data_25568 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25568 _Entry.Title ; Solution structure of VSTx1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-04-12 _Entry.Accession_date 2015-04-12 _Entry.Last_release_date 2016-02-29 _Entry.Original_release_date 2016-02-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Carus Lau . HY . . 25568 2 Glenn King . F. . . 25568 3 Mehdi Mobli . . . . 25568 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25568 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Peptide . 25568 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25568 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 154 25568 '15N chemical shifts' 39 25568 '1H chemical shifts' 240 25568 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 . . 2017-03-22 2015-04-12 update BMRB 'update entry citation' 25568 1 . . 2016-02-29 2015-04-12 original author 'original release' 25568 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1S6X 'Solution structure of VSTx1' 25568 PDB 2N1N 'BMRB Entry Tracking System' 25568 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25568 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27677715 _Citation.Full_citation . _Citation.Title ; Molecular basis of the interaction between gating modifier spider toxins and the voltage sensor of voltage-gated ion channels ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full . _Citation.Journal_volume 6 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 34333 _Citation.Page_last 34333 _Citation.Year 2016 _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 Carus Lau . H.Y. . . 25568 1 2 Glenn King . F. . . 25568 1 3 Mehdi Mobli . . . . 25568 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25568 _Assembly.ID 1 _Assembly.Name VSTx1 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 $entity A . yes native no no . . . 25568 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25568 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; SECGKFMWKCKNSNDCCKDL VCSSRWKWCVLASPF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 35 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4096.852 _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 . SER . 25568 1 2 . GLU . 25568 1 3 . CYS . 25568 1 4 . GLY . 25568 1 5 . LYS . 25568 1 6 . PHE . 25568 1 7 . MET . 25568 1 8 . TRP . 25568 1 9 . LYS . 25568 1 10 . CYS . 25568 1 11 . LYS . 25568 1 12 . ASN . 25568 1 13 . SER . 25568 1 14 . ASN . 25568 1 15 . ASP . 25568 1 16 . CYS . 25568 1 17 . CYS . 25568 1 18 . LYS . 25568 1 19 . ASP . 25568 1 20 . LEU . 25568 1 21 . VAL . 25568 1 22 . CYS . 25568 1 23 . SER . 25568 1 24 . SER . 25568 1 25 . ARG . 25568 1 26 . TRP . 25568 1 27 . LYS . 25568 1 28 . TRP . 25568 1 29 . CYS . 25568 1 30 . VAL . 25568 1 31 . LEU . 25568 1 32 . ALA . 25568 1 33 . SER . 25568 1 34 . PRO . 25568 1 35 . PHE . 25568 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 . SER 1 1 25568 1 . GLU 2 2 25568 1 . CYS 3 3 25568 1 . GLY 4 4 25568 1 . LYS 5 5 25568 1 . PHE 6 6 25568 1 . MET 7 7 25568 1 . TRP 8 8 25568 1 . LYS 9 9 25568 1 . CYS 10 10 25568 1 . LYS 11 11 25568 1 . ASN 12 12 25568 1 . SER 13 13 25568 1 . ASN 14 14 25568 1 . ASP 15 15 25568 1 . CYS 16 16 25568 1 . CYS 17 17 25568 1 . LYS 18 18 25568 1 . ASP 19 19 25568 1 . LEU 20 20 25568 1 . VAL 21 21 25568 1 . CYS 22 22 25568 1 . SER 23 23 25568 1 . SER 24 24 25568 1 . ARG 25 25 25568 1 . TRP 26 26 25568 1 . LYS 27 27 25568 1 . TRP 28 28 25568 1 . CYS 29 29 25568 1 . VAL 30 30 25568 1 . LEU 31 31 25568 1 . ALA 32 32 25568 1 . SER 33 33 25568 1 . PRO 34 34 25568 1 . PHE 35 35 25568 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 25568 _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 . 432528 organism . 'Grammostola rosea' Spiders . . Eukaryota Metazoa Grammostola rosea . . . . . . . . . . . . 'Spider venom peptide -theraphotoxin-Gr3a' 25568 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 25568 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pLIC . . . 25568 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25568 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'sodium acetate' 'natural abundance' . . . . . . 20 . . mM . . . . 25568 1 2 entity '[U-99% 13C; U-99% 15N]' . . 1 $entity . . 1.7 . . mM . . . . 