data_34485 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34485 _Entry.Title ; NMR solution structure of alpha-AnmTX-Ms11a-2 (Ms11a-2) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-01-30 _Entry.Accession_date 2020-01-30 _Entry.Last_release_date 2020-07-14 _Entry.Original_release_date 2020-07-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 K. Mineev K. S. . . 34485 2 F. Kornilov F. D. . . 34485 3 V. Lushpa V. A. . . 34485 4 Y. Logashina Y. A. . . 34485 5 E. Maleeva E. E. . . 34485 6 Y. Andreev Y. A. . . 34485 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PROTEIN . 34485 TOXIN . 34485 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34485 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 118 34485 '15N chemical shifts' 37 34485 '1H chemical shifts' 267 34485 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 . . 2021-02-04 . original BMRB . 34485 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6XYH 'BMRB Entry Tracking System' 34485 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34485 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR solution structure of alpha-AnmTX-Ms11a-2 (Ms11a-2) ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 F. Kornilov F. D. . . 34485 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34485 _Assembly.ID 1 _Assembly.Name AMS3 _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 . . . . . . 34485 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 2 2 SG . 1 . 1 CYS 17 17 SG . . . . . . . . . . . . 34485 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . . . 34485 1 3 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 37 37 SG . . . . . . . . . . . . 34485 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34485 _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 ; GCKNLNSHCYRQHRECCHGL VCRRPNYGNGRGILWKCVRA ; _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 40 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4670.467 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 34485 1 2 . CYS . 34485 1 3 . LYS . 34485 1 4 . ASN . 34485 1 5 . LEU . 34485 1 6 . ASN . 34485 1 7 . SER . 34485 1 8 . HIS . 34485 1 9 . CYS . 34485 1 10 . TYR . 34485 1 11 . ARG . 34485 1 12 . GLN . 34485 1 13 . HIS . 34485 1 14 . ARG . 34485 1 15 . GLU . 34485 1 16 . CYS . 34485 1 17 . CYS . 34485 1 18 . HIS . 34485 1 19 . GLY . 34485 1 20 . LEU . 34485 1 21 . VAL . 34485 1 22 . CYS . 34485 1 23 . ARG . 34485 1 24 . ARG . 34485 1 25 . PRO . 34485 1 26 . ASN . 34485 1 27 . TYR . 34485 1 28 . GLY . 34485 1 29 . ASN . 34485 1 30 . GLY . 34485 1 31 . ARG . 34485 1 32 . GLY . 34485 1 33 . ILE . 34485 1 34 . LEU . 34485 1 35 . TRP . 34485 1 36 . LYS . 34485 1 37 . CYS . 34485 1 38 . VAL . 34485 1 39 . ARG . 34485 1 40 . ALA . 34485 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 34485 1 . CYS 2 2 34485 1 . LYS 3 3 34485 1 . ASN 4 4 34485 1 . LEU 5 5 34485 1 . ASN 6 6 34485 1 . SER 7 7 34485 1 . HIS 8 8 34485 1 . CYS 9 9 34485 1 . TYR 10 10 34485 1 . ARG 11 11 34485 1 . GLN 12 12 34485 1 . HIS 13 13 34485 1 . ARG 14 14 34485 1 . GLU 15 15 34485 1 . CYS 16 16 34485 1 . CYS 17 17 34485 1 . HIS 18 18 34485 1 . GLY 19 19 34485 1 . LEU 20 20 34485 1 . VAL 21 21 34485 1 . CYS 22 22 34485 1 . ARG 23 23 34485 1 . ARG 24 24 34485 1 . PRO 25 25 34485 1 . ASN 26 26 34485 1 . TYR 27 27 34485 1 . GLY 28 28 34485 1 . ASN 29 29 34485 1 . GLY 30 30 34485 1 . ARG 31 31 34485 1 . GLY 32 32 34485 1 . ILE 33 33 34485 1 . LEU 34 34 34485 1 . TRP 35 35 34485 1 . LYS 36 36 34485 1 . CYS 37 37 34485 1 . VAL 38 38 34485 1 . ARG 39 39 34485 1 . ALA 40 40 34485 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 34485 _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 . 6116 organism . 'Metridium senile' 'brown sea anemone' . . Eukaryota Metazoa Metridium senile . . . . . . . . . . . . . 34485 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 34485 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . . . . . . . pET-32b . . . 34485 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34485 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.1 mM peptide, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 peptide 'natural abundance' . . 1 $entity_1 . . 1.1 . . mM 0.02 . . . 34485 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34485 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.1 mM peptide, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 peptide 'natural abundance' . . 1 $entity_1 . . 1.1 . . mM 0.02 . . . 