine Knot Protein 2.5F' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30525 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 2 2 SG . 1 . 1 CYS 24 24 SG . . . . . . . . . . . . 30525 1 2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 26 26 SG . . . . . . . . . . . . 30525 1 3 disulfide single . 1 . 1 CYS 20 20 SG . 1 . 1 CYS 32 32 SG . . . . . . . . . . . . 30525 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30525 _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 ; GCPRPRGDNPPLTCSQDSDC LAGCVCGPNGFCG ; _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 33 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3297.683 _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 . 30525 1 2 . CYS . 30525 1 3 . PRO . 30525 1 4 . ARG . 30525 1 5 . PRO . 30525 1 6 . ARG . 30525 1 7 . GLY . 30525 1 8 . ASP . 30525 1 9 . ASN . 30525 1 10 . PRO . 30525 1 11 . PRO . 30525 1 12 . LEU . 30525 1 13 . THR . 30525 1 14 . CYS . 30525 1 15 . SER . 30525 1 16 . GLN . 30525 1 17 . ASP . 30525 1 18 . SER . 30525 1 19 . ASP . 30525 1 20 . CYS . 30525 1 21 . LEU . 30525 1 22 . ALA . 30525 1 23 . GLY . 30525 1 24 . CYS . 30525 1 25 . VAL . 30525 1 26 . CYS . 30525 1 27 . GLY . 30525 1 28 . PRO . 30525 1 29 . ASN . 30525 1 30 . GLY . 30525 1 31 . PHE . 30525 1 32 . CYS . 30525 1 33 . GLY . 30525 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 30525 1 . CYS 2 2 30525 1 . PRO 3 3 30525 1 . ARG 4 4 30525 1 . PRO 5 5 30525 1 . ARG 6 6 30525 1 . GLY 7 7 30525 1 . ASP 8 8 30525 1 . ASN 9 9 30525 1 . PRO 10 10 30525 1 . PRO 11 11 30525 1 . LEU 12 12 30525 1 . THR 13 13 30525 1 . CYS 14 14 30525 1 . SER 15 15 30525 1 . GLN 16 16 30525 1 . ASP 17 17 30525 1 . SER 18 18 30525 1 . ASP 19 19 30525 1 . CYS 20 20 30525 1 . LEU 21 21 30525 1 . ALA 22 22 30525 1 . GLY 23 23 30525 1 . CYS 24 24 30525 1 . VAL 25 25 30525 1 . CYS 26 26 30525 1 . GLY 27 27 30525 1 . PRO 28 28 30525 1 . ASN 29 29 30525 1 . GLY 30 30 30525 1 . PHE 31 31 30525 1 . CYS 32 32 30525 1 . GLY 33 33 30525 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 30525 _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 . 32630 . . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 30525 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 30525 _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 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30525 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30525 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '400 uM [U-13C; U-15N] 2.5F, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 2.5F '[U-13C; U-15N]' . . 1 $entity_1 . . 400 . . uM . . . . 30525 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30525 _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' 50 . mM 30525 1 pH 6.0 . pH 30525 1 pressure 1 . atm 30525 1 temperature 288 . K 30525 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30525 _Software.ID 1 _Software.Type . _Software.Name YASARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'YASARA Biosciences GmbH' . . 30525 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30525 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30525 _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' . . 30525 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 30525 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30525 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30525 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30525 3 . 'peak picking' 30525 3 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 30525 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30525 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNS _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 30525 _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 Varian VNMRS . 