25568 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25568 1 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25568 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 25568 _Sample_condition_list.ID 1 _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 . M 25568 1 pH 5 . pH 25568 1 pressure 1 . atm 25568 1 temperature 298 . K 25568 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25568 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25568 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25568 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 25568 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 25568 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 25568 2 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 25568 _Software.ID 3 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 25568 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25568 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25568 _Software.ID 4 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25568 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25568 4 stop_ save_ save_Rowland_NMR_Toolkit _Software.Sf_category software _Software.Sf_framecode Rowland_NMR_Toolkit _Software.Entry_ID 25568 _Software.ID 5 _Software.Name Rowland_NMR_Toolkit _Software.Version 3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Jeffrey C. Hoch * Alan S. Stern' 'University of Connecticut Health CenteR, CT, USA' hoch@uchc.edu 25568 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25568 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25568 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Equipped with cryogenically cooled probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 25568 _NMR_spectrometer_list.ID 1 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 spectrometer_1 Bruker Avance . 900 'Equipped with cryogenically cooled probe' . . 25568 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 25568 _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 $spectrometer_1 . . . . . . . . . . . . . . . . 25568 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25568 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25568 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25568 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25568 1 6 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25568 1 7 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25568 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25568 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.773 internal indirect 0.251449530 . . . . . 25568 1 H 1 water protons . . . . ppm 4.773 internal direct 1 . . . . . 25568 1 N 15 water protons . . . . ppm 4.773 internal indirect 0.101329118 . . . . . 25568 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25568 _Assigned_chem_shift_list.ID 1 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.03 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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 4 '3D HNCO' . . . 25568 1 5 '3D 1H-15N NOESY' . . . 25568 1 6 '2D 1H-13C HSQC aliphatic' . . . 25568 1 7 '2D 1H-13C HSQC aromatic' . . . 25568 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.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 SER HA H 1 4.183 0.03 . 1 . . . A 1 SER HA . 25568 1 2 . 1 1 1 1 SER HB2 H 1 4.017 0.03 . 2 . . . A 1 SER HB2 . 25568 1 3 . 1 1 1 1 SER HB3 H 1 3.957 0.03 . 2 . . . A 1 SER HB3 . 25568 1 4 . 1 1 1 1 SER C C 13 168.928 0.3 . 1 . . . A 1 SER C . 25568 1 5 . 1 1 1 1 SER CA C 13 57.390 0.3 . 1 . . . A 1 SER CA . 25568 1 6 . 1 1 1 1 SER CB C 13 63.065 0.3 . 1 . . . A 1 SER CB . 25568 1 7 . 1 1 2 2 GLU H H 1 8.802 0.03 . 1 . . . A 2 GLU H . 25568 1 8 . 1 1 2 2 GLU HA H 1 4.501 0.03 . 1 . . . A 2 GLU HA . 25568 1 9 . 1 1 2 2 GLU HB2 H 1 2.128 0.03 . 2 . . . A 2 GLU HB2 . 25568 1 10 . 1 1 2 2 GLU HB3 H 1 2.019 0.03 . 2 . . . A 2 GLU HB3 . 25568 1 11 . 1 1 2 2 GLU HG2 H 1 2.362 0.03 . 2 . . . A 2 GLU HG2 . 25568 1 12 . 1 1 2 2 GLU HG3 H 1 2.362 0.03 . 2 . . . A 2 GLU HG3 . 25568 1 13 . 1 1 2 2 GLU C C 13 173.747 0.3 . 1 . . . A 2 GLU C . 25568 1 14 . 1 1 2 2 GLU CA C 13 56.086 0.3 . 1 . . . A 2 GLU CA . 25568 1 15 . 1 1 2 2 GLU CB C 13 30.592 0.3 . 1 . . . A 2 GLU CB . 25568 1 16 . 1 1 2 2 GLU CG C 13 35.515 0.3 . 1 . . . A 2 GLU CG . 25568 1 17 . 1 1 2 2 GLU N N 15 121.648 0.2 . 1 . . . A 2 GLU N . 25568 1 18 . 1 1 3 3 CYS H H 1 8.252 0.03 . 1 . . . A 3 CYS H . 25568 1 19 . 1 1 3 3 CYS HA H 1 4.568 0.03 . 1 . . . A 3 CYS HA . 25568 1 20 . 1 1 3 3 CYS HB2 H 1 2.821 0.03 . 2 . . . A 3 CYS HB2 . 25568 1 21 . 1 1 3 3 CYS HB3 H 1 3.073 0.03 . 2 . . . A 3 CYS HB3 . 25568 1 22 . 1 1 3 3 CYS C C 13 171.833 0.3 . 1 . . . A 3 CYS C . 25568 1 23 . 1 1 3 3 CYS CA C 13 54.337 0.3 . 1 . . . A 3 CYS CA . 25568 1 24 . 1 1 3 3 CYS CB C 13 41.809 0.3 . 1 . . . A 3 CYS CB . 25568 1 25 . 1 1 3 3 CYS N N 15 119.267 0.2 . 1 . . . A 3 CYS N . 25568 1 26 . 1 1 4 4 GLY H H 1 8.642 0.03 . 1 . . . A 4 GLY H . 25568 1 27 . 1 1 4 4 GLY HA2 H 1 3.886 0.03 . 2 . . . A 4 GLY HA2 . 25568 1 28 . 1 1 4 4 GLY HA3 H 1 3.886 0.03 . 2 . . . A 4 GLY HA3 . 25568 1 29 . 1 1 4 4 GLY CA C 13 46.766 0.3 . 1 . . . A 4 GLY CA . 25568 1 30 . 1 1 4 4 GLY N N 15 107.188 0.2 . 1 . . . A 4 GLY N . 