data_30711 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30711 _Entry.Title ; NMR Solution Structure of Excelsatoxin A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-01-09 _Entry.Accession_date 2020-01-09 _Entry.Last_release_date 2020-05-06 _Entry.Original_release_date 2020-05-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 P. Harvey P. J. . . 30711 2 T. Durek T. . . . 30711 3 D. Craik D. J. . . 30711 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ICK peptide' . 30711 TOXIN . 30711 'inhibitor cystine knot' . 30711 'plant toxin' . 30711 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30711 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 89 30711 '15N chemical shifts' 28 30711 '1H chemical shifts' 239 30711 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2020-09-28 . original BMRB . 30711 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6VH8 'BMRB Entry Tracking System' 30711 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30711 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32938666 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Neurotoxic peptides from the venom of the giant Australian stinging tree ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Adv.' _Citation.Journal_name_full 'Science advances' _Citation.Journal_volume 6 _Citation.Journal_issue 38 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2375-2548 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2020 _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 Edward Gilding E. K. . . 30711 1 2 Sina Jami S. . . . 30711 1 3 Jennifer Deuis J. R. . . 30711 1 4 Mathilde Israel M. R. . . 30711 1 5 Peta Harvey P. J. . . 30711 1 6 Aaron Poth A. G. . . 30711 1 7 Fabian Rehm . . . . 30711 1 8 Jennifer Stow J. L. . . 30711 1 9 Samuel Robinson S. D. . . 30711 1 10 Kuok Yap K. . . . 30711 1 11 Darren Brown D. L. . . 30711 1 12 Brett Hamilton B. R. . . 30711 1 13 David Andersson D. . . . 30711 1 14 David Craik D. J. . . 30711 1 15 Irina Vetter I. . . . 30711 1 16 Thomas Durek T. . . . 30711 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30711 _Assembly.ID 1 _Assembly.Name 'Excelsatoxin A' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 30711 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . . . 30711 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 23 23 SG . . . . . . . . . . . . 30711 1 3 disulfide single . 1 . 1 CYS 17 17 SG . 1 . 1 CYS 32 32 SG . . . . . . . . . . . . 30711 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30711 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; LPRCDSPFCSLFRIGLCGDK CTCVPLPIFGLCVPDV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3888.710 _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 . LEU . 30711 1 2 . PRO . 30711 1 3 . ARG . 30711 1 4 . CYS . 30711 1 5 . ASP . 30711 1 6 . SER . 30711 1 7 . PRO . 30711 1 8 . PHE . 30711 1 9 . CYS . 30711 1 10 . SER . 30711 1 11 . LEU . 30711 1 12 . PHE . 30711 1 13 . ARG . 30711 1 14 . ILE . 30711 1 15 . GLY . 30711 1 16 . LEU . 30711 1 17 . CYS . 30711 1 18 . GLY . 30711 1 19 . ASP . 30711 1 20 . LYS . 30711 1 21 . CYS . 30711 1 22 . THR . 30711 1 23 . CYS . 30711 1 24 . VAL . 30711 1 25 . PRO . 30711 1 26 . LEU . 30711 1 27 . PRO . 30711 1 28 . ILE . 30711 1 29 . PHE . 30711 1 30 . GLY . 30711 1 31 . LEU . 30711 1 32 . CYS . 30711 1 33 . VAL . 30711 1 34 . PRO . 30711 1 35 . ASP . 30711 1 36 . VAL . 30711 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 . LEU 1 1 30711 1 . PRO 2 2 30711 1 . ARG 3 3 30711 1 . CYS 4 4 30711 1 . ASP 5 5 30711 1 . SER 6 6 30711 1 . PRO 7 7 30711 1 . PHE 8 8 30711 1 . CYS 9 9 30711 1 . SER 10 10 30711 1 . LEU 11 11 30711 1 . PHE 12 12 30711 1 . ARG 13 13 30711 1 . ILE 14 14 30711 1 . GLY 15 15 30711 1 . LEU 16 16 30711 1 . CYS 17 17 30711 1 . GLY 18 18 30711 1 . ASP 19 19 30711 1 . LYS 20 20 30711 1 . CYS 21 21 30711 1 . THR 22 22 30711 1 . CYS 23 23 30711 1 . VAL 24 24 30711 1 . PRO 25 25 30711 1 . LEU 26 26 30711 1 . PRO 27 27 30711 1 . ILE 28 28 30711 1 . PHE 29 29 30711 1 . GLY 30 30 30711 1 . LEU 31 31 30711 1 . CYS 32 32 30711 1 . VAL 33 33 30711 1 . PRO 34 34 30711 1 . ASP 35 35 30711 1 . VAL 36 36 30711 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 30711 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 647263 organism . 