34485 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 34485 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 34485 1 pH 5.2 0.1 pH 34485 1 pressure 1 . atm 34485 1 temperature 303 . K 34485 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 34485 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 34485 2 pH 5.2 . pD 34485 2 pressure 1 . atm 34485 2 temperature 303 . K 34485 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34485 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 3.98.13 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34485 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34485 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34485 _Software.ID 2 _Software.Type . _Software.Name MOLMOL _Software.Version 2K.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 34485 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34485 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34485 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version 1.9.1.7 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34485 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34485 3 'peak picking' . 34485 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34485 _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_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34485 _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 . . . 34485 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 34485 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34485 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34485 1 3 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34485 1 4 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34485 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34485 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34485 1 7 '2D DQF-COSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34485 1 8 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34485 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 34485 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 34485 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34485 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34485 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 34485 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 34485 1 2 '2D 1H-1H NOESY' . . . 34485 1 3 '2D 1H-13C HSQC aliphatic' . . . 34485 1 4 '2D 1H-13C HSQC aromatic' . . . 34485 1 5 '2D 1H-15N HSQC' . . . 34485 1 6 '2D 1H-1H NOESY' . . . 34485 1 7 '2D DQF-COSY' . . . 34485 1 8 '2D 1H-13C HSQC aliphatic' . . . 34485 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY HA2 H 1 3.939 . . . . . . . A 1 GLY HA2 . 34485 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.939 . . . . . . . A 1 GLY HA3 . 34485 1 3 . 1 . 1 1 1 GLY CA C 13 42.915 . . . . . . . A 1 GLY CA . 34485 1 4 . 1 . 1 2 2 CYS H H 1 8.568 . . . . . . . A 2 CYS H . 34485 1 5 . 1 . 1 2 2 CYS HA H 1 4.964 . . . . . . . A 2 CYS HA . 34485 1 6 . 1 . 1 2 2 CYS HB2 H 1 2.980 . . . . . . . A 2 CYS HB2 . 34485 1 7 . 1 . 1 2 2 CYS HB3 H 1 3.250 . . . . . . . A 2 CYS HB3 . 34485 1 8 . 1 . 1 2 2 CYS CA C 13 54.244 . . . . . . . A 2 CYS CA . 34485 1 9 . 1 . 1 2 2 CYS CB C 13 42.551 . . . . . . . A 2 CYS CB . 34485 1 10 . 1 . 1 3 3 LYS H H 1 8.863 . . . . . . . A 3 LYS H . 34485 1 11 . 1 . 1 3 3 LYS HA H 1 4.500 . . . . . . . A 3 LYS HA . 34485 1 12 . 1 . 1 3 3 LYS HB2 H 1 1.883 . . . . . . . A 3 LYS HB2 . 34485 1 13 . 1 . 1 3 3 LYS HB3 H 1 1.824 . . . . . . . A 3 LYS HB3 . 34485 1 14 . 1 . 1 3 3 LYS HG2 H 1 1.622 . . . . . . . A 3 LYS HG2 . 34485 1 15 . 1 . 1 3 3 LYS HG3 H 1 1.440 . . . . . . . A 3 LYS HG3 . 34485 1 16 . 1 . 1 3 3 LYS HD2 H 1 1.547 . . . . . . . A 3 LYS HD2 . 34485 1 17 . 1 . 1 3 3 LYS HD3 H 1 1.547 . . . . . . . A 3 LYS HD3 . 34485 1 18 . 1 . 1 3 3 LYS HE2 H 1 3.125 . . . . . . . A 3 LYS HE2 . 34485 1 19 . 1 . 1 3 3 LYS HE3 H 1 3.069 . . . . . . . A 3 LYS HE3 . 34485 1 20 . 1 . 1 3 3 LYS CB C 13 33.934 . . . . . . . A 3 LYS CB . 34485 1 21 . 1 . 1 3 3 LYS CG C 13 25.289 . . . . . . . A 3 LYS CG . 34485 1 22 . 1 . 1 3 3 LYS CD C 13 26.416 . . . . . . . A 3 LYS CD . 34485 1 23 . 1 . 1 3 3 LYS CE C 13 42.354 . . . . . . . A 3 LYS CE . 34485 1 24 . 1 . 1 3 3 LYS N N 15 120.307 . . . . . . . A 3 LYS N . 34485 1 25 . 1 . 1 4 4 ASN H H 1 8.243 . . . . . . . A 4 ASN H . 34485 1 26 . 1 . 1 4 4 ASN HA H 1 4.457 . . . . . . . A 4 ASN HA . 34485 1 27 . 1 . 1 4 4 ASN HB2 H 1 2.972 . . . . . . . A 4 ASN HB2 . 34485 1 28 . 1 . 1 4 4 ASN HB3 H 1 2.884 . . . . . . . A 4 ASN HB3 . 34485 1 29 . 1 . 1 4 4 ASN HD21 H 1 7.549 . . . . . . . A 4 ASN HD21 . 34485 1 30 . 1 . 1 4 4 ASN HD22 H 1 6.925 . . . . . . . A 4 ASN HD22 . 34485 1 31 . 1 . 1 4 4 ASN CB C 13 39.898 . . . . . . . A 4 ASN CB . 34485 1 32 . 1 . 1 4 4 ASN N N 15 121.321 . . . . . . . A 4 ASN N . 34485 1 33 . 1 . 1 4 4 ASN ND2 N 15 112.031 . . . . . . . A 4 ASN ND2 . 34485 1 34 . 1 . 