25568 1 31 . 1 1 5 5 LYS H H 1 5.250 0.03 . 1 . . . A 5 LYS H . 25568 1 32 . 1 1 5 5 LYS HA H 1 3.978 0.03 . 1 . . . A 5 LYS HA . 25568 1 33 . 1 1 5 5 LYS HB2 H 1 0.506 0.03 . 2 . . . A 5 LYS HB2 . 25568 1 34 . 1 1 5 5 LYS HB3 H 1 1.740 0.03 . 2 . . . A 5 LYS HB3 . 25568 1 35 . 1 1 5 5 LYS HG2 H 1 0.936 0.03 . 2 . . . A 5 LYS HG2 . 25568 1 36 . 1 1 5 5 LYS HG3 H 1 0.786 0.03 . 2 . . . A 5 LYS HG3 . 25568 1 37 . 1 1 5 5 LYS HD2 H 1 1.410 0.03 . 2 . . . A 5 LYS HD2 . 25568 1 38 . 1 1 5 5 LYS HD3 H 1 1.352 0.03 . 2 . . . A 5 LYS HD3 . 25568 1 39 . 1 1 5 5 LYS HE2 H 1 2.860 0.03 . 2 . . . A 5 LYS HE2 . 25568 1 40 . 1 1 5 5 LYS HE3 H 1 2.799 0.03 . 2 . . . A 5 LYS HE3 . 25568 1 41 . 1 1 5 5 LYS C C 13 172.710 0.3 . 1 . . . A 5 LYS C . 25568 1 42 . 1 1 5 5 LYS CA C 13 54.483 0.3 . 1 . . . A 5 LYS CA . 25568 1 43 . 1 1 5 5 LYS CB C 13 32.688 0.3 . 1 . . . A 5 LYS CB . 25568 1 44 . 1 1 5 5 LYS CG C 13 25.423 0.3 . 1 . . . A 5 LYS CG . 25568 1 45 . 1 1 5 5 LYS CD C 13 29.281 0.3 . 1 . . . A 5 LYS CD . 25568 1 46 . 1 1 5 5 LYS CE C 13 42.216 0.3 . 1 . . . A 5 LYS CE . 25568 1 47 . 1 1 5 5 LYS N N 15 124.281 0.2 . 1 . . . A 5 LYS N . 25568 1 48 . 1 1 6 6 PHE H H 1 8.141 0.03 . 1 . . . A 6 PHE H . 25568 1 49 . 1 1 6 6 PHE HA H 1 4.077 0.03 . 1 . . . A 6 PHE HA . 25568 1 50 . 1 1 6 6 PHE HB2 H 1 3.104 0.03 . 2 . . . A 6 PHE HB2 . 25568 1 51 . 1 1 6 6 PHE HB3 H 1 2.771 0.03 . 2 . . . A 6 PHE HB3 . 25568 1 52 . 1 1 6 6 PHE HD1 H 1 7.281 0.03 . 3 . . . A 6 PHE HD1 . 25568 1 53 . 1 1 6 6 PHE HD2 H 1 7.281 0.03 . 3 . . . A 6 PHE HD2 . 25568 1 54 . 1 1 6 6 PHE HE1 H 1 7.470 0.03 . 3 . . . A 6 PHE HE1 . 25568 1 55 . 1 1 6 6 PHE HE2 H 1 7.470 0.03 . 3 . . . A 6 PHE HE2 . 25568 1 56 . 1 1 6 6 PHE HZ H 1 7.326 0.03 . 1 . . . A 6 PHE HZ . 25568 1 57 . 1 1 6 6 PHE C C 13 174.609 0.3 . 1 . . . A 6 PHE C . 25568 1 58 . 1 1 6 6 PHE CA C 13 59.363 0.3 . 1 . . . A 6 PHE CA . 25568 1 59 . 1 1 6 6 PHE CB C 13 38.968 0.3 . 1 . . . A 6 PHE CB . 25568 1 60 . 1 1 6 6 PHE CD1 C 13 131.744 0.3 . 3 . . . A 6 PHE CD1 . 25568 1 61 . 1 1 6 6 PHE CE1 C 13 131.545 0.3 . 3 . . . A 6 PHE CE1 . 25568 1 62 . 1 1 6 6 PHE CZ C 13 130.000 0.3 . 1 . . . A 6 PHE CZ . 25568 1 63 . 1 1 6 6 PHE N N 15 119.437 0.2 . 1 . . . A 6 PHE N . 25568 1 64 . 1 1 7 7 MET H H 1 9.152 0.03 . 1 . . . A 7 MET H . 25568 1 65 . 1 1 7 7 MET HA H 1 2.968 0.03 . 1 . . . A 7 MET HA . 25568 1 66 . 1 1 7 7 MET HB2 H 1 1.630 0.03 . 2 . . . A 7 MET HB2 . 25568 1 67 . 1 1 7 7 MET HB3 H 1 1.450 0.03 . 2 . . . A 7 MET HB3 . 25568 1 68 . 1 1 7 7 MET HG2 H 1 0.288 0.03 . 2 . . . A 7 MET HG2 . 25568 1 69 . 1 1 7 7 MET HG3 H 1 0.654 0.03 . 2 . . . A 7 MET HG3 . 25568 1 70 . 1 1 7 7 MET HE1 H 1 1.131 0.03 . 1 . . . A 7 MET HE1 . 25568 1 71 . 1 1 7 7 MET HE2 H 1 1.131 0.03 . 1 . . . A 7 MET HE2 . 25568 1 72 . 1 1 7 7 MET HE3 H 1 1.131 0.03 . 1 . . . A 7 MET HE3 . 25568 1 73 . 1 1 7 7 MET C C 13 174.035 0.3 . 1 . . . A 7 MET C . 25568 1 74 . 1 1 7 7 MET CA C 13 58.125 0.3 . 1 . . . A 7 MET CA . 25568 1 75 . 1 1 7 7 MET CB C 13 29.062 0.3 . 1 . . . A 7 MET CB . 25568 1 76 . 1 1 7 7 MET CG C 13 31.668 0.3 . 1 . . . A 7 MET CG . 25568 1 77 . 1 1 7 7 MET CE C 13 15.688 0.3 . 1 . . . A 7 MET CE . 25568 1 78 . 1 1 7 7 MET N N 15 118.789 0.2 . 1 . . . A 7 MET N . 25568 1 79 . 1 1 8 8 TRP H H 1 8.796 0.03 . 1 . . . A 8 TRP H . 25568 1 80 . 1 1 8 8 TRP HA H 1 4.626 0.03 . 1 . . . A 8 TRP HA . 25568 1 81 . 1 1 8 8 TRP HB2 H 1 3.309 0.03 . 2 . . . A 8 TRP HB2 . 25568 1 82 . 1 1 8 8 TRP HB3 H 1 3.410 0.03 . 2 . . . A 8 TRP HB3 . 25568 1 83 . 1 1 8 8 TRP HD1 H 1 7.098 0.03 . 1 . . . A 8 TRP HD1 . 25568 1 84 . 1 1 8 8 TRP HE1 H 1 10.343 0.03 . 1 . . . A 8 TRP HE1 . 25568 1 85 . 1 1 8 8 TRP HE3 H 1 7.854 0.03 . 1 . . . A 8 TRP HE3 . 25568 1 86 . 1 1 8 8 TRP HZ2 H 1 7.549 0.03 . 1 . . . A 8 TRP HZ2 . 25568 1 87 . 1 1 8 8 TRP HZ3 H 1 7.170 0.03 . 1 . . . A 8 TRP HZ3 . 25568 1 88 . 1 1 8 8 TRP HH2 H 1 7.296 0.03 . 1 . . . A 8 TRP HH2 . 25568 1 89 . 1 1 8 8 TRP C C 13 174.497 0.3 . 1 . . . A 8 TRP C . 25568 1 90 . 1 1 8 8 TRP CA C 13 57.397 0.3 . 1 . . . A 8 TRP CA . 25568 1 91 . 1 1 8 8 TRP CB C 13 28.697 0.3 . 1 . . . A 8 TRP CB . 25568 1 92 . 1 1 8 8 TRP CD1 C 13 126.332 0.3 . 1 . . . A 8 TRP CD1 . 25568 1 93 . 1 1 8 8 TRP CE3 C 13 121.196 0.3 . 1 . . . A 8 TRP CE3 . 25568 1 94 . 1 1 8 8 TRP CZ2 C 13 114.752 0.3 . 1 . . . A 8 TRP CZ2 . 25568 1 95 . 1 1 8 8 TRP CZ3 C 13 122.740 0.3 . 1 . . . A 8 TRP CZ3 . 25568 1 96 . 1 1 8 8 TRP CH2 C 13 125.285 0.3 . 1 . . . A 8 TRP CH2 . 25568 1 97 . 1 1 8 8 TRP N N 15 122.588 0.2 . 1 . . . A 8 TRP N . 25568 1 98 . 1 1 8 8 TRP NE1 N 15 130.578 0.2 . 1 . . . A 8 TRP NE1 . 25568 1 99 . 1 1 9 9 LYS H H 1 8.289 0.03 . 1 . . . A 9 LYS H . 25568 1 100 . 1 1 9 9 LYS HA H 1 4.639 0.03 . 1 . . . A 9 LYS HA . 25568 1 101 . 