'Dendrocnide excelsa' 'Dendrocnide excelsa' . . Eukaryota Viridiplantae Dendrocnide excelsa . . . . . . . . . . . . . 30711 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 30711 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30711 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30711 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM peptide, 70% H2O/30% CD3CN' _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 peptide 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM 0.1 . . . 30711 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30711 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM peptide, 70% D2O/30% CD3CN' _Sample.Aggregate_sample_number . _Sample.Solvent_system '70% D2O/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 peptide 'natural abundance' . . 1 $entity_1 . . 1 . . mM 0.1 . . . 30711 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30711 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . 'Not defined' 30711 1 pH 3.0 . pH 30711 1 pressure 1 . atm 30711 1 temperature 298 . K 30711 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30711 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30711 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 30711 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30711 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30711 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30711 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30711 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30711 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 30711 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30711 _Software.ID 4 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30711 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30711 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30711 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30711 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 30711 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 600 . . . 30711 1 2 NMR_spectrometer_2 Bruker 'AVANCE NEO' . 900 . . . 30711 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 30711 _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-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30711 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30711 1 3 '2D 1H-1H ECOSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30711 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30711 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30711 1 6 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30711 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30711 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.77 internal indirect 0.251449530 . . . . . 30711 1 H 1 water protons . . . . ppm 4.77 internal direct 1.0 . . . . . 30711 1 N 15 water protons . . . . ppm 4.77 internal indirect 0.101329118 . . . . . 30711 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30711 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.01 _Assigned_chem_shift_list.Chem_shift_15N_err 0.01 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 30711 1 2 '2D 1H-1H NOESY' . . . 30711 1 3 '2D 1H-1H ECOSY' . . . 30711 1 4 '2D 1H-1H TOCSY' . . . 30711 1 5 '2D 1H-15N HSQC' . . . 30711 1 6 '2D 1H-13C HSQC aliphatic' . . . 30711 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 LEU HA H 1 4.119 0.005 . 1 . . . . A 1 LEU HA . 30711 1 2 . 1 . 1 1 1 LEU HB2 H 1 1.575 0.005 . 2 . . . . A 1 LEU HB2 . 30711 1 3 . 1 . 1 1 1 LEU HB3 H 1 1.575 0.005 . 2 . . . . A 1 LEU HB3 . 30711 1 4 . 1 . 1 1 1 LEU HG H 1 1.667 0.006 . 1 . . . . A 1 LEU HG . 30711 1 5 . 1 . 1 1 1 LEU HD11 H 1 0.890 0.003 . . . . . . A 1 LEU HD11 . 30711 1 6 . 1 . 1 1 1 LEU HD12 H 1 0.890 0.003 . . . . . . A 1 LEU HD12 . 30711 1 7 . 1 . 1 1 1 LEU HD13 H 1 0.890 0.003 . . . . . . A 1 LEU HD13 . 30711 1 8 . 1 . 1 1 1 LEU CA C 13 53.284 0.000 . 1 . . . . A 1 LEU CA . 30711 1 9 . 1 . 1 1 1 LEU CB C 13 41.955 0.050 . 1 . . . . A 1 LEU CB . 30711 1 10 . 1 . 1 2 2 PRO HA H 1 4.356 0.008 . 1 . . . . A 2 PRO HA . 30711 1 11 . 1 . 1 2 2 PRO HB2 H 1 1.814 0.002 . 2 . . . . A 2 PRO HB2 . 30711 1 12 . 1 . 1 2 2 PRO HB3 H 1 2.178 0.005 . 2 . . . . A 2 PRO HB3 . 30711 1 13 . 1 . 1 2 2 PRO HG2 H 1 1.917 0.005 . 2 . . . . A 2 PRO HG2 . 30711 1 14 . 1 . 1 2 2 PRO HG3 H 1 1.972 0.007 . 2 . . . . A 2 PRO HG3 . 30711 1 15 . 1 . 