data_34486 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34486 _Entry.Title ; NMR solution structure of alpha-AnmTX- Ms11a-3 (Ms11a-3) ; _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. . . 34486 2 F. Kornilov F. D. . . 34486 3 V. Lushpa V. A. . . 34486 4 Y. Logashina Y. A. . . 34486 5 E. Maleeva E. E. . . 34486 6 Y. Andreev Y. A. . . 34486 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PROTEIN . 34486 TOXIN . 34486 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34486 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 142 34486 '15N chemical shifts' 50 34486 '1H chemical shifts' 304 34486 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 . 34486 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6XYI 'BMRB Entry Tracking System' 34486 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34486 _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-3 (Ms11a-3) ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'TO BE PUBLISHED' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 F. Kornilov F. D. . . 34486 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34486 _Assembly.ID 1 _Assembly.Name AMS9.3.1 _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 . . . . . . 34486 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 . . . . . . . . . . . . 34486 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . . . 34486 1 3 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 37 37 SG . . . . . . . . . . . . 34486 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34486 _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 ; GCKKLNSYCTRQHRECCHGL VCRRPDYGIGRGILWKCTRA RK ; _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 42 _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 4936.888 _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 . 34486 1 2 . CYS . 34486 1 3 . LYS . 34486 1 4 . LYS . 34486 1 5 . LEU . 34486 1 6 . ASN . 34486 1 7 . SER . 34486 1 8 . TYR . 34486 1 9 . CYS . 34486 1 10 . THR . 34486 1 11 . ARG . 34486 1 12 . GLN . 34486 1 13 . HIS . 34486 1 14 . ARG . 34486 1 15 . GLU . 34486 1 16 . CYS . 34486 1 17 . CYS . 34486 1 18 . HIS . 34486 1 19 . GLY . 34486 1 20 . LEU . 34486 1 21 . VAL . 34486 1 22 . CYS . 34486 1 23 . ARG . 34486 1 24 . ARG . 34486 1 25 . PRO . 34486 1 26 . ASP . 34486 1 27 . TYR . 34486 1 28 . GLY . 34486 1 29 . ILE . 34486 1 30 . GLY . 34486 1 31 . ARG . 34486 1 32 . GLY . 34486 1 33 . ILE . 34486 1 34 . LEU . 34486 1 35 . TRP . 34486 1 36 . LYS . 34486 1 37 . CYS . 34486 1 38 . THR . 34486 1 39 . ARG . 34486 1 40 . ALA . 34486 1 41 . ARG . 34486 1 42 . LYS . 34486 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 34486 1 . CYS 2 2 34486 1 . LYS 3 3 34486 1 . LYS 4 4 34486 1 . LEU 5 5 34486 1 . ASN 6 6 34486 1 . SER 7 7 34486 1 . TYR 8 8 34486 1 . CYS 9 9 34486 1 . THR 10 10 34486 1 . ARG 11 11 34486 1 . GLN 12 12 34486 1 . HIS 13 13 34486 1 . ARG 14 14 34486 1 . GLU 15 15 34486 1 . CYS 16 16 34486 1 . CYS 17 17 34486 1 . HIS 18 18 34486 1 . GLY 19 19 34486 1 . LEU 20 20 34486 1 . VAL 21 21 34486 1 . CYS 22 22 34486 1 . ARG 23 23 34486 1 . ARG 24 24 34486 1 . PRO 25 25 34486 1 . ASP 26 26 34486 1 . TYR 27 27 34486 1 . GLY 28 28 34486 1 . ILE 29 29 34486 1 . GLY 30 30 34486 1 . ARG 31 31 34486 1 . GLY 32 32 34486 1 . ILE 33 33 34486 1 . LEU 34 34 34486 1 . TRP 35 35 34486 1 . LYS 36 36 34486 1 . CYS 37 37 34486 1 . THR 38 38 34486 1 . ARG 39 39 34486 1 . ALA 40 40 34486 1 . ARG 41 41 34486 1 . LYS 42 42 34486 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 34486 _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 . . . . . . . . . . . . . 34486 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 34486 _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 . . . 