1 1 9 9 LYS HB2 H 1 1.847 0.03 . 2 . . . A 9 LYS HB2 . 25568 1 102 . 1 1 9 9 LYS HB3 H 1 1.918 0.03 . 2 . . . A 9 LYS HB3 . 25568 1 103 . 1 1 9 9 LYS HG2 H 1 1.657 0.03 . 2 . . . A 9 LYS HG2 . 25568 1 104 . 1 1 9 9 LYS HG3 H 1 1.605 0.03 . 2 . . . A 9 LYS HG3 . 25568 1 105 . 1 1 9 9 LYS HD2 H 1 1.801 0.03 . 2 . . . A 9 LYS HD2 . 25568 1 106 . 1 1 9 9 LYS HD3 H 1 1.801 0.03 . 2 . . . A 9 LYS HD3 . 25568 1 107 . 1 1 9 9 LYS HE2 H 1 3.097 0.03 . 2 . . . A 9 LYS HE2 . 25568 1 108 . 1 1 9 9 LYS HE3 H 1 3.097 0.03 . 2 . . . A 9 LYS HE3 . 25568 1 109 . 1 1 9 9 LYS C C 13 173.588 0.3 . 1 . . . A 9 LYS C . 25568 1 110 . 1 1 9 9 LYS CA C 13 57.251 0.3 . 1 . . . A 9 LYS CA . 25568 1 111 . 1 1 9 9 LYS CB C 13 32.559 0.3 . 1 . . . A 9 LYS CB . 25568 1 112 . 1 1 9 9 LYS CG C 13 24.739 0.3 . 1 . . . A 9 LYS CG . 25568 1 113 . 1 1 9 9 LYS CD C 13 28.893 0.3 . 1 . . . A 9 LYS CD . 25568 1 114 . 1 1 9 9 LYS CE C 13 42.073 0.3 . 1 . . . A 9 LYS CE . 25568 1 115 . 1 1 9 9 LYS N N 15 121.982 0.2 . 1 . . . A 9 LYS N . 25568 1 116 . 1 1 10 10 CYS H H 1 8.131 0.03 . 1 . . . A 10 CYS H . 25568 1 117 . 1 1 10 10 CYS HA H 1 5.000 0.03 . 1 . . . A 10 CYS HA . 25568 1 118 . 1 1 10 10 CYS HB2 H 1 3.274 0.03 . 2 . . . A 10 CYS HB2 . 25568 1 119 . 1 1 10 10 CYS HB3 H 1 3.274 0.03 . 2 . . . A 10 CYS HB3 . 25568 1 120 . 1 1 10 10 CYS C C 13 170.732 0.3 . 1 . . . A 10 CYS C . 25568 1 121 . 1 1 10 10 CYS CA C 13 53.609 0.3 . 1 . . . A 10 CYS CA . 25568 1 122 . 1 1 10 10 CYS CB C 13 47.345 0.3 . 1 . . . A 10 CYS CB . 25568 1 123 . 1 1 10 10 CYS N N 15 115.637 0.2 . 1 . . . A 10 CYS N . 25568 1 124 . 1 1 11 11 LYS H H 1 9.543 0.03 . 1 . . . A 11 LYS H . 25568 1 125 . 1 1 11 11 LYS HA H 1 4.429 0.03 . 1 . . . A 11 LYS HA . 25568 1 126 . 1 1 11 11 LYS HB2 H 1 1.860 0.03 . 2 . . . A 11 LYS HB2 . 25568 1 127 . 1 1 11 11 LYS HB3 H 1 1.860 0.03 . 2 . . . A 11 LYS HB3 . 25568 1 128 . 1 1 11 11 LYS HG2 H 1 1.489 0.03 . 2 . . . A 11 LYS HG2 . 25568 1 129 . 1 1 11 11 LYS HG3 H 1 1.417 0.03 . 2 . . . A 11 LYS HG3 . 25568 1 130 . 1 1 11 11 LYS HD2 H 1 1.715 0.03 . 2 . . . A 11 LYS HD2 . 25568 1 131 . 1 1 11 11 LYS HD3 H 1 1.715 0.03 . 2 . . . A 11 LYS HD3 . 25568 1 132 . 1 1 11 11 LYS HE2 H 1 3.003 0.03 . 2 . . . A 11 LYS HE2 . 25568 1 133 . 1 1 11 11 LYS HE3 H 1 3.003 0.03 . 2 . . . A 11 LYS HE3 . 25568 1 134 . 1 1 11 11 LYS C C 13 174.737 0.3 . 1 . . . A 11 LYS C . 25568 1 135 . 1 1 11 11 LYS CA C 13 57.470 0.3 . 1 . . . A 11 LYS CA . 25568 1 136 . 1 1 11 11 LYS CB C 13 34.015 0.3 . 1 . . . A 11 LYS CB . 25568 1 137 . 1 1 11 11 LYS CG C 13 24.994 0.3 . 1 . . . A 11 LYS CG . 25568 1 138 . 1 1 11 11 LYS CD C 13 29.071 0.3 . 1 . . . A 11 LYS CD . 25568 1 139 . 1 1 11 11 LYS CE C 13 41.886 0.3 . 1 . . . A 11 LYS CE . 25568 1 140 . 1 1 11 11 LYS N N 15 119.567 0.2 . 1 . . . A 11 LYS N . 25568 1 141 . 1 1 12 12 ASN H H 1 8.125 0.03 . 1 . . . A 12 ASN H . 25568 1 142 . 1 1 12 12 ASN HA H 1 4.723 0.03 . 1 . . . A 12 ASN HA . 25568 1 143 . 1 1 12 12 ASN HB2 H 1 3.004 0.03 . 2 . . . A 12 ASN HB2 . 25568 1 144 . 1 1 12 12 ASN HB3 H 1 2.962 0.03 . 2 . . . A 12 ASN HB3 . 25568 1 145 . 1 1 12 12 ASN HD21 H 1 7.715 0.03 . 2 . . . A 12 ASN HD21 . 25568 1 146 . 1 1 12 12 ASN HD22 H 1 6.959 0.03 . 2 . . . A 12 ASN HD22 . 25568 1 147 . 1 1 12 12 ASN C C 13 174.896 0.3 . 1 . . . A 12 ASN C . 25568 1 148 . 1 1 12 12 ASN CA C 13 52.079 0.3 . 1 . . . A 12 ASN CA . 25568 1 149 . 1 1 12 12 ASN CB C 13 40.935 0.3 . 1 . . . A 12 ASN CB . 25568 1 150 . 1 1 12 12 ASN N N 15 115.051 0.2 . 1 . . . A 12 ASN N . 25568 1 151 . 1 1 12 12 ASN ND2 N 15 114.531 0.2 . 1 . . . A 12 ASN ND2 . 25568 1 152 . 1 1 13 13 SER H H 1 9.317 0.03 . 1 . . . A 13 SER H . 25568 1 153 . 1 1 13 13 SER HA H 1 4.116 0.03 . 1 . . . A 13 SER HA . 25568 1 154 . 1 1 13 13 SER HB2 H 1 4.170 0.03 . 2 . . . A 13 SER HB2 . 25568 1 155 . 1 1 13 13 SER HB3 H 1 4.052 0.03 . 2 . . . A 13 SER HB3 . 25568 1 156 . 1 1 13 13 SER C C 13 173.269 0.3 . 1 . . . A 13 SER C . 25568 1 157 . 1 1 13 13 SER CA C 13 63.151 0.3 . 1 . . . A 13 SER CA . 25568 1 158 . 1 1 13 13 SER CB C 13 62.968 0.3 . 1 . . . A 13 SER CB . 25568 1 159 . 1 1 13 13 SER N N 15 117.741 0.2 . 1 . . . A 13 SER N . 25568 1 160 . 1 1 14 14 ASN H H 1 8.579 0.03 . 1 . . . A 14 ASN H . 25568 1 161 . 1 1 14 14 ASN HA H 1 4.648 0.03 . 1 . . . A 14 ASN HA . 25568 1 162 . 1 1 14 14 ASN HB2 H 1 2.922 0.03 . 2 . . . A 14 ASN HB2 . 25568 1 163 . 1 1 14 14 ASN HB3 H 1 2.876 0.03 . 2 . . . A 14 ASN HB3 . 25568 1 164 . 1 1 14 14 ASN HD21 H 1 7.588 0.03 . 2 . . . A 14 ASN HD21 . 25568 1 165 . 1 1 14 14 ASN HD22 H 1 6.949 0.03 . 2 . . . A 14 ASN HD22 . 25568 1 166 . 1 1 14 14 ASN C C 13 174.242 0.3 . 1 . . . A 14 ASN C . 25568 1 167 . 1 1 14 14 ASN CA C 13 55.139 0.3 . 1 . . . A 14 ASN CA . 25568 1 168 . 1 1 14 14 ASN CB C 13 37.439 0.3 . 