1 2 2 PRO HD2 H 1 3.432 0.004 . 2 . . . . A 2 PRO HD2 . 30711 1 16 . 1 . 1 2 2 PRO HD3 H 1 3.619 0.004 . 2 . . . . A 2 PRO HD3 . 30711 1 17 . 1 . 1 2 2 PRO CA C 13 63.168 0.000 . 1 . . . . A 2 PRO CA . 30711 1 18 . 1 . 1 2 2 PRO CB C 13 32.340 0.024 . 1 . . . . A 2 PRO CB . 30711 1 19 . 1 . 1 2 2 PRO CG C 13 27.674 0.044 . 1 . . . . A 2 PRO CG . 30711 1 20 . 1 . 1 2 2 PRO CD C 13 50.739 0.031 . 1 . . . . A 2 PRO CD . 30711 1 21 . 1 . 1 3 3 ARG H H 1 7.989 0.002 . 1 . . . . A 3 ARG H . 30711 1 22 . 1 . 1 3 3 ARG HA H 1 4.210 0.007 . 1 . . . . A 3 ARG HA . 30711 1 23 . 1 . 1 3 3 ARG HB2 H 1 1.605 0.003 . 2 . . . . A 3 ARG HB2 . 30711 1 24 . 1 . 1 3 3 ARG HB3 H 1 1.711 0.004 . 2 . . . . A 3 ARG HB3 . 30711 1 25 . 1 . 1 3 3 ARG HG2 H 1 1.551 0.000 . 2 . . . . A 3 ARG HG2 . 30711 1 26 . 1 . 1 3 3 ARG HG3 H 1 1.551 0.000 . 2 . . . . A 3 ARG HG3 . 30711 1 27 . 1 . 1 3 3 ARG HD2 H 1 3.069 0.003 . 2 . . . . A 3 ARG HD2 . 30711 1 28 . 1 . 1 3 3 ARG HD3 H 1 3.069 0.003 . 2 . . . . A 3 ARG HD3 . 30711 1 29 . 1 . 1 3 3 ARG HE H 1 7.085 0.000 . 1 . . . . A 3 ARG HE . 30711 1 30 . 1 . 1 3 3 ARG CA C 13 55.795 0.000 . 1 . . . . A 3 ARG CA . 30711 1 31 . 1 . 1 3 3 ARG CB C 13 31.714 0.000 . 1 . . . . A 3 ARG CB . 30711 1 32 . 1 . 1 3 3 ARG CG C 13 27.170 0.000 . 1 . . . . A 3 ARG CG . 30711 1 33 . 1 . 1 3 3 ARG CD C 13 43.448 0.000 . 1 . . . . A 3 ARG CD . 30711 1 34 . 1 . 1 3 3 ARG N N 15 119.173 0.000 . 1 . . . . A 3 ARG N . 30711 1 35 . 1 . 1 4 4 CYS H H 1 7.931 0.004 . 1 . . . . A 4 CYS H . 30711 1 36 . 1 . 1 4 4 CYS HA H 1 4.748 0.006 . 1 . . . . A 4 CYS HA . 30711 1 37 . 1 . 1 4 4 CYS HB2 H 1 2.536 0.005 . 2 . . . . A 4 CYS HB2 . 30711 1 38 . 1 . 1 4 4 CYS HB3 H 1 3.296 0.005 . 2 . . . . A 4 CYS HB3 . 30711 1 39 . 1 . 1 4 4 CYS CA C 13 52.729 0.000 . 1 . . . . A 4 CYS CA . 30711 1 40 . 1 . 1 4 4 CYS CB C 13 40.171 0.000 . 1 . . . . A 4 CYS CB . 30711 1 41 . 1 . 1 4 4 CYS N N 15 116.989 0.000 . 1 . . . . A 4 CYS N . 30711 1 42 . 1 . 1 5 5 ASP H H 1 7.671 0.007 . 1 . . . . A 5 ASP H . 30711 1 43 . 1 . 1 5 5 ASP HA H 1 4.286 0.006 . 1 . . . . A 5 ASP HA . 30711 1 44 . 1 . 1 5 5 ASP HB2 H 1 2.556 0.009 . 2 . . . . A 5 ASP HB2 . 30711 1 45 . 1 . 1 5 5 ASP HB3 H 1 2.784 0.002 . 2 . . . . A 5 ASP HB3 . 30711 1 46 . 1 . 1 5 5 ASP CA C 13 55.318 0.000 . 1 . . . . A 5 ASP CA . 30711 1 47 . 1 . 1 5 5 ASP CB C 13 38.238 0.000 . 1 . . . . A 5 ASP CB . 30711 1 48 . 1 . 1 5 5 ASP N N 15 118.214 0.000 . 1 . . . . A 5 ASP N . 30711 1 49 . 1 . 1 6 6 SER H H 1 6.878 0.007 . 1 . . . . A 6 SER H . 30711 1 50 . 1 . 1 6 6 SER HA H 1 4.655 0.007 . 1 . . . . A 6 SER HA . 30711 1 51 . 1 . 1 6 6 SER HB2 H 1 3.380 0.005 . 2 . . . . A 6 SER HB2 . 30711 1 52 . 1 . 1 6 6 SER HB3 H 1 3.601 0.003 . 2 . . . . A 6 SER HB3 . 30711 1 53 . 1 . 1 6 6 SER CA C 13 54.079 0.000 . 1 . . . . A 6 SER CA . 30711 1 54 . 1 . 1 6 6 SER CB C 13 65.245 0.007 . 1 . . . . A 6 SER CB . 30711 1 55 . 1 . 1 6 6 SER N N 15 109.957 0.000 . 1 . . . . A 6 SER N . 30711 1 56 . 1 . 1 7 7 PRO HA H 1 4.238 0.006 . 1 . . . . A 7 PRO HA . 30711 1 57 . 1 . 1 7 7 PRO HB2 H 1 1.971 0.000 . 2 . . . . A 7 PRO HB2 . 30711 1 58 . 1 . 1 7 7 PRO HB3 H 1 2.085 0.006 . 2 . . . . A 7 PRO HB3 . 30711 1 59 . 1 . 1 7 7 PRO HG2 H 1 1.675 0.000 . 2 . . . . A 7 PRO HG2 . 30711 1 60 . 1 . 1 7 7 PRO HG3 H 1 1.723 0.002 . 2 . . . . A 7 PRO HG3 . 30711 1 61 . 1 . 1 7 7 PRO HD2 H 1 3.546 0.003 . 2 . . . . A 7 PRO HD2 . 30711 1 62 . 1 . 1 7 7 PRO HD3 H 1 3.676 0.005 . 2 . . . . A 7 PRO HD3 . 30711 1 63 . 1 . 1 7 7 PRO CA C 13 63.577 0.000 . 1 . . . . A 7 PRO CA . 30711 1 64 . 1 . 1 7 7 PRO CB C 13 32.262 0.000 . 1 . . . . A 7 PRO CB . 30711 1 65 . 1 . 1 7 7 PRO CD C 13 50.719 0.030 . 1 . . . . A 7 PRO CD . 30711 1 66 . 1 . 1 8 8 PHE H H 1 6.914 0.008 . 1 . . . . A 8 PHE H . 30711 1 67 . 1 . 1 8 8 PHE HA H 1 5.496 0.003 . 1 . . . . A 8 PHE HA . 30711 1 68 . 1 . 1 8 8 PHE HB2 H 1 2.782 0.006 . 2 . . . . A 8 PHE HB2 . 30711 1 69 . 1 . 1 8 8 PHE HB3 H 1 3.315 0.007 . 2 . . . . A 8 PHE HB3 . 30711 1 70 . 1 . 1 8 8 PHE HD1 H 1 7.205 0.000 . 3 . . . . A 8 PHE HD1 . 30711 1 71 . 1 . 1 8 8 PHE HD2 H 1 7.205 0.000 . 3 . . . . A 8 PHE HD2 . 30711 1 72 . 1 . 1 8 8 PHE CA C 13 54.936 0.000 . 1 . . . . A 8 PHE CA . 30711 1 73 . 1 . 1 8 8 PHE CB C 13 43.537 0.007 . 1 . . . . A 8 PHE CB . 30711 1 74 . 1 . 1 8 8 PHE N N 15 113.085 0.000 . 1 . . . . A 8 PHE N . 