800 . . . 30525 1 2 NMR_spectrometer_2 Varian VNS . 600 . . . 30525 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 30525 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30525 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30525 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30525 1 4 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30525 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30525 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30525 1 7 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30525 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30525 1 9 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30525 1 10 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30525 1 11 GHNCO_LRA no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30525 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 30525 _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 0.00 external indirect 0.25145 . . . . . 30525 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.000 . . . . . 30525 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.101323 . . . . . 30525 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 30525 _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-15N HSQC' . . . 30525 1 2 '2D 1H-13C HSQC aliphatic' . . . 30525 1 3 '2D 1H-13C HSQC aromatic' . . . 30525 1 4 '3D C(CO)NH' . . . 30525 1 5 '3D HNCO' . . . 30525 1 6 '3D HNCACB' . . . 30525 1 7 '3D H(CCO)NH' . . . 30525 1 8 '3D 1H-15N NOESY' . . . 30525 1 9 '3D 1H-13C NOESY aliphatic' . . . 30525 1 10 '3D 1H-13C NOESY aromatic' . . . 30525 1 11 GHNCO_LRA . . . 30525 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 3.838 0.000 . 2 . . . . A 1 GLY HA2 . 30525 1 2 . 1 1 1 1 GLY HA3 H 1 3.744 0.000 . 2 . . . . A 1 GLY HA3 . 30525 1 3 . 1 1 1 1 GLY C C 13 168.999 0.000 . 1 . . . . A 1 GLY C . 30525 1 4 . 1 1 1 1 GLY CA C 13 43.186 0.000 . 1 . . . . A 1 GLY CA . 30525 1 5 . 1 1 2 2 CYS H H 1 8.798 0.000 . 1 . . . . A 2 CYS H . 30525 1 6 . 1 1 2 2 CYS HA H 1 4.890 0.000 . 1 . . . . A 2 CYS HA . 30525 1 7 . 1 1 2 2 CYS HB2 H 1 3.100 0.000 . 2 . . . . A 2 CYS HB2 . 30525 1 8 . 1 1 2 2 CYS HB3 H 1 2.850 0.000 . 2 . . . . A 2 CYS HB3 . 30525 1 9 . 1 1 2 2 CYS CA C 13 52.558 0.000 . 1 . . . . A 2 CYS CA . 30525 1 10 . 1 1 2 2 CYS CB C 13 41.086 0.000 . 1 . . . . A 2 CYS CB . 30525 1 11 . 1 1 2 2 CYS N N 15 121.036 0.000 . 1 . . . . A 2 CYS N . 30525 1 12 . 1 1 3 3 PRO HA H 1 4.333 0.000 . 1 . . . . A 3 PRO HA . 30525 1 13 . 1 1 3 3 PRO HB2 H 1 2.215 0.000 . 2 . . . . A 3 PRO HB2 . 30525 1 14 . 1 1 3 3 PRO HB3 H 1 1.800 0.000 . 2 . . . . A 3 PRO HB3 . 30525 1 15 . 1 1 3 3 PRO HG2 H 1 2.040 0.000 . 2 . . . . A 3 PRO HG2 . 30525 1 16 . 1 1 3 3 PRO HG3 H 1 1.965 0.000 . 2 . . . . A 3 PRO HG3 . 30525 1 17 . 1 1 3 3 PRO HD2 H 1 4.078 0.000 . 2 . . . . A 3 PRO HD2 . 30525 1 18 . 1 1 3 3 PRO HD3 H 1 3.715 0.000 . 2 . . . . A 3 PRO HD3 . 30525 1 19 . 1 1 3 3 PRO C C 13 175.783 0.000 . 1 . . . . A 3 PRO C . 30525 1 20 . 1 1 3 3 PRO CA C 13 63.048 0.000 . 1 . . . . A 3 PRO CA . 30525 1 21 . 1 1 3 3 PRO CB C 13 31.983 0.000 . 1 . . . . A 3 PRO CB . 30525 1 22 . 1 1 3 3 PRO CG C 13 27.598 0.000 . 1 . . . . A 3 PRO CG . 30525 1 23 . 1 1 3 3 PRO CD C 13 51.613 0.000 . 1 . . . . A 3 PRO CD . 30525 1 24 . 1 1 4 4 ARG H H 1 8.349 0.000 . 1 . . . . A 4 ARG H . 30525 1 25 . 1 1 4 4 ARG HA H 1 4.530 0.000 . 1 . . . . A 4 ARG HA . 30525 1 26 . 1 1 4 4 ARG HB2 H 1 1.800 0.000 . 2 . . . . A 4 ARG HB2 . 30525 1 27 . 1 1 4 4 ARG HB3 H 1 1.685 0.000 . 2 . . . . A 4 ARG HB3 . 30525 1 28 . 1 1 4 4 ARG HG2 H 1 1.716 0.000 . 1 . . . . A 4 ARG HG2 . 30525 1 29 . 