1 5 5 LEU H H 1 8.153 . . . . . . . A 5 LEU H . 34485 1 35 . 1 . 1 5 5 LEU HA H 1 3.729 . . . . . . . A 5 LEU HA . 34485 1 36 . 1 . 1 5 5 LEU HB2 H 1 1.668 . . . . . . . A 5 LEU HB2 . 34485 1 37 . 1 . 1 5 5 LEU HB3 H 1 1.446 . . . . . . . A 5 LEU HB3 . 34485 1 38 . 1 . 1 5 5 LEU HG H 1 1.578 . . . . . . . A 5 LEU HG . 34485 1 39 . 1 . 1 5 5 LEU HD11 H 1 1.035 . . . . . . . A 5 LEU HD11 . 34485 1 40 . 1 . 1 5 5 LEU HD12 H 1 1.035 . . . . . . . A 5 LEU HD12 . 34485 1 41 . 1 . 1 5 5 LEU HD13 H 1 1.035 . . . . . . . A 5 LEU HD13 . 34485 1 42 . 1 . 1 5 5 LEU HD21 H 1 0.930 . . . . . . . A 5 LEU HD21 . 34485 1 43 . 1 . 1 5 5 LEU HD22 H 1 0.930 . . . . . . . A 5 LEU HD22 . 34485 1 44 . 1 . 1 5 5 LEU HD23 H 1 0.930 . . . . . . . A 5 LEU HD23 . 34485 1 45 . 1 . 1 5 5 LEU CA C 13 56.822 . . . . . . . A 5 LEU CA . 34485 1 46 . 1 . 1 5 5 LEU CB C 13 42.183 . . . . . . . A 5 LEU CB . 34485 1 47 . 1 . 1 5 5 LEU CG C 13 26.257 . . . . . . . A 5 LEU CG . 34485 1 48 . 1 . 1 5 5 LEU CD1 C 13 23.910 . . . . . . . A 5 LEU CD1 . 34485 1 49 . 1 . 1 5 5 LEU CD2 C 13 25.543 . . . . . . . A 5 LEU CD2 . 34485 1 50 . 1 . 1 5 5 LEU N N 15 120.427 . . . . . . . A 5 LEU N . 34485 1 51 . 1 . 1 6 6 ASN H H 1 9.675 . . . . . . . A 6 ASN H . 34485 1 52 . 1 . 1 6 6 ASN HA H 1 4.243 . . . . . . . A 6 ASN HA . 34485 1 53 . 1 . 1 6 6 ASN HB2 H 1 3.314 . . . . . . . A 6 ASN HB2 . 34485 1 54 . 1 . 1 6 6 ASN HB3 H 1 3.061 . . . . . . . A 6 ASN HB3 . 34485 1 55 . 1 . 1 6 6 ASN HD21 H 1 7.691 . . . . . . . A 6 ASN HD21 . 34485 1 56 . 1 . 1 6 6 ASN HD22 H 1 6.944 . . . . . . . A 6 ASN HD22 . 34485 1 57 . 1 . 1 6 6 ASN CB C 13 36.546 . . . . . . . A 6 ASN CB . 34485 1 58 . 1 . 1 6 6 ASN N N 15 118.777 . . . . . . . A 6 ASN N . 34485 1 59 . 1 . 1 6 6 ASN ND2 N 15 113.402 . . . . . . . A 6 ASN ND2 . 34485 1 60 . 1 . 1 7 7 SER H H 1 8.189 . . . . . . . A 7 SER H . 34485 1 61 . 1 . 1 7 7 SER HA H 1 4.453 . . . . . . . A 7 SER HA . 34485 1 62 . 1 . 1 7 7 SER HB2 H 1 3.875 . . . . . . . A 7 SER HB2 . 34485 1 63 . 1 . 1 7 7 SER HB3 H 1 3.920 . . . . . . . A 7 SER HB3 . 34485 1 64 . 1 . 1 7 7 SER CB C 13 64.011 . . . . . . . A 7 SER CB . 34485 1 65 . 1 . 1 7 7 SER N N 15 116.093 . . . . . . . A 7 SER N . 34485 1 66 . 1 . 1 8 8 HIS H H 1 8.809 . . . . . . . A 8 HIS H . 34485 1 67 . 1 . 1 8 8 HIS HA H 1 5.195 . . . . . . . A 8 HIS HA . 34485 1 68 . 1 . 1 8 8 HIS HB2 H 1 3.196 . . . . . . . A 8 HIS HB2 . 34485 1 69 . 1 . 1 8 8 HIS HB3 H 1 3.196 . . . . . . . A 8 HIS HB3 . 34485 1 70 . 1 . 1 8 8 HIS HD2 H 1 7.411 . . . . . . . A 8 HIS HD2 . 34485 1 71 . 1 . 1 8 8 HIS HE1 H 1 8.350 . . . . . . . A 8 HIS HE1 . 34485 1 72 . 1 . 1 8 8 HIS CA C 13 55.491 . . . . . . . A 8 HIS CA . 34485 1 73 . 1 . 1 8 8 HIS CB C 13 29.015 . . . . . . . A 8 HIS CB . 34485 1 74 . 1 . 1 8 8 HIS CD2 C 13 119.611 . . . . . . . A 8 HIS CD2 . 34485 1 75 . 1 . 1 8 8 HIS CE1 C 13 136.555 . . . . . . . A 8 HIS CE1 . 34485 1 76 . 1 . 1 8 8 HIS N N 15 121.836 . . . . . . . A 8 HIS N . 34485 1 77 . 1 . 1 9 9 CYS H H 1 8.127 . . . . . . . A 9 CYS H . 34485 1 78 . 1 . 1 9 9 CYS HA H 1 4.882 . . . . . . . A 9 CYS HA . 34485 1 79 . 1 . 1 9 9 CYS HB2 H 1 3.262 . . . . . . . A 9 CYS HB2 . 34485 1 80 . 1 . 1 9 9 CYS HB3 H 1 3.262 . . . . . . . A 9 CYS HB3 . 34485 1 81 . 1 . 1 9 9 CYS CA C 13 53.191 . . . . . . . A 9 CYS CA . 34485 1 82 . 1 . 1 9 9 CYS CB C 13 47.456 . . . . . . . A 9 CYS CB . 34485 1 83 . 1 . 1 9 9 CYS N N 15 119.402 . . . . . . . A 9 CYS N . 34485 1 84 . 1 . 1 10 10 TYR H H 1 9.218 . . . . . . . A 10 TYR H . 34485 1 85 . 1 . 1 10 10 TYR HA H 1 4.480 . . . . . . . A 10 TYR HA . 34485 1 86 . 1 . 1 10 10 TYR HB2 H 1 2.526 . . . . . . . A 10 TYR HB2 . 34485 1 87 . 1 . 1 10 10 TYR HB3 H 1 2.914 . . . . . . . A 10 TYR HB3 . 34485 1 88 . 1 . 1 10 10 TYR HD1 H 1 7.036 . . . . . . . A 10 TYR HD1 . 34485 1 89 . 1 . 1 10 10 TYR HD2 H 1 7.036 . . . . . . . A 10 TYR HD2 . 34485 1 90 . 1 . 1 10 10 TYR HE1 H 1 6.711 . . . . . . . A 10 TYR HE1 . 34485 1 91 . 1 . 1 10 10 TYR HE2 H 1 6.711 . . . . . . . A 10 TYR HE2 . 34485 1 92 . 1 . 1 10 10 TYR CA C 13 56.548 . . . . . . . A 10 TYR CA . 34485 1 93 . 1 . 1 10 10 TYR CB C 13 38.553 . . . . . . . A 10 TYR CB . 34485 1 94 . 1 . 1 10 10 TYR CD1 C 13 132.728 . . . . . . . A 10 TYR CD1 . 34485 1 95 . 1 . 1 10 10 TYR CD2 C 13 132.728 . . . . . . . A 10 TYR CD2 . 34485 1 96 . 1 . 1 10 10 TYR CE1 C 13 117.529 . . . . . . . A 10 TYR CE1 . 34485 1 97 . 1 . 1 10 10 TYR CE2 C 13 117.529 . . . . . . . A 10 TYR CE2 . 34485 1 98 . 1 . 1 10 10 TYR N N 15 119.600 . . . . . . . A 10 TYR N . 34485 1 99 . 1 . 1 11 11 ARG H H 1 8.135 . . . . . . . A 11 ARG H . 34485 1 100 . 1 . 1 11 11 ARG HA H 1 3.683 . . . . . . . A 11 ARG HA . 34485 1 101 . 1 . 