30711 1 75 . 1 . 1 9 9 CYS H H 1 8.329 0.003 . 1 . . . . A 9 CYS H . 30711 1 76 . 1 . 1 9 9 CYS HA H 1 4.792 0.006 . 1 . . . . A 9 CYS HA . 30711 1 77 . 1 . 1 9 9 CYS HB2 H 1 2.913 0.003 . 2 . . . . A 9 CYS HB2 . 30711 1 78 . 1 . 1 9 9 CYS HB3 H 1 3.547 0.006 . 2 . . . . A 9 CYS HB3 . 30711 1 79 . 1 . 1 9 9 CYS CA C 13 55.786 0.000 . 1 . . . . A 9 CYS CA . 30711 1 80 . 1 . 1 9 9 CYS N N 15 114.956 0.000 . 1 . . . . A 9 CYS N . 30711 1 81 . 1 . 1 10 10 SER H H 1 7.219 0.006 . 1 . . . . A 10 SER H . 30711 1 82 . 1 . 1 10 10 SER HA H 1 5.003 0.004 . 1 . . . . A 10 SER HA . 30711 1 83 . 1 . 1 10 10 SER HB2 H 1 3.556 0.003 . 2 . . . . A 10 SER HB2 . 30711 1 84 . 1 . 1 10 10 SER HB3 H 1 3.771 0.005 . 2 . . . . A 10 SER HB3 . 30711 1 85 . 1 . 1 10 10 SER CA C 13 56.886 0.000 . 1 . . . . A 10 SER CA . 30711 1 86 . 1 . 1 10 10 SER CB C 13 67.511 0.019 . 1 . . . . A 10 SER CB . 30711 1 87 . 1 . 1 10 10 SER N N 15 110.523 0.000 . 1 . . . . A 10 SER N . 30711 1 88 . 1 . 1 11 11 LEU H H 1 8.170 0.007 . 1 . . . . A 11 LEU H . 30711 1 89 . 1 . 1 11 11 LEU HA H 1 3.714 0.006 . 1 . . . . A 11 LEU HA . 30711 1 90 . 1 . 1 11 11 LEU HB2 H 1 0.999 0.004 . 2 . . . . A 11 LEU HB2 . 30711 1 91 . 1 . 1 11 11 LEU HB3 H 1 1.189 0.005 . 2 . . . . A 11 LEU HB3 . 30711 1 92 . 1 . 1 11 11 LEU HG H 1 1.344 0.005 . 1 . . . . A 11 LEU HG . 30711 1 93 . 1 . 1 11 11 LEU HD11 H 1 0.721 0.006 . . . . . . A 11 LEU HD11 . 30711 1 94 . 1 . 1 11 11 LEU HD12 H 1 0.721 0.006 . . . . . . A 11 LEU HD12 . 30711 1 95 . 1 . 1 11 11 LEU HD13 H 1 0.721 0.006 . . . . . . A 11 LEU HD13 . 30711 1 96 . 1 . 1 11 11 LEU HD21 H 1 0.626 0.004 . . . . . . A 11 LEU HD21 . 30711 1 97 . 1 . 1 11 11 LEU HD22 H 1 0.626 0.004 . . . . . . A 11 LEU HD22 . 30711 1 98 . 1 . 1 11 11 LEU HD23 H 1 0.626 0.004 . . . . . . A 11 LEU HD23 . 30711 1 99 . 1 . 1 11 11 LEU CA C 13 57.080 0.000 . 1 . . . . A 11 LEU CA . 30711 1 100 . 1 . 1 11 11 LEU CB C 13 43.660 0.050 . 1 . . . . A 11 LEU CB . 30711 1 101 . 1 . 1 11 11 LEU CG C 13 26.800 0.000 . 1 . . . . A 11 LEU CG . 30711 1 102 . 1 . 1 11 11 LEU CD1 C 13 24.533 0.017 . 2 . . . . A 11 LEU CD1 . 30711 1 103 . 1 . 1 11 11 LEU CD2 C 13 24.798 0.018 . 2 . . . . A 11 LEU CD2 . 30711 1 104 . 1 . 1 11 11 LEU N N 15 118.706 0.000 . 1 . . . . A 11 LEU N . 30711 1 105 . 1 . 1 12 12 PHE H H 1 6.948 0.007 . 1 . . . . A 12 PHE H . 30711 1 106 . 1 . 1 12 12 PHE HA H 1 4.420 0.004 . 1 . . . . A 12 PHE HA . 30711 1 107 . 1 . 1 12 12 PHE HB2 H 1 2.581 0.002 . 2 . . . . A 12 PHE HB2 . 30711 1 108 . 1 . 1 12 12 PHE HB3 H 1 3.275 0.004 . 2 . . . . A 12 PHE HB3 . 30711 1 109 . 1 . 1 12 12 PHE HD1 H 1 7.064 0.003 . 3 . . . . A 12 PHE HD1 . 30711 1 110 . 1 . 1 12 12 PHE HD2 H 1 7.064 0.003 . 3 . . . . A 12 PHE HD2 . 30711 1 111 . 1 . 1 12 12 PHE CA C 13 57.634 0.000 . 1 . . . . A 12 PHE CA . 30711 1 112 . 1 . 1 12 12 PHE CB C 13 39.488 0.002 . 1 . . . . A 12 PHE CB . 30711 1 113 . 1 . 1 12 12 PHE N N 15 111.273 0.000 . 1 . . . . A 12 PHE N . 30711 1 114 . 1 . 1 13 13 ARG H H 1 7.470 0.004 . 1 . . . . A 13 ARG H . 30711 1 115 . 1 . 1 13 13 ARG HA H 1 4.528 0.003 . 1 . . . . A 13 ARG HA . 30711 1 116 . 1 . 1 13 13 ARG HB2 H 1 1.578 0.004 . 2 . . . . A 13 ARG HB2 . 30711 1 117 . 1 . 1 13 13 ARG HB3 H 1 1.796 0.009 . 2 . . . . A 13 ARG HB3 . 30711 1 118 . 1 . 1 13 13 ARG HG2 H 1 1.462 0.005 . 2 . . . . A 13 ARG HG2 . 30711 1 119 . 1 . 1 13 13 ARG HG3 H 1 1.462 0.005 . 2 . . . . A 13 ARG HG3 . 30711 1 120 . 1 . 1 13 13 ARG HD2 H 1 3.091 0.005 . 2 . . . . A 13 ARG HD2 . 30711 1 121 . 1 . 1 13 13 ARG HD3 H 1 3.154 0.004 . 2 . . . . A 13 ARG HD3 . 30711 1 122 . 1 . 1 13 13 ARG CA C 13 54.216 0.000 . 1 . . . . A 13 ARG CA . 30711 1 123 . 1 . 1 13 13 ARG CB C 13 30.799 0.002 . 1 . . . . A 13 ARG CB . 30711 1 124 . 1 . 1 13 13 ARG CG C 13 27.213 0.000 . 1 . . . . A 13 ARG CG . 30711 1 125 . 1 . 1 13 13 ARG CD C 13 43.772 0.000 . 1 . . . . A 13 ARG CD . 30711 1 126 . 1 . 1 13 13 ARG N N 15 122.281 0.000 . 1 . . . . A 13 ARG N . 30711 1 127 . 1 . 1 14 14 ILE H H 1 7.831 0.000 . 1 . . . . A 14 ILE H . 30711 1 128 . 1 . 1 14 14 ILE HA H 1 4.094 0.006 . 1 . . . . A 14 ILE HA . 30711 1 129 . 1 . 1 14 14 ILE HB H 1 1.816 0.004 . 1 . . . . A 14 ILE HB . 30711 1 130 . 1 . 1 14 14 ILE HG12 H 1 1.225 0.006 . 2 . . . . A 14 ILE HG12 . 30711 1 131 . 1 . 1 14 14 ILE HG13 H 1 1.400 0.003 . 2 . . . . A 14 ILE HG13 . 30711 1 132 . 