34486 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34486 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.4 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 . . 1.4 . . mM . . . . 34486 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 34486 _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 pH 4.5 . pH 34486 1 pressure 1 . atm 34486 1 temperature 303 . K 34486 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34486 _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' . . 34486 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34486 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34486 _Software.ID 2 _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' . . 34486 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34486 2 'peak picking' . 34486 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34486 _Software.ID 3 _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' . . 34486 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34486 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 34486 _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 34486 _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 . . . 34486 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 34486 _Experiment_list.ID 1 _Experiment_list.Details NULL 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 . . . . . . . . . . . . . . . . . 34486 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34486 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34486 1 4 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34486 1 5 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34486 1 6 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34486 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 34486 _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 . . . . . 34486 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34486 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34486 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 34486 _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' . . . 34486 1 2 '2D 1H-1H NOESY' . . . 34486 1 3 '2D 1H-15N HSQC' . . . 34486 1 4 '2D 1H-13C HSQC aromatic' . . . 34486 1 5 '2D 1H-13C HSQC aliphatic' . . . 34486 1 6 '2D DQF-COSY' . . . 34486 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 3.948 0.000 . . . . . . A 1 GLY HA2 . 34486 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.948 0.000 . . . . . . A 1 GLY HA3 . 34486 1 3 . 1 . 1 1 1 GLY CA C 13 42.744 0.000 . . . . . . A 1 GLY CA . 34486 1 4 . 1 . 1 2 2 CYS H H 1 8.510 0.000 . . . . . . A 2 CYS H . 34486 1 5 . 1 . 1 2 2 CYS HA H 1 4.948 0.000 . . . . . . A 2 CYS HA . 34486 1 6 . 1 . 1 2 2 CYS HB2 H 1 3.272 0.000 . . . . . . A 2 CYS HB2 . 34486 1 7 . 1 . 1 2 2 CYS HB3 H 1 3.013 0.000 . . . . . . A 2 CYS HB3 . 34486 1 8 . 1 . 1 2 2 CYS CA C 13 54.247 0.000 . . . . . . A 2 CYS CA . 34486 1 9 . 1 . 1 2 2 CYS CB C 13 42.725 0.000 . . . . . . A 2 CYS CB . 34486 1 10 . 1 . 1 2 2 CYS N N 15 116.705 0.000 . . . . . . A 2 CYS N . 34486 1 11 . 1 . 1 3 3 LYS H H 1 8.809 0.000 . . . . . . A 3 LYS H . 34486 1 12 . 1 . 1 3 3 LYS HA H 1 4.496 0.000 . . . . . . A 3 LYS HA . 34486 1 13 . 1 . 1 3 3 LYS HB2 H 1 1.936 0.000 . . . . . . A 3 LYS HB2 . 34486 1 14 . 1 . 1 3 3 LYS HB3 H 1 1.777 0.000 . . . . . . A 3 LYS HB3 . 34486 1 15 . 1 . 1 3 3 LYS HG2 H 1 1.595 0.000 . . . . . . A 3 LYS HG2 . 34486 1 16 . 1 . 1 3 3 LYS HG3 H 1 1.445 0.000 . . . . . . A 3 LYS HG3 . 34486 1 17 . 1 . 1 3 3 LYS HD2 H 1 1.851 0.000 . . . . . . A 3 LYS HD2 . 34486 1 18 . 1 . 1 3 3 LYS HD3 H 1 1.600 0.000 . . . . . . A 3 LYS HD3 . 34486 1 19 . 1 . 1 3 3 LYS HE2 H 1 3.062 0.000 . . . . . . A 3 LYS HE2 . 34486 1 20 . 1 . 