data_25804 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25804 _Entry.Title ; muO-conotoxin MfVIA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-09-09 _Entry.Accession_date 2015-09-09 _Entry.Last_release_date 2016-04-04 _Entry.Original_release_date 2016-04-04 _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 Christina Schroeder . I. . . 25804 2 Mehdi Mobli . . . . 25804 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' . 25804 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID diulfide-rich . 25804 muO-conotoxin . 25804 peptide . 25804 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25804 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 98 25804 '15N chemical shifts' 22 25804 '1H chemical shifts' 221 25804 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 . . 2016-07-22 2015-09-09 update BMRB 'update entry citation' 25804 1 . . 2016-04-04 2015-09-09 original author 'original release' 25804 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N7F 'BMRB Entry Tracking System' 25804 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25804 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27026701 _Citation.Full_citation . _Citation.Title ; Development of a muO-conotoxin Analogue with Improved Lipid Membrane Interactions and Potency for the Analgesic Target NaV1.8 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 291 _Citation.Journal_issue 22 _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 11829 _Citation.Page_last 11842 _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 Jennifer Deuis . R. . . 25804 1 2 Sonia Henriques . T. . . 25804 1 3 Zoltan Dekan . . . . 25804 1 4 Marco Inserra . C. . . 25804 1 5 David Craik . J. . . 25804 1 6 Richard Lewis . J. . . 25804 1 7 Paul Alewood . F. . . 25804 1 8 Mehdi Mobli . . . . 25804 1 9 Christina Schroeder . I. . . 25804 1 10 Irina Vetter . . . . 25804 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25804 _Assembly.ID 1 _Assembly.Name 'muO-conotoxin MfVIA' _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 . . . 25804 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25804 _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 ; RDCQEKWEYCIVPILGFVYC CPGLICGPFVCV ; _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 32 _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 3656.417 _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 1 ARG . 25804 1 2 2 ASP . 25804 1 3 3 CYS . 25804 1 4 4 GLN . 25804 1 5 5 GLU . 25804 1 6 6 LYS . 25804 1 7 7 TRP . 25804 1 8 8 GLU . 25804 1 9 9 TYR . 25804 1 10 10 CYS . 25804 1 11 11 ILE . 25804 1 12 12 VAL . 25804 1 13 13 PRO . 25804 1 14 14 ILE . 25804 1 15 15 LEU . 25804 1 16 16 GLY . 25804 1 17 17 PHE . 25804 1 18 18 VAL . 25804 1 19 19 TYR . 25804 1 20 20 CYS . 25804 1 21 21 CYS . 25804 1 22 22 PRO . 25804 1 23 23 GLY . 25804 1 24 24 LEU . 25804 1 25 25 ILE . 25804 1 26 26 CYS . 25804 1 27 27 GLY . 25804 1 28 28 PRO . 25804 1 29 29 PHE . 25804 1 30 30 VAL . 25804 1 31 31 CYS . 25804 1 32 32 VAL . 25804 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 . ARG 1 1 25804 1 . ASP 2 2 25804 1 . CYS 3 3 25804 1 . GLN 4 4 25804 1 . GLU 5 5 25804 1 . LYS 6 6 25804 1 . TRP 7 7 25804 1 . GLU 8 8 25804 1 . TYR 9 9 25804 1 . CYS 10 10 25804 1 . ILE 11 11 25804 1 . VAL 12 12 25804 1 . PRO 13 13 25804 1 . ILE 14 14 25804 1 . LEU 15 15 25804 1 . GLY 16 16 25804 1 . PHE 17 17 25804 1 . VAL 18 18 25804 1 . TYR 19 19 25804 1 . CYS 20 20 25804 1 . CYS 21 21 25804 1 . PRO 22 22 25804 1 . GLY 23 23 25804 1 . LEU 24 24 25804 1 . ILE 25 25 25804 1 . CYS 26 26 25804 1 . GLY 27 27 25804 1 . PRO 28 28 25804 1 . PHE 29 29 25804 1 . VAL 30 30 25804 1 . CYS 31 31 25804 1 . VAL 32 32 25804 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 25804 _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 . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . 25804 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 25804 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . 'Automated Fmoc solid-phase peptide synthesis' 25804 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25804 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system 70%H2O/30%CD3CN _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 MfVIA 'natural abundance' . . 1 $entity . . 10 . . mM . . . . 25804 1 2 H2O 'natural abundance' . . . . . . 70 . . % . . . . 25804 1 3 CD3CN 'natural abundance' . . . . . . 30 . . % . . . . 25804 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 25804 _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 pressure 1 . atm 25804 1 temperature 298 . K 25804 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25804 _Software.ID 1 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25804 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25804 1 'chemical shift calculation' 25804 1 'peak picking' 25804 1 'structure solution' 25804 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25804 _Software.ID 2 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25804 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25804 2 processing 25804 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25804 _Software.ID 3 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 25804 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25804 3 'structure solution' 25804 3 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 25804 _Software.ID 4 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 25804 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25804 4 'chemical shift calculation' 25804 4 'peak picking' 25804 4 'structure solution' 25804 4 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 25804 _Software.ID 5 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 25804 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25804 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 25804 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _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 25804 _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 . . . 25804 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 25804 _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 . . . . . . . . . . . . . . . . 25804 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25804 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25804 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25804 1 5 '3D 13C HSQC-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25804 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 25804 _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 4.76 internal indirect . . . . . . 25804 1 H 1 water protons . . . . ppm 4.76 internal indirect 1.0 . . . . . 25804 1 N 15 water protons . . . . ppm 4.76 internal indirect . . . . . . 25804 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 25804 _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 . _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' . . . 25804 1 2 '2D 1H-13C HSQC' . . . 25804 1 3 '2D 1H-1H TOCSY' . . . 25804 1 4 '2D 1H-1H NOESY' . . . 25804 1 5 '3D 13C HSQC-NOESY' . . . 25804 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 ARG HA H 1 3.969 0.000 . . . . . A 1 ARG HA . 25804 1 2 . 1 1 1 1 ARG HB2 H 1 1.894 0.000 . . . . . A 1 ARG HB2 . 25804 1 3 . 1 1 1 1 ARG HB3 H 1 1.894 0.000 . . . . . A 1 ARG HB3 . 25804 1 4 . 1 1 1 1 ARG HG2 H 1 1.654 0.000 . . . . . A 1 ARG HG2 . 25804 1 5 . 1 1 1 1 ARG HG3 H 1 1.654 0.000 . . . . . A 1 ARG HG3 . 25804 1 6 . 1 1 1 1 ARG HD2 H 1 3.156 0.000 . . . . . A 1 ARG HD2 . 25804 1 7 . 1 1 1 1 ARG HD3 H 1 3.156 0.000 . . . . . A 1 ARG HD3 . 25804 1 8 . 1 1 1 1 ARG HE H 1 7.197 0.000 . . . . . A 1 ARG HE . 25804 1 9 . 1 1 1 1 ARG CA C 13 55.492 0.000 . . . . . A 1 ARG CA . 25804 1 10 . 1 1 1 1 ARG CB C 13 30.867 0.000 . . . . . A 1 ARG CB . 25804 1 11 . 1 1 1 1 ARG CG C 13 26.457 0.000 . . . . . A 1 ARG CG . 25804 1 12 . 1 1 1 1 ARG CD C 13 43.316 0.000 . . . . . A 1 ARG CD . 