1 . 1 14 14 ILE HG21 H 1 0.856 0.003 . . . . . . A 14 ILE HG21 . 30711 1 133 . 1 . 1 14 14 ILE HG22 H 1 0.856 0.003 . . . . . . A 14 ILE HG22 . 30711 1 134 . 1 . 1 14 14 ILE HG23 H 1 0.856 0.003 . . . . . . A 14 ILE HG23 . 30711 1 135 . 1 . 1 14 14 ILE HD11 H 1 0.772 0.003 . . . . . . A 14 ILE HD11 . 30711 1 136 . 1 . 1 14 14 ILE HD12 H 1 0.772 0.003 . . . . . . A 14 ILE HD12 . 30711 1 137 . 1 . 1 14 14 ILE HD13 H 1 0.772 0.003 . . . . . . A 14 ILE HD13 . 30711 1 138 . 1 . 1 14 14 ILE CA C 13 63.508 0.000 . 1 . . . . A 14 ILE CA . 30711 1 139 . 1 . 1 14 14 ILE CB C 13 38.977 0.007 . 1 . . . . A 14 ILE CB . 30711 1 140 . 1 . 1 14 14 ILE CG1 C 13 27.822 0.009 . 1 . . . . A 14 ILE CG1 . 30711 1 141 . 1 . 1 14 14 ILE CG2 C 13 18.084 0.000 . 1 . . . . A 14 ILE CG2 . 30711 1 142 . 1 . 1 14 14 ILE CD1 C 13 14.062 0.000 . 1 . . . . A 14 ILE CD1 . 30711 1 143 . 1 . 1 14 14 ILE N N 15 121.688 0.000 . 1 . . . . A 14 ILE N . 30711 1 144 . 1 . 1 15 15 GLY H H 1 8.317 0.012 . 1 . . . . A 15 GLY H . 30711 1 145 . 1 . 1 15 15 GLY HA2 H 1 3.651 0.005 . 2 . . . . A 15 GLY HA2 . 30711 1 146 . 1 . 1 15 15 GLY HA3 H 1 4.098 0.007 . 2 . . . . A 15 GLY HA3 . 30711 1 147 . 1 . 1 15 15 GLY CA C 13 45.577 0.011 . 1 . . . . A 15 GLY CA . 30711 1 148 . 1 . 1 15 15 GLY N N 15 107.376 0.000 . 1 . . . . A 15 GLY N . 30711 1 149 . 1 . 1 16 16 LEU H H 1 7.060 0.008 . 1 . . . . A 16 LEU H . 30711 1 150 . 1 . 1 16 16 LEU HA H 1 3.973 0.008 . 1 . . . . A 16 LEU HA . 30711 1 151 . 1 . 1 16 16 LEU HB2 H 1 1.525 0.005 . 2 . . . . A 16 LEU HB2 . 30711 1 152 . 1 . 1 16 16 LEU HB3 H 1 1.600 0.004 . 2 . . . . A 16 LEU HB3 . 30711 1 153 . 1 . 1 16 16 LEU HG H 1 1.727 0.007 . 1 . . . . A 16 LEU HG . 30711 1 154 . 1 . 1 16 16 LEU HD11 H 1 0.940 0.005 . . . . . . A 16 LEU HD11 . 30711 1 155 . 1 . 1 16 16 LEU HD12 H 1 0.940 0.005 . . . . . . A 16 LEU HD12 . 30711 1 156 . 1 . 1 16 16 LEU HD13 H 1 0.940 0.005 . . . . . . A 16 LEU HD13 . 30711 1 157 . 1 . 1 16 16 LEU HD21 H 1 0.862 0.003 . . . . . . A 16 LEU HD21 . 30711 1 158 . 1 . 1 16 16 LEU HD22 H 1 0.862 0.003 . . . . . . A 16 LEU HD22 . 30711 1 159 . 1 . 1 16 16 LEU HD23 H 1 0.862 0.003 . . . . . . A 16 LEU HD23 . 30711 1 160 . 1 . 1 16 16 LEU CA C 13 56.710 0.000 . 1 . . . . A 16 LEU CA . 30711 1 161 . 1 . 1 16 16 LEU CB C 13 43.277 0.015 . 1 . . . . A 16 LEU CB . 30711 1 162 . 1 . 1 16 16 LEU N N 15 119.299 0.000 . 1 . . . . A 16 LEU N . 30711 1 163 . 1 . 1 17 17 CYS H H 1 7.480 0.004 . 1 . . . . A 17 CYS H . 30711 1 164 . 1 . 1 17 17 CYS HA H 1 5.206 0.003 . 1 . . . . A 17 CYS HA . 30711 1 165 . 1 . 1 17 17 CYS HB2 H 1 2.678 0.005 . 2 . . . . A 17 CYS HB2 . 30711 1 166 . 1 . 1 17 17 CYS HB3 H 1 2.769 0.004 . 2 . . . . A 17 CYS HB3 . 30711 1 167 . 1 . 1 17 17 CYS CA C 13 53.446 0.000 . 1 . . . . A 17 CYS CA . 30711 1 168 . 1 . 1 17 17 CYS CB C 13 35.879 0.000 . 1 . . . . A 17 CYS CB . 30711 1 169 . 1 . 1 18 18 GLY H H 1 7.486 0.004 . 1 . . . . A 18 GLY H . 30711 1 170 . 1 . 1 18 18 GLY HA2 H 1 3.719 0.006 . 2 . . . . A 18 GLY HA2 . 30711 1 171 . 1 . 1 18 18 GLY HA3 H 1 4.476 0.009 . 2 . . . . A 18 GLY HA3 . 30711 1 172 . 1 . 1 18 18 GLY CA C 13 44.048 0.034 . 1 . . . . A 18 GLY CA . 30711 1 173 . 1 . 1 18 18 GLY N N 15 108.338 0.000 . 1 . . . . A 18 GLY N . 30711 1 174 . 1 . 1 19 19 ASP H H 1 8.174 0.001 . 1 . . . . A 19 ASP H . 30711 1 175 . 1 . 1 19 19 ASP HA H 1 4.356 0.007 . 1 . . . . A 19 ASP HA . 30711 1 176 . 1 . 1 19 19 ASP HB2 H 1 2.696 0.003 . 2 . . . . A 19 ASP HB2 . 30711 1 177 . 1 . 1 19 19 ASP HB3 H 1 2.844 0.001 . 2 . . . . A 19 ASP HB3 . 30711 1 178 . 1 . 1 19 19 ASP CA C 13 55.126 0.000 . 1 . . . . A 19 ASP CA . 30711 1 179 . 1 . 1 19 19 ASP CB C 13 38.397 0.000 . 1 . . . . A 19 ASP CB . 30711 1 180 . 1 . 1 19 19 ASP N N 15 114.364 0.000 . 1 . . . . A 19 ASP N . 30711 1 181 . 1 . 1 20 20 LYS H H 1 8.453 0.003 . 1 . . . . A 20 LYS H . 30711 1 182 . 1 . 1 20 20 LYS HA H 1 4.379 0.007 . 1 . . . . A 20 LYS HA . 30711 1 183 . 1 . 1 20 20 LYS HB2 H 1 1.652 0.010 . 2 . . . . A 20 LYS HB2 . 30711 1 184 . 1 . 1 20 20 LYS HB3 H 1 1.985 0.003 . 2 . . . . A 20 LYS HB3 . 30711 1 185 . 1 . 1 20 20 LYS HG2 H 1 1.260 0.009 . 2 . . . . A 20 LYS HG2 . 30711 1 186 . 1 . 1 20 20 LYS HG3 H 1 1.353 0.005 . 2 . . . . A 20 LYS HG3 . 30711 1 187 . 1 . 1 20 20 LYS HD2 H 1 1.505 0.000 . 2 . . . . A 20 LYS HD2 . 30711 1 188 . 1 . 