1 11 11 ARG HB2 H 1 1.268 . . . . . . . A 11 ARG HB2 . 34485 1 102 . 1 . 1 11 11 ARG HB3 H 1 1.100 . . . . . . . A 11 ARG HB3 . 34485 1 103 . 1 . 1 11 11 ARG HG2 H 1 0.998 . . . . . . . A 11 ARG HG2 . 34485 1 104 . 1 . 1 11 11 ARG HG3 H 1 0.998 . . . . . . . A 11 ARG HG3 . 34485 1 105 . 1 . 1 11 11 ARG HD2 H 1 2.491 . . . . . . . A 11 ARG HD2 . 34485 1 106 . 1 . 1 11 11 ARG HD3 H 1 2.381 . . . . . . . A 11 ARG HD3 . 34485 1 107 . 1 . 1 11 11 ARG HE H 1 6.827 . . . . . . . A 11 ARG HE . 34485 1 108 . 1 . 1 11 11 ARG CA C 13 57.519 . . . . . . . A 11 ARG CA . 34485 1 109 . 1 . 1 11 11 ARG CB C 13 28.358 . . . . . . . A 11 ARG CB . 34485 1 110 . 1 . 1 11 11 ARG CG C 13 25.741 . . . . . . . A 11 ARG CG . 34485 1 111 . 1 . 1 11 11 ARG CD C 13 42.714 . . . . . . . A 11 ARG CD . 34485 1 112 . 1 . 1 11 11 ARG N N 15 122.632 . . . . . . . A 11 ARG N . 34485 1 113 . 1 . 1 12 12 GLN H H 1 8.447 . . . . . . . A 12 GLN H . 34485 1 114 . 1 . 1 12 12 GLN HA H 1 4.197 . . . . . . . A 12 GLN HA . 34485 1 115 . 1 . 1 12 12 GLN HB2 H 1 1.872 . . . . . . . A 12 GLN HB2 . 34485 1 116 . 1 . 1 12 12 GLN HB3 H 1 2.058 . . . . . . . A 12 GLN HB3 . 34485 1 117 . 1 . 1 12 12 GLN HG2 H 1 2.259 . . . . . . . A 12 GLN HG2 . 34485 1 118 . 1 . 1 12 12 GLN HG3 H 1 2.178 . . . . . . . A 12 GLN HG3 . 34485 1 119 . 1 . 1 12 12 GLN HE21 H 1 7.412 . . . . . . . A 12 GLN HE21 . 34485 1 120 . 1 . 1 12 12 GLN HE22 H 1 6.783 . . . . . . . A 12 GLN HE22 . 34485 1 121 . 1 . 1 12 12 GLN CA C 13 56.321 . . . . . . . A 12 GLN CA . 34485 1 122 . 1 . 1 12 12 GLN CB C 13 27.996 . . . . . . . A 12 GLN CB . 34485 1 123 . 1 . 1 12 12 GLN CG C 13 33.632 . . . . . . . A 12 GLN CG . 34485 1 124 . 1 . 1 12 12 GLN N N 15 117.372 . . . . . . . A 12 GLN N . 34485 1 125 . 1 . 1 12 12 GLN NE2 N 15 111.693 . . . . . . . A 12 GLN NE2 . 34485 1 126 . 1 . 1 13 13 HIS H H 1 8.067 . . . . . . . A 13 HIS H . 34485 1 127 . 1 . 1 13 13 HIS HA H 1 4.800 . . . . . . . A 13 HIS HA . 34485 1 128 . 1 . 1 13 13 HIS HB2 H 1 3.325 . . . . . . . A 13 HIS HB2 . 34485 1 129 . 1 . 1 13 13 HIS HB3 H 1 3.150 . . . . . . . A 13 HIS HB3 . 34485 1 130 . 1 . 1 13 13 HIS HD2 H 1 7.130 . . . . . . . A 13 HIS HD2 . 34485 1 131 . 1 . 1 13 13 HIS HE1 H 1 8.311 . . . . . . . A 13 HIS HE1 . 34485 1 132 . 1 . 1 13 13 HIS CB C 13 29.844 . . . . . . . A 13 HIS CB . 34485 1 133 . 1 . 1 13 13 HIS CD2 C 13 118.958 . . . . . . . A 13 HIS CD2 . 34485 1 134 . 1 . 1 13 13 HIS CE1 C 13 136.816 . . . . . . . A 13 HIS CE1 . 34485 1 135 . 1 . 1 13 13 HIS N N 15 117.611 . . . . . . . A 13 HIS N . 34485 1 136 . 1 . 1 14 14 ARG H H 1 8.707 . . . . . . . A 14 ARG H . 34485 1 137 . 1 . 1 14 14 ARG HA H 1 4.300 . . . . . . . A 14 ARG HA . 34485 1 138 . 1 . 1 14 14 ARG HB2 H 1 1.828 . . . . . . . A 14 ARG HB2 . 34485 1 139 . 1 . 1 14 14 ARG HB3 H 1 1.543 . . . . . . . A 14 ARG HB3 . 34485 1 140 . 1 . 1 14 14 ARG HG2 H 1 1.979 . . . . . . . A 14 ARG HG2 . 34485 1 141 . 1 . 1 14 14 ARG HD2 H 1 3.236 . . . . . . . A 14 ARG HD2 . 34485 1 142 . 1 . 1 14 14 ARG HD3 H 1 3.236 . . . . . . . A 14 ARG HD3 . 34485 1 143 . 1 . 1 14 14 ARG HE H 1 7.211 . . . . . . . A 14 ARG HE . 34485 1 144 . 1 . 1 14 14 ARG CB C 13 28.810 . . . . . . . A 14 ARG CB . 34485 1 145 . 1 . 1 14 14 ARG CG C 13 28.026 . . . . . . . A 14 ARG CG . 34485 1 146 . 1 . 1 14 14 ARG CD C 13 39.114 . . . . . . . A 14 ARG CD . 34485 1 147 . 1 . 1 14 14 ARG N N 15 120.947 . . . . . . . A 14 ARG N . 34485 1 148 . 1 . 1 15 15 GLU H H 1 8.370 . . . . . . . A 15 GLU H . 34485 1 149 . 1 . 1 15 15 GLU HA H 1 4.403 . . . . . . . A 15 GLU HA . 34485 1 150 . 1 . 1 15 15 GLU HB2 H 1 2.068 . . . . . . . A 15 GLU HB2 . 34485 1 151 . 1 . 1 15 15 GLU HB3 H 1 2.128 . . . . . . . A 15 GLU HB3 . 34485 1 152 . 1 . 1 15 15 GLU HG2 H 1 2.295 . . . . . . . A 15 GLU HG2 . 34485 1 153 . 1 . 1 15 15 GLU HG3 H 1 2.295 . . . . . . . A 15 GLU HG3 . 34485 1 154 . 1 . 1 15 15 GLU CB C 13 32.230 . . . . . . . A 15 GLU CB . 34485 1 155 . 1 . 1 15 15 GLU CG C 13 36.351 . . . . . . . A 15 GLU CG . 34485 1 156 . 1 . 1 16 16 CYS H H 1 8.610 . . . . . . . A 16 CYS H . 34485 1 157 . 1 . 1 16 16 CYS HA H 1 5.078 . . . . . . . A 16 CYS HA . 34485 1 158 . 1 . 1 16 16 CYS HB2 H 1 2.743 . . . . . . . A 16 CYS HB2 . 34485 1 159 . 1 . 1 16 16 CYS HB3 H 1 3.082 . . . . . . . A 16 CYS HB3 . 34485 1 160 . 1 . 1 16 16 CYS CA C 13 54.823 . . . . . . . A 16 CYS CA . 34485 1 161 . 1 . 1 16 16 CYS CB C 13 39.247 . . . . . . . A 16 CYS CB . 34485 1 162 . 1 . 1 16 16 CYS N N 15 118.356 . . . . . . . A 16 CYS N . 34485 1 163 . 1 . 1 17 17 CYS H H 1 9.327 . . . . . . . A 17 CYS H . 34485 1 164 . 1 . 1 17 17 CYS HA H 1 4.550 . . . . . . . A 17 CYS HA . 34485 1 165 . 1 . 1 17 17 CYS HB2 H 1 3.437 . . . . . . . A 17 CYS HB2 . 34485 1 166 . 1 . 