1 1 4 4 ARG HG3 H 1 1.716 0.000 . 1 . . . . A 4 ARG HG3 . 30525 1 30 . 1 1 4 4 ARG HD2 H 1 3.193 0.000 . 1 . . . . A 4 ARG HD2 . 30525 1 31 . 1 1 4 4 ARG HD3 H 1 3.193 0.000 . 1 . . . . A 4 ARG HD3 . 30525 1 32 . 1 1 4 4 ARG CA C 13 53.752 0.000 . 1 . . . . A 4 ARG CA . 30525 1 33 . 1 1 4 4 ARG CB C 13 29.852 0.000 . 1 . . . . A 4 ARG CB . 30525 1 34 . 1 1 4 4 ARG CG C 13 26.780 0.000 . 1 . . . . A 4 ARG CG . 30525 1 35 . 1 1 4 4 ARG CD C 13 43.130 0.000 . 1 . . . . A 4 ARG CD . 30525 1 36 . 1 1 4 4 ARG N N 15 122.960 0.000 . 1 . . . . A 4 ARG N . 30525 1 37 . 1 1 5 5 PRO HA H 1 4.365 0.000 . 1 . . . . A 5 PRO HA . 30525 1 38 . 1 1 5 5 PRO HB2 H 1 2.189 0.000 . 1 . . . . A 5 PRO HB2 . 30525 1 39 . 1 1 5 5 PRO HB3 H 1 2.189 0.000 . 1 . . . . A 5 PRO HB3 . 30525 1 40 . 1 1 5 5 PRO HG2 H 1 1.901 0.000 . 1 . . . . A 5 PRO HG2 . 30525 1 41 . 1 1 5 5 PRO HG3 H 1 1.901 0.000 . 1 . . . . A 5 PRO HG3 . 30525 1 42 . 1 1 5 5 PRO HD2 H 1 3.867 0.000 . 2 . . . . A 5 PRO HD2 . 30525 1 43 . 1 1 5 5 PRO HD3 H 1 3.535 0.000 . 2 . . . . A 5 PRO HD3 . 30525 1 44 . 1 1 5 5 PRO C C 13 176.386 0.000 . 1 . . . . A 5 PRO C . 30525 1 45 . 1 1 5 5 PRO CA C 13 62.756 0.000 . 1 . . . . A 5 PRO CA . 30525 1 46 . 1 1 5 5 PRO CB C 13 32.462 0.000 . 1 . . . . A 5 PRO CB . 30525 1 47 . 1 1 5 5 PRO CG C 13 27.510 0.000 . 1 . . . . A 5 PRO CG . 30525 1 48 . 1 1 5 5 PRO CD C 13 50.602 0.000 . 1 . . . . A 5 PRO CD . 30525 1 49 . 1 1 6 6 ARG H H 1 8.508 0.000 . 1 . . . . A 6 ARG H . 30525 1 50 . 1 1 6 6 ARG HA H 1 4.294 0.000 . 1 . . . . A 6 ARG HA . 30525 1 51 . 1 1 6 6 ARG HB2 H 1 1.810 0.000 . 2 . . . . A 6 ARG HB2 . 30525 1 52 . 1 1 6 6 ARG HB3 H 1 1.730 0.000 . 2 . . . . A 6 ARG HB3 . 30525 1 53 . 1 1 6 6 ARG HG2 H 1 1.665 0.000 . 2 . . . . A 6 ARG HG2 . 30525 1 54 . 1 1 6 6 ARG HG3 H 1 1.604 0.000 . 2 . . . . A 6 ARG HG3 . 30525 1 55 . 1 1 6 6 ARG HD2 H 1 3.179 0.000 . 1 . . . . A 6 ARG HD2 . 30525 1 56 . 1 1 6 6 ARG HD3 H 1 3.179 0.000 . 1 . . . . A 6 ARG HD3 . 30525 1 57 . 1 1 6 6 ARG C C 13 177.180 0.000 . 1 . . . . A 6 ARG C . 30525 1 58 . 1 1 6 6 ARG CA C 13 55.826 0.001 . 1 . . . . A 6 ARG CA . 30525 1 59 . 1 1 6 6 ARG CB C 13 31.126 0.000 . 1 . . . . A 6 ARG CB . 30525 1 60 . 1 1 6 6 ARG CG C 13 27.095 0.000 . 1 . . . . A 6 ARG CG . 30525 1 61 . 1 1 6 6 ARG CD C 13 43.224 0.000 . 1 . . . . A 6 ARG CD . 30525 1 62 . 1 1 6 6 ARG N N 15 121.307 0.000 . 1 . . . . A 6 ARG N . 30525 1 63 . 1 1 7 7 GLY H H 1 8.559 0.000 . 1 . . . . A 7 GLY H . 30525 1 64 . 1 1 7 7 GLY HA2 H 1 3.912 0.000 . 2 . . . . A 7 GLY HA2 . 30525 1 65 . 1 1 7 7 GLY HA3 H 1 3.768 0.000 . 2 . . . . A 7 GLY HA3 . 30525 1 66 . 1 1 7 7 GLY C C 13 174.113 0.000 . 1 . . . . A 7 GLY C . 30525 1 67 . 1 1 7 7 GLY CA C 13 46.045 0.004 . 1 . . . . A 7 GLY CA . 30525 1 68 . 1 1 7 7 GLY N N 15 110.679 0.000 . 1 . . . . A 7 GLY N . 30525 1 69 . 1 1 8 8 ASP H H 1 8.467 0.000 . 1 . . . . A 8 ASP H . 30525 1 70 . 1 1 8 8 ASP HA H 1 4.600 0.000 . 1 . . . . A 8 ASP HA . 30525 1 71 . 1 1 8 8 ASP HB2 H 1 2.693 0.000 . 2 . . . . A 8 ASP HB2 . 30525 1 72 . 1 1 8 8 ASP HB3 H 1 2.586 0.000 . 2 . . . . A 8 ASP HB3 . 30525 1 73 . 1 1 8 8 ASP C C 13 175.771 0.000 . 1 . . . . A 8 ASP C . 30525 1 74 . 1 1 8 8 ASP CA C 13 53.742 0.001 . 1 . . . . A 8 ASP CA . 30525 1 75 . 1 1 8 8 ASP CB C 13 40.288 0.033 . 1 . . . . A 8 ASP CB . 30525 1 76 . 1 1 8 8 ASP N N 15 121.286 0.000 . 1 . . . . A 8 ASP N . 30525 1 77 . 1 1 9 9 ASN H H 1 7.924 0.000 . 1 . . . . A 9 ASN H . 30525 1 78 . 1 1 9 9 ASN HA H 1 4.840 0.000 . 1 . . . . A 9 ASN HA . 30525 1 79 . 1 1 9 9 ASN HB2 H 1 2.725 0.000 . 2 . . . . A 9 ASN HB2 . 30525 1 80 . 1 1 9 9 ASN HB3 H 1 2.669 0.000 . 2 . . . . A 9 ASN HB3 . 30525 1 81 . 1 1 9 9 ASN HD21 H 1 7.554 0.000 . 2 . . . . A 9 ASN HD21 . 