1 20 20 LYS HD3 H 1 1.574 0.001 . 2 . . . . A 20 LYS HD3 . 30711 1 189 . 1 . 1 20 20 LYS HE2 H 1 2.875 0.009 . 2 . . . . A 20 LYS HE2 . 30711 1 190 . 1 . 1 20 20 LYS HE3 H 1 2.875 0.009 . 2 . . . . A 20 LYS HE3 . 30711 1 191 . 1 . 1 20 20 LYS CA C 13 55.302 0.000 . 1 . . . . A 20 LYS CA . 30711 1 192 . 1 . 1 20 20 LYS CB C 13 31.287 0.015 . 1 . . . . A 20 LYS CB . 30711 1 193 . 1 . 1 20 20 LYS CG C 13 23.955 0.045 . 1 . . . . A 20 LYS CG . 30711 1 194 . 1 . 1 20 20 LYS CD C 13 28.814 0.000 . 1 . . . . A 20 LYS CD . 30711 1 195 . 1 . 1 20 20 LYS CE C 13 42.178 0.000 . 1 . . . . A 20 LYS CE . 30711 1 196 . 1 . 1 20 20 LYS N N 15 117.039 0.000 . 1 . . . . A 20 LYS N . 30711 1 197 . 1 . 1 21 21 CYS H H 1 7.350 0.007 . 1 . . . . A 21 CYS H . 30711 1 198 . 1 . 1 21 21 CYS HA H 1 5.082 0.004 . 1 . . . . A 21 CYS HA . 30711 1 199 . 1 . 1 21 21 CYS HB2 H 1 2.430 0.002 . 2 . . . . A 21 CYS HB2 . 30711 1 200 . 1 . 1 21 21 CYS HB3 H 1 3.319 0.007 . 2 . . . . A 21 CYS HB3 . 30711 1 201 . 1 . 1 21 21 CYS CB C 13 52.044 0.007 . 1 . . . . A 21 CYS CB . 30711 1 202 . 1 . 1 21 21 CYS N N 15 115.955 0.000 . 1 . . . . A 21 CYS N . 30711 1 203 . 1 . 1 22 22 THR H H 1 9.170 0.003 . 1 . . . . A 22 THR H . 30711 1 204 . 1 . 1 22 22 THR HA H 1 4.424 0.006 . 1 . . . . A 22 THR HA . 30711 1 205 . 1 . 1 22 22 THR HB H 1 3.675 0.005 . 1 . . . . A 22 THR HB . 30711 1 206 . 1 . 1 22 22 THR HG21 H 1 1.014 0.005 . . . . . . A 22 THR HG21 . 30711 1 207 . 1 . 1 22 22 THR HG22 H 1 1.014 0.005 . . . . . . A 22 THR HG22 . 30711 1 208 . 1 . 1 22 22 THR HG23 H 1 1.014 0.005 . . . . . . A 22 THR HG23 . 30711 1 209 . 1 . 1 22 22 THR CA C 13 61.488 0.000 . 1 . . . . A 22 THR CA . 30711 1 210 . 1 . 1 22 22 THR CB C 13 71.394 0.009 . 1 . . . . A 22 THR CB . 30711 1 211 . 1 . 1 22 22 THR CG2 C 13 19.779 0.005 . 1 . . . . A 22 THR CG2 . 30711 1 212 . 1 . 1 22 22 THR N N 15 116.485 0.000 . 1 . . . . A 22 THR N . 30711 1 213 . 1 . 1 23 23 CYS H H 1 8.571 0.001 . 1 . . . . A 23 CYS H . 30711 1 214 . 1 . 1 23 23 CYS HA H 1 4.797 0.004 . 1 . . . . A 23 CYS HA . 30711 1 215 . 1 . 1 23 23 CYS HB2 H 1 2.650 0.003 . 2 . . . . A 23 CYS HB2 . 30711 1 216 . 1 . 1 23 23 CYS HB3 H 1 3.281 0.005 . 2 . . . . A 23 CYS HB3 . 30711 1 217 . 1 . 1 23 23 CYS CA C 13 55.370 0.000 . 1 . . . . A 23 CYS CA . 30711 1 218 . 1 . 1 23 23 CYS CB C 13 40.996 0.033 . 1 . . . . A 23 CYS CB . 30711 1 219 . 1 . 1 23 23 CYS N N 15 125.023 0.000 . 1 . . . . A 23 CYS N . 30711 1 220 . 1 . 1 24 24 VAL H H 1 8.706 0.004 . 1 . . . . A 24 VAL H . 30711 1 221 . 1 . 1 24 24 VAL HA H 1 4.316 0.008 . 1 . . . . A 24 VAL HA . 30711 1 222 . 1 . 1 24 24 VAL HB H 1 2.083 0.008 . 1 . . . . A 24 VAL HB . 30711 1 223 . 1 . 1 24 24 VAL HG11 H 1 0.793 0.006 . . . . . . A 24 VAL HG11 . 30711 1 224 . 1 . 1 24 24 VAL HG12 H 1 0.793 0.006 . . . . . . A 24 VAL HG12 . 30711 1 225 . 1 . 1 24 24 VAL HG13 H 1 0.793 0.006 . . . . . . A 24 VAL HG13 . 30711 1 226 . 1 . 1 24 24 VAL HG21 H 1 0.792 0.009 . . . . . . A 24 VAL HG21 . 30711 1 227 . 1 . 1 24 24 VAL HG22 H 1 0.792 0.009 . . . . . . A 24 VAL HG22 . 30711 1 228 . 1 . 1 24 24 VAL HG23 H 1 0.792 0.009 . . . . . . A 24 VAL HG23 . 30711 1 229 . 1 . 1 24 24 VAL CA C 13 59.830 0.000 . 1 . . . . A 24 VAL CA . 30711 1 230 . 1 . 1 24 24 VAL CB C 13 33.124 0.000 . 1 . . . . A 24 VAL CB . 30711 1 231 . 1 . 1 24 24 VAL N N 15 131.070 0.000 . 1 . . . . A 24 VAL N . 30711 1 232 . 1 . 1 25 25 PRO HA H 1 3.673 0.003 . 1 . . . . A 25 PRO HA . 30711 1 233 . 1 . 1 25 25 PRO HB2 H 1 1.569 0.001 . 2 . . . . A 25 PRO HB2 . 30711 1 234 . 1 . 1 25 25 PRO HB3 H 1 1.631 0.003 . 2 . . . . A 25 PRO HB3 . 30711 1 235 . 1 . 1 25 25 PRO HG2 H 1 1.350 0.000 . 2 . . . . A 25 PRO HG2 . 30711 1 236 . 1 . 1 25 25 PRO HG3 H 1 1.840 0.000 . 2 . . . . A 25 PRO HG3 . 30711 1 237 . 1 . 1 25 25 PRO HD2 H 1 3.481 0.004 . 2 . . . . A 25 PRO HD2 . 30711 1 238 . 1 . 1 25 25 PRO HD3 H 1 3.601 0.004 . 2 . . . . A 25 PRO HD3 . 30711 1 239 . 1 . 1 25 25 PRO CA C 13 62.977 0.000 . 1 . . . . A 25 PRO CA . 30711 1 240 . 1 . 1 25 25 PRO CD C 13 50.948 0.000 . 1 . . . . A 25 PRO CD . 30711 1 241 . 1 . 1 26 26 LEU H H 1 7.906 0.008 . 1 . . . . A 26 LEU H . 30711 1 242 . 1 . 1 26 26 LEU HA H 1 4.730 0.005 . 1 . . . . A 26 LEU HA . 30711 1 243 . 1 . 1 26 26 LEU HB2 H 1 1.598 0.006 . 2 . . . . A 26 LEU HB2 . 30711 1 244 . 1 . 1 26 26 LEU HB3 H 1 1.746 0.006 . 2 . . . . A 26 LEU HB3 . 