25804 1 13 . 1 1 1 1 ARG NE N 15 113.868 0.000 . . . . . A 1 ARG NE . 25804 1 14 . 1 1 2 2 ASP H H 1 8.669 0.000 . . . . . A 2 ASP H . 25804 1 15 . 1 1 2 2 ASP HA H 1 4.778 0.000 . . . . . A 2 ASP HA . 25804 1 16 . 1 1 2 2 ASP HB2 H 1 2.806 0.000 . . . . . A 2 ASP HB2 . 25804 1 17 . 1 1 2 2 ASP HB3 H 1 2.869 0.000 . . . . . A 2 ASP HB3 . 25804 1 18 . 1 1 2 2 ASP CA C 13 52.775 0.000 . . . . . A 2 ASP CA . 25804 1 19 . 1 1 2 2 ASP CB C 13 37.967 0.000 . . . . . A 2 ASP CB . 25804 1 20 . 1 1 2 2 ASP N N 15 121.625 0.000 . . . . . A 2 ASP N . 25804 1 21 . 1 1 3 3 CYS H H 1 7.661 0.000 . . . . . A 3 CYS H . 25804 1 22 . 1 1 3 3 CYS HA H 1 4.790 0.000 . . . . . A 3 CYS HA . 25804 1 23 . 1 1 3 3 CYS HB2 H 1 2.750 0.000 . . . . . A 3 CYS HB2 . 25804 1 24 . 1 1 3 3 CYS HB3 H 1 3.099 0.000 . . . . . A 3 CYS HB3 . 25804 1 25 . 1 1 3 3 CYS CA C 13 53.912 0.000 . . . . . A 3 CYS CA . 25804 1 26 . 1 1 3 3 CYS CB C 13 43.345 0.000 . . . . . A 3 CYS CB . 25804 1 27 . 1 1 3 3 CYS N N 15 113.713 0.000 . . . . . A 3 CYS N . 25804 1 28 . 1 1 4 4 GLN H H 1 8.770 0.000 . . . . . A 4 GLN H . 25804 1 29 . 1 1 4 4 GLN HA H 1 4.440 0.000 . . . . . A 4 GLN HA . 25804 1 30 . 1 1 4 4 GLN HB2 H 1 1.807 0.000 . . . . . A 4 GLN HB2 . 25804 1 31 . 1 1 4 4 GLN HB3 H 1 2.005 0.000 . . . . . A 4 GLN HB3 . 25804 1 32 . 1 1 4 4 GLN HG2 H 1 1.890 0.001 . . . . . A 4 GLN HG2 . 25804 1 33 . 1 1 4 4 GLN HG3 H 1 2.536 0.000 . . . . . A 4 GLN HG3 . 25804 1 34 . 1 1 4 4 GLN HE21 H 1 6.306 0.000 . . . . . A 4 GLN HE21 . 25804 1 35 . 1 1 4 4 GLN HE22 H 1 8.275 0.000 . . . . . A 4 GLN HE22 . 25804 1 36 . 1 1 4 4 GLN CB C 13 32.094 0.000 . . . . . A 4 GLN CB . 25804 1 37 . 1 1 4 4 GLN CG C 13 33.538 0.000 . . . . . A 4 GLN CG . 25804 1 38 . 1 1 4 4 GLN N N 15 118.330 0.000 . . . . . A 4 GLN N . 25804 1 39 . 1 1 5 5 GLU H H 1 7.629 0.000 . . . . . A 5 GLU H . 25804 1 40 . 1 1 5 5 GLU HA H 1 4.043 0.000 . . . . . A 5 GLU HA . 25804 1 41 . 1 1 5 5 GLU HB2 H 1 1.548 0.000 . . . . . A 5 GLU HB2 . 25804 1 42 . 1 1 5 5 GLU HB3 H 1 2.189 0.000 . . . . . A 5 GLU HB3 . 25804 1 43 . 1 1 5 5 GLU HG2 H 1 2.360 0.000 . . . . . A 5 GLU HG2 . 25804 1 44 . 1 1 5 5 GLU HG3 H 1 2.490 0.000 . . . . . A 5 GLU HG3 . 25804 1 45 . 1 1 5 5 GLU CA C 13 53.922 0.000 . . . . . A 5 GLU CA . 25804 1 46 . 1 1 5 5 GLU CB C 13 29.327 0.000 . . . . . A 5 GLU CB . 25804 1 47 . 1 1 5 5 GLU CG C 13 32.961 0.000 . . . . . A 5 GLU CG . 25804 1 48 . 1 1 5 5 GLU N N 15 120.832 0.000 . . . . . A 5 GLU N . 25804 1 49 . 1 1 6 6 LYS H H 1 7.670 0.000 . . . . . A 6 LYS H . 25804 1 50 . 1 1 6 6 LYS HA H 1 3.151 0.000 . . . . . A 6 LYS HA . 25804 1 51 . 1 1 6 6 LYS HB2 H 1 1.276 0.000 . . . . . A 6 LYS HB2 . 25804 1 52 . 1 1 6 6 LYS HB3 H 1 1.276 0.000 . . . . . A 6 LYS HB3 . 25804 1 53 . 1 1 6 6 LYS HG2 H 1 0.041 0.000 . . . . . A 6 LYS HG2 . 25804 1 54 . 1 1 6 6 LYS HG3 H 1 0.550 0.000 . . . . . A 6 LYS HG3 . 25804 1 55 . 1 1 6 6 LYS HD2 H 1 1.216 0.000 . . . . . A 6 LYS HD2 . 25804 1 56 . 1 1 6 6 LYS HD3 H 1 1.216 0.000 . . . . . A 6 LYS HD3 . 25804 1 57 . 1 1 6 6 LYS HE2 H 1 2.258 0.000 . . . . . A 6 LYS HE2 . 25804 1 58 . 1 1 6 6 LYS HE3 H 1 2.477 0.000 . . . . . A 6 LYS HE3 . 25804 1 59 . 1 1 6 6 LYS HZ1 H 1 7.359 0.000 . . . . . A 6 LYS HZ1 . 25804 1 60 . 1 1 6 6 LYS HZ2 H 1 7.359 0.000 . . . . . A 6 LYS HZ2 . 25804 1 61 . 1 1 6 6 LYS HZ3 H 1 7.359 0.000 . . . . . A 6 LYS HZ3 . 25804 1 62 . 1 1 6 6 LYS CA C 13 59.015 0.000 . . . . . A 6 LYS CA . 25804 1 63 . 1 1 6 6 LYS CB C 13 32.388 0.000 . . . . . A 6 LYS CB . 25804 1 64 . 1 1 6 6 LYS CG C 13 25.021 0.000 . . . . . A 6 LYS CG . 25804 1 65 . 1 1 6 6 LYS CD C 13 29.675 0.000 . . . . . A 6 LYS CD . 25804 1 66 . 1 1 6 6 LYS CE C 13 41.561 0.000 . . . . . A 6 LYS CE . 25804 1 67 . 1 1 6 6 LYS N N 15 119.543 0.000 . . . . . A 6 LYS N . 25804 1 68 . 1 1 7 7 TRP H H 1 8.913 0.000 . . . . . A 7 TRP H . 25804 1 69 . 1 1 7 7 TRP HA H 1 4.048 0.000 . . . . . A 7 TRP HA . 25804 1 70 . 