1 17 17 CYS HB3 H 1 2.545 . . . . . . . A 17 CYS HB3 . 34485 1 167 . 1 . 1 17 17 CYS CB C 13 40.383 . . . . . . . A 17 CYS CB . 34485 1 168 . 1 . 1 17 17 CYS N N 15 121.274 . . . . . . . A 17 CYS N . 34485 1 169 . 1 . 1 18 18 HIS H H 1 8.561 . . . . . . . A 18 HIS H . 34485 1 170 . 1 . 1 18 18 HIS HA H 1 4.363 . . . . . . . A 18 HIS HA . 34485 1 171 . 1 . 1 18 18 HIS HB2 H 1 3.314 . . . . . . . A 18 HIS HB2 . 34485 1 172 . 1 . 1 18 18 HIS HB3 H 1 3.154 . . . . . . . A 18 HIS HB3 . 34485 1 173 . 1 . 1 18 18 HIS HD2 H 1 7.335 . . . . . . . A 18 HIS HD2 . 34485 1 174 . 1 . 1 18 18 HIS HE1 H 1 8.512 . . . . . . . A 18 HIS HE1 . 34485 1 175 . 1 . 1 18 18 HIS CB C 13 28.263 . . . . . . . A 18 HIS CB . 34485 1 176 . 1 . 1 18 18 HIS CD2 C 13 119.860 . . . . . . . A 18 HIS CD2 . 34485 1 177 . 1 . 1 18 18 HIS CE1 C 13 136.658 . . . . . . . A 18 HIS CE1 . 34485 1 178 . 1 . 1 18 18 HIS N N 15 117.201 . . . . . . . A 18 HIS N . 34485 1 179 . 1 . 1 19 19 GLY H H 1 8.652 . . . . . . . A 19 GLY H . 34485 1 180 . 1 . 1 19 19 GLY HA2 H 1 3.513 . . . . . . . A 19 GLY HA2 . 34485 1 181 . 1 . 1 19 19 GLY HA3 H 1 4.239 . . . . . . . A 19 GLY HA3 . 34485 1 182 . 1 . 1 19 19 GLY CA C 13 44.310 . . . . . . . A 19 GLY CA . 34485 1 183 . 1 . 1 19 19 GLY N N 15 114.095 . . . . . . . A 19 GLY N . 34485 1 184 . 1 . 1 20 20 LEU H H 1 8.046 . . . . . . . A 20 LEU H . 34485 1 185 . 1 . 1 20 20 LEU HA H 1 5.238 . . . . . . . A 20 LEU HA . 34485 1 186 . 1 . 1 20 20 LEU HB2 H 1 2.167 . . . . . . . A 20 LEU HB2 . 34485 1 187 . 1 . 1 20 20 LEU HB3 H 1 1.151 . . . . . . . A 20 LEU HB3 . 34485 1 188 . 1 . 1 20 20 LEU HG H 1 1.384 . . . . . . . A 20 LEU HG . 34485 1 189 . 1 . 1 20 20 LEU HD11 H 1 0.687 . . . . . . . A 20 LEU HD11 . 34485 1 190 . 1 . 1 20 20 LEU HD12 H 1 0.687 . . . . . . . A 20 LEU HD12 . 34485 1 191 . 1 . 1 20 20 LEU HD13 H 1 0.687 . . . . . . . A 20 LEU HD13 . 34485 1 192 . 1 . 1 20 20 LEU HD21 H 1 0.837 . . . . . . . A 20 LEU HD21 . 34485 1 193 . 1 . 1 20 20 LEU HD22 H 1 0.837 . . . . . . . A 20 LEU HD22 . 34485 1 194 . 1 . 1 20 20 LEU HD23 H 1 0.837 . . . . . . . A 20 LEU HD23 . 34485 1 195 . 1 . 1 20 20 LEU CA C 13 52.351 . . . . . . . A 20 LEU CA . 34485 1 196 . 1 . 1 20 20 LEU CB C 13 44.004 . . . . . . . A 20 LEU CB . 34485 1 197 . 1 . 1 20 20 LEU CD1 C 13 23.024 . . . . . . . A 20 LEU CD1 . 34485 1 198 . 1 . 1 20 20 LEU CD2 C 13 26.295 . . . . . . . A 20 LEU CD2 . 34485 1 199 . 1 . 1 21 21 VAL H H 1 9.480 . . . . . . . A 21 VAL H . 34485 1 200 . 1 . 1 21 21 VAL HA H 1 4.504 . . . . . . . A 21 VAL HA . 34485 1 201 . 1 . 1 21 21 VAL HB H 1 1.980 . . . . . . . A 21 VAL HB . 34485 1 202 . 1 . 1 21 21 VAL HG11 H 1 0.890 . . . . . . . A 21 VAL HG11 . 34485 1 203 . 1 . 1 21 21 VAL HG12 H 1 0.890 . . . . . . . A 21 VAL HG12 . 34485 1 204 . 1 . 1 21 21 VAL HG13 H 1 0.890 . . . . . . . A 21 VAL HG13 . 34485 1 205 . 1 . 1 21 21 VAL HG21 H 1 0.837 . . . . . . . A 21 VAL HG21 . 34485 1 206 . 1 . 1 21 21 VAL HG22 H 1 0.837 . . . . . . . A 21 VAL HG22 . 34485 1 207 . 1 . 1 21 21 VAL HG23 H 1 0.837 . . . . . . . A 21 VAL HG23 . 34485 1 208 . 1 . 1 21 21 VAL CA C 13 59.212 . . . . . . . A 21 VAL CA . 34485 1 209 . 1 . 1 21 21 VAL CB C 13 35.477 . . . . . . . A 21 VAL CB . 34485 1 210 . 1 . 1 21 21 VAL CG1 C 13 21.335 . . . . . . . A 21 VAL CG1 . 34485 1 211 . 1 . 1 21 21 VAL CG2 C 13 19.379 . . . . . . . A 21 VAL CG2 . 34485 1 212 . 1 . 1 21 21 VAL N N 15 116.748 . . . . . . . A 21 VAL N . 34485 1 213 . 1 . 1 22 22 CYS H H 1 8.748 . . . . . . . A 22 CYS H . 34485 1 214 . 1 . 1 22 22 CYS HA H 1 5.091 . . . . . . . A 22 CYS HA . 34485 1 215 . 1 . 1 22 22 CYS HB2 H 1 3.199 . . . . . . . A 22 CYS HB2 . 34485 1 216 . 1 . 1 22 22 CYS HB3 H 1 3.167 . . . . . . . A 22 CYS HB3 . 34485 1 217 . 1 . 1 22 22 CYS CA C 13 55.232 . . . . . . . A 22 CYS CA . 34485 1 218 . 1 . 1 22 22 CYS CB C 13 41.112 . . . . . . . A 22 CYS CB . 34485 1 219 . 1 . 1 22 22 CYS N N 15 124.427 . . . . . . . A 22 CYS N . 34485 1 220 . 1 . 1 23 23 ARG H H 1 9.187 . . . . . . . A 23 ARG H . 34485 1 221 . 1 . 1 23 23 ARG HA H 1 4.843 . . . . . . . A 23 ARG HA . 34485 1 222 . 1 . 1 23 23 ARG HB2 H 1 1.710 . . . . . . . A 23 ARG HB2 . 34485 1 223 . 1 . 1 23 23 ARG HB3 H 1 1.574 . . . . . . . A 23 ARG HB3 . 34485 1 224 . 1 . 1 23 23 ARG HG2 H 1 1.524 . . . . . . . A 23 ARG HG2 . 34485 1 225 . 1 . 1 23 23 ARG HG3 H 1 1.524 . . . . . . . A 23 ARG HG3 . 34485 1 226 . 1 . 1 23 23 ARG HD2 H 1 3.055 . . . . . . . A 23 ARG HD2 . 34485 1 227 . 1 . 1 23 23 ARG HD3 H 1 3.202 . . . . . . . A 23 ARG HD3 . 34485 1 228 . 1 . 1 23 23 ARG CB C 13 35.074 . . . . . . . A 23 ARG CB . 34485 1 229 . 1 . 1 23 23 ARG CG C 13 27.126 . . . . . . . A 23 ARG CG . 34485 1 230 . 1 . 