30525 1 82 . 1 1 9 9 ASN HD22 H 1 6.959 0.000 . 2 . . . . A 9 ASN HD22 . 30525 1 83 . 1 1 9 9 ASN CA C 13 51.868 0.000 . 1 . . . . A 9 ASN CA . 30525 1 84 . 1 1 9 9 ASN CB C 13 38.803 0.000 . 1 . . . . A 9 ASN CB . 30525 1 85 . 1 1 9 9 ASN N N 15 119.512 0.000 . 1 . . . . A 9 ASN N . 30525 1 86 . 1 1 9 9 ASN ND2 N 15 113.545 0.000 . 1 . . . . A 9 ASN ND2 . 30525 1 87 . 1 1 10 10 PRO HA H 1 4.668 0.000 . 1 . . . . A 10 PRO HA . 30525 1 88 . 1 1 10 10 PRO HB2 H 1 2.257 0.000 . 2 . . . . A 10 PRO HB2 . 30525 1 89 . 1 1 10 10 PRO HB3 H 1 1.970 0.000 . 2 . . . . A 10 PRO HB3 . 30525 1 90 . 1 1 10 10 PRO HG2 H 1 2.005 0.000 . 1 . . . . A 10 PRO HG2 . 30525 1 91 . 1 1 10 10 PRO HG3 H 1 2.005 0.000 . 1 . . . . A 10 PRO HG3 . 30525 1 92 . 1 1 10 10 PRO HD2 H 1 3.771 0.008 . 2 . . . . A 10 PRO HD2 . 30525 1 93 . 1 1 10 10 PRO HD3 H 1 3.656 0.007 . 2 . . . . A 10 PRO HD3 . 30525 1 94 . 1 1 10 10 PRO CA C 13 61.374 0.000 . 1 . . . . A 10 PRO CA . 30525 1 95 . 1 1 10 10 PRO CB C 13 30.655 0.000 . 1 . . . . A 10 PRO CB . 30525 1 96 . 1 1 10 10 PRO CG C 13 27.100 0.000 . 1 . . . . A 10 PRO CG . 30525 1 97 . 1 1 10 10 PRO CD C 13 50.320 0.000 . 1 . . . . A 10 PRO CD . 30525 1 98 . 1 1 11 11 PRO HA H 1 4.378 0.000 . 1 . . . . A 11 PRO HA . 30525 1 99 . 1 1 11 11 PRO HB2 H 1 2.248 0.000 . 2 . . . . A 11 PRO HB2 . 30525 1 100 . 1 1 11 11 PRO HB3 H 1 1.888 0.000 . 2 . . . . A 11 PRO HB3 . 30525 1 101 . 1 1 11 11 PRO HG2 H 1 1.766 0.000 . 1 . . . . A 11 PRO HG2 . 30525 1 102 . 1 1 11 11 PRO HG3 H 1 1.766 0.000 . 1 . . . . A 11 PRO HG3 . 30525 1 103 . 1 1 11 11 PRO HD2 H 1 3.619 0.008 . 2 . . . . A 11 PRO HD2 . 30525 1 104 . 1 1 11 11 PRO HD3 H 1 3.379 0.007 . 2 . . . . A 11 PRO HD3 . 30525 1 105 . 1 1 11 11 PRO C C 13 175.856 0.000 . 1 . . . . A 11 PRO C . 30525 1 106 . 1 1 11 11 PRO CA C 13 62.334 0.000 . 1 . . . . A 11 PRO CA . 30525 1 107 . 1 1 11 11 PRO CB C 13 32.359 0.000 . 1 . . . . A 11 PRO CB . 30525 1 108 . 1 1 11 11 PRO CG C 13 27.210 0.000 . 1 . . . . A 11 PRO CG . 30525 1 109 . 1 1 11 11 PRO CD C 13 50.082 0.000 . 1 . . . . A 11 PRO CD . 30525 1 110 . 1 1 12 12 LEU H H 1 8.532 0.000 . 1 . . . . A 12 LEU H . 30525 1 111 . 1 1 12 12 LEU HA H 1 4.388 0.000 . 1 . . . . A 12 LEU HA . 30525 1 112 . 1 1 12 12 LEU HB2 H 1 1.632 0.000 . 2 . . . . A 12 LEU HB2 . 30525 1 113 . 1 1 12 12 LEU HB3 H 1 1.602 0.000 . 2 . . . . A 12 LEU HB3 . 30525 1 114 . 1 1 12 12 LEU HG H 1 1.782 0.000 . 1 . . . . A 12 LEU HG . 30525 1 115 . 1 1 12 12 LEU HD11 H 1 1.004 0.024 . 2 . . . . A 12 LEU HD11 . 30525 1 116 . 1 1 12 12 LEU HD12 H 1 1.004 0.024 . 2 . . . . A 12 LEU HD12 . 30525 1 117 . 1 1 12 12 LEU HD13 H 1 1.004 0.024 . 2 . . . . A 12 LEU HD13 . 30525 1 118 . 1 1 12 12 LEU HD21 H 1 0.963 0.024 . 2 . . . . A 12 LEU HD21 . 30525 1 119 . 1 1 12 12 LEU HD22 H 1 0.963 0.024 . 2 . . . . A 12 LEU HD22 . 30525 1 120 . 1 1 12 12 LEU HD23 H 1 0.963 0.024 . 2 . . . . A 12 LEU HD23 . 30525 1 121 . 1 1 12 12 LEU C C 13 177.038 0.000 . 1 . . . . A 12 LEU C . 30525 1 122 . 1 1 12 12 LEU CA C 13 55.066 0.001 . 1 . . . . A 12 LEU CA . 30525 1 123 . 1 1 12 12 LEU CB C 13 43.204 0.003 . 1 . . . . A 12 LEU CB . 30525 1 124 . 1 1 12 12 LEU CG C 13 26.872 0.000 . 1 . . . . A 12 LEU CG . 30525 1 125 . 1 1 12 12 LEU CD1 C 13 25.026 0.000 . 1 . . . . A 12 LEU CD1 . 30525 1 126 . 1 1 12 12 LEU CD2 C 13 23.660 0.000 . 1 . . . . A 12 LEU CD2 . 30525 1 127 . 1 1 12 12 LEU N N 15 122.318 0.000 . 1 . . . . A 12 LEU N . 30525 1 128 . 1 1 13 13 THR H H 1 7.875 0.000 . 1 . . . . A 13 THR H . 30525 1 129 . 1 1 13 13 THR HA H 1 4.620 0.000 . 1 . . . . A 13 THR HA . 30525 1 130 . 1 1 13 13 THR HB H 1 4.127 0.000 . 1 . . . . A 13 THR HB . 30525 1 131 . 1 1 13 13 THR HG21 H 1 1.068 0.000 . 