1 . . . A 14 ASN CB . 25568 1 169 . 1 1 14 14 ASN N N 15 119.511 0.2 . 1 . . . A 14 ASN N . 25568 1 170 . 1 1 14 14 ASN ND2 N 15 112.906 0.2 . 1 . . . A 14 ASN ND2 . 25568 1 171 . 1 1 15 15 ASP H H 1 7.797 0.03 . 1 . . . A 15 ASP H . 25568 1 172 . 1 1 15 15 ASP HA H 1 4.687 0.03 . 1 . . . A 15 ASP HA . 25568 1 173 . 1 1 15 15 ASP HB2 H 1 3.131 0.03 . 2 . . . A 15 ASP HB2 . 25568 1 174 . 1 1 15 15 ASP HB3 H 1 3.037 0.03 . 2 . . . A 15 ASP HB3 . 25568 1 175 . 1 1 15 15 ASP C C 13 175.614 0.3 . 1 . . . A 15 ASP C . 25568 1 176 . 1 1 15 15 ASP CA C 13 55.721 0.3 . 1 . . . A 15 ASP CA . 25568 1 177 . 1 1 15 15 ASP CB C 13 42.465 0.3 . 1 . . . A 15 ASP CB . 25568 1 178 . 1 1 15 15 ASP N N 15 116.823 0.2 . 1 . . . A 15 ASP N . 25568 1 179 . 1 1 16 16 CYS H H 1 7.816 0.03 . 1 . . . A 16 CYS H . 25568 1 180 . 1 1 16 16 CYS HA H 1 5.083 0.03 . 1 . . . A 16 CYS HA . 25568 1 181 . 1 1 16 16 CYS HB2 H 1 2.791 0.03 . 2 . . . A 16 CYS HB2 . 25568 1 182 . 1 1 16 16 CYS HB3 H 1 3.205 0.03 . 2 . . . A 16 CYS HB3 . 25568 1 183 . 1 1 16 16 CYS C C 13 172.327 0.3 . 1 . . . A 16 CYS C . 25568 1 184 . 1 1 16 16 CYS CA C 13 53.682 0.3 . 1 . . . A 16 CYS CA . 25568 1 185 . 1 1 16 16 CYS CB C 13 41.809 0.3 . 1 . . . A 16 CYS CB . 25568 1 186 . 1 1 16 16 CYS N N 15 118.609 0.2 . 1 . . . A 16 CYS N . 25568 1 187 . 1 1 17 17 CYS H H 1 9.560 0.03 . 1 . . . A 17 CYS H . 25568 1 188 . 1 1 17 17 CYS HA H 1 4.511 0.03 . 1 . . . A 17 CYS HA . 25568 1 189 . 1 1 17 17 CYS HB2 H 1 3.339 0.03 . 2 . . . A 17 CYS HB2 . 25568 1 190 . 1 1 17 17 CYS HB3 H 1 2.497 0.03 . 2 . . . A 17 CYS HB3 . 25568 1 191 . 1 1 17 17 CYS C C 13 170.811 0.3 . 1 . . . A 17 CYS C . 25568 1 192 . 1 1 17 17 CYS CA C 13 54.483 0.3 . 1 . . . A 17 CYS CA . 25568 1 193 . 1 1 17 17 CYS CB C 13 40.134 0.3 . 1 . . . A 17 CYS CB . 25568 1 194 . 1 1 17 17 CYS N N 15 120.994 0.2 . 1 . . . A 17 CYS N . 25568 1 195 . 1 1 18 18 LYS H H 1 8.004 0.03 . 1 . . . A 18 LYS H . 25568 1 196 . 1 1 18 18 LYS HA H 1 4.052 0.03 . 1 . . . A 18 LYS HA . 25568 1 197 . 1 1 18 18 LYS HB2 H 1 1.805 0.03 . 2 . . . A 18 LYS HB2 . 25568 1 198 . 1 1 18 18 LYS HB3 H 1 1.690 0.03 . 2 . . . A 18 LYS HB3 . 25568 1 199 . 1 1 18 18 LYS HG2 H 1 1.431 0.03 . 2 . . . A 18 LYS HG2 . 25568 1 200 . 1 1 18 18 LYS HG3 H 1 1.431 0.03 . 2 . . . A 18 LYS HG3 . 25568 1 201 . 1 1 18 18 LYS HD2 H 1 1.710 0.03 . 2 . . . A 18 LYS HD2 . 25568 1 202 . 1 1 18 18 LYS HD3 H 1 1.649 0.03 . 2 . . . A 18 LYS HD3 . 25568 1 203 . 1 1 18 18 LYS HE2 H 1 3.003 0.03 . 2 . . . A 18 LYS HE2 . 25568 1 204 . 1 1 18 18 LYS HE3 H 1 3.003 0.03 . 2 . . . A 18 LYS HE3 . 25568 1 205 . 1 1 18 18 LYS C C 13 174.322 0.3 . 1 . . . A 18 LYS C . 25568 1 206 . 1 1 18 18 LYS CA C 13 58.562 0.3 . 1 . . . A 18 LYS CA . 25568 1 207 . 1 1 18 18 LYS CB C 13 32.631 0.3 . 1 . . . A 18 LYS CB . 25568 1 208 . 1 1 18 18 LYS CG C 13 24.393 0.3 . 1 . . . A 18 LYS CG . 25568 1 209 . 1 1 18 18 LYS CD C 13 29.185 0.3 . 1 . . . A 18 LYS CD . 25568 1 210 . 1 1 18 18 LYS CE C 13 42.251 0.3 . 1 . . . A 18 LYS CE . 25568 1 211 . 1 1 18 18 LYS N N 15 118.089 0.2 . 1 . . . A 18 LYS N . 25568 1 212 . 1 1 19 19 ASP H H 1 8.715 0.03 . 1 . . . A 19 ASP H . 25568 1 213 . 1 1 19 19 ASP HA H 1 4.295 0.03 . 1 . . . A 19 ASP HA . 25568 1 214 . 1 1 19 19 ASP HB2 H 1 3.143 0.03 . 2 . . . A 19 ASP HB2 . 25568 1 215 . 1 1 19 19 ASP HB3 H 1 2.882 0.03 . 2 . . . A 19 ASP HB3 . 25568 1 216 . 1 1 19 19 ASP C C 13 172.790 0.3 . 1 . . . A 19 ASP C . 25568 1 217 . 1 1 19 19 ASP CA C 13 56.741 0.3 . 1 . . . A 19 ASP CA . 25568 1 218 . 1 1 19 19 ASP CB C 13 38.677 0.3 . 1 . . . A 19 ASP CB . 25568 1 219 . 1 1 19 19 ASP N N 15 116.375 0.2 . 1 . . . A 19 ASP N . 25568 1 220 . 1 1 20 20 LEU H H 1 8.286 0.03 . 1 . . . A 20 LEU H . 25568 1 221 . 1 1 20 20 LEU HA H 1 5.229 0.03 . 1 . . . A 20 LEU HA . 25568 1 222 . 1 1 20 20 LEU HB2 H 1 2.052 0.03 . 2 . . . A 20 LEU HB2 . 25568 1 223 . 1 1 20 20 LEU HB3 H 1 1.506 0.03 . 2 . . . A 20 LEU HB3 . 25568 1 224 . 1 1 20 20 LEU HG H 1 0.788 0.03 . 1 . . . A 20 LEU HG . 25568 1 225 . 1 1 20 20 LEU HD11 H 1 1.508 0.03 . 1 . . . A 20 LEU HD11 . 25568 1 226 . 1 1 20 20 LEU HD12 H 1 1.508 0.03 . 1 . . . A 20 LEU HD12 . 25568 1 227 . 1 1 20 20 LEU HD13 H 1 1.508 0.03 . 1 . . . A 20 LEU HD13 . 25568 1 228 . 1 1 20 20 LEU HD21 H 1 0.830 0.03 . 1 . . . A 20 LEU HD21 . 25568 1 229 . 1 1 20 20 LEU HD22 H 1 0.830 0.03 . 1 . . . A 20 LEU HD22 . 25568 1 230 . 1 1 20 20 LEU HD23 H 1 0.830 0.03 . 1 . . . A 20 LEU HD23 . 25568 1 231 . 1 1 20 20 LEU C C 13 173.971 0.3 . 1 . . . A 20 LEU C . 25568 1 232 . 1 1 20 20 LEU CA C 13 54.920 0.3 . 1 . . . A 20 LEU CA . 25568 1 233 . 1 1 20 20 LEU CB C 13 44.577 0.3 . 1 . . . A 20 LEU CB . 25568 1 234 . 1 1 20 20 LEU CG C 13 25.105 0.3 . 1 . . . A 20 LEU CG . 25568 1 235 . 