1 23 23 ARG CD C 13 43.091 . . . . . . . A 23 ARG CD . 34485 1 231 . 1 . 1 23 23 ARG N N 15 129.640 . . . . . . . A 23 ARG N . 34485 1 232 . 1 . 1 24 24 ARG H H 1 7.651 . . . . . . . A 24 ARG H . 34485 1 233 . 1 . 1 24 24 ARG HA H 1 4.072 . . . . . . . A 24 ARG HA . 34485 1 234 . 1 . 1 24 24 ARG HB2 H 1 0.817 . . . . . . . A 24 ARG HB2 . 34485 1 235 . 1 . 1 24 24 ARG HB3 H 1 0.402 . . . . . . . A 24 ARG HB3 . 34485 1 236 . 1 . 1 24 24 ARG HG2 H 1 0.826 . . . . . . . A 24 ARG HG2 . 34485 1 237 . 1 . 1 24 24 ARG HG3 H 1 0.614 . . . . . . . A 24 ARG HG3 . 34485 1 238 . 1 . 1 24 24 ARG HD2 H 1 2.697 . . . . . . . A 24 ARG HD2 . 34485 1 239 . 1 . 1 24 24 ARG HD3 H 1 2.785 . . . . . . . A 24 ARG HD3 . 34485 1 240 . 1 . 1 24 24 ARG CA C 13 52.661 . . . . . . . A 24 ARG CA . 34485 1 241 . 1 . 1 24 24 ARG CB C 13 29.229 . . . . . . . A 24 ARG CB . 34485 1 242 . 1 . 1 24 24 ARG CG C 13 25.126 . . . . . . . A 24 ARG CG . 34485 1 243 . 1 . 1 24 24 ARG CD C 13 43.271 . . . . . . . A 24 ARG CD . 34485 1 244 . 1 . 1 24 24 ARG N N 15 123.444 . . . . . . . A 24 ARG N . 34485 1 245 . 1 . 1 25 25 PRO HA H 1 4.302 . . . . . . . A 25 PRO HA . 34485 1 246 . 1 . 1 25 25 PRO HB2 H 1 2.103 . . . . . . . A 25 PRO HB2 . 34485 1 247 . 1 . 1 25 25 PRO HB3 H 1 1.639 . . . . . . . A 25 PRO HB3 . 34485 1 248 . 1 . 1 25 25 PRO HG2 H 1 1.888 . . . . . . . A 25 PRO HG2 . 34485 1 249 . 1 . 1 25 25 PRO HG3 H 1 1.814 . . . . . . . A 25 PRO HG3 . 34485 1 250 . 1 . 1 25 25 PRO HD2 H 1 3.777 . . . . . . . A 25 PRO HD2 . 34485 1 251 . 1 . 1 25 25 PRO HD3 H 1 3.441 . . . . . . . A 25 PRO HD3 . 34485 1 252 . 1 . 1 25 25 PRO CB C 13 31.844 . . . . . . . A 25 PRO CB . 34485 1 253 . 1 . 1 25 25 PRO CG C 13 27.177 . . . . . . . A 25 PRO CG . 34485 1 254 . 1 . 1 25 25 PRO CD C 13 50.381 . . . . . . . A 25 PRO CD . 34485 1 255 . 1 . 1 26 26 ASN H H 1 8.391 . . . . . . . A 26 ASN H . 34485 1 256 . 1 . 1 26 26 ASN HA H 1 4.561 . . . . . . . A 26 ASN HA . 34485 1 257 . 1 . 1 26 26 ASN HB2 H 1 2.673 . . . . . . . A 26 ASN HB2 . 34485 1 258 . 1 . 1 26 26 ASN HB3 H 1 2.730 . . . . . . . A 26 ASN HB3 . 34485 1 259 . 1 . 1 26 26 ASN HD21 H 1 7.512 . . . . . . . A 26 ASN HD21 . 34485 1 260 . 1 . 1 26 26 ASN HD22 H 1 6.873 . . . . . . . A 26 ASN HD22 . 34485 1 261 . 1 . 1 26 26 ASN CA C 13 52.890 . . . . . . . A 26 ASN CA . 34485 1 262 . 1 . 1 26 26 ASN CB C 13 38.032 . . . . . . . A 26 ASN CB . 34485 1 263 . 1 . 1 26 26 ASN ND2 N 15 112.280 . . . . . . . A 26 ASN ND2 . 34485 1 264 . 1 . 1 27 27 TYR H H 1 7.693 . . . . . . . A 27 TYR H . 34485 1 265 . 1 . 1 27 27 TYR HA H 1 4.615 . . . . . . . A 27 TYR HA . 34485 1 266 . 1 . 1 27 27 TYR HB2 H 1 3.049 . . . . . . . A 27 TYR HB2 . 34485 1 267 . 1 . 1 27 27 TYR HB3 H 1 2.946 . . . . . . . A 27 TYR HB3 . 34485 1 268 . 1 . 1 27 27 TYR HD1 H 1 7.078 . . . . . . . A 27 TYR HD1 . 34485 1 269 . 1 . 1 27 27 TYR HD2 H 1 7.078 . . . . . . . A 27 TYR HD2 . 34485 1 270 . 1 . 1 27 27 TYR HE1 H 1 6.837 . . . . . . . A 27 TYR HE1 . 34485 1 271 . 1 . 1 27 27 TYR HE2 H 1 6.837 . . . . . . . A 27 TYR HE2 . 34485 1 272 . 1 . 1 27 27 TYR CA C 13 56.780 . . . . . . . A 27 TYR CA . 34485 1 273 . 1 . 1 27 27 TYR CB C 13 38.781 . . . . . . . A 27 TYR CB . 34485 1 274 . 1 . 1 27 27 TYR CD1 C 13 132.877 . . . . . . . A 27 TYR CD1 . 34485 1 275 . 1 . 1 27 27 TYR CD2 C 13 132.877 . . . . . . . A 27 TYR CD2 . 34485 1 276 . 1 . 1 27 27 TYR CE1 C 13 117.865 . . . . . . . A 27 TYR CE1 . 34485 1 277 . 1 . 1 27 27 TYR CE2 C 13 117.865 . . . . . . . A 27 TYR CE2 . 34485 1 278 . 1 . 1 27 27 TYR N N 15 118.541 . . . . . . . A 27 TYR N . 34485 1 279 . 1 . 1 28 28 GLY H H 1 8.380 . . . . . . . A 28 GLY H . 34485 1 280 . 1 . 1 28 28 GLY HA2 H 1 3.993 . . . . . . . A 28 GLY HA2 . 34485 1 281 . 1 . 1 28 28 GLY HA3 H 1 3.816 . . . . . . . A 28 GLY HA3 . 34485 1 282 . 1 . 1 28 28 GLY CA C 13 45.050 . . . . . . . A 28 GLY CA . 34485 1 283 . 1 . 1 28 28 GLY N N 15 108.969 . . . . . . . A 28 GLY N . 34485 1 284 . 1 . 1 29 29 ASN H H 1 8.373 . . . . . . . A 29 ASN H . 34485 1 285 . 1 . 1 29 29 ASN HA H 1 4.731 . . . . . . . A 29 ASN HA . 34485 1 286 . 1 . 1 29 29 ASN HB2 H 1 2.835 . . . . . . . A 29 ASN HB2 . 34485 1 287 . 1 . 1 29 29 ASN HB3 H 1 2.835 . . . . . . . A 29 ASN HB3 . 34485 1 288 . 1 . 1 29 29 ASN HD21 H 1 7.576 . . . . . . . A 29 ASN HD21 . 34485 1 289 . 1 . 1 29 29 ASN HD22 H 1 6.919 . . . . . . . A 29 ASN HD22 . 34485 1 290 . 1 . 1 29 29 ASN CB C 13 38.580 . . . . . . . A 29 ASN CB . 34485 1 291 . 1 . 1 29 29 ASN N N 15 110.162 . . . . . . . A 29 ASN N . 34485 1 292 . 1 . 1 29 29 ASN ND2 N 15 112.260 . . . . . . . A 29 ASN ND2 . 34485 1 293 . 1 . 1 30 30 GLY H H 1 8.385 . . . . . . . A 30 GLY H . 34485 1 294 . 1 . 1 30 30 GLY HA2 H 1 3.907 . . . . . . . A 30 GLY HA2 . 