30711 1 245 . 1 . 1 26 26 LEU HG H 1 1.674 0.003 . 1 . . . . A 26 LEU HG . 30711 1 246 . 1 . 1 26 26 LEU HD11 H 1 0.863 0.005 . . . . . . A 26 LEU HD11 . 30711 1 247 . 1 . 1 26 26 LEU HD12 H 1 0.863 0.005 . . . . . . A 26 LEU HD12 . 30711 1 248 . 1 . 1 26 26 LEU HD13 H 1 0.863 0.005 . . . . . . A 26 LEU HD13 . 30711 1 249 . 1 . 1 26 26 LEU HD21 H 1 0.738 0.004 . . . . . . A 26 LEU HD21 . 30711 1 250 . 1 . 1 26 26 LEU HD22 H 1 0.738 0.004 . . . . . . A 26 LEU HD22 . 30711 1 251 . 1 . 1 26 26 LEU HD23 H 1 0.738 0.004 . . . . . . A 26 LEU HD23 . 30711 1 252 . 1 . 1 26 26 LEU CA C 13 53.502 0.000 . 1 . . . . A 26 LEU CA . 30711 1 253 . 1 . 1 26 26 LEU CB C 13 44.395 0.013 . 1 . . . . A 26 LEU CB . 30711 1 254 . 1 . 1 26 26 LEU N N 15 122.685 0.000 . 1 . . . . A 26 LEU N . 30711 1 255 . 1 . 1 27 27 PRO HA H 1 4.226 0.003 . 1 . . . . A 27 PRO HA . 30711 1 256 . 1 . 1 27 27 PRO HB2 H 1 1.660 0.000 . 2 . . . . A 27 PRO HB2 . 30711 1 257 . 1 . 1 27 27 PRO HB3 H 1 1.993 0.000 . 2 . . . . A 27 PRO HB3 . 30711 1 258 . 1 . 1 27 27 PRO HG2 H 1 1.676 0.000 . 2 . . . . A 27 PRO HG2 . 30711 1 259 . 1 . 1 27 27 PRO HG3 H 1 1.950 0.000 . 2 . . . . A 27 PRO HG3 . 30711 1 260 . 1 . 1 27 27 PRO HD2 H 1 3.546 0.003 . 2 . . . . A 27 PRO HD2 . 30711 1 261 . 1 . 1 27 27 PRO HD3 H 1 3.679 0.006 . 2 . . . . A 27 PRO HD3 . 30711 1 262 . 1 . 1 27 27 PRO CA C 13 64.064 0.000 . 1 . . . . A 27 PRO CA . 30711 1 263 . 1 . 1 27 27 PRO CB C 13 32.342 0.018 . 1 . . . . A 27 PRO CB . 30711 1 264 . 1 . 1 27 27 PRO CG C 13 23.944 0.031 . 1 . . . . A 27 PRO CG . 30711 1 265 . 1 . 1 28 28 ILE H H 1 7.582 0.007 . 1 . . . . A 28 ILE H . 30711 1 266 . 1 . 1 28 28 ILE HA H 1 4.016 0.003 . 1 . . . . A 28 ILE HA . 30711 1 267 . 1 . 1 28 28 ILE HB H 1 1.613 0.005 . 1 . . . . A 28 ILE HB . 30711 1 268 . 1 . 1 28 28 ILE HG12 H 1 0.942 0.005 . 2 . . . . A 28 ILE HG12 . 30711 1 269 . 1 . 1 28 28 ILE HG13 H 1 1.343 0.007 . 2 . . . . A 28 ILE HG13 . 30711 1 270 . 1 . 1 28 28 ILE HG21 H 1 0.483 0.003 . . . . . . A 28 ILE HG21 . 30711 1 271 . 1 . 1 28 28 ILE HG22 H 1 0.483 0.003 . . . . . . A 28 ILE HG22 . 30711 1 272 . 1 . 1 28 28 ILE HG23 H 1 0.483 0.003 . . . . . . A 28 ILE HG23 . 30711 1 273 . 1 . 1 28 28 ILE HD11 H 1 0.759 0.007 . . . . . . A 28 ILE HD11 . 30711 1 274 . 1 . 1 28 28 ILE HD12 H 1 0.759 0.007 . . . . . . A 28 ILE HD12 . 30711 1 275 . 1 . 1 28 28 ILE HD13 H 1 0.759 0.007 . . . . . . A 28 ILE HD13 . 30711 1 276 . 1 . 1 28 28 ILE CA C 13 62.597 0.000 . 1 . . . . A 28 ILE CA . 30711 1 277 . 1 . 1 28 28 ILE CB C 13 39.621 0.045 . 1 . . . . A 28 ILE CB . 30711 1 278 . 1 . 1 28 28 ILE CG1 C 13 27.762 0.036 . 1 . . . . A 28 ILE CG1 . 30711 1 279 . 1 . 1 28 28 ILE CG2 C 13 17.763 0.000 . 1 . . . . A 28 ILE CG2 . 30711 1 280 . 1 . 1 28 28 ILE CD1 C 13 12.183 0.000 . 1 . . . . A 28 ILE CD1 . 30711 1 281 . 1 . 1 28 28 ILE N N 15 118.705 0.000 . 1 . . . . A 28 ILE N . 30711 1 282 . 1 . 1 29 29 PHE H H 1 8.655 0.009 . 1 . . . . A 29 PHE H . 30711 1 283 . 1 . 1 29 29 PHE HA H 1 4.619 0.002 . 1 . . . . A 29 PHE HA . 30711 1 284 . 1 . 1 29 29 PHE HB2 H 1 2.858 0.004 . 2 . . . . A 29 PHE HB2 . 30711 1 285 . 1 . 1 29 29 PHE HB3 H 1 3.112 0.009 . 2 . . . . A 29 PHE HB3 . 30711 1 286 . 1 . 1 29 29 PHE HD1 H 1 7.025 0.006 . 3 . . . . A 29 PHE HD1 . 30711 1 287 . 1 . 1 29 29 PHE HD2 H 1 7.025 0.006 . 3 . . . . A 29 PHE HD2 . 30711 1 288 . 1 . 1 29 29 PHE CA C 13 57.878 0.000 . 1 . . . . A 29 PHE CA . 30711 1 289 . 1 . 1 29 29 PHE CB C 13 40.453 0.039 . 1 . . . . A 29 PHE CB . 30711 1 290 . 1 . 1 29 29 PHE N N 15 120.413 0.000 . 1 . . . . A 29 PHE N . 30711 1 291 . 1 . 1 30 30 GLY H H 1 8.447 0.007 . 1 . . . . A 30 GLY H . 30711 1 292 . 1 . 1 30 30 GLY HA2 H 1 4.105 0.010 . 2 . . . . A 30 GLY HA2 . 30711 1 293 . 1 . 1 30 30 GLY HA3 H 1 4.503 0.004 . 2 . . . . A 30 GLY HA3 . 30711 1 294 . 1 . 1 30 30 GLY CA C 13 46.148 0.009 . 1 . . . . A 30 GLY CA . 30711 1 295 . 1 . 1 30 30 GLY N N 15 110.519 0.000 . 1 . . . . A 30 GLY N . 30711 1 296 . 1 . 1 31 31 LEU H H 1 7.605 0.006 . 1 . . . . A 31 LEU H . 30711 1 297 . 1 . 1 31 31 LEU HA H 1 4.916 0.003 . 1 . . . . A 31 LEU HA . 30711 1 298 . 1 . 1 31 31 LEU HB2 H 1 1.445 0.007 . 2 . . . . A 31 LEU HB2 . 30711 1 299 . 1 . 1 31 31 LEU HB3 H 1 1.445 0.007 . 2 . . . . A 31 LEU HB3 . 30711 1 300 . 1 . 1 31 31 LEU HG H 1 1.662 0.003 . 1 . . . . A 31 LEU HG . 