1 . . . . A 13 THR HG21 . 30525 1 132 . 1 1 13 13 THR HG22 H 1 1.068 0.000 . 1 . . . . A 13 THR HG22 . 30525 1 133 . 1 1 13 13 THR HG23 H 1 1.068 0.000 . 1 . . . . A 13 THR HG23 . 30525 1 134 . 1 1 13 13 THR C C 13 173.759 0.000 . 1 . . . . A 13 THR C . 30525 1 135 . 1 1 13 13 THR CA C 13 61.119 0.003 . 1 . . . . A 13 THR CA . 30525 1 136 . 1 1 13 13 THR CB C 13 70.317 0.002 . 1 . . . . A 13 THR CB . 30525 1 137 . 1 1 13 13 THR CG2 C 13 22.526 0.000 . 1 . . . . A 13 THR CG2 . 30525 1 138 . 1 1 13 13 THR N N 15 113.973 0.000 . 1 . . . . A 13 THR N . 30525 1 139 . 1 1 14 14 CYS H H 1 8.117 0.000 . 1 . . . . A 14 CYS H . 30525 1 140 . 1 1 14 14 CYS HA H 1 4.910 0.000 . 1 . . . . A 14 CYS HA . 30525 1 141 . 1 1 14 14 CYS HB2 H 1 3.122 0.010 . 1 . . . . A 14 CYS HB2 . 30525 1 142 . 1 1 14 14 CYS HB3 H 1 3.186 0.009 . 1 . . . . A 14 CYS HB3 . 30525 1 143 . 1 1 14 14 CYS C C 13 172.859 0.000 . 1 . . . . A 14 CYS C . 30525 1 144 . 1 1 14 14 CYS CA C 13 53.976 0.004 . 1 . . . . A 14 CYS CA . 30525 1 145 . 1 1 14 14 CYS CB C 13 47.736 0.005 . 1 . . . . A 14 CYS CB . 30525 1 146 . 1 1 14 14 CYS N N 15 114.868 0.000 . 1 . . . . A 14 CYS N . 30525 1 147 . 1 1 15 15 SER H H 1 9.470 0.000 . 1 . . . . A 15 SER H . 30525 1 148 . 1 1 15 15 SER HA H 1 4.535 0.000 . 1 . . . . A 15 SER HA . 30525 1 149 . 1 1 15 15 SER HB2 H 1 3.833 0.000 . 1 . . . . A 15 SER HB2 . 30525 1 150 . 1 1 15 15 SER HB3 H 1 3.791 0.000 . 1 . . . . A 15 SER HB3 . 30525 1 151 . 1 1 15 15 SER C C 13 173.236 0.000 . 1 . . . . A 15 SER C . 30525 1 152 . 1 1 15 15 SER CA C 13 58.886 0.002 . 1 . . . . A 15 SER CA . 30525 1 153 . 1 1 15 15 SER CB C 13 65.024 0.009 . 1 . . . . A 15 SER CB . 30525 1 154 . 1 1 15 15 SER N N 15 113.677 0.000 . 1 . . . . A 15 SER N . 30525 1 155 . 1 1 16 16 GLN H H 1 8.038 0.000 . 1 . . . . A 16 GLN H . 30525 1 156 . 1 1 16 16 GLN HA H 1 4.741 0.000 . 1 . . . . A 16 GLN HA . 30525 1 157 . 1 1 16 16 GLN HB2 H 1 2.220 0.028 . 2 . . . . A 16 GLN HB2 . 30525 1 158 . 1 1 16 16 GLN HB3 H 1 2.016 0.028 . 2 . . . . A 16 GLN HB3 . 30525 1 159 . 1 1 16 16 GLN HG2 H 1 2.166 0.008 . 1 . . . . A 16 GLN HG2 . 30525 1 160 . 1 1 16 16 GLN HG3 H 1 2.166 0.008 . 1 . . . . A 16 GLN HG3 . 30525 1 161 . 1 1 16 16 GLN HE21 H 1 7.630 0.000 . 2 . . . . A 16 GLN HE21 . 30525 1 162 . 1 1 16 16 GLN HE22 H 1 6.701 0.000 . 2 . . . . A 16 GLN HE22 . 30525 1 163 . 1 1 16 16 GLN C C 13 176.326 0.000 . 1 . . . . A 16 GLN C . 30525 1 164 . 1 1 16 16 GLN CA C 13 53.858 0.004 . 1 . . . . A 16 GLN CA . 30525 1 165 . 1 1 16 16 GLN CB C 13 31.288 0.005 . 1 . . . . A 16 GLN CB . 30525 1 166 . 1 1 16 16 GLN CG C 13 31.964 0.000 . 1 . . . . A 16 GLN CG . 30525 1 167 . 1 1 16 16 GLN N N 15 118.459 0.000 . 1 . . . . A 16 GLN N . 30525 1 168 . 1 1 16 16 GLN NE2 N 15 112.724 0.000 . 1 . . . . A 16 GLN NE2 . 30525 1 169 . 1 1 17 17 ASP H H 1 9.161 0.000 . 1 . . . . A 17 ASP H . 30525 1 170 . 1 1 17 17 ASP HA H 1 4.094 0.000 . 1 . . . . A 17 ASP HA . 30525 1 171 . 1 1 17 17 ASP HB2 H 1 2.756 0.000 . 2 . . . . A 17 ASP HB2 . 30525 1 172 . 1 1 17 17 ASP HB3 H 1 2.661 0.000 . 2 . . . . A 17 ASP HB3 . 30525 1 173 . 1 1 17 17 ASP C C 13 178.387 0.000 . 1 . . . . A 17 ASP C . 30525 1 174 . 1 1 17 17 ASP CA C 13 58.969 0.043 . 1 . . . . A 17 ASP CA . 30525 1 175 . 1 1 17 17 ASP CB C 13 39.587 0.003 . 1 . . . . A 17 ASP CB . 30525 1 176 . 1 1 17 17 ASP N N 15 124.026 0.000 . 1 . . . . A 17 ASP N . 30525 1 177 . 1 1 18 18 SER H H 1 8.367 0.000 . 1 . . . . A 18 SER H . 30525 1 178 . 1 1 18 18 SER HA H 1 4.212 0.000 . 1 . . . . A 18 SER HA . 30525 1 179 . 1 1 18 18 SER HB2 H 1 4.071 0.000 . 2 . . . . A 18 SER HB2 . 30525 1 180 . 1 1 18 18 SER HB3 H 1 3.783 0.000 . 2 . . . . A 18 SER HB3 . 30525 1 181 . 1 1 18 18 SER C C 13 175.037 0.000 . 