1 3 3 LYS HE3 H 1 3.062 0.000 . . . . . . A 3 LYS HE3 . 34486 1 21 . 1 . 1 3 3 LYS CA C 13 55.834 0.000 . . . . . . A 3 LYS CA . 34486 1 22 . 1 . 1 3 3 LYS CB C 13 33.853 0.000 . . . . . . A 3 LYS CB . 34486 1 23 . 1 . 1 3 3 LYS CG C 13 25.407 0.000 . . . . . . A 3 LYS CG . 34486 1 24 . 1 . 1 3 3 LYS CD C 13 28.661 0.000 . . . . . . A 3 LYS CD . 34486 1 25 . 1 . 1 3 3 LYS CE C 13 41.612 0.000 . . . . . . A 3 LYS CE . 34486 1 26 . 1 . 1 3 3 LYS N N 15 120.508 0.000 . . . . . . A 3 LYS N . 34486 1 27 . 1 . 1 4 4 LYS H H 1 8.064 0.000 . . . . . . A 4 LYS H . 34486 1 28 . 1 . 1 4 4 LYS HA H 1 4.055 0.000 . . . . . . A 4 LYS HA . 34486 1 29 . 1 . 1 4 4 LYS HB2 H 1 1.979 0.000 . . . . . . A 4 LYS HB2 . 34486 1 30 . 1 . 1 4 4 LYS HB3 H 1 1.785 0.000 . . . . . . A 4 LYS HB3 . 34486 1 31 . 1 . 1 4 4 LYS HG2 H 1 1.594 0.000 . . . . . . A 4 LYS HG2 . 34486 1 32 . 1 . 1 4 4 LYS HG3 H 1 1.465 0.000 . . . . . . A 4 LYS HG3 . 34486 1 33 . 1 . 1 4 4 LYS HD2 H 1 1.742 0.000 . . . . . . A 4 LYS HD2 . 34486 1 34 . 1 . 1 4 4 LYS HD3 H 1 1.742 0.000 . . . . . . A 4 LYS HD3 . 34486 1 35 . 1 . 1 4 4 LYS HE2 H 1 3.067 0.000 . . . . . . A 4 LYS HE2 . 34486 1 36 . 1 . 1 4 4 LYS HE3 H 1 3.067 0.000 . . . . . . A 4 LYS HE3 . 34486 1 37 . 1 . 1 4 4 LYS HZ1 H 1 7.531 0.000 . . . . . . A 4 LYS HZ1 . 34486 1 38 . 1 . 1 4 4 LYS HZ2 H 1 7.531 0.000 . . . . . . A 4 LYS HZ2 . 34486 1 39 . 1 . 1 4 4 LYS HZ3 H 1 7.531 0.000 . . . . . . A 4 LYS HZ3 . 34486 1 40 . 1 . 1 4 4 LYS CA C 13 54.931 0.000 . . . . . . A 4 LYS CA . 34486 1 41 . 1 . 1 4 4 LYS CB C 13 33.947 0.000 . . . . . . A 4 LYS CB . 34486 1 42 . 1 . 1 4 4 LYS CG C 13 25.143 0.000 . . . . . . A 4 LYS CG . 34486 1 43 . 1 . 1 4 4 LYS CD C 13 28.859 0.000 . . . . . . A 4 LYS CD . 34486 1 44 . 1 . 1 4 4 LYS CE C 13 41.636 0.000 . . . . . . A 4 LYS CE . 34486 1 45 . 1 . 1 4 4 LYS N N 15 121.457 0.000 . . . . . . A 4 LYS N . 34486 1 46 . 1 . 1 4 4 LYS NZ N 15 32.390 0.000 . . . . . . A 4 LYS NZ . 34486 1 47 . 1 . 1 5 5 LEU H H 1 8.116 0.000 . . . . . . A 5 LEU H . 34486 1 48 . 1 . 1 5 5 LEU HA H 1 3.592 0.000 . . . . . . A 5 LEU HA . 34486 1 49 . 1 . 1 5 5 LEU HB2 H 1 1.658 0.000 . . . . . . A 5 LEU HB2 . 34486 1 50 . 1 . 1 5 5 LEU HB3 H 1 1.475 0.000 . . . . . . A 5 LEU HB3 . 34486 1 51 . 1 . 1 5 5 LEU HG H 1 1.569 0.000 . . . . . . A 5 LEU HG . 34486 1 52 . 1 . 1 5 5 LEU HD11 H 1 0.927 0.000 . . . . . . A 5 LEU HD11 . 34486 1 53 . 1 . 1 5 5 LEU HD12 H 1 0.927 0.000 . . . . . . A 5 LEU HD12 . 34486 1 54 . 1 . 1 5 5 LEU HD13 H 1 0.927 0.000 . . . . . . A 5 LEU HD13 . 34486 1 55 . 1 . 1 5 5 LEU HD21 H 1 1.008 0.000 . . . . . . A 5 LEU HD21 . 34486 1 56 . 1 . 1 5 5 LEU HD22 H 1 1.008 0.000 . . . . . . A 5 LEU HD22 . 34486 1 57 . 1 . 1 5 5 LEU HD23 H 1 1.008 0.000 . . . . . . A 5 LEU HD23 . 34486 1 58 . 1 . 1 5 5 LEU CA C 13 56.963 0.000 . . . . . . A 5 LEU CA . 34486 1 59 . 1 . 1 5 5 LEU CB C 13 42.100 0.000 . . . . . . A 5 LEU CB . 34486 1 60 . 1 . 1 5 5 LEU CG C 13 26.203 0.000 . . . . . . A 5 LEU CG . 34486 1 61 . 1 . 1 5 5 LEU CD1 C 13 25.610 0.000 . . . . . . A 5 LEU CD1 . 34486 1 62 . 1 . 1 5 5 LEU CD2 C 13 24.003 0.000 . . . . . . A 5 LEU CD2 . 34486 1 63 . 1 . 1 5 5 LEU N N 15 120.766 0.000 . . . . . . A 5 LEU N . 34486 1 64 . 1 . 1 6 6 ASN H H 1 9.167 0.000 . . . . . . A 6 ASN H . 34486 1 65 . 1 . 1 6 6 ASN HA H 1 4.244 0.000 . . . . . . A 6 ASN HA . 34486 1 66 . 1 . 1 6 6 ASN HB2 H 1 3.270 0.000 . . . . . . A 6 ASN HB2 . 34486 1 67 . 1 . 1 6 6 ASN HB3 H 1 3.056 0.000 . . . . . . A 6 ASN HB3 . 34486 1 68 . 1 . 1 6 6 ASN HD21 H 1 7.673 0.000 . . . . . . A 6 ASN HD21 . 34486 1 69 . 1 . 1 6 6 ASN HD22 H 1 7.001 0.000 . . . . . . A 6 ASN HD22 . 34486 1 70 . 1 . 1 6 6 ASN CA C 13 55.470 0.000 . . . . . . A 6 ASN CA . 34486 1 71 . 1 . 