1 1 7 7 TRP HB2 H 1 3.410 0.000 . . . . . A 7 TRP HB2 . 25804 1 71 . 1 1 7 7 TRP HB3 H 1 3.670 0.001 . . . . . A 7 TRP HB3 . 25804 1 72 . 1 1 7 7 TRP HD1 H 1 6.993 0.000 . . . . . A 7 TRP HD1 . 25804 1 73 . 1 1 7 7 TRP HE1 H 1 9.952 0.000 . . . . . A 7 TRP HE1 . 25804 1 74 . 1 1 7 7 TRP HE3 H 1 7.425 0.000 . . . . . A 7 TRP HE3 . 25804 1 75 . 1 1 7 7 TRP HZ2 H 1 7.424 0.000 . . . . . A 7 TRP HZ2 . 25804 1 76 . 1 1 7 7 TRP HZ3 H 1 6.960 0.000 . . . . . A 7 TRP HZ3 . 25804 1 77 . 1 1 7 7 TRP HH2 H 1 7.131 0.000 . . . . . A 7 TRP HH2 . 25804 1 78 . 1 1 7 7 TRP CA C 13 58.717 0.000 . . . . . A 7 TRP CA . 25804 1 79 . 1 1 7 7 TRP CB C 13 27.295 0.000 . . . . . A 7 TRP CB . 25804 1 80 . 1 1 7 7 TRP CD1 C 13 126.765 0.000 . . . . . A 7 TRP CD1 . 25804 1 81 . 1 1 7 7 TRP CE3 C 13 121.058 0.000 . . . . . A 7 TRP CE3 . 25804 1 82 . 1 1 7 7 TRP CZ2 C 13 114.185 0.000 . . . . . A 7 TRP CZ2 . 25804 1 83 . 1 1 7 7 TRP CZ3 C 13 121.584 0.000 . . . . . A 7 TRP CZ3 . 25804 1 84 . 1 1 7 7 TRP CH2 C 13 124.212 0.000 . . . . . A 7 TRP CH2 . 25804 1 85 . 1 1 7 7 TRP N N 15 115.545 0.000 . . . . . A 7 TRP N . 25804 1 86 . 1 1 7 7 TRP NE1 N 15 127.049 0.000 . . . . . A 7 TRP NE1 . 25804 1 87 . 1 1 8 8 GLU H H 1 7.779 0.000 . . . . . A 8 GLU H . 25804 1 88 . 1 1 8 8 GLU HA H 1 4.413 0.000 . . . . . A 8 GLU HA . 25804 1 89 . 1 1 8 8 GLU HB2 H 1 2.068 0.000 . . . . . A 8 GLU HB2 . 25804 1 90 . 1 1 8 8 GLU HB3 H 1 2.068 0.000 . . . . . A 8 GLU HB3 . 25804 1 91 . 1 1 8 8 GLU HG2 H 1 2.234 0.000 . . . . . A 8 GLU HG2 . 25804 1 92 . 1 1 8 8 GLU HG3 H 1 2.259 0.000 . . . . . A 8 GLU HG3 . 25804 1 93 . 1 1 8 8 GLU CB C 13 29.536 0.000 . . . . . A 8 GLU CB . 25804 1 94 . 1 1 8 8 GLU CG C 13 34.064 0.000 . . . . . A 8 GLU CG . 25804 1 95 . 1 1 8 8 GLU N N 15 115.184 0.000 . . . . . A 8 GLU N . 25804 1 96 . 1 1 9 9 TYR H H 1 7.863 0.000 . . . . . A 9 TYR H . 25804 1 97 . 1 1 9 9 TYR HA H 1 4.924 0.000 . . . . . A 9 TYR HA . 25804 1 98 . 1 1 9 9 TYR HB2 H 1 2.711 0.000 . . . . . A 9 TYR HB2 . 25804 1 99 . 1 1 9 9 TYR HB3 H 1 3.032 0.000 . . . . . A 9 TYR HB3 . 25804 1 100 . 1 1 9 9 TYR HD1 H 1 7.282 0.000 . . . . . A 9 TYR HD1 . 25804 1 101 . 1 1 9 9 TYR HD2 H 1 7.282 0.000 . . . . . A 9 TYR HD2 . 25804 1 102 . 1 1 9 9 TYR HE1 H 1 6.727 0.000 . . . . . A 9 TYR HE1 . 25804 1 103 . 1 1 9 9 TYR HE2 H 1 6.727 0.000 . . . . . A 9 TYR HE2 . 25804 1 104 . 1 1 9 9 TYR CA C 13 59.058 0.000 . . . . . A 9 TYR CA . 25804 1 105 . 1 1 9 9 TYR CB C 13 39.219 0.000 . . . . . A 9 TYR CB . 25804 1 106 . 1 1 9 9 TYR CD2 C 13 133.364 0.000 . . . . . A 9 TYR CD2 . 25804 1 107 . 1 1 9 9 TYR CE2 C 13 117.947 0.000 . . . . . A 9 TYR CE2 . 25804 1 108 . 1 1 9 9 TYR N N 15 118.021 0.000 . . . . . A 9 TYR N . 25804 1 109 . 1 1 10 10 CYS H H 1 8.273 0.000 . . . . . A 10 CYS H . 25804 1 110 . 1 1 10 10 CYS HA H 1 4.933 0.000 . . . . . A 10 CYS HA . 25804 1 111 . 1 1 10 10 CYS HB2 H 1 2.457 0.000 . . . . . A 10 CYS HB2 . 25804 1 112 . 1 1 10 10 CYS HB3 H 1 2.914 0.000 . . . . . A 10 CYS HB3 . 25804 1 113 . 1 1 10 10 CYS CA C 13 54.821 0.000 . . . . . A 10 CYS CA . 25804 1 114 . 1 1 10 10 CYS CB C 13 40.569 0.000 . . . . . A 10 CYS CB . 25804 1 115 . 1 1 11 11 ILE H H 1 8.313 0.000 . . . . . A 11 ILE H . 25804 1 116 . 1 1 11 11 ILE HA H 1 4.410 0.000 . . . . . A 11 ILE HA . 25804 1 117 . 1 1 11 11 ILE HB H 1 1.598 0.000 . . . . . A 11 ILE HB . 25804 1 118 . 1 1 11 11 ILE HG12 H 1 0.937 0.000 . . . . . A 11 ILE HG12 . 25804 1 119 . 1 1 11 11 ILE HG13 H 1 1.289 0.000 . . . . . A 11 ILE HG13 . 25804 1 120 . 1 1 11 11 ILE HG21 H 1 0.747 0.000 . . . . . A 11 ILE HG21 . 25804 1 121 . 1 1 11 11 ILE HG22 H 1 0.747 0.000 . . . . . A 11 ILE HG22 . 25804 1 122 . 1 1 11 11 ILE HG23 H 1 0.747 0.000 . . . . . A 11 ILE HG23 . 25804 1 123 . 1 1 11 11 ILE HD11 H 1 0.734 0.000 . . . . . A 11 ILE HD11 . 25804 1 124 . 1 1 11 11 ILE HD12 H 1 0.734 0.000 . . . . . A 11 ILE HD12 . 25804 1 125 . 1 1 11 11 ILE HD13 H 1 0.734 0.000 . . . . . A 11 ILE HD13 . 25804 1 126 . 