1 1 20 20 LEU CD1 C 13 28.257 0.3 . 2 . . . A 20 LEU CD1 . 25568 1 236 . 1 1 20 20 LEU CD2 C 13 26.867 0.3 . 2 . . . A 20 LEU CD2 . 25568 1 237 . 1 1 20 20 LEU N N 15 120.437 0.2 . 1 . . . A 20 LEU N . 25568 1 238 . 1 1 21 21 VAL H H 1 9.324 0.03 . 1 . . . A 21 VAL H . 25568 1 239 . 1 1 21 21 VAL HA H 1 4.579 0.03 . 1 . . . A 21 VAL HA . 25568 1 240 . 1 1 21 21 VAL HB H 1 2.049 0.03 . 1 . . . A 21 VAL HB . 25568 1 241 . 1 1 21 21 VAL HG11 H 1 0.888 0.03 . 1 . . . A 21 VAL HG11 . 25568 1 242 . 1 1 21 21 VAL HG12 H 1 0.888 0.03 . 1 . . . A 21 VAL HG12 . 25568 1 243 . 1 1 21 21 VAL HG13 H 1 0.888 0.03 . 1 . . . A 21 VAL HG13 . 25568 1 244 . 1 1 21 21 VAL HG21 H 1 0.720 0.03 . 1 . . . A 21 VAL HG21 . 25568 1 245 . 1 1 21 21 VAL HG22 H 1 0.720 0.03 . 1 . . . A 21 VAL HG22 . 25568 1 246 . 1 1 21 21 VAL HG23 H 1 0.720 0.03 . 1 . . . A 21 VAL HG23 . 25568 1 247 . 1 1 21 21 VAL C C 13 172.790 0.3 . 1 . . . A 21 VAL C . 25568 1 248 . 1 1 21 21 VAL CA C 13 58.999 0.3 . 1 . . . A 21 VAL CA . 25568 1 249 . 1 1 21 21 VAL CB C 13 35.836 0.3 . 1 . . . A 21 VAL CB . 25568 1 250 . 1 1 21 21 VAL CG1 C 13 21.968 0.3 . 2 . . . A 21 VAL CG1 . 25568 1 251 . 1 1 21 21 VAL CG2 C 13 18.790 0.3 . 2 . . . A 21 VAL CG2 . 25568 1 252 . 1 1 21 21 VAL N N 15 112.441 0.2 . 1 . . . A 21 VAL N . 25568 1 253 . 1 1 22 22 CYS H H 1 8.806 0.03 . 1 . . . A 22 CYS H . 25568 1 254 . 1 1 22 22 CYS HA H 1 4.806 0.03 . 1 . . . A 22 CYS HA . 25568 1 255 . 1 1 22 22 CYS HB2 H 1 2.495 0.03 . 2 . . . A 22 CYS HB2 . 25568 1 256 . 1 1 22 22 CYS HB3 H 1 2.703 0.03 . 2 . . . A 22 CYS HB3 . 25568 1 257 . 1 1 22 22 CYS C C 13 173.348 0.3 . 1 . . . A 22 CYS C . 25568 1 258 . 1 1 22 22 CYS CA C 13 54.629 0.3 . 1 . . . A 22 CYS CA . 25568 1 259 . 1 1 22 22 CYS CB C 13 39.843 0.3 . 1 . . . A 22 CYS CB . 25568 1 260 . 1 1 22 22 CYS N N 15 121.656 0.2 . 1 . . . A 22 CYS N . 25568 1 261 . 1 1 23 23 SER H H 1 8.391 0.03 . 1 . . . A 23 SER H . 25568 1 262 . 1 1 23 23 SER HA H 1 4.397 0.03 . 1 . . . A 23 SER HA . 25568 1 263 . 1 1 23 23 SER HB2 H 1 3.914 0.03 . 2 . . . A 23 SER HB2 . 25568 1 264 . 1 1 23 23 SER HB3 H 1 4.389 0.03 . 2 . . . A 23 SER HB3 . 25568 1 265 . 1 1 23 23 SER C C 13 175.215 0.3 . 1 . . . A 23 SER C . 25568 1 266 . 1 1 23 23 SER CA C 13 58.271 0.3 . 1 . . . A 23 SER CA . 25568 1 267 . 1 1 23 23 SER CB C 13 63.442 0.3 . 1 . . . A 23 SER CB . 25568 1 268 . 1 1 23 23 SER N N 15 124.577 0.2 . 1 . . . A 23 SER N . 25568 1 269 . 1 1 24 24 SER H H 1 9.050 0.03 . 1 . . . A 24 SER H . 25568 1 270 . 1 1 24 24 SER HA H 1 4.129 0.03 . 1 . . . A 24 SER HA . 25568 1 271 . 1 1 24 24 SER HB2 H 1 3.880 0.03 . 2 . . . A 24 SER HB2 . 25568 1 272 . 1 1 24 24 SER HB3 H 1 3.854 0.03 . 2 . . . A 24 SER HB3 . 25568 1 273 . 1 1 24 24 SER C C 13 172.950 0.3 . 1 . . . A 24 SER C . 25568 1 274 . 1 1 24 24 SER CA C 13 60.747 0.3 . 1 . . . A 24 SER CA . 25568 1 275 . 1 1 24 24 SER CB C 13 62.430 0.3 . 1 . . . A 24 SER CB . 25568 1 276 . 1 1 24 24 SER N N 15 126.697 0.2 . 1 . . . A 24 SER N . 25568 1 277 . 1 1 25 25 ARG H H 1 7.499 0.03 . 1 . . . A 25 ARG H . 25568 1 278 . 1 1 25 25 ARG HA H 1 3.867 0.03 . 1 . . . A 25 ARG HA . 25568 1 279 . 1 1 25 25 ARG HB2 H 1 1.249 0.03 . 2 . . . A 25 ARG HB2 . 25568 1 280 . 1 1 25 25 ARG HB3 H 1 0.692 0.03 . 2 . . . A 25 ARG HB3 . 25568 1 281 . 1 1 25 25 ARG HG2 H 1 0.209 0.03 . 2 . . . A 25 ARG HG2 . 25568 1 282 . 1 1 25 25 ARG HG3 H 1 0.447 0.03 . 2 . . . A 25 ARG HG3 . 25568 1 283 . 1 1 25 25 ARG HD2 H 1 2.546 0.03 . 2 . . . A 25 ARG HD2 . 25568 1 284 . 1 1 25 25 ARG HD3 H 1 2.333 0.03 . 2 . . . A 25 ARG HD3 . 25568 1 285 . 1 1 25 25 ARG HE H 1 6.567 0.03 . 1 . . . A 25 ARG HE . 25568 1 286 . 1 1 25 25 ARG C C 13 175.662 0.3 . 1 . . . A 25 ARG C . 25568 1 287 . 1 1 25 25 ARG CA C 13 57.542 0.3 . 1 . . . A 25 ARG CA . 25568 1 288 . 1 1 25 25 ARG CB C 13 30.592 0.3 . 1 . . . A 25 ARG CB . 25568 1 289 . 1 1 25 25 ARG CG C 13 25.799 0.3 . 1 . . . A 25 ARG CG . 25568 1 290 . 1 1 25 25 ARG CD C 13 42.594 0.3 . 1 . . . A 25 ARG CD . 25568 1 291 . 1 1 25 25 ARG N N 15 120.375 0.2 . 1 . . . A 25 ARG N . 25568 1 292 . 1 1 25 25 ARG NE N 15 110.875 0.2 . 1 . . . A 25 ARG NE . 25568 1 293 . 1 1 26 26 TRP H H 1 7.098 0.03 . 1 . . . A 26 TRP H . 25568 1 294 . 1 1 26 26 TRP HA H 1 4.168 0.03 . 1 . . . A 26 TRP HA . 25568 1 295 . 1 1 26 26 TRP HB2 H 1 1.311 0.03 . 2 . . . A 26 TRP HB2 . 25568 1 296 . 1 1 26 26 TRP HB3 H 1 1.019 0.03 . 2 . . . A 26 TRP HB3 . 25568 1 297 . 1 1 26 26 TRP HD1 H 1 6.885 0.03 . 1 . . . A 26 TRP HD1 . 25568 1 298 . 1 1 26 26 TRP HE1 H 1 10.045 0.03 . 1 . . . A 26 TRP HE1 . 25568 1 299 . 1 1 26 26 TRP HE3 H 1 7.223 0.03 . 1 . . . A 26 TRP HE3 . 25568 1 300 . 1 1 26 26 TRP HZ2 H 1 7.413 0.03 . 1 . . . A 26 TRP HZ2 . 25568 1 301 . 1 1 26 26 TRP HZ3 H 1 7.099 0.03 . 