1 6 6 ASN CB C 13 36.637 0.000 . . . . . . A 6 ASN CB . 34486 1 72 . 1 . 1 6 6 ASN N N 15 118.565 0.000 . . . . . . A 6 ASN N . 34486 1 73 . 1 . 1 6 6 ASN ND2 N 15 113.583 0.000 . . . . . . A 6 ASN ND2 . 34486 1 74 . 1 . 1 7 7 SER H H 1 8.109 0.000 . . . . . . A 7 SER H . 34486 1 75 . 1 . 1 7 7 SER HA H 1 4.392 0.000 . . . . . . A 7 SER HA . 34486 1 76 . 1 . 1 7 7 SER HB2 H 1 3.896 0.000 . . . . . . A 7 SER HB2 . 34486 1 77 . 1 . 1 7 7 SER HB3 H 1 3.896 0.000 . . . . . . A 7 SER HB3 . 34486 1 78 . 1 . 1 7 7 SER CB C 13 63.953 0.000 . . . . . . A 7 SER CB . 34486 1 79 . 1 . 1 7 7 SER N N 15 115.737 0.000 . . . . . . A 7 SER N . 34486 1 80 . 1 . 1 8 8 TYR H H 1 8.327 0.000 . . . . . . A 8 TYR H . 34486 1 81 . 1 . 1 8 8 TYR HA H 1 5.363 0.000 . . . . . . A 8 TYR HA . 34486 1 82 . 1 . 1 8 8 TYR HB2 H 1 3.298 0.000 . . . . . . A 8 TYR HB2 . 34486 1 83 . 1 . 1 8 8 TYR HB3 H 1 2.893 0.000 . . . . . . A 8 TYR HB3 . 34486 1 84 . 1 . 1 8 8 TYR HD1 H 1 7.365 0.000 . . . . . . A 8 TYR HD1 . 34486 1 85 . 1 . 1 8 8 TYR HD2 H 1 7.365 0.000 . . . . . . A 8 TYR HD2 . 34486 1 86 . 1 . 1 8 8 TYR HE1 H 1 6.894 0.000 . . . . . . A 8 TYR HE1 . 34486 1 87 . 1 . 1 8 8 TYR HE2 H 1 6.894 0.000 . . . . . . A 8 TYR HE2 . 34486 1 88 . 1 . 1 8 8 TYR CA C 13 58.231 0.000 . . . . . . A 8 TYR CA . 34486 1 89 . 1 . 1 8 8 TYR CB C 13 38.094 0.000 . . . . . . A 8 TYR CB . 34486 1 90 . 1 . 1 8 8 TYR CD1 C 13 132.900 0.000 . . . . . . A 8 TYR CD1 . 34486 1 91 . 1 . 1 8 8 TYR CD2 C 13 132.900 0.000 . . . . . . A 8 TYR CD2 . 34486 1 92 . 1 . 1 8 8 TYR CE1 C 13 118.154 0.000 . . . . . . A 8 TYR CE1 . 34486 1 93 . 1 . 1 8 8 TYR CE2 C 13 118.154 0.000 . . . . . . A 8 TYR CE2 . 34486 1 94 . 1 . 1 8 8 TYR N N 15 122.266 0.000 . . . . . . A 8 TYR N . 34486 1 95 . 1 . 1 9 9 CYS H H 1 8.519 0.000 . . . . . . A 9 CYS H . 34486 1 96 . 1 . 1 9 9 CYS HA H 1 5.064 0.000 . . . . . . A 9 CYS HA . 34486 1 97 . 1 . 1 9 9 CYS HB2 H 1 3.382 0.000 . . . . . . A 9 CYS HB2 . 34486 1 98 . 1 . 1 9 9 CYS HB3 H 1 3.249 0.000 . . . . . . A 9 CYS HB3 . 34486 1 99 . 1 . 1 9 9 CYS CA C 13 53.735 0.000 . . . . . . A 9 CYS CA . 34486 1 100 . 1 . 1 9 9 CYS CB C 13 47.708 0.000 . . . . . . A 9 CYS CB . 34486 1 101 . 1 . 1 9 9 CYS N N 15 117.638 0.000 . . . . . . A 9 CYS N . 34486 1 102 . 1 . 1 10 10 THR H H 1 8.852 0.000 . . . . . . A 10 THR H . 34486 1 103 . 1 . 1 10 10 THR HA H 1 4.361 0.000 . . . . . . A 10 THR HA . 34486 1 104 . 1 . 1 10 10 THR HB H 1 3.928 0.000 . . . . . . A 10 THR HB . 34486 1 105 . 1 . 1 10 10 THR HG21 H 1 1.046 0.000 . . . . . . A 10 THR HG21 . 34486 1 106 . 1 . 1 10 10 THR HG22 H 1 1.046 0.000 . . . . . . A 10 THR HG22 . 34486 1 107 . 1 . 1 10 10 THR HG23 H 1 1.046 0.000 . . . . . . A 10 THR HG23 . 34486 1 108 . 1 . 1 10 10 THR CA C 13 60.387 0.000 . . . . . . A 10 THR CA . 34486 1 109 . 1 . 1 10 10 THR CB C 13 69.897 0.000 . . . . . . A 10 THR CB . 34486 1 110 . 1 . 1 10 10 THR CG2 C 13 21.132 0.000 . . . . . . A 10 THR CG2 . 34486 1 111 . 1 . 1 10 10 THR N N 15 113.904 0.000 . . . . . . A 10 THR N . 34486 1 112 . 1 . 1 11 11 ARG H H 1 8.193 0.000 . . . . . . A 11 ARG H . 34486 1 113 . 1 . 1 11 11 ARG HA H 1 3.738 0.000 . . . . . . A 11 ARG HA . 34486 1 114 . 1 . 1 11 11 ARG HB2 H 1 1.173 0.000 . . . . . . A 11 ARG HB2 . 34486 1 115 . 1 . 1 11 11 ARG HB3 H 1 1.121 0.000 . . . . . . A 11 ARG HB3 . 34486 1 116 . 1 . 1 11 11 ARG HG2 H 1 1.165 0.000 . . . . . . A 11 ARG HG2 . 34486 1 117 . 1 . 1 11 11 ARG HG3 H 1 1.124 0.000 . . . . . . A 11 ARG HG3 . 34486 1 118 . 1 . 1 11 11 ARG HD2 H 1 2.769 0.000 . . . . . . A 11 ARG HD2 . 34486 1 119 . 1 . 1 11 11 ARG HD3 H 1 2.667 0.000 . . . . . . A 11 ARG HD3 . 34486 1 120 . 1 . 1 11 11 ARG HE H 1 6.892 0.000 . . . . . . A 11 ARG HE . 34486 1 121 . 1 . 