1 1 11 11 ILE CB C 13 42.112 0.000 . . . . . A 11 ILE CB . 25804 1 127 . 1 1 11 11 ILE CG1 C 13 26.722 0.000 . . . . . A 11 ILE CG1 . 25804 1 128 . 1 1 11 11 ILE CG2 C 13 17.847 0.000 . . . . . A 11 ILE CG2 . 25804 1 129 . 1 1 11 11 ILE CD1 C 13 13.501 0.000 . . . . . A 11 ILE CD1 . 25804 1 130 . 1 1 11 11 ILE N N 15 115.502 0.000 . . . . . A 11 ILE N . 25804 1 131 . 1 1 12 12 VAL H H 1 8.218 0.000 . . . . . A 12 VAL H . 25804 1 132 . 1 1 12 12 VAL HA H 1 4.521 0.000 . . . . . A 12 VAL HA . 25804 1 133 . 1 1 12 12 VAL HB H 1 2.035 0.000 . . . . . A 12 VAL HB . 25804 1 134 . 1 1 12 12 VAL HG11 H 1 0.869 0.000 . . . . . A 12 VAL HG11 . 25804 1 135 . 1 1 12 12 VAL HG12 H 1 0.869 0.000 . . . . . A 12 VAL HG12 . 25804 1 136 . 1 1 12 12 VAL HG13 H 1 0.869 0.000 . . . . . A 12 VAL HG13 . 25804 1 137 . 1 1 12 12 VAL HG21 H 1 0.816 0.000 . . . . . A 12 VAL HG21 . 25804 1 138 . 1 1 12 12 VAL HG22 H 1 0.816 0.000 . . . . . A 12 VAL HG22 . 25804 1 139 . 1 1 12 12 VAL HG23 H 1 0.816 0.000 . . . . . A 12 VAL HG23 . 25804 1 140 . 1 1 12 12 VAL CA C 13 57.736 0.000 . . . . . A 12 VAL CA . 25804 1 141 . 1 1 12 12 VAL CB C 13 34.704 0.000 . . . . . A 12 VAL CB . 25804 1 142 . 1 1 12 12 VAL CG1 C 13 21.426 0.000 . . . . . A 12 VAL CG1 . 25804 1 143 . 1 1 12 12 VAL CG2 C 13 20.635 0.000 . . . . . A 12 VAL CG2 . 25804 1 144 . 1 1 13 13 PRO HA H 1 4.119 0.000 . . . . . A 13 PRO HA . 25804 1 145 . 1 1 13 13 PRO HB2 H 1 2.164 0.003 . . . . . A 13 PRO HB2 . 25804 1 146 . 1 1 13 13 PRO HB3 H 1 1.796 0.000 . . . . . A 13 PRO HB3 . 25804 1 147 . 1 1 13 13 PRO HG2 H 1 1.781 0.000 . . . . . A 13 PRO HG2 . 25804 1 148 . 1 1 13 13 PRO HG3 H 1 1.388 0.000 . . . . . A 13 PRO HG3 . 25804 1 149 . 1 1 13 13 PRO HD2 H 1 3.590 0.000 . . . . . A 13 PRO HD2 . 25804 1 150 . 1 1 13 13 PRO HD3 H 1 3.654 0.000 . . . . . A 13 PRO HD3 . 25804 1 151 . 1 1 13 13 PRO CA C 13 64.402 0.000 . . . . . A 13 PRO CA . 25804 1 152 . 1 1 13 13 PRO CB C 13 31.742 0.000 . . . . . A 13 PRO CB . 25804 1 153 . 1 1 13 13 PRO CG C 13 27.509 0.000 . . . . . A 13 PRO CG . 25804 1 154 . 1 1 13 13 PRO CD C 13 50.568 0.000 . . . . . A 13 PRO CD . 25804 1 155 . 1 1 14 14 ILE H H 1 7.703 0.000 . . . . . A 14 ILE H . 25804 1 156 . 1 1 14 14 ILE HA H 1 4.117 0.000 . . . . . A 14 ILE HA . 25804 1 157 . 1 1 14 14 ILE HB H 1 1.378 0.000 . . . . . A 14 ILE HB . 25804 1 158 . 1 1 14 14 ILE HG12 H 1 1.083 0.000 . . . . . A 14 ILE HG12 . 25804 1 159 . 1 1 14 14 ILE HG13 H 1 1.388 0.000 . . . . . A 14 ILE HG13 . 25804 1 160 . 1 1 14 14 ILE HG21 H 1 0.813 0.000 . . . . . A 14 ILE HG21 . 25804 1 161 . 1 1 14 14 ILE HG22 H 1 0.813 0.000 . . . . . A 14 ILE HG22 . 25804 1 162 . 1 1 14 14 ILE HG23 H 1 0.813 0.000 . . . . . A 14 ILE HG23 . 25804 1 163 . 1 1 14 14 ILE HD11 H 1 0.820 0.000 . . . . . A 14 ILE HD11 . 25804 1 164 . 1 1 14 14 ILE HD12 H 1 0.820 0.000 . . . . . A 14 ILE HD12 . 25804 1 165 . 1 1 14 14 ILE HD13 H 1 0.820 0.000 . . . . . A 14 ILE HD13 . 25804 1 166 . 1 1 14 14 ILE CA C 13 55.871 0.000 . . . . . A 14 ILE CA . 25804 1 167 . 1 1 14 14 ILE CB C 13 42.329 0.000 . . . . . A 14 ILE CB . 25804 1 168 . 1 1 14 14 ILE CG1 C 13 27.762 0.000 . . . . . A 14 ILE CG1 . 25804 1 169 . 1 1 14 14 ILE CG2 C 13 17.629 0.000 . . . . . A 14 ILE CG2 . 25804 1 170 . 1 1 14 14 ILE CD1 C 13 12.771 0.000 . . . . . A 14 ILE CD1 . 25804 1 171 . 1 1 16 16 GLY H H 1 7.983 0.000 . . . . . A 16 GLY H . 25804 1 172 . 1 1 16 16 GLY HA2 H 1 4.068 0.000 . . . . . A 16 GLY HA2 . 25804 1 173 . 1 1 16 16 GLY HA3 H 1 3.376 0.000 . . . . . A 16 GLY HA3 . 25804 1 174 . 1 1 16 16 GLY CA C 13 45.406 0.000 . . . . . A 16 GLY CA . 25804 1 175 . 1 1 16 16 GLY N N 15 106.027 0.000 . . . . . A 16 GLY N . 25804 1 176 . 1 1 17 17 PHE H H 1 7.690 0.000 . . . . . A 17 PHE H . 25804 1 177 . 1 1 17 17 PHE HA H 1 4.509 0.000 . . . . . A 17 PHE HA . 25804 1 178 . 1 1 17 17 PHE HB2 H 1 2.788 0.003 . . . . . A 17 PHE HB2 . 25804 1 179 . 1 1 17 17 PHE HB3 H 1 2.978 0.000 . . . . . A 17 PHE HB3 . 25804 1 180 . 