34485 1 295 . 1 . 1 30 30 GLY HA3 H 1 4.032 . . . . . . . A 30 GLY HA3 . 34485 1 296 . 1 . 1 30 30 GLY CA C 13 45.206 . . . . . . . A 30 GLY CA . 34485 1 297 . 1 . 1 31 31 ARG H H 1 8.178 . . . . . . . A 31 ARG H . 34485 1 298 . 1 . 1 31 31 ARG HA H 1 4.361 . . . . . . . A 31 ARG HA . 34485 1 299 . 1 . 1 31 31 ARG HB2 H 1 1.881 . . . . . . . A 31 ARG HB2 . 34485 1 300 . 1 . 1 31 31 ARG HB3 H 1 1.762 . . . . . . . A 31 ARG HB3 . 34485 1 301 . 1 . 1 31 31 ARG HG2 H 1 1.644 . . . . . . . A 31 ARG HG2 . 34485 1 302 . 1 . 1 31 31 ARG HG3 H 1 1.609 . . . . . . . A 31 ARG HG3 . 34485 1 303 . 1 . 1 31 31 ARG HD2 H 1 3.188 . . . . . . . A 31 ARG HD2 . 34485 1 304 . 1 . 1 31 31 ARG HD3 H 1 3.188 . . . . . . . A 31 ARG HD3 . 34485 1 305 . 1 . 1 31 31 ARG CB C 13 30.318 . . . . . . . A 31 ARG CB . 34485 1 306 . 1 . 1 31 31 ARG CG C 13 26.685 . . . . . . . A 31 ARG CG . 34485 1 307 . 1 . 1 31 31 ARG CD C 13 42.983 . . . . . . . A 31 ARG CD . 34485 1 308 . 1 . 1 31 31 ARG N N 15 119.858 . . . . . . . A 31 ARG N . 34485 1 309 . 1 . 1 32 32 GLY H H 1 8.476 . . . . . . . A 32 GLY H . 34485 1 310 . 1 . 1 32 32 GLY HA2 H 1 3.954 . . . . . . . A 32 GLY HA2 . 34485 1 311 . 1 . 1 32 32 GLY HA3 H 1 3.874 . . . . . . . A 32 GLY HA3 . 34485 1 312 . 1 . 1 32 32 GLY CA C 13 45.206 . . . . . . . A 32 GLY CA . 34485 1 313 . 1 . 1 33 33 ILE H H 1 7.877 . . . . . . . A 33 ILE H . 34485 1 314 . 1 . 1 33 33 ILE HA H 1 4.189 . . . . . . . A 33 ILE HA . 34485 1 315 . 1 . 1 33 33 ILE HB H 1 1.911 . . . . . . . A 33 ILE HB . 34485 1 316 . 1 . 1 33 33 ILE HG12 H 1 1.144 . . . . . . . A 33 ILE HG12 . 34485 1 317 . 1 . 1 33 33 ILE HG13 H 1 1.381 . . . . . . . A 33 ILE HG13 . 34485 1 318 . 1 . 1 33 33 ILE HG21 H 1 0.868 . . . . . . . A 33 ILE HG21 . 34485 1 319 . 1 . 1 33 33 ILE HG22 H 1 0.868 . . . . . . . A 33 ILE HG22 . 34485 1 320 . 1 . 1 33 33 ILE HG23 H 1 0.868 . . . . . . . A 33 ILE HG23 . 34485 1 321 . 1 . 1 33 33 ILE HD11 H 1 0.827 . . . . . . . A 33 ILE HD11 . 34485 1 322 . 1 . 1 33 33 ILE HD12 H 1 0.827 . . . . . . . A 33 ILE HD12 . 34485 1 323 . 1 . 1 33 33 ILE HD13 H 1 0.827 . . . . . . . A 33 ILE HD13 . 34485 1 324 . 1 . 1 33 33 ILE CA C 13 60.790 . . . . . . . A 33 ILE CA . 34485 1 325 . 1 . 1 33 33 ILE CB C 13 38.361 . . . . . . . A 33 ILE CB . 34485 1 326 . 1 . 1 33 33 ILE CG1 C 13 26.691 . . . . . . . A 33 ILE CG1 . 34485 1 327 . 1 . 1 33 33 ILE CG2 C 13 17.435 . . . . . . . A 33 ILE CG2 . 34485 1 328 . 1 . 1 33 33 ILE CD1 C 13 12.508 . . . . . . . A 33 ILE CD1 . 34485 1 329 . 1 . 1 33 33 ILE N N 15 118.230 . . . . . . . A 33 ILE N . 34485 1 330 . 1 . 1 34 34 LEU H H 1 7.923 . . . . . . . A 34 LEU H . 34485 1 331 . 1 . 1 34 34 LEU HA H 1 4.524 . . . . . . . A 34 LEU HA . 34485 1 332 . 1 . 1 34 34 LEU HB2 H 1 1.541 . . . . . . . A 34 LEU HB2 . 34485 1 333 . 1 . 1 34 34 LEU HB3 H 1 1.376 . . . . . . . A 34 LEU HB3 . 34485 1 334 . 1 . 1 34 34 LEU HG H 1 1.538 . . . . . . . A 34 LEU HG . 34485 1 335 . 1 . 1 34 34 LEU HD11 H 1 0.674 . . . . . . . A 34 LEU HD11 . 34485 1 336 . 1 . 1 34 34 LEU HD12 H 1 0.674 . . . . . . . A 34 LEU HD12 . 34485 1 337 . 1 . 1 34 34 LEU HD13 H 1 0.674 . . . . . . . A 34 LEU HD13 . 34485 1 338 . 1 . 1 34 34 LEU HD21 H 1 0.734 . . . . . . . A 34 LEU HD21 . 34485 1 339 . 1 . 1 34 34 LEU HD22 H 1 0.734 . . . . . . . A 34 LEU HD22 . 34485 1 340 . 1 . 1 34 34 LEU HD23 H 1 0.734 . . . . . . . A 34 LEU HD23 . 34485 1 341 . 1 . 1 34 34 LEU CA C 13 54.343 . . . . . . . A 34 LEU CA . 34485 1 342 . 1 . 1 34 34 LEU CB C 13 42.589 . . . . . . . A 34 LEU CB . 34485 1 343 . 1 . 1 34 34 LEU CG C 13 27.134 . . . . . . . A 34 LEU CG . 34485 1 344 . 1 . 1 34 34 LEU CD1 C 13 24.536 . . . . . . . A 34 LEU CD1 . 34485 1 345 . 1 . 1 34 34 LEU CD2 C 13 22.869 . . . . . . . A 34 LEU CD2 . 34485 1 346 . 1 . 1 34 34 LEU N N 15 124.880 . . . . . . . A 34 LEU N . 34485 1 347 . 1 . 1 35 35 TRP H H 1 8.500 . . . . . . . A 35 TRP H . 34485 1 348 . 1 . 1 35 35 TRP HA H 1 4.577 . . . . . . . A 35 TRP HA . 34485 1 349 . 1 . 1 35 35 TRP HB2 H 1 3.206 . . . . . . . A 35 TRP HB2 . 34485 1 350 . 1 . 1 35 35 TRP HB3 H 1 3.206 . . . . . . . A 35 TRP HB3 . 34485 1 351 . 1 . 1 35 35 TRP HD1 H 1 7.403 . . . . . . . A 35 TRP HD1 . 34485 1 352 . 1 . 1 35 35 TRP HE1 H 1 10.246 . . . . . . . A 35 TRP HE1 . 34485 1 353 . 1 . 1 35 35 TRP HE3 H 1 7.403 . . . . . . . A 35 TRP HE3 . 34485 1 354 . 1 . 1 35 35 TRP HZ2 H 1 7.486 . . . . . . . A 35 TRP HZ2 . 34485 1 355 . 1 . 1 35 35 TRP HZ3 H 1 7.179 . . . . . . . A 35 TRP HZ3 . 34485 1 356 . 1 . 1 35 35 TRP HH2 H 1 7.247 . . . . . . . A 35 TRP HH2 . 34485 1 357 . 1 . 1 35 35 TRP CA C 13 56.981 . . . . . . . A 35 TRP CA . 34485 1 358 . 1 . 1 35 35 TRP CB C 13 29.198 . . . . . . . A 35 TRP CB . 