1 . . . . A 18 SER C . 30525 1 182 . 1 1 18 18 SER CA C 13 60.097 0.001 . 1 . . . . A 18 SER CA . 30525 1 183 . 1 1 18 18 SER CB C 13 62.115 0.025 . 1 . . . . A 18 SER CB . 30525 1 184 . 1 1 18 18 SER N N 15 112.078 0.000 . 1 . . . . A 18 SER N . 30525 1 185 . 1 1 19 19 ASP H H 1 7.657 0.000 . 1 . . . . A 19 ASP H . 30525 1 186 . 1 1 19 19 ASP HA H 1 4.560 0.000 . 1 . . . . A 19 ASP HA . 30525 1 187 . 1 1 19 19 ASP HB2 H 1 2.971 0.000 . 1 . . . . A 19 ASP HB2 . 30525 1 188 . 1 1 19 19 ASP HB3 H 1 2.971 0.000 . 1 . . . . A 19 ASP HB3 . 30525 1 189 . 1 1 19 19 ASP C C 13 176.265 0.000 . 1 . . . . A 19 ASP C . 30525 1 190 . 1 1 19 19 ASP CA C 13 56.046 0.035 . 1 . . . . A 19 ASP CA . 30525 1 191 . 1 1 19 19 ASP CB C 13 42.098 0.027 . 1 . . . . A 19 ASP CB . 30525 1 192 . 1 1 19 19 ASP N N 15 120.585 0.000 . 1 . . . . A 19 ASP N . 30525 1 193 . 1 1 20 20 CYS H H 1 7.844 0.000 . 1 . . . . A 20 CYS H . 30525 1 194 . 1 1 20 20 CYS HA H 1 4.850 0.000 . 1 . . . . A 20 CYS HA . 30525 1 195 . 1 1 20 20 CYS HB2 H 1 3.117 0.000 . 2 . . . . A 20 CYS HB2 . 30525 1 196 . 1 1 20 20 CYS HB3 H 1 2.760 0.000 . 2 . . . . A 20 CYS HB3 . 30525 1 197 . 1 1 20 20 CYS C C 13 174.575 0.000 . 1 . . . . A 20 CYS C . 30525 1 198 . 1 1 20 20 CYS CA C 13 52.205 0.003 . 1 . . . . A 20 CYS CA . 30525 1 199 . 1 1 20 20 CYS CB C 13 40.173 0.006 . 1 . . . . A 20 CYS CB . 30525 1 200 . 1 1 20 20 CYS N N 15 117.188 0.000 . 1 . . . . A 20 CYS N . 30525 1 201 . 1 1 21 21 LEU H H 1 8.358 0.000 . 1 . . . . A 21 LEU H . 30525 1 202 . 1 1 21 21 LEU HA H 1 4.179 0.000 . 1 . . . . A 21 LEU HA . 30525 1 203 . 1 1 21 21 LEU HB2 H 1 1.651 0.000 . 2 . . . . A 21 LEU HB2 . 30525 1 204 . 1 1 21 21 LEU HB3 H 1 1.482 0.000 . 2 . . . . A 21 LEU HB3 . 30525 1 205 . 1 1 21 21 LEU HG H 1 1.765 0.000 . 1 . . . . A 21 LEU HG . 30525 1 206 . 1 1 21 21 LEU HD11 H 1 0.892 0.024 . 2 . . . . A 21 LEU HD11 . 30525 1 207 . 1 1 21 21 LEU HD12 H 1 0.892 0.024 . 2 . . . . A 21 LEU HD12 . 30525 1 208 . 1 1 21 21 LEU HD13 H 1 0.892 0.024 . 2 . . . . A 21 LEU HD13 . 30525 1 209 . 1 1 21 21 LEU HD21 H 1 0.870 0.024 . 2 . . . . A 21 LEU HD21 . 30525 1 210 . 1 1 21 21 LEU HD22 H 1 0.870 0.024 . 2 . . . . A 21 LEU HD22 . 30525 1 211 . 1 1 21 21 LEU HD23 H 1 0.870 0.024 . 2 . . . . A 21 LEU HD23 . 30525 1 212 . 1 1 21 21 LEU C C 13 176.581 0.000 . 1 . . . . A 21 LEU C . 30525 1 213 . 1 1 21 21 LEU CA C 13 54.959 0.044 . 1 . . . . A 21 LEU CA . 30525 1 214 . 1 1 21 21 LEU CB C 13 42.454 0.003 . 1 . . . . A 21 LEU CB . 30525 1 215 . 1 1 21 21 LEU CG C 13 26.911 0.000 . 1 . . . . A 21 LEU CG . 30525 1 216 . 1 1 21 21 LEU CD1 C 13 25.414 0.000 . 1 . . . . A 21 LEU CD1 . 30525 1 217 . 1 1 21 21 LEU CD2 C 13 22.462 0.000 . 1 . . . . A 21 LEU CD2 . 30525 1 218 . 1 1 21 21 LEU N N 15 120.819 0.000 . 1 . . . . A 21 LEU N . 30525 1 219 . 1 1 22 22 ALA H H 1 8.078 0.000 . 1 . . . . A 22 ALA H . 30525 1 220 . 1 1 22 22 ALA HA H 1 4.047 0.000 . 1 . . . . A 22 ALA HA . 30525 1 221 . 1 1 22 22 ALA HB1 H 1 1.334 0.000 . 1 . . . . A 22 ALA HB1 . 30525 1 222 . 1 1 22 22 ALA HB2 H 1 1.334 0.000 . 1 . . . . A 22 ALA HB2 . 30525 1 223 . 1 1 22 22 ALA HB3 H 1 1.334 0.000 . 1 . . . . A 22 ALA HB3 . 30525 1 224 . 1 1 22 22 ALA C C 13 178.282 0.000 . 1 . . . . A 22 ALA C . 30525 1 225 . 1 1 22 22 ALA CA C 13 53.884 0.004 . 1 . . . . A 22 ALA CA . 30525 1 226 . 1 1 22 22 ALA CB C 13 18.096 0.008 . 1 . . . . A 22 ALA CB . 30525 1 227 . 1 1 22 22 ALA N N 15 121.532 0.000 . 1 . . . . A 22 ALA N . 30525 1 228 . 1 1 23 23 GLY H H 1 8.581 0.000 . 1 . . . . A 23 GLY H . 30525 1 229 . 1 1 23 23 GLY HA2 H 1 4.470 0.000 . 1 . . . . A 23 GLY HA2 . 30525 1 230 . 1 1 23 23 GLY HA3 H 1 3.508 0.000 . 1 . . . . A 23 GLY HA3 . 