1 11 11 ARG CA C 13 57.322 0.000 . . . . . . A 11 ARG CA . 34486 1 122 . 1 . 1 11 11 ARG CB C 13 29.140 0.000 . . . . . . A 11 ARG CB . 34486 1 123 . 1 . 1 11 11 ARG CG C 13 25.962 0.000 . . . . . . A 11 ARG CG . 34486 1 124 . 1 . 1 11 11 ARG CD C 13 42.868 0.000 . . . . . . A 11 ARG CD . 34486 1 125 . 1 . 1 11 11 ARG N N 15 123.864 0.000 . . . . . . A 11 ARG N . 34486 1 126 . 1 . 1 11 11 ARG NE N 15 84.555 0.000 . . . . . . A 11 ARG NE . 34486 1 127 . 1 . 1 12 12 GLN H H 1 8.297 0.000 . . . . . . A 12 GLN H . 34486 1 128 . 1 . 1 12 12 GLN HA H 1 4.048 0.000 . . . . . . A 12 GLN HA . 34486 1 129 . 1 . 1 12 12 GLN HB2 H 1 1.985 0.000 . . . . . . A 12 GLN HB2 . 34486 1 130 . 1 . 1 12 12 GLN HB3 H 1 1.904 0.000 . . . . . . A 12 GLN HB3 . 34486 1 131 . 1 . 1 12 12 GLN HG2 H 1 2.267 0.000 . . . . . . A 12 GLN HG2 . 34486 1 132 . 1 . 1 12 12 GLN HG3 H 1 2.267 0.000 . . . . . . A 12 GLN HG3 . 34486 1 133 . 1 . 1 12 12 GLN HE21 H 1 7.474 0.000 . . . . . . A 12 GLN HE21 . 34486 1 134 . 1 . 1 12 12 GLN HE22 H 1 6.813 0.000 . . . . . . A 12 GLN HE22 . 34486 1 135 . 1 . 1 12 12 GLN CA C 13 57.289 0.000 . . . . . . A 12 GLN CA . 34486 1 136 . 1 . 1 12 12 GLN CB C 13 27.925 0.000 . . . . . . A 12 GLN CB . 34486 1 137 . 1 . 1 12 12 GLN CG C 13 33.890 0.000 . . . . . . A 12 GLN CG . 34486 1 138 . 1 . 1 12 12 GLN N N 15 116.608 0.000 . . . . . . A 12 GLN N . 34486 1 139 . 1 . 1 12 12 GLN NE2 N 15 111.593 0.000 . . . . . . A 12 GLN NE2 . 34486 1 140 . 1 . 1 13 13 HIS H H 1 7.771 0.000 . . . . . . A 13 HIS H . 34486 1 141 . 1 . 1 13 13 HIS HA H 1 4.870 0.000 . . . . . . A 13 HIS HA . 34486 1 142 . 1 . 1 13 13 HIS HB2 H 1 3.319 0.000 . . . . . . A 13 HIS HB2 . 34486 1 143 . 1 . 1 13 13 HIS HB3 H 1 3.096 0.000 . . . . . . A 13 HIS HB3 . 34486 1 144 . 1 . 1 13 13 HIS HD2 H 1 7.229 0.000 . . . . . . A 13 HIS HD2 . 34486 1 145 . 1 . 1 13 13 HIS HE1 H 1 8.550 0.000 . . . . . . A 13 HIS HE1 . 34486 1 146 . 1 . 1 13 13 HIS CA C 13 54.264 0.000 . . . . . . A 13 HIS CA . 34486 1 147 . 1 . 1 13 13 HIS CB C 13 29.306 0.000 . . . . . . A 13 HIS CB . 34486 1 148 . 1 . 1 13 13 HIS CD2 C 13 119.221 0.000 . . . . . . A 13 HIS CD2 . 34486 1 149 . 1 . 1 13 13 HIS CE1 C 13 136.167 0.000 . . . . . . A 13 HIS CE1 . 34486 1 150 . 1 . 1 13 13 HIS N N 15 115.629 0.000 . . . . . . A 13 HIS N . 34486 1 151 . 1 . 1 14 14 ARG H H 1 8.710 0.000 . . . . . . A 14 ARG H . 34486 1 152 . 1 . 1 14 14 ARG HA H 1 4.392 0.000 . . . . . . A 14 ARG HA . 34486 1 153 . 1 . 1 14 14 ARG HB2 H 1 2.010 0.000 . . . . . . A 14 ARG HB2 . 34486 1 154 . 1 . 1 14 14 ARG HB3 H 1 1.867 0.000 . . . . . . A 14 ARG HB3 . 34486 1 155 . 1 . 1 14 14 ARG HG2 H 1 1.633 0.000 . . . . . . A 14 ARG HG2 . 34486 1 156 . 1 . 1 14 14 ARG HG3 H 1 1.633 0.000 . . . . . . A 14 ARG HG3 . 34486 1 157 . 1 . 1 14 14 ARG HD2 H 1 3.267 0.000 . . . . . . A 14 ARG HD2 . 34486 1 158 . 1 . 1 14 14 ARG HD3 H 1 3.267 0.000 . . . . . . A 14 ARG HD3 . 34486 1 159 . 1 . 1 14 14 ARG HE H 1 7.201 0.000 . . . . . . A 14 ARG HE . 34486 1 160 . 1 . 1 14 14 ARG CA C 13 57.529 0.000 . . . . . . A 14 ARG CA . 34486 1 161 . 1 . 1 14 14 ARG CB C 13 28.272 0.000 . . . . . . A 14 ARG CB . 34486 1 162 . 1 . 1 14 14 ARG CG C 13 27.028 0.000 . . . . . . A 14 ARG CG . 34486 1 163 . 1 . 1 14 14 ARG CD C 13 43.214 0.000 . . . . . . A 14 ARG CD . 34486 1 164 . 1 . 1 14 14 ARG N N 15 121.219 0.000 . . . . . . A 14 ARG N . 34486 1 165 . 1 . 1 14 14 ARG NE N 15 84.946 0.000 . . . . . . A 14 ARG NE . 34486 1 166 . 1 . 1 15 15 GLU H H 1 8.668 0.000 . . . . . . A 15 GLU H . 34486 1 167 . 1 . 1 15 15 GLU HA H 1 4.447 0.000 . . . . . . A 15 GLU HA . 34486 1 168 . 1 . 1 15 15 GLU HB2 H 1 2.115 0.000 . . . . . . A 15 GLU HB2 . 34486 1 169 . 1 . 1 15 15 GLU HB3 H 1 2.115 0.000 . . . . . . A 15 GLU HB3 . 