1 . . . A 26 TRP HZ3 . 25568 1 302 . 1 1 26 26 TRP HH2 H 1 7.203 0.03 . 1 . . . A 26 TRP HH2 . 25568 1 303 . 1 1 26 26 TRP C C 13 173.077 0.3 . 1 . . . A 26 TRP C . 25568 1 304 . 1 1 26 26 TRP CA C 13 56.158 0.3 . 1 . . . A 26 TRP CA . 25568 1 305 . 1 1 26 26 TRP CB C 13 28.553 0.3 . 1 . . . A 26 TRP CB . 25568 1 306 . 1 1 26 26 TRP CD1 C 13 126.954 0.3 . 1 . . . A 26 TRP CD1 . 25568 1 307 . 1 1 26 26 TRP CE3 C 13 121.339 0.3 . 1 . . . A 26 TRP CE3 . 25568 1 308 . 1 1 26 26 TRP CZ2 C 13 114.425 0.3 . 1 . . . A 26 TRP CZ2 . 25568 1 309 . 1 1 26 26 TRP CZ3 C 13 121.556 0.3 . 1 . . . A 26 TRP CZ3 . 25568 1 310 . 1 1 26 26 TRP CH2 C 13 124.664 0.3 . 1 . . . A 26 TRP CH2 . 25568 1 311 . 1 1 26 26 TRP N N 15 115.667 0.2 . 1 . . . A 26 TRP N . 25568 1 312 . 1 1 26 26 TRP NE1 N 15 127.531 0.2 . 1 . . . A 26 TRP NE1 . 25568 1 313 . 1 1 27 27 LYS H H 1 8.001 0.03 . 1 . . . A 27 LYS H . 25568 1 314 . 1 1 27 27 LYS HA H 1 3.881 0.03 . 1 . . . A 27 LYS HA . 25568 1 315 . 1 1 27 27 LYS HB2 H 1 2.225 0.03 . 2 . . . A 27 LYS HB2 . 25568 1 316 . 1 1 27 27 LYS HB3 H 1 2.065 0.03 . 2 . . . A 27 LYS HB3 . 25568 1 317 . 1 1 27 27 LYS HG2 H 1 1.195 0.03 . 2 . . . A 27 LYS HG2 . 25568 1 318 . 1 1 27 27 LYS HG3 H 1 1.316 0.03 . 2 . . . A 27 LYS HG3 . 25568 1 319 . 1 1 27 27 LYS HD2 H 1 1.646 0.03 . 2 . . . A 27 LYS HD2 . 25568 1 320 . 1 1 27 27 LYS HD3 H 1 1.604 0.03 . 2 . . . A 27 LYS HD3 . 25568 1 321 . 1 1 27 27 LYS HE2 H 1 3.011 0.03 . 2 . . . A 27 LYS HE2 . 25568 1 322 . 1 1 27 27 LYS HE3 H 1 2.940 0.03 . 2 . . . A 27 LYS HE3 . 25568 1 323 . 1 1 27 27 LYS C C 13 173.971 0.3 . 1 . . . A 27 LYS C . 25568 1 324 . 1 1 27 27 LYS CA C 13 56.287 0.3 . 1 . . . A 27 LYS CA . 25568 1 325 . 1 1 27 27 LYS CB C 13 27.169 0.3 . 1 . . . A 27 LYS CB . 25568 1 326 . 1 1 27 27 LYS CG C 13 24.347 0.3 . 1 . . . A 27 LYS CG . 25568 1 327 . 1 1 27 27 LYS CD C 13 28.318 0.3 . 1 . . . A 27 LYS CD . 25568 1 328 . 1 1 27 27 LYS CE C 13 42.492 0.3 . 1 . . . A 27 LYS CE . 25568 1 329 . 1 1 27 27 LYS N N 15 112.484 0.2 . 1 . . . A 27 LYS N . 25568 1 330 . 1 1 28 28 TRP H H 1 6.947 0.03 . 1 . . . A 28 TRP H . 25568 1 331 . 1 1 28 28 TRP HA H 1 5.581 0.03 . 1 . . . A 28 TRP HA . 25568 1 332 . 1 1 28 28 TRP HB2 H 1 2.608 0.03 . 2 . . . A 28 TRP HB2 . 25568 1 333 . 1 1 28 28 TRP HB3 H 1 3.130 0.03 . 2 . . . A 28 TRP HB3 . 25568 1 334 . 1 1 28 28 TRP HD1 H 1 6.870 0.03 . 1 . . . A 28 TRP HD1 . 25568 1 335 . 1 1 28 28 TRP HE1 H 1 9.895 0.03 . 1 . . . A 28 TRP HE1 . 25568 1 336 . 1 1 28 28 TRP HE3 H 1 7.386 0.03 . 1 . . . A 28 TRP HE3 . 25568 1 337 . 1 1 28 28 TRP HZ2 H 1 6.565 0.03 . 1 . . . A 28 TRP HZ2 . 25568 1 338 . 1 1 28 28 TRP HZ3 H 1 7.037 0.03 . 1 . . . A 28 TRP HZ3 . 25568 1 339 . 1 1 28 28 TRP HH2 H 1 6.726 0.03 . 1 . . . A 28 TRP HH2 . 25568 1 340 . 1 1 28 28 TRP C C 13 175.710 0.3 . 1 . . . A 28 TRP C . 25568 1 341 . 1 1 28 28 TRP CA C 13 55.284 0.3 . 1 . . . A 28 TRP CA . 25568 1 342 . 1 1 28 28 TRP CB C 13 30.519 0.3 . 1 . . . A 28 TRP CB . 25568 1 343 . 1 1 28 28 TRP CD1 C 13 124.962 0.3 . 1 . . . A 28 TRP CD1 . 25568 1 344 . 1 1 28 28 TRP CE3 C 13 120.692 0.3 . 1 . . . A 28 TRP CE3 . 25568 1 345 . 1 1 28 28 TRP CZ2 C 13 114.163 0.3 . 1 . . . A 28 TRP CZ2 . 25568 1 346 . 1 1 28 28 TRP CZ3 C 13 121.393 0.3 . 1 . . . A 28 TRP CZ3 . 25568 1 347 . 1 1 28 28 TRP CH2 C 13 124.194 0.3 . 1 . . . A 28 TRP CH2 . 25568 1 348 . 1 1 28 28 TRP N N 15 110.998 0.2 . 1 . . . A 28 TRP N . 25568 1 349 . 1 1 28 28 TRP NE1 N 15 128.953 0.2 . 1 . . . A 28 TRP NE1 . 25568 1 350 . 1 1 29 29 CYS H H 1 9.113 0.03 . 1 . . . A 29 CYS H . 25568 1 351 . 1 1 29 29 CYS HA H 1 5.254 0.03 . 1 . . . A 29 CYS HA . 25568 1 352 . 1 1 29 29 CYS HB2 H 1 3.471 0.03 . 2 . . . A 29 CYS HB2 . 25568 1 353 . 1 1 29 29 CYS HB3 H 1 2.805 0.03 . 2 . . . A 29 CYS HB3 . 25568 1 354 . 1 1 29 29 CYS C C 13 173.157 0.3 . 1 . . . A 29 CYS C . 25568 1 355 . 1 1 29 29 CYS CA C 13 56.596 0.3 . 1 . . . A 29 CYS CA . 25568 1 356 . 1 1 29 29 CYS CB C 13 41.518 0.3 . 1 . . . A 29 CYS CB . 25568 1 357 . 1 1 29 29 CYS N N 15 121.176 0.2 . 1 . . . A 29 CYS N . 25568 1 358 . 1 1 30 30 VAL H H 1 9.923 0.03 . 1 . . . A 30 VAL H . 25568 1 359 . 1 1 30 30 VAL HA H 1 5.139 0.03 . 1 . . . A 30 VAL HA . 25568 1 360 . 1 1 30 30 VAL HB H 1 2.698 0.03 . 1 . . . A 30 VAL HB . 25568 1 361 . 1 1 30 30 VAL HG11 H 1 1.394 0.03 . 1 . . . A 30 VAL HG11 . 25568 1 362 . 1 1 30 30 VAL HG12 H 1 1.394 0.03 . 1 . . . A 30 VAL HG12 . 25568 1 363 . 1 1 30 30 VAL HG13 H 1 1.394 0.03 . 1 . . . A 30 VAL HG13 . 25568 1 364 . 1 1 30 30 VAL HG21 H 1 1.001 0.03 . 1 . . . A 30 VAL HG21 . 25568 1 365 . 1 1 30 30 VAL HG22 H 1 1.001 0.03 . 1 . . . A 30 VAL HG22 . 25568 1 366 . 1 1 30 30 VAL HG23 H 1 1.001 0.03 . 1 . . . A 30 VAL HG23 . 25568 1 367 . 1 1 30 30 VAL C C 13 173.269 0.3 . 1 . . . A 30 VAL C . 