30525 1 231 . 1 1 23 23 GLY C C 13 174.305 0.000 . 1 . . . . A 23 GLY C . 30525 1 232 . 1 1 23 23 GLY CA C 13 44.496 0.006 . 1 . . . . A 23 GLY CA . 30525 1 233 . 1 1 23 23 GLY N N 15 110.212 0.000 . 1 . . . . A 23 GLY N . 30525 1 234 . 1 1 24 24 CYS H H 1 8.341 0.000 . 1 . . . . A 24 CYS H . 30525 1 235 . 1 1 24 24 CYS HA H 1 4.840 0.000 . 1 . . . . A 24 CYS HA . 30525 1 236 . 1 1 24 24 CYS HB2 H 1 3.504 0.000 . 1 . . . . A 24 CYS HB2 . 30525 1 237 . 1 1 24 24 CYS HB3 H 1 3.089 0.000 . 1 . . . . A 24 CYS HB3 . 30525 1 238 . 1 1 24 24 CYS C C 13 172.778 0.000 . 1 . . . . A 24 CYS C . 30525 1 239 . 1 1 24 24 CYS CA C 13 55.092 0.006 . 1 . . . . A 24 CYS CA . 30525 1 240 . 1 1 24 24 CYS CB C 13 46.231 0.006 . 1 . . . . A 24 CYS CB . 30525 1 241 . 1 1 24 24 CYS N N 15 119.067 0.000 . 1 . . . . A 24 CYS N . 30525 1 242 . 1 1 25 25 VAL H H 1 9.339 0.000 . 1 . . . . A 25 VAL H . 30525 1 243 . 1 1 25 25 VAL HA H 1 4.360 0.000 . 1 . . . . A 25 VAL HA . 30525 1 244 . 1 1 25 25 VAL HB H 1 2.110 0.000 . 1 . . . . A 25 VAL HB . 30525 1 245 . 1 1 25 25 VAL HG11 H 1 0.784 0.000 . 2 . . . . A 25 VAL HG11 . 30525 1 246 . 1 1 25 25 VAL HG12 H 1 0.784 0.000 . 2 . . . . A 25 VAL HG12 . 30525 1 247 . 1 1 25 25 VAL HG13 H 1 0.784 0.000 . 2 . . . . A 25 VAL HG13 . 30525 1 248 . 1 1 25 25 VAL HG21 H 1 0.738 0.000 . 2 . . . . A 25 VAL HG21 . 30525 1 249 . 1 1 25 25 VAL HG22 H 1 0.738 0.000 . 2 . . . . A 25 VAL HG22 . 30525 1 250 . 1 1 25 25 VAL HG23 H 1 0.738 0.000 . 2 . . . . A 25 VAL HG23 . 30525 1 251 . 1 1 25 25 VAL C C 13 175.246 0.000 . 1 . . . . A 25 VAL C . 30525 1 252 . 1 1 25 25 VAL CA C 13 59.418 0.019 . 1 . . . . A 25 VAL CA . 30525 1 253 . 1 1 25 25 VAL CB C 13 34.936 0.017 . 1 . . . . A 25 VAL CB . 30525 1 254 . 1 1 25 25 VAL CG1 C 13 21.585 0.001 . 1 . . . . A 25 VAL CG1 . 30525 1 255 . 1 1 25 25 VAL CG2 C 13 18.605 0.000 . 1 . . . . A 25 VAL CG2 . 30525 1 256 . 1 1 25 25 VAL N N 15 115.596 0.000 . 1 . . . . A 25 VAL N . 30525 1 257 . 1 1 26 26 CYS H H 1 9.338 0.000 . 1 . . . . A 26 CYS H . 30525 1 258 . 1 1 26 26 CYS HA H 1 4.810 0.000 . 1 . . . . A 26 CYS HA . 30525 1 259 . 1 1 26 26 CYS HB2 H 1 2.846 0.000 . 2 . . . . A 26 CYS HB2 . 30525 1 260 . 1 1 26 26 CYS HB3 H 1 2.414 0.000 . 2 . . . . A 26 CYS HB3 . 30525 1 261 . 1 1 26 26 CYS C C 13 174.966 0.000 . 1 . . . . A 26 CYS C . 30525 1 262 . 1 1 26 26 CYS CA C 13 55.262 0.015 . 1 . . . . A 26 CYS CA . 30525 1 263 . 1 1 26 26 CYS CB C 13 38.635 0.017 . 1 . . . . A 26 CYS CB . 30525 1 264 . 1 1 26 26 CYS N N 15 123.416 0.000 . 1 . . . . A 26 CYS N . 30525 1 265 . 1 1 27 27 GLY H H 1 8.296 0.000 . 1 . . . . A 27 GLY H . 30525 1 266 . 1 1 27 27 GLY HA2 H 1 4.120 0.000 . 1 . . . . A 27 GLY HA2 . 30525 1 267 . 1 1 27 27 GLY HA3 H 1 4.350 0.000 . 1 . . . . A 27 GLY HA3 . 30525 1 268 . 1 1 27 27 GLY CA C 13 45.377 0.000 . 1 . . . . A 27 GLY CA . 30525 1 269 . 1 1 27 27 GLY N N 15 117.828 0.000 . 1 . . . . A 27 GLY N . 30525 1 270 . 1 1 28 28 PRO HA H 1 4.359 0.000 . 1 . . . . A 28 PRO HA . 30525 1 271 . 1 1 28 28 PRO HB2 H 1 1.964 0.000 . 1 . . . . A 28 PRO HB2 . 30525 1 272 . 1 1 28 28 PRO HB3 H 1 2.318 0.000 . 1 . . . . A 28 PRO HB3 . 30525 1 273 . 1 1 28 28 PRO HG2 H 1 2.042 0.000 . 2 . . . . A 28 PRO HG2 . 30525 1 274 . 1 1 28 28 PRO HG3 H 1 1.965 0.000 . 2 . . . . A 28 PRO HG3 . 30525 1 275 . 1 1 28 28 PRO HD2 H 1 3.734 0.000 . 2 . . . . A 28 PRO HD2 . 30525 1 276 . 1 1 28 28 PRO HD3 H 1 3.659 0.000 . 2 . . . . A 28 PRO HD3 . 30525 1 277 . 1 1 28 28 PRO C C 13 176.696 0.000 . 1 . . . . A 28 PRO C . 30525 1 278 . 1 1 28 28 PRO CA C 13 64.422 0.000 . 1 . . . . A 28 PRO CA . 30525 1 279 . 1 1 28 28 PRO CB C 13 31.593 0.000 . 1 . . . . A 28 PRO CB . 30525 1 280 . 1 1 28 28 PRO CG C 13 27.133 0.000 . 