34486 1 170 . 1 . 1 15 15 GLU HG2 H 1 2.292 0.000 . . . . . . A 15 GLU HG2 . 34486 1 171 . 1 . 1 15 15 GLU HG3 H 1 2.371 0.000 . . . . . . A 15 GLU HG3 . 34486 1 172 . 1 . 1 15 15 GLU CA C 13 56.885 0.000 . . . . . . A 15 GLU CA . 34486 1 173 . 1 . 1 15 15 GLU CB C 13 31.566 0.000 . . . . . . A 15 GLU CB . 34486 1 174 . 1 . 1 15 15 GLU CG C 13 35.834 0.000 . . . . . . A 15 GLU CG . 34486 1 175 . 1 . 1 15 15 GLU N N 15 118.917 0.000 . . . . . . A 15 GLU N . 34486 1 176 . 1 . 1 16 16 CYS H H 1 8.573 0.000 . . . . . . A 16 CYS H . 34486 1 177 . 1 . 1 16 16 CYS HA H 1 5.052 0.000 . . . . . . A 16 CYS HA . 34486 1 178 . 1 . 1 16 16 CYS HB2 H 1 2.764 0.000 . . . . . . A 16 CYS HB2 . 34486 1 179 . 1 . 1 16 16 CYS HB3 H 1 3.077 0.000 . . . . . . A 16 CYS HB3 . 34486 1 180 . 1 . 1 16 16 CYS CA C 13 55.113 0.000 . . . . . . A 16 CYS CA . 34486 1 181 . 1 . 1 16 16 CYS CB C 13 39.619 0.000 . . . . . . A 16 CYS CB . 34486 1 182 . 1 . 1 16 16 CYS N N 15 123.234 0.000 . . . . . . A 16 CYS N . 34486 1 183 . 1 . 1 17 17 CYS H H 1 9.353 0.000 . . . . . . A 17 CYS H . 34486 1 184 . 1 . 1 17 17 CYS HA H 1 4.551 0.000 . . . . . . A 17 CYS HA . 34486 1 185 . 1 . 1 17 17 CYS HB2 H 1 3.450 0.000 . . . . . . A 17 CYS HB2 . 34486 1 186 . 1 . 1 17 17 CYS HB3 H 1 2.578 0.000 . . . . . . A 17 CYS HB3 . 34486 1 187 . 1 . 1 17 17 CYS CA C 13 54.280 0.000 . . . . . . A 17 CYS CA . 34486 1 188 . 1 . 1 17 17 CYS CB C 13 40.587 0.000 . . . . . . A 17 CYS CB . 34486 1 189 . 1 . 1 17 17 CYS N N 15 121.131 0.000 . . . . . . A 17 CYS N . 34486 1 190 . 1 . 1 18 18 HIS H H 1 8.613 0.000 . . . . . . A 18 HIS H . 34486 1 191 . 1 . 1 18 18 HIS HA H 1 4.394 0.000 . . . . . . A 18 HIS HA . 34486 1 192 . 1 . 1 18 18 HIS HB2 H 1 3.345 0.000 . . . . . . A 18 HIS HB2 . 34486 1 193 . 1 . 1 18 18 HIS HB3 H 1 3.194 0.000 . . . . . . A 18 HIS HB3 . 34486 1 194 . 1 . 1 18 18 HIS HD2 H 1 7.391 0.000 . . . . . . A 18 HIS HD2 . 34486 1 195 . 1 . 1 18 18 HIS HE1 H 1 8.654 0.000 . . . . . . A 18 HIS HE1 . 34486 1 196 . 1 . 1 18 18 HIS CB C 13 27.955 0.000 . . . . . . A 18 HIS CB . 34486 1 197 . 1 . 1 18 18 HIS CD2 C 13 120.013 0.000 . . . . . . A 18 HIS CD2 . 34486 1 198 . 1 . 1 18 18 HIS CE1 C 13 136.457 0.000 . . . . . . A 18 HIS CE1 . 34486 1 199 . 1 . 1 18 18 HIS N N 15 117.258 0.000 . . . . . . A 18 HIS N . 34486 1 200 . 1 . 1 19 19 GLY H H 1 8.717 0.000 . . . . . . A 19 GLY H . 34486 1 201 . 1 . 1 19 19 GLY HA2 H 1 4.269 0.000 . . . . . . A 19 GLY HA2 . 34486 1 202 . 1 . 1 19 19 GLY HA3 H 1 3.526 0.000 . . . . . . A 19 GLY HA3 . 34486 1 203 . 1 . 1 19 19 GLY CA C 13 44.322 0.000 . . . . . . A 19 GLY CA . 34486 1 204 . 1 . 1 19 19 GLY N N 15 113.995 0.000 . . . . . . A 19 GLY N . 34486 1 205 . 1 . 1 20 20 LEU H H 1 8.012 0.000 . . . . . . A 20 LEU H . 34486 1 206 . 1 . 1 20 20 LEU HA H 1 5.131 0.000 . . . . . . A 20 LEU HA . 34486 1 207 . 1 . 1 20 20 LEU HB2 H 1 2.197 0.000 . . . . . . A 20 LEU HB2 . 34486 1 208 . 1 . 1 20 20 LEU HB3 H 1 1.150 0.000 . . . . . . A 20 LEU HB3 . 34486 1 209 . 1 . 1 20 20 LEU HG H 1 1.401 0.000 . . . . . . A 20 LEU HG . 34486 1 210 . 1 . 1 20 20 LEU HD11 H 1 0.825 0.000 . . . . . . A 20 LEU HD11 . 34486 1 211 . 1 . 1 20 20 LEU HD12 H 1 0.825 0.000 . . . . . . A 20 LEU HD12 . 34486 1 212 . 1 . 1 20 20 LEU HD13 H 1 0.825 0.000 . . . . . . A 20 LEU HD13 . 34486 1 213 . 1 . 1 20 20 LEU HD21 H 1 0.701 0.000 . . . . . . A 20 LEU HD21 . 34486 1 214 . 1 . 1 20 20 LEU HD22 H 1 0.701 0.000 . . . . . . A 20 LEU HD22 . 34486 1 215 . 1 . 1 20 20 LEU HD23 H 1 0.701 0.000 . . . . . . A 20 LEU HD23 . 34486 1 216 . 1 . 1 20 20 LEU CA C 13 52.468 0.000 . . . . . . A 20 LEU CA . 34486 1 217 . 1 . 1 20 20 LEU CB C 13 44.037 0.000 . . . . . . A 20 LEU CB . 