1 1 17 17 PHE HD1 H 1 7.146 0.000 . . . . . A 17 PHE HD1 . 25804 1 181 . 1 1 17 17 PHE HD2 H 1 7.146 0.000 . . . . . A 17 PHE HD2 . 25804 1 182 . 1 1 17 17 PHE HE1 H 1 6.724 0.000 . . . . . A 17 PHE HE1 . 25804 1 183 . 1 1 17 17 PHE HE2 H 1 6.724 0.000 . . . . . A 17 PHE HE2 . 25804 1 184 . 1 1 17 17 PHE CB C 13 39.503 0.000 . . . . . A 17 PHE CB . 25804 1 185 . 1 1 17 17 PHE CD1 C 13 131.853 0.000 . . . . . A 17 PHE CD1 . 25804 1 186 . 1 1 17 17 PHE CE1 C 13 133.353 0.000 . . . . . A 17 PHE CE1 . 25804 1 187 . 1 1 18 18 VAL H H 1 7.549 0.000 . . . . . A 18 VAL H . 25804 1 188 . 1 1 18 18 VAL HA H 1 4.893 0.000 . . . . . A 18 VAL HA . 25804 1 189 . 1 1 18 18 VAL HB H 1 1.681 0.006 . . . . . A 18 VAL HB . 25804 1 190 . 1 1 18 18 VAL HG11 H 1 0.761 0.000 . . . . . A 18 VAL HG11 . 25804 1 191 . 1 1 18 18 VAL HG12 H 1 0.761 0.000 . . . . . A 18 VAL HG12 . 25804 1 192 . 1 1 18 18 VAL HG13 H 1 0.761 0.000 . . . . . A 18 VAL HG13 . 25804 1 193 . 1 1 18 18 VAL HG21 H 1 0.592 0.000 . . . . . A 18 VAL HG21 . 25804 1 194 . 1 1 18 18 VAL HG22 H 1 0.592 0.000 . . . . . A 18 VAL HG22 . 25804 1 195 . 1 1 18 18 VAL HG23 H 1 0.592 0.000 . . . . . A 18 VAL HG23 . 25804 1 196 . 1 1 18 18 VAL CA C 13 58.728 0.000 . . . . . A 18 VAL CA . 25804 1 197 . 1 1 18 18 VAL CB C 13 35.994 0.000 . . . . . A 18 VAL CB . 25804 1 198 . 1 1 18 18 VAL CG1 C 13 21.621 0.000 . . . . . A 18 VAL CG1 . 25804 1 199 . 1 1 18 18 VAL CG2 C 13 21.562 0.000 . . . . . A 18 VAL CG2 . 25804 1 200 . 1 1 19 19 TYR H H 1 7.528 0.000 . . . . . A 19 TYR H . 25804 1 201 . 1 1 19 19 TYR HA H 1 4.419 0.000 . . . . . A 19 TYR HA . 25804 1 202 . 1 1 19 19 TYR HB2 H 1 2.770 0.000 . . . . . A 19 TYR HB2 . 25804 1 203 . 1 1 19 19 TYR HB3 H 1 3.003 0.000 . . . . . A 19 TYR HB3 . 25804 1 204 . 1 1 19 19 TYR HD1 H 1 6.975 0.000 . . . . . A 19 TYR HD1 . 25804 1 205 . 1 1 19 19 TYR HD2 H 1 6.975 0.000 . . . . . A 19 TYR HD2 . 25804 1 206 . 1 1 19 19 TYR HE1 H 1 6.665 0.000 . . . . . A 19 TYR HE1 . 25804 1 207 . 1 1 19 19 TYR HE2 H 1 6.665 0.000 . . . . . A 19 TYR HE2 . 25804 1 208 . 1 1 19 19 TYR CB C 13 39.210 0.000 . . . . . A 19 TYR CB . 25804 1 209 . 1 1 19 19 TYR CD1 C 13 133.043 0.000 . . . . . A 19 TYR CD1 . 25804 1 210 . 1 1 19 19 TYR CE2 C 13 117.939 0.000 . . . . . A 19 TYR CE2 . 25804 1 211 . 1 1 20 20 CYS H H 1 8.399 0.000 . . . . . A 20 CYS H . 25804 1 212 . 1 1 20 20 CYS HA H 1 4.912 0.000 . . . . . A 20 CYS HA . 25804 1 213 . 1 1 20 20 CYS HB2 H 1 2.477 0.000 . . . . . A 20 CYS HB2 . 25804 1 214 . 1 1 20 20 CYS HB3 H 1 2.940 0.006 . . . . . A 20 CYS HB3 . 25804 1 215 . 1 1 20 20 CYS CA C 13 55.045 0.000 . . . . . A 20 CYS CA . 25804 1 216 . 1 1 20 20 CYS CB C 13 40.529 0.000 . . . . . A 20 CYS CB . 25804 1 217 . 1 1 21 21 CYS H H 1 9.291 0.000 . . . . . A 21 CYS H . 25804 1 218 . 1 1 21 21 CYS HA H 1 4.628 0.000 . . . . . A 21 CYS HA . 25804 1 219 . 1 1 21 21 CYS HB2 H 1 2.220 0.000 . . . . . A 21 CYS HB2 . 25804 1 220 . 1 1 21 21 CYS HB3 H 1 3.192 0.000 . . . . . A 21 CYS HB3 . 25804 1 221 . 1 1 21 21 CYS CA C 13 53.306 0.000 . . . . . A 21 CYS CA . 25804 1 222 . 1 1 21 21 CYS CB C 13 37.726 0.000 . . . . . A 21 CYS CB . 25804 1 223 . 1 1 21 21 CYS N N 15 121.142 0.000 . . . . . A 21 CYS N . 25804 1 224 . 1 1 22 22 PRO HA H 1 4.216 0.000 . . . . . A 22 PRO HA . 25804 1 225 . 1 1 22 22 PRO HB2 H 1 2.228 0.000 . . . . . A 22 PRO HB2 . 25804 1 226 . 1 1 22 22 PRO HB3 H 1 1.724 0.000 . . . . . A 22 PRO HB3 . 25804 1 227 . 1 1 22 22 PRO HG2 H 1 1.959 0.000 . . . . . A 22 PRO HG2 . 25804 1 228 . 1 1 22 22 PRO HG3 H 1 2.051 0.000 . . . . . A 22 PRO HG3 . 25804 1 229 . 1 1 22 22 PRO HD2 H 1 3.503 0.000 . . . . . A 22 PRO HD2 . 25804 1 230 . 1 1 22 22 PRO HD3 H 1 3.842 0.000 . . . . . A 22 PRO HD3 . 25804 1 231 . 1 1 22 22 PRO CA C 13 64.242 0.000 . . . . . A 22 PRO CA . 25804 1 232 . 1 1 22 22 PRO CB C 13 31.749 0.000 . . . . . A 22 PRO CB . 25804 1 233 . 1 1 22 22 PRO CG C 13 27.773 0.000 . . . . . A 22 PRO CG . 25804 1 234 . 