34485 1 359 . 1 . 1 35 35 TRP CD1 C 13 125.650 . . . . . . . A 35 TRP CD1 . 34485 1 360 . 1 . 1 35 35 TRP CE3 C 13 121.144 . . . . . . . A 35 TRP CE3 . 34485 1 361 . 1 . 1 35 35 TRP CZ2 C 13 113.995 . . . . . . . A 35 TRP CZ2 . 34485 1 362 . 1 . 1 35 35 TRP CZ3 C 13 121.841 . . . . . . . A 35 TRP CZ3 . 34485 1 363 . 1 . 1 35 35 TRP CH2 C 13 124.406 . . . . . . . A 35 TRP CH2 . 34485 1 364 . 1 . 1 35 35 TRP N N 15 124.037 . . . . . . . A 35 TRP N . 34485 1 365 . 1 . 1 35 35 TRP NE1 N 15 129.644 . . . . . . . A 35 TRP NE1 . 34485 1 366 . 1 . 1 36 36 LYS H H 1 8.904 . . . . . . . A 36 LYS H . 34485 1 367 . 1 . 1 36 36 LYS HA H 1 5.416 . . . . . . . A 36 LYS HA . 34485 1 368 . 1 . 1 36 36 LYS HB2 H 1 1.518 . . . . . . . A 36 LYS HB2 . 34485 1 369 . 1 . 1 36 36 LYS HB3 H 1 1.467 . . . . . . . A 36 LYS HB3 . 34485 1 370 . 1 . 1 36 36 LYS HG2 H 1 1.271 . . . . . . . A 36 LYS HG2 . 34485 1 371 . 1 . 1 36 36 LYS HG3 H 1 1.207 . . . . . . . A 36 LYS HG3 . 34485 1 372 . 1 . 1 36 36 LYS HD2 H 1 1.544 . . . . . . . A 36 LYS HD2 . 34485 1 373 . 1 . 1 36 36 LYS HD3 H 1 1.590 . . . . . . . A 36 LYS HD3 . 34485 1 374 . 1 . 1 36 36 LYS HE2 H 1 2.868 . . . . . . . A 36 LYS HE2 . 34485 1 375 . 1 . 1 36 36 LYS HE3 H 1 2.844 . . . . . . . A 36 LYS HE3 . 34485 1 376 . 1 . 1 36 36 LYS CA C 13 54.609 . . . . . . . A 36 LYS CA . 34485 1 377 . 1 . 1 36 36 LYS CB C 13 37.825 . . . . . . . A 36 LYS CB . 34485 1 378 . 1 . 1 36 36 LYS CG C 13 24.438 . . . . . . . A 36 LYS CG . 34485 1 379 . 1 . 1 36 36 LYS CD C 13 29.448 . . . . . . . A 36 LYS CD . 34485 1 380 . 1 . 1 36 36 LYS CE C 13 41.838 . . . . . . . A 36 LYS CE . 34485 1 381 . 1 . 1 36 36 LYS N N 15 120.166 . . . . . . . A 36 LYS N . 34485 1 382 . 1 . 1 37 37 CYS H H 1 8.356 . . . . . . . A 37 CYS H . 34485 1 383 . 1 . 1 37 37 CYS HA H 1 5.168 . . . . . . . A 37 CYS HA . 34485 1 384 . 1 . 1 37 37 CYS HB2 H 1 3.015 . . . . . . . A 37 CYS HB2 . 34485 1 385 . 1 . 1 37 37 CYS HB3 H 1 2.699 . . . . . . . A 37 CYS HB3 . 34485 1 386 . 1 . 1 37 37 CYS CA C 13 53.604 . . . . . . . A 37 CYS CA . 34485 1 387 . 1 . 1 37 37 CYS CB C 13 39.225 . . . . . . . A 37 CYS CB . 34485 1 388 . 1 . 1 38 38 VAL H H 1 9.471 . . . . . . . A 38 VAL H . 34485 1 389 . 1 . 1 38 38 VAL HA H 1 4.815 . . . . . . . A 38 VAL HA . 34485 1 390 . 1 . 1 38 38 VAL HB H 1 2.342 . . . . . . . A 38 VAL HB . 34485 1 391 . 1 . 1 38 38 VAL HG11 H 1 0.942 . . . . . . . A 38 VAL HG11 . 34485 1 392 . 1 . 1 38 38 VAL HG12 H 1 0.942 . . . . . . . A 38 VAL HG12 . 34485 1 393 . 1 . 1 38 38 VAL HG13 H 1 0.942 . . . . . . . A 38 VAL HG13 . 34485 1 394 . 1 . 1 38 38 VAL HG21 H 1 0.839 . . . . . . . A 38 VAL HG21 . 34485 1 395 . 1 . 1 38 38 VAL HG22 H 1 0.839 . . . . . . . A 38 VAL HG22 . 34485 1 396 . 1 . 1 38 38 VAL HG23 H 1 0.839 . . . . . . . A 38 VAL HG23 . 34485 1 397 . 1 . 1 38 38 VAL CA C 13 58.850 . . . . . . . A 38 VAL CA . 34485 1 398 . 1 . 1 38 38 VAL CB C 13 35.266 . . . . . . . A 38 VAL CB . 34485 1 399 . 1 . 1 38 38 VAL CG1 C 13 21.377 . . . . . . . A 38 VAL CG1 . 34485 1 400 . 1 . 1 38 38 VAL CG2 C 13 18.845 . . . . . . . A 38 VAL CG2 . 34485 1 401 . 1 . 1 38 38 VAL N N 15 120.494 . . . . . . . A 38 VAL N . 34485 1 402 . 1 . 1 39 39 ARG H H 1 8.409 . . . . . . . A 39 ARG H . 34485 1 403 . 1 . 1 39 39 ARG HA H 1 4.230 . . . . . . . A 39 ARG HA . 34485 1 404 . 1 . 1 39 39 ARG HB2 H 1 1.875 . . . . . . . A 39 ARG HB2 . 34485 1 405 . 1 . 1 39 39 ARG HB3 H 1 1.698 . . . . . . . A 39 ARG HB3 . 34485 1 406 . 1 . 1 39 39 ARG HG2 H 1 1.693 . . . . . . . A 39 ARG HG2 . 34485 1 407 . 1 . 1 39 39 ARG HG3 H 1 1.789 . . . . . . . A 39 ARG HG3 . 34485 1 408 . 1 . 1 39 39 ARG HD2 H 1 3.241 . . . . . . . A 39 ARG HD2 . 34485 1 409 . 1 . 1 39 39 ARG HD3 H 1 3.241 . . . . . . . A 39 ARG HD3 . 34485 1 410 . 1 . 1 39 39 ARG CA C 13 57.509 . . . . . . . A 39 ARG CA . 34485 1 411 . 1 . 1 39 39 ARG CB C 13 29.639 . . . . . . . A 39 ARG CB . 34485 1 412 . 1 . 1 39 39 ARG CG C 13 27.573 . . . . . . . A 39 ARG CG . 34485 1 413 . 1 . 1 39 39 ARG CD C 13 42.935 . . . . . . . A 39 ARG CD . 34485 1 414 . 1 . 1 39 39 ARG N N 15 120.369 . . . . . . . A 39 ARG N . 34485 1 415 . 1 . 1 40 40 ALA H H 1 7.938 . . . . . . . A 40 ALA H . 34485 1 416 . 1 . 1 40 40 ALA HA H 1 3.962 . . . . . . . A 40 ALA HA . 34485 1 417 . 1 . 1 40 40 ALA HB1 H 1 1.209 . . . . . . . A 40 ALA HB1 . 34485 1 418 . 1 . 1 40 40 ALA HB2 H 1 1.209 . . . . . . . A 40 ALA HB2 . 34485 1 419 . 1 . 1 40 40 ALA HB3 H 1 1.209 . . . . . . . A 40 ALA HB3 . 34485 1 420 . 1 . 1 40 40 ALA CA C 13 53.762 . . . . . . . A 40 ALA CA . 34485 1 421 . 1 . 1 40 40 ALA CB C 13 19.196 . . . . . . . A 40 ALA CB . 34485 1 422 . 1 . 1 40 40 ALA N N 15 130.889 . . . . . . . A 40 ALA N . 34485 1 stop_ save_