34486 1 218 . 1 . 1 20 20 LEU CG C 13 26.413 0.000 . . . . . . A 20 LEU CG . 34486 1 219 . 1 . 1 20 20 LEU CD1 C 13 26.379 0.000 . . . . . . A 20 LEU CD1 . 34486 1 220 . 1 . 1 20 20 LEU CD2 C 13 23.108 0.000 . . . . . . A 20 LEU CD2 . 34486 1 221 . 1 . 1 20 20 LEU N N 15 120.065 0.000 . . . . . . A 20 LEU N . 34486 1 222 . 1 . 1 21 21 VAL H H 1 9.352 0.000 . . . . . . A 21 VAL H . 34486 1 223 . 1 . 1 21 21 VAL HA H 1 4.548 0.000 . . . . . . A 21 VAL HA . 34486 1 224 . 1 . 1 21 21 VAL HB H 1 1.976 0.000 . . . . . . A 21 VAL HB . 34486 1 225 . 1 . 1 21 21 VAL HG11 H 1 0.891 0.000 . . . . . . A 21 VAL HG11 . 34486 1 226 . 1 . 1 21 21 VAL HG12 H 1 0.891 0.000 . . . . . . A 21 VAL HG12 . 34486 1 227 . 1 . 1 21 21 VAL HG13 H 1 0.891 0.000 . . . . . . A 21 VAL HG13 . 34486 1 228 . 1 . 1 21 21 VAL HG21 H 1 0.831 0.000 . . . . . . A 21 VAL HG21 . 34486 1 229 . 1 . 1 21 21 VAL HG22 H 1 0.831 0.000 . . . . . . A 21 VAL HG22 . 34486 1 230 . 1 . 1 21 21 VAL HG23 H 1 0.831 0.000 . . . . . . A 21 VAL HG23 . 34486 1 231 . 1 . 1 21 21 VAL CA C 13 59.200 0.000 . . . . . . A 21 VAL CA . 34486 1 232 . 1 . 1 21 21 VAL CB C 13 35.390 0.000 . . . . . . A 21 VAL CB . 34486 1 233 . 1 . 1 21 21 VAL CG1 C 13 21.138 0.000 . . . . . . A 21 VAL CG1 . 34486 1 234 . 1 . 1 21 21 VAL CG2 C 13 19.377 0.000 . . . . . . A 21 VAL CG2 . 34486 1 235 . 1 . 1 21 21 VAL N N 15 116.318 0.000 . . . . . . A 21 VAL N . 34486 1 236 . 1 . 1 22 22 CYS H H 1 8.901 0.000 . . . . . . A 22 CYS H . 34486 1 237 . 1 . 1 22 22 CYS HA H 1 4.998 0.000 . . . . . . A 22 CYS HA . 34486 1 238 . 1 . 1 22 22 CYS HB2 H 1 3.219 0.000 . . . . . . A 22 CYS HB2 . 34486 1 239 . 1 . 1 22 22 CYS HB3 H 1 3.147 0.000 . . . . . . A 22 CYS HB3 . 34486 1 240 . 1 . 1 22 22 CYS CA C 13 55.530 0.000 . . . . . . A 22 CYS CA . 34486 1 241 . 1 . 1 22 22 CYS CB C 13 40.856 0.000 . . . . . . A 22 CYS CB . 34486 1 242 . 1 . 1 22 22 CYS N N 15 125.849 0.000 . . . . . . A 22 CYS N . 34486 1 243 . 1 . 1 23 23 ARG H H 1 8.854 0.000 . . . . . . A 23 ARG H . 34486 1 244 . 1 . 1 23 23 ARG HA H 1 4.712 0.000 . . . . . . A 23 ARG HA . 34486 1 245 . 1 . 1 23 23 ARG HB2 H 1 1.747 0.000 . . . . . . A 23 ARG HB2 . 34486 1 246 . 1 . 1 23 23 ARG HB3 H 1 1.590 0.000 . . . . . . A 23 ARG HB3 . 34486 1 247 . 1 . 1 23 23 ARG HG2 H 1 1.551 0.000 . . . . . . A 23 ARG HG2 . 34486 1 248 . 1 . 1 23 23 ARG HG3 H 1 1.465 0.000 . . . . . . A 23 ARG HG3 . 34486 1 249 . 1 . 1 23 23 ARG HD2 H 1 3.089 0.000 . . . . . . A 23 ARG HD2 . 34486 1 250 . 1 . 1 23 23 ARG HD3 H 1 3.144 0.000 . . . . . . A 23 ARG HD3 . 34486 1 251 . 1 . 1 23 23 ARG HE H 1 7.169 0.000 . . . . . . A 23 ARG HE . 34486 1 252 . 1 . 1 23 23 ARG CA C 13 54.616 0.000 . . . . . . A 23 ARG CA . 34486 1 253 . 1 . 1 23 23 ARG CB C 13 34.471 0.000 . . . . . . A 23 ARG CB . 34486 1 254 . 1 . 1 23 23 ARG CG C 13 26.790 0.000 . . . . . . A 23 ARG CG . 34486 1 255 . 1 . 1 23 23 ARG CD C 13 43.117 0.000 . . . . . . A 23 ARG CD . 34486 1 256 . 1 . 1 23 23 ARG NE N 15 84.808 0.000 . . . . . . A 23 ARG NE . 34486 1 257 . 1 . 1 24 24 ARG H H 1 7.699 0.000 . . . . . . A 24 ARG H . 34486 1 258 . 1 . 1 24 24 ARG HA H 1 3.944 0.000 . . . . . . A 24 ARG HA . 34486 1 259 . 1 . 1 24 24 ARG HB2 H 1 1.070 0.000 . . . . . . A 24 ARG HB2 . 34486 1 260 . 1 . 1 24 24 ARG HB3 H 1 0.718 0.000 . . . . . . A 24 ARG HB3 . 34486 1 261 . 1 . 1 24 24 ARG HG2 H 1 0.892 0.000 . . . . . . A 24 ARG HG2 . 34486 1 262 . 1 . 1 24 24 ARG HG3 H 1 0.892 0.000 . . . . . . A 24 ARG HG3 . 34486 1 263 . 1 . 1 24 24 ARG HD2 H 1 2.921 0.000 . . . . . . A 24 ARG HD2 . 34486 1 264 . 1 . 1 24 24 ARG HD3 H 1 2.863 0.000 . . . . . . A 24 ARG HD3 . 34486 1 265 . 1 . 1 24 24 ARG HE H 1 7.005 0.000 . . . . . . A 24 ARG HE . 34486 1 266 . 1 . 