1 1 22 22 PRO CD C 13 50.470 0.000 . . . . . A 22 PRO CD . 25804 1 235 . 1 1 23 23 GLY H H 1 8.603 0.000 . . . . . A 23 GLY H . 25804 1 236 . 1 1 23 23 GLY HA2 H 1 4.205 0.000 . . . . . A 23 GLY HA2 . 25804 1 237 . 1 1 23 23 GLY HA3 H 1 3.425 0.000 . . . . . A 23 GLY HA3 . 25804 1 238 . 1 1 23 23 GLY CA C 13 44.618 0.000 . . . . . A 23 GLY CA . 25804 1 239 . 1 1 23 23 GLY N N 15 111.521 0.000 . . . . . A 23 GLY N . 25804 1 240 . 1 1 24 24 LEU H H 1 7.774 0.000 . . . . . A 24 LEU H . 25804 1 241 . 1 1 24 24 LEU HA H 1 4.706 0.000 . . . . . A 24 LEU HA . 25804 1 242 . 1 1 24 24 LEU HB2 H 1 1.013 0.000 . . . . . A 24 LEU HB2 . 25804 1 243 . 1 1 24 24 LEU HB3 H 1 2.021 0.000 . . . . . A 24 LEU HB3 . 25804 1 244 . 1 1 24 24 LEU HG H 1 1.244 0.000 . . . . . A 24 LEU HG . 25804 1 245 . 1 1 24 24 LEU HD11 H 1 0.659 0.000 . . . . . A 24 LEU HD11 . 25804 1 246 . 1 1 24 24 LEU HD12 H 1 0.659 0.000 . . . . . A 24 LEU HD12 . 25804 1 247 . 1 1 24 24 LEU HD13 H 1 0.659 0.000 . . . . . A 24 LEU HD13 . 25804 1 248 . 1 1 24 24 LEU HD21 H 1 0.487 0.000 . . . . . A 24 LEU HD21 . 25804 1 249 . 1 1 24 24 LEU HD22 H 1 0.487 0.000 . . . . . A 24 LEU HD22 . 25804 1 250 . 1 1 24 24 LEU HD23 H 1 0.487 0.000 . . . . . A 24 LEU HD23 . 25804 1 251 . 1 1 24 24 LEU CA C 13 52.692 0.000 . . . . . A 24 LEU CA . 25804 1 252 . 1 1 24 24 LEU CB C 13 44.385 0.000 . . . . . A 24 LEU CB . 25804 1 253 . 1 1 24 24 LEU CG C 13 26.543 0.000 . . . . . A 24 LEU CG . 25804 1 254 . 1 1 24 24 LEU CD1 C 13 26.778 0.000 . . . . . A 24 LEU CD1 . 25804 1 255 . 1 1 24 24 LEU CD2 C 13 22.960 0.000 . . . . . A 24 LEU CD2 . 25804 1 256 . 1 1 24 24 LEU N N 15 119.440 0.000 . . . . . A 24 LEU N . 25804 1 257 . 1 1 25 25 ILE H H 1 8.265 0.000 . . . . . A 25 ILE H . 25804 1 258 . 1 1 25 25 ILE HA H 1 4.438 0.000 . . . . . A 25 ILE HA . 25804 1 259 . 1 1 25 25 ILE HB H 1 1.625 0.000 . . . . . A 25 ILE HB . 25804 1 260 . 1 1 25 25 ILE HG12 H 1 0.931 0.000 . . . . . A 25 ILE HG12 . 25804 1 261 . 1 1 25 25 ILE HG13 H 1 1.263 0.000 . . . . . A 25 ILE HG13 . 25804 1 262 . 1 1 25 25 ILE HG21 H 1 0.745 0.000 . . . . . A 25 ILE HG21 . 25804 1 263 . 1 1 25 25 ILE HG22 H 1 0.745 0.000 . . . . . A 25 ILE HG22 . 25804 1 264 . 1 1 25 25 ILE HG23 H 1 0.745 0.000 . . . . . A 25 ILE HG23 . 25804 1 265 . 1 1 25 25 ILE HD11 H 1 0.745 0.000 . . . . . A 25 ILE HD11 . 25804 1 266 . 1 1 25 25 ILE HD12 H 1 0.745 0.000 . . . . . A 25 ILE HD12 . 25804 1 267 . 1 1 25 25 ILE HD13 H 1 0.745 0.000 . . . . . A 25 ILE HD13 . 25804 1 268 . 1 1 25 25 ILE CB C 13 42.336 0.000 . . . . . A 25 ILE CB . 25804 1 269 . 1 1 25 25 ILE CG1 C 13 26.785 0.000 . . . . . A 25 ILE CG1 . 25804 1 270 . 1 1 25 25 ILE CG2 C 13 17.558 0.000 . . . . . A 25 ILE CG2 . 25804 1 271 . 1 1 25 25 ILE CD1 C 13 13.343 0.000 . . . . . A 25 ILE CD1 . 25804 1 272 . 1 1 25 25 ILE N N 15 114.487 0.000 . . . . . A 25 ILE N . 25804 1 273 . 1 1 26 26 CYS H H 1 8.668 0.000 . . . . . A 26 CYS H . 25804 1 274 . 1 1 26 26 CYS HA H 1 4.624 0.000 . . . . . A 26 CYS HA . 25804 1 275 . 1 1 26 26 CYS HB2 H 1 2.936 0.000 . . . . . A 26 CYS HB2 . 25804 1 276 . 1 1 26 26 CYS HB3 H 1 2.987 0.000 . . . . . A 26 CYS HB3 . 25804 1 277 . 1 1 26 26 CYS CA C 13 55.914 0.000 . . . . . A 26 CYS CA . 25804 1 278 . 1 1 26 26 CYS CB C 13 39.778 0.000 . . . . . A 26 CYS CB . 25804 1 279 . 1 1 26 26 CYS N N 15 123.741 0.000 . . . . . A 26 CYS N . 25804 1 280 . 1 1 27 27 GLY H H 1 8.330 0.000 . . . . . A 27 GLY H . 25804 1 281 . 1 1 27 27 GLY HA2 H 1 4.396 0.000 . . . . . A 27 GLY HA2 . 25804 1 282 . 1 1 27 27 GLY HA3 H 1 3.623 0.000 . . . . . A 27 GLY HA3 . 25804 1 283 . 1 1 27 27 GLY CA C 13 43.012 0.000 . . . . . A 27 GLY CA . 25804 1 284 . 1 1 27 27 GLY N N 15 118.253 0.000 . . . . . A 27 GLY N . 25804 1 285 . 1 1 28 28 PRO HA H 1 4.490 0.000 . . . . . A 28 PRO HA . 25804 1 286 . 1 1 28 28 PRO HB2 H 1 2.282 0.000 . . . . . A 28 PRO HB2 . 25804 1 287 . 1 1 28 28 PRO HB3 H 1 1.772 0.000 . . . . . A 28 PRO HB3 . 25804 1 288 . 