30711 1 301 . 1 . 1 31 31 LEU HD11 H 1 0.930 0.004 . . . . . . A 31 LEU HD11 . 30711 1 302 . 1 . 1 31 31 LEU HD12 H 1 0.930 0.004 . . . . . . A 31 LEU HD12 . 30711 1 303 . 1 . 1 31 31 LEU HD13 H 1 0.930 0.004 . . . . . . A 31 LEU HD13 . 30711 1 304 . 1 . 1 31 31 LEU HD21 H 1 0.873 0.003 . . . . . . A 31 LEU HD21 . 30711 1 305 . 1 . 1 31 31 LEU HD22 H 1 0.873 0.003 . . . . . . A 31 LEU HD22 . 30711 1 306 . 1 . 1 31 31 LEU HD23 H 1 0.873 0.003 . . . . . . A 31 LEU HD23 . 30711 1 307 . 1 . 1 31 31 LEU CA C 13 53.446 0.000 . 1 . . . . A 31 LEU CA . 30711 1 308 . 1 . 1 31 31 LEU CB C 13 45.521 0.002 . 1 . . . . A 31 LEU CB . 30711 1 309 . 1 . 1 31 31 LEU N N 15 119.382 0.000 . 1 . . . . A 31 LEU N . 30711 1 310 . 1 . 1 32 32 CYS H H 1 7.211 0.005 . 1 . . . . A 32 CYS H . 30711 1 311 . 1 . 1 32 32 CYS HA H 1 5.075 0.004 . 1 . . . . A 32 CYS HA . 30711 1 312 . 1 . 1 32 32 CYS HB2 H 1 2.654 0.003 . 2 . . . . A 32 CYS HB2 . 30711 1 313 . 1 . 1 32 32 CYS HB3 H 1 2.735 0.008 . 2 . . . . A 32 CYS HB3 . 30711 1 314 . 1 . 1 32 32 CYS CB C 13 39.053 0.024 . 1 . . . . A 32 CYS CB . 30711 1 315 . 1 . 1 33 33 VAL H H 1 9.034 0.008 . 1 . . . . A 33 VAL H . 30711 1 316 . 1 . 1 33 33 VAL HA H 1 4.690 0.002 . 1 . . . . A 33 VAL HA . 30711 1 317 . 1 . 1 33 33 VAL HB H 1 1.972 0.005 . 1 . . . . A 33 VAL HB . 30711 1 318 . 1 . 1 33 33 VAL HG11 H 1 0.901 0.004 . . . . . . A 33 VAL HG11 . 30711 1 319 . 1 . 1 33 33 VAL HG12 H 1 0.901 0.004 . . . . . . A 33 VAL HG12 . 30711 1 320 . 1 . 1 33 33 VAL HG13 H 1 0.901 0.004 . . . . . . A 33 VAL HG13 . 30711 1 321 . 1 . 1 33 33 VAL HG21 H 1 0.801 0.004 . . . . . . A 33 VAL HG21 . 30711 1 322 . 1 . 1 33 33 VAL HG22 H 1 0.801 0.004 . . . . . . A 33 VAL HG22 . 30711 1 323 . 1 . 1 33 33 VAL HG23 H 1 0.801 0.004 . . . . . . A 33 VAL HG23 . 30711 1 324 . 1 . 1 33 33 VAL CA C 13 58.545 0.000 . 1 . . . . A 33 VAL CA . 30711 1 325 . 1 . 1 33 33 VAL CB C 13 34.506 0.012 . 1 . . . . A 33 VAL CB . 30711 1 326 . 1 . 1 33 33 VAL N N 15 122.528 0.000 . 1 . . . . A 33 VAL N . 30711 1 327 . 1 . 1 34 34 PRO HA H 1 4.945 0.008 . 1 . . . . A 34 PRO HA . 30711 1 328 . 1 . 1 34 34 PRO HB2 H 1 1.813 0.004 . 2 . . . . A 34 PRO HB2 . 30711 1 329 . 1 . 1 34 34 PRO HB3 H 1 2.130 0.006 . 2 . . . . A 34 PRO HB3 . 30711 1 330 . 1 . 1 34 34 PRO HG2 H 1 1.814 0.009 . 2 . . . . A 34 PRO HG2 . 30711 1 331 . 1 . 1 34 34 PRO HG3 H 1 1.980 0.005 . 2 . . . . A 34 PRO HG3 . 30711 1 332 . 1 . 1 34 34 PRO HD2 H 1 3.628 0.004 . 2 . . . . A 34 PRO HD2 . 30711 1 333 . 1 . 1 34 34 PRO HD3 H 1 3.738 0.005 . 2 . . . . A 34 PRO HD3 . 30711 1 334 . 1 . 1 34 34 PRO CA C 13 62.421 0.022 . 1 . . . . A 34 PRO CA . 30711 1 335 . 1 . 1 34 34 PRO CB C 13 32.653 0.055 . 1 . . . . A 34 PRO CB . 30711 1 336 . 1 . 1 34 34 PRO CG C 13 27.919 0.033 . 1 . . . . A 34 PRO CG . 30711 1 337 . 1 . 1 34 34 PRO CD C 13 51.266 0.034 . 1 . . . . A 34 PRO CD . 30711 1 338 . 1 . 1 35 35 ASP H H 1 8.026 0.007 . 1 . . . . A 35 ASP H . 30711 1 339 . 1 . 1 35 35 ASP HA H 1 4.499 0.003 . 1 . . . . A 35 ASP HA . 30711 1 340 . 1 . 1 35 35 ASP HB2 H 1 2.524 0.005 . 2 . . . . A 35 ASP HB2 . 30711 1 341 . 1 . 1 35 35 ASP HB3 H 1 2.652 0.009 . 2 . . . . A 35 ASP HB3 . 30711 1 342 . 1 . 1 35 35 ASP CA C 13 52.887 0.000 . 1 . . . . A 35 ASP CA . 30711 1 343 . 1 . 1 35 35 ASP CB C 13 37.520 0.011 . 1 . . . . A 35 ASP CB . 30711 1 344 . 1 . 1 35 35 ASP N N 15 120.015 0.000 . 1 . . . . A 35 ASP N . 30711 1 345 . 1 . 1 36 36 VAL H H 1 7.592 0.001 . 1 . . . . A 36 VAL H . 30711 1 346 . 1 . 1 36 36 VAL HA H 1 4.103 0.002 . 1 . . . . A 36 VAL HA . 30711 1 347 . 1 . 1 36 36 VAL HB H 1 2.059 0.003 . 1 . . . . A 36 VAL HB . 30711 1 348 . 1 . 1 36 36 VAL HG11 H 1 0.830 0.005 . . . . . . A 36 VAL HG11 . 30711 1 349 . 1 . 1 36 36 VAL HG12 H 1 0.830 0.005 . . . . . . A 36 VAL HG12 . 30711 1 350 . 1 . 1 36 36 VAL HG13 H 1 0.830 0.005 . . . . . . A 36 VAL HG13 . 30711 1 351 . 1 . 1 36 36 VAL HG21 H 1 0.830 0.005 . . . . . . A 36 VAL HG21 . 30711 1 352 . 1 . 1 36 36 VAL HG22 H 1 0.830 0.005 . . . . . . A 36 VAL HG22 . 30711 1 353 . 1 . 1 36 36 VAL HG23 H 1 0.830 0.005 . . . . . . A 36 VAL HG23 . 30711 1 354 . 1 . 1 36 36 VAL CA C 13 60.922 0.000 . 1 . . . . A 36 VAL CA . 30711 1 355 . 1 . 1 36 36 VAL CB C 13 33.239 0.010 . 1 . . . . A 36 VAL CB . 30711 1 356 . 1 . 1 36 36 VAL N N 15 117.243 0.000 . 1 . . . . A 36 VAL N . 30711 1 stop_ save_