1 . . . . A 28 PRO CG . 30525 1 281 . 1 1 28 28 PRO CD C 13 49.879 0.000 . 1 . . . . A 28 PRO CD . 30525 1 282 . 1 1 29 29 ASN H H 1 8.006 0.000 . 1 . . . . A 29 ASN H . 30525 1 283 . 1 1 29 29 ASN HA H 1 4.660 0.000 . 1 . . . . A 29 ASN HA . 30525 1 284 . 1 1 29 29 ASN HB2 H 1 3.075 0.000 . 2 . . . . A 29 ASN HB2 . 30525 1 285 . 1 1 29 29 ASN HB3 H 1 2.962 0.000 . 2 . . . . A 29 ASN HB3 . 30525 1 286 . 1 1 29 29 ASN HD21 H 1 7.704 0.000 . 2 . . . . A 29 ASN HD21 . 30525 1 287 . 1 1 29 29 ASN HD22 H 1 6.983 0.000 . 2 . . . . A 29 ASN HD22 . 30525 1 288 . 1 1 29 29 ASN C C 13 175.387 0.000 . 1 . . . . A 29 ASN C . 30525 1 289 . 1 1 29 29 ASN CA C 13 52.323 0.017 . 1 . . . . A 29 ASN CA . 30525 1 290 . 1 1 29 29 ASN CB C 13 37.738 0.016 . 1 . . . . A 29 ASN CB . 30525 1 291 . 1 1 29 29 ASN N N 15 114.044 0.000 . 1 . . . . A 29 ASN N . 30525 1 292 . 1 1 29 29 ASN ND2 N 15 111.625 0.000 . 1 . . . . A 29 ASN ND2 . 30525 1 293 . 1 1 30 30 GLY H H 1 8.183 0.000 . 1 . . . . A 30 GLY H . 30525 1 294 . 1 1 30 30 GLY HA2 H 1 3.831 0.000 . 2 . . . . A 30 GLY HA2 . 30525 1 295 . 1 1 30 30 GLY HA3 H 1 3.606 0.000 . 2 . . . . A 30 GLY HA3 . 30525 1 296 . 1 1 30 30 GLY C C 13 173.768 0.000 . 1 . . . . A 30 GLY C . 30525 1 297 . 1 1 30 30 GLY CA C 13 46.608 0.011 . 1 . . . . A 30 GLY CA . 30525 1 298 . 1 1 30 30 GLY N N 15 106.806 0.000 . 1 . . . . A 30 GLY N . 30525 1 299 . 1 1 31 31 PHE H H 1 7.064 0.000 . 1 . . . . A 31 PHE H . 30525 1 300 . 1 1 31 31 PHE HA H 1 5.339 0.000 . 1 . . . . A 31 PHE HA . 30525 1 301 . 1 1 31 31 PHE HB2 H 1 2.644 0.000 . 1 . . . . A 31 PHE HB2 . 30525 1 302 . 1 1 31 31 PHE HB3 H 1 2.952 0.000 . 1 . . . . A 31 PHE HB3 . 30525 1 303 . 1 1 31 31 PHE HD1 H 1 6.890 0.000 . 1 . . . . A 31 PHE HD1 . 30525 1 304 . 1 1 31 31 PHE HD2 H 1 6.890 0.000 . 1 . . . . A 31 PHE HD2 . 30525 1 305 . 1 1 31 31 PHE HE1 H 1 7.250 0.000 . 1 . . . . A 31 PHE HE1 . 30525 1 306 . 1 1 31 31 PHE HE2 H 1 7.250 0.000 . 1 . . . . A 31 PHE HE2 . 30525 1 307 . 1 1 31 31 PHE HZ H 1 7.226 0.000 . 1 . . . . A 31 PHE HZ . 30525 1 308 . 1 1 31 31 PHE C C 13 176.772 0.000 . 1 . . . . A 31 PHE C . 30525 1 309 . 1 1 31 31 PHE CA C 13 56.037 0.000 . 1 . . . . A 31 PHE CA . 30525 1 310 . 1 1 31 31 PHE CB C 13 42.332 0.000 . 1 . . . . A 31 PHE CB . 30525 1 311 . 1 1 31 31 PHE CD1 C 13 130.000 0.000 . 1 . . . . A 31 PHE CD1 . 30525 1 312 . 1 1 31 31 PHE CD2 C 13 130.000 0.000 . 1 . . . . A 31 PHE CD2 . 30525 1 313 . 1 1 31 31 PHE CE1 C 13 129.300 0.000 . 1 . . . . A 31 PHE CE1 . 30525 1 314 . 1 1 31 31 PHE CE2 C 13 129.300 0.000 . 1 . . . . A 31 PHE CE2 . 30525 1 315 . 1 1 31 31 PHE CZ C 13 127.583 0.000 . 1 . . . . A 31 PHE CZ . 30525 1 316 . 1 1 31 31 PHE N N 15 114.333 0.000 . 1 . . . . A 31 PHE N . 30525 1 317 . 1 1 32 32 CYS H H 1 8.805 0.000 . 1 . . . . A 32 CYS H . 30525 1 318 . 1 1 32 32 CYS HA H 1 5.042 0.000 . 1 . . . . A 32 CYS HA . 30525 1 319 . 1 1 32 32 CYS HB2 H 1 2.934 0.000 . 1 . . . . A 32 CYS HB2 . 30525 1 320 . 1 1 32 32 CYS HB3 H 1 2.934 0.000 . 1 . . . . A 32 CYS HB3 . 30525 1 321 . 1 1 32 32 CYS C C 13 175.847 0.000 . 1 . . . . A 32 CYS C . 30525 1 322 . 1 1 32 32 CYS CA C 13 55.572 0.000 . 1 . . . . A 32 CYS CA . 30525 1 323 . 1 1 32 32 CYS CB C 13 42.373 0.000 . 1 . . . . A 32 CYS CB . 30525 1 324 . 1 1 32 32 CYS N N 15 123.580 0.000 . 1 . . . . A 32 CYS N . 30525 1 325 . 1 1 33 33 GLY H H 1 9.171 0.000 . 1 . . . . A 33 GLY H . 30525 1 326 . 1 1 33 33 GLY HA2 H 1 4.120 0.000 . 2 . . . . A 33 GLY HA2 . 30525 1 327 . 1 1 33 33 GLY HA3 H 1 3.817 0.000 . 2 . . . . A 33 GLY HA3 . 30525 1 328 . 1 1 33 33 GLY CA C 13 47.848 0.000 . 1 . . . . A 33 GLY CA . 30525 1 329 . 1 1 33 33 GLY N N 15 117.484 0.000 . 1 . . . . A 33 GLY N . 30525 1 stop_ save_