25568 1 368 . 1 1 30 30 VAL CA C 13 59.800 0.3 . 1 . . . A 30 VAL CA . 25568 1 369 . 1 1 30 30 VAL CB C 13 35.909 0.3 . 1 . . . A 30 VAL CB . 25568 1 370 . 1 1 30 30 VAL CG1 C 13 23.286 0.3 . 2 . . . A 30 VAL CG1 . 25568 1 371 . 1 1 30 30 VAL CG2 C 13 18.710 0.3 . 2 . . . A 30 VAL CG2 . 25568 1 372 . 1 1 30 30 VAL N N 15 117.187 0.2 . 1 . . . A 30 VAL N . 25568 1 373 . 1 1 31 31 LEU H H 1 8.331 0.03 . 1 . . . A 31 LEU H . 25568 1 374 . 1 1 31 31 LEU HA H 1 4.406 0.03 . 1 . . . A 31 LEU HA . 25568 1 375 . 1 1 31 31 LEU HB2 H 1 1.664 0.03 . 2 . . . A 31 LEU HB2 . 25568 1 376 . 1 1 31 31 LEU HB3 H 1 1.607 0.03 . 2 . . . A 31 LEU HB3 . 25568 1 377 . 1 1 31 31 LEU HG H 1 1.669 0.03 . 1 . . . A 31 LEU HG . 25568 1 378 . 1 1 31 31 LEU HD11 H 1 0.844 0.03 . 1 . . . A 31 LEU HD11 . 25568 1 379 . 1 1 31 31 LEU HD12 H 1 0.844 0.03 . 1 . . . A 31 LEU HD12 . 25568 1 380 . 1 1 31 31 LEU HD13 H 1 0.844 0.03 . 1 . . . A 31 LEU HD13 . 25568 1 381 . 1 1 31 31 LEU HD21 H 1 0.844 0.03 . 1 . . . A 31 LEU HD21 . 25568 1 382 . 1 1 31 31 LEU HD22 H 1 0.844 0.03 . 1 . . . A 31 LEU HD22 . 25568 1 383 . 1 1 31 31 LEU HD23 H 1 0.844 0.03 . 1 . . . A 31 LEU HD23 . 25568 1 384 . 1 1 31 31 LEU C C 13 176.285 0.3 . 1 . . . A 31 LEU C . 25568 1 385 . 1 1 31 31 LEU CA C 13 56.668 0.3 . 1 . . . A 31 LEU CA . 25568 1 386 . 1 1 31 31 LEU CB C 13 41.882 0.3 . 1 . . . A 31 LEU CB . 25568 1 387 . 1 1 31 31 LEU CG C 13 27.661 0.3 . 1 . . . A 31 LEU CG . 25568 1 388 . 1 1 31 31 LEU CD1 C 13 23.348 0.3 . 2 . . . A 31 LEU CD1 . 25568 1 389 . 1 1 31 31 LEU CD2 C 13 24.960 0.3 . 2 . . . A 31 LEU CD2 . 25568 1 390 . 1 1 31 31 LEU N N 15 120.354 0.2 . 1 . . . A 31 LEU N . 25568 1 391 . 1 1 32 32 ALA H H 1 8.366 0.03 . 1 . . . A 32 ALA H . 25568 1 392 . 1 1 32 32 ALA HA H 1 4.201 0.03 . 1 . . . A 32 ALA HA . 25568 1 393 . 1 1 32 32 ALA HB1 H 1 1.298 0.03 . 1 . . . A 32 ALA HB1 . 25568 1 394 . 1 1 32 32 ALA HB2 H 1 1.298 0.03 . 1 . . . A 32 ALA HB2 . 25568 1 395 . 1 1 32 32 ALA HB3 H 1 1.298 0.03 . 1 . . . A 32 ALA HB3 . 25568 1 396 . 1 1 32 32 ALA C C 13 175.758 0.3 . 1 . . . A 32 ALA C . 25568 1 397 . 1 1 32 32 ALA CA C 13 52.881 0.3 . 1 . . . A 32 ALA CA . 25568 1 398 . 1 1 32 32 ALA CB C 13 19.229 0.3 . 1 . . . A 32 ALA CB . 25568 1 399 . 1 1 32 32 ALA N N 15 124.391 0.2 . 1 . . . A 32 ALA N . 25568 1 400 . 1 1 33 33 SER H H 1 8.188 0.03 . 1 . . . A 33 SER H . 25568 1 401 . 1 1 33 33 SER HA H 1 4.763 0.03 . 1 . . . A 33 SER HA . 25568 1 402 . 1 1 33 33 SER HB2 H 1 3.818 0.03 . 2 . . . A 33 SER HB2 . 25568 1 403 . 1 1 33 33 SER HB3 H 1 3.778 0.03 . 2 . . . A 33 SER HB3 . 25568 1 404 . 1 1 33 33 SER CA C 13 56.062 0.3 . 1 . . . A 33 SER CA . 25568 1 405 . 1 1 33 33 SER CB C 13 63.765 0.3 . 1 . . . A 33 SER CB . 25568 1 406 . 1 1 33 33 SER N N 15 115.562 0.2 . 1 . . . A 33 SER N . 25568 1 407 . 1 1 34 34 PRO HA H 1 4.387 0.03 . 1 . . . A 34 PRO HA . 25568 1 408 . 1 1 34 34 PRO HB2 H 1 2.156 0.03 . 2 . . . A 34 PRO HB2 . 25568 1 409 . 1 1 34 34 PRO HB3 H 1 1.817 0.03 . 2 . . . A 34 PRO HB3 . 25568 1 410 . 1 1 34 34 PRO HG2 H 1 1.932 0.03 . 2 . . . A 34 PRO HG2 . 25568 1 411 . 1 1 34 34 PRO HG3 H 1 1.741 0.03 . 2 . . . A 34 PRO HG3 . 25568 1 412 . 1 1 34 34 PRO HD2 H 1 3.697 0.03 . 2 . . . A 34 PRO HD2 . 25568 1 413 . 1 1 34 34 PRO HD3 H 1 3.624 0.03 . 2 . . . A 34 PRO HD3 . 25568 1 414 . 1 1 34 34 PRO C C 13 173.907 0.3 . 1 . . . A 34 PRO C . 25568 1 415 . 1 1 34 34 PRO CA C 13 63.667 0.3 . 1 . . . A 34 PRO CA . 25568 1 416 . 1 1 34 34 PRO CB C 13 31.736 0.3 . 1 . . . A 34 PRO CB . 25568 1 417 . 1 1 34 34 PRO CG C 13 26.837 0.3 . 1 . . . A 34 PRO CG . 25568 1 418 . 1 1 34 34 PRO CD C 13 50.640 0.3 . 1 . . . A 34 PRO CD . 25568 1 419 . 1 1 35 35 PHE H H 1 7.482 0.03 . 1 . . . A 35 PHE H . 25568 1 420 . 1 1 35 35 PHE HA H 1 4.451 0.03 . 1 . . . A 35 PHE HA . 25568 1 421 . 1 1 35 35 PHE HB2 H 1 3.166 0.03 . 2 . . . A 35 PHE HB2 . 25568 1 422 . 1 1 35 35 PHE HB3 H 1 2.969 0.03 . 2 . . . A 35 PHE HB3 . 25568 1 423 . 1 1 35 35 PHE HD1 H 1 7.237 0.03 . 3 . . . A 35 PHE HD1 . 25568 1 424 . 1 1 35 35 PHE HD2 H 1 7.237 0.03 . 3 . . . A 35 PHE HD2 . 25568 1 425 . 1 1 35 35 PHE HE1 H 1 7.349 0.03 . 3 . . . A 35 PHE HE1 . 25568 1 426 . 1 1 35 35 PHE HE2 H 1 7.349 0.03 . 3 . . . A 35 PHE HE2 . 25568 1 427 . 1 1 35 35 PHE HZ H 1 7.290 0.03 . 1 . . . A 35 PHE HZ . 25568 1 428 . 1 1 35 35 PHE CA C 13 58.718 0.3 . 1 . . . A 35 PHE CA . 25568 1 429 . 1 1 35 35 PHE CB C 13 40.125 0.3 . 1 . . . A 35 PHE CB . 25568 1 430 . 1 1 35 35 PHE CD2 C 13 132.344 0.3 . 3 . . . A 35 PHE CD2 . 25568 1 431 . 1 1 35 35 PHE CE2 C 13 131.562 0.3 . 3 . . . A 35 PHE CE2 . 25568 1 432 . 1 1 35 35 PHE CZ C 13 129.219 0.3 . 1 . . . A 35 PHE CZ . 25568 1 433 . 1 1 35 35 PHE N N 15 123.230 0.2 . 1 . . . A 35 PHE N . 25568 1 stop_ save_