1 1 28 28 PRO HG2 H 1 1.974 0.004 . . . . . A 28 PRO HG2 . 25804 1 289 . 1 1 28 28 PRO HG3 H 1 2.053 0.006 . . . . . A 28 PRO HG3 . 25804 1 290 . 1 1 28 28 PRO HD2 H 1 3.611 0.000 . . . . . A 28 PRO HD2 . 25804 1 291 . 1 1 28 28 PRO HD3 H 1 3.611 0.000 . . . . . A 28 PRO HD3 . 25804 1 292 . 1 1 28 28 PRO CA C 13 62.587 0.000 . . . . . A 28 PRO CA . 25804 1 293 . 1 1 28 28 PRO CB C 13 27.868 0.000 . . . . . A 28 PRO CB . 25804 1 294 . 1 1 28 28 PRO CG C 13 27.520 0.000 . . . . . A 28 PRO CG . 25804 1 295 . 1 1 28 28 PRO CD C 13 50.176 0.000 . . . . . A 28 PRO CD . 25804 1 296 . 1 1 29 29 PHE H H 1 8.257 0.000 . . . . . A 29 PHE H . 25804 1 297 . 1 1 29 29 PHE HA H 1 3.643 0.000 . . . . . A 29 PHE HA . 25804 1 298 . 1 1 29 29 PHE HB2 H 1 3.508 0.000 . . . . . A 29 PHE HB2 . 25804 1 299 . 1 1 29 29 PHE HB3 H 1 3.634 0.000 . . . . . A 29 PHE HB3 . 25804 1 300 . 1 1 29 29 PHE HD1 H 1 7.254 0.000 . . . . . A 29 PHE HD1 . 25804 1 301 . 1 1 29 29 PHE HD2 H 1 7.254 0.000 . . . . . A 29 PHE HD2 . 25804 1 302 . 1 1 29 29 PHE HE1 H 1 7.318 0.000 . . . . . A 29 PHE HE1 . 25804 1 303 . 1 1 29 29 PHE HE2 H 1 7.318 0.000 . . . . . A 29 PHE HE2 . 25804 1 304 . 1 1 29 29 PHE CA C 13 50.361 0.000 . . . . . A 29 PHE CA . 25804 1 305 . 1 1 29 29 PHE CB C 13 37.549 0.000 . . . . . A 29 PHE CB . 25804 1 306 . 1 1 29 29 PHE N N 15 110.773 0.000 . . . . . A 29 PHE N . 25804 1 307 . 1 1 30 30 VAL H H 1 6.842 0.000 . . . . . A 30 VAL H . 25804 1 308 . 1 1 30 30 VAL HA H 1 4.998 0.000 . . . . . A 30 VAL HA . 25804 1 309 . 1 1 30 30 VAL HB H 1 1.602 0.000 . . . . . A 30 VAL HB . 25804 1 310 . 1 1 30 30 VAL HG11 H 1 0.597 0.000 . . . . . A 30 VAL HG11 . 25804 1 311 . 1 1 30 30 VAL HG12 H 1 0.597 0.000 . . . . . A 30 VAL HG12 . 25804 1 312 . 1 1 30 30 VAL HG13 H 1 0.597 0.000 . . . . . A 30 VAL HG13 . 25804 1 313 . 1 1 30 30 VAL HG21 H 1 0.710 0.000 . . . . . A 30 VAL HG21 . 25804 1 314 . 1 1 30 30 VAL HG22 H 1 0.710 0.000 . . . . . A 30 VAL HG22 . 25804 1 315 . 1 1 30 30 VAL HG23 H 1 0.710 0.000 . . . . . A 30 VAL HG23 . 25804 1 316 . 1 1 30 30 VAL CA C 13 58.219 0.000 . . . . . A 30 VAL CA . 25804 1 317 . 1 1 30 30 VAL CB C 13 36.646 0.000 . . . . . A 30 VAL CB . 25804 1 318 . 1 1 30 30 VAL CG1 C 13 21.553 0.000 . . . . . A 30 VAL CG1 . 25804 1 319 . 1 1 30 30 VAL CG2 C 13 21.559 0.000 . . . . . A 30 VAL CG2 . 25804 1 320 . 1 1 30 30 VAL N N 15 108.125 0.000 . . . . . A 30 VAL N . 25804 1 321 . 1 1 31 31 CYS H H 1 8.515 0.000 . . . . . A 31 CYS H . 25804 1 322 . 1 1 31 31 CYS HA H 1 4.931 0.000 . . . . . A 31 CYS HA . 25804 1 323 . 1 1 31 31 CYS HB2 H 1 2.464 0.000 . . . . . A 31 CYS HB2 . 25804 1 324 . 1 1 31 31 CYS HB3 H 1 3.013 0.000 . . . . . A 31 CYS HB3 . 25804 1 325 . 1 1 31 31 CYS CA C 13 55.292 0.000 . . . . . A 31 CYS CA . 25804 1 326 . 1 1 31 31 CYS CB C 13 40.733 0.000 . . . . . A 31 CYS CB . 25804 1 327 . 1 1 31 31 CYS N N 15 121.703 0.000 . . . . . A 31 CYS N . 25804 1 328 . 1 1 32 32 VAL H H 1 9.485 0.000 . . . . . A 32 VAL H . 25804 1 329 . 1 1 32 32 VAL HA H 1 4.226 0.000 . . . . . A 32 VAL HA . 25804 1 330 . 1 1 32 32 VAL HB H 1 2.063 0.000 . . . . . A 32 VAL HB . 25804 1 331 . 1 1 32 32 VAL HG11 H 1 0.810 0.000 . . . . . A 32 VAL HG11 . 25804 1 332 . 1 1 32 32 VAL HG12 H 1 0.810 0.000 . . . . . A 32 VAL HG12 . 25804 1 333 . 1 1 32 32 VAL HG13 H 1 0.810 0.000 . . . . . A 32 VAL HG13 . 25804 1 334 . 1 1 32 32 VAL HG21 H 1 0.740 0.000 . . . . . A 32 VAL HG21 . 25804 1 335 . 1 1 32 32 VAL HG22 H 1 0.740 0.000 . . . . . A 32 VAL HG22 . 25804 1 336 . 1 1 32 32 VAL HG23 H 1 0.740 0.000 . . . . . A 32 VAL HG23 . 25804 1 337 . 1 1 32 32 VAL CA C 13 59.273 0.000 . . . . . A 32 VAL CA . 25804 1 338 . 1 1 32 32 VAL CB C 13 34.730 0.000 . . . . . A 32 VAL CB . 25804 1 339 . 1 1 32 32 VAL CG1 C 13 23.298 0.000 . . . . . A 32 VAL CG1 . 25804 1 340 . 1 1 32 32 VAL CG2 C 13 21.940 0.000 . . . . . A 32 VAL CG2 . 25804 1 341 . 1 1 32 32 VAL N N 15 117.995 0.000 . . . . . A 32 VAL N . 25804 1 stop_ save_