1 24 24 ARG CB C 13 25.555 0.000 . . . . . . A 24 ARG CB . 34486 1 267 . 1 . 1 24 24 ARG CG C 13 23.046 0.000 . . . . . . A 24 ARG CG . 34486 1 268 . 1 . 1 24 24 ARG CD C 13 43.236 0.000 . . . . . . A 24 ARG CD . 34486 1 269 . 1 . 1 24 24 ARG N N 15 124.755 0.000 . . . . . . A 24 ARG N . 34486 1 270 . 1 . 1 24 24 ARG NE N 15 85.188 0.000 . . . . . . A 24 ARG NE . 34486 1 271 . 1 . 1 25 25 PRO HA H 1 4.322 0.000 . . . . . . A 25 PRO HA . 34486 1 272 . 1 . 1 25 25 PRO HB2 H 1 2.131 0.000 . . . . . . A 25 PRO HB2 . 34486 1 273 . 1 . 1 25 25 PRO HB3 H 1 1.701 0.000 . . . . . . A 25 PRO HB3 . 34486 1 274 . 1 . 1 25 25 PRO HG2 H 1 1.960 0.000 . . . . . . A 25 PRO HG2 . 34486 1 275 . 1 . 1 25 25 PRO HG3 H 1 1.901 0.000 . . . . . . A 25 PRO HG3 . 34486 1 276 . 1 . 1 25 25 PRO HD2 H 1 3.873 0.000 . . . . . . A 25 PRO HD2 . 34486 1 277 . 1 . 1 25 25 PRO HD3 H 1 3.503 0.000 . . . . . . A 25 PRO HD3 . 34486 1 278 . 1 . 1 25 25 PRO CA C 13 62.365 0.000 . . . . . . A 25 PRO CA . 34486 1 279 . 1 . 1 25 25 PRO CB C 13 31.917 0.000 . . . . . . A 25 PRO CB . 34486 1 280 . 1 . 1 25 25 PRO CG C 13 27.281 0.000 . . . . . . A 25 PRO CG . 34486 1 281 . 1 . 1 25 25 PRO CD C 13 50.701 0.000 . . . . . . A 25 PRO CD . 34486 1 282 . 1 . 1 26 26 ASP H H 1 8.321 0.000 . . . . . . A 26 ASP H . 34486 1 283 . 1 . 1 26 26 ASP HA H 1 4.456 0.000 . . . . . . A 26 ASP HA . 34486 1 284 . 1 . 1 26 26 ASP HB2 H 1 2.611 0.000 . . . . . . A 26 ASP HB2 . 34486 1 285 . 1 . 1 26 26 ASP HB3 H 1 2.512 0.000 . . . . . . A 26 ASP HB3 . 34486 1 286 . 1 . 1 26 26 ASP CA C 13 54.183 0.000 . . . . . . A 26 ASP CA . 34486 1 287 . 1 . 1 26 26 ASP CB C 13 40.444 0.000 . . . . . . A 26 ASP CB . 34486 1 288 . 1 . 1 26 26 ASP N N 15 119.877 0.000 . . . . . . A 26 ASP N . 34486 1 289 . 1 . 1 27 27 TYR H H 1 7.748 0.000 . . . . . . A 27 TYR H . 34486 1 290 . 1 . 1 27 27 TYR HA H 1 4.579 0.000 . . . . . . A 27 TYR HA . 34486 1 291 . 1 . 1 27 27 TYR HB2 H 1 3.073 0.000 . . . . . . A 27 TYR HB2 . 34486 1 292 . 1 . 1 27 27 TYR HB3 H 1 2.981 0.000 . . . . . . A 27 TYR HB3 . 34486 1 293 . 1 . 1 27 27 TYR HD1 H 1 7.098 0.000 . . . . . . A 27 TYR HD1 . 34486 1 294 . 1 . 1 27 27 TYR HD2 H 1 7.098 0.000 . . . . . . A 27 TYR HD2 . 34486 1 295 . 1 . 1 27 27 TYR HE1 H 1 6.856 0.000 . . . . . . A 27 TYR HE1 . 34486 1 296 . 1 . 1 27 27 TYR HE2 H 1 6.856 0.000 . . . . . . A 27 TYR HE2 . 34486 1 297 . 1 . 1 27 27 TYR CA C 13 56.908 0.000 . . . . . . A 27 TYR CA . 34486 1 298 . 1 . 1 27 27 TYR CB C 13 38.776 0.000 . . . . . . A 27 TYR CB . 34486 1 299 . 1 . 1 27 27 TYR CD1 C 13 133.029 0.000 . . . . . . A 27 TYR CD1 . 34486 1 300 . 1 . 1 27 27 TYR CD2 C 13 133.029 0.000 . . . . . . A 27 TYR CD2 . 34486 1 301 . 1 . 1 27 27 TYR CE1 C 13 117.986 0.000 . . . . . . A 27 TYR CE1 . 34486 1 302 . 1 . 1 27 27 TYR CE2 C 13 117.986 0.000 . . . . . . A 27 TYR CE2 . 34486 1 303 . 1 . 1 27 27 TYR N N 15 117.663 0.000 . . . . . . A 27 TYR N . 34486 1 304 . 1 . 1 28 28 GLY H H 1 8.251 0.000 . . . . . . A 28 GLY H . 34486 1 305 . 1 . 1 28 28 GLY HA2 H 1 3.966 0.000 . . . . . . A 28 GLY HA2 . 34486 1 306 . 1 . 1 28 28 GLY HA3 H 1 3.878 0.000 . . . . . . A 28 GLY HA3 . 34486 1 307 . 1 . 1 28 28 GLY CA C 13 44.873 0.000 . . . . . . A 28 GLY CA . 34486 1 308 . 1 . 1 28 28 GLY N N 15 110.029 0.000 . . . . . . A 28 GLY N . 34486 1 309 . 1 . 1 29 29 ILE H H 1 8.138 0.000 . . . . . . A 29 ILE H . 34486 1 310 . 1 . 1 29 29 ILE HA H 1 4.230 0.000 . . . . . . A 29 ILE HA . 34486 1 311 . 1 . 1 29 29 ILE HB H 1 1.904 0.000 . . . . . . A 29 ILE HB . 34486 1 312 . 1 . 1 29 29 ILE HG12 H 1 1.478 0.000 . . . . . . A 29 ILE HG12 . 34486 1 313 . 1 . 1 29 29 ILE HG13 H 1 1.213 0.000 . . . . . . A 29 ILE HG13 . 34486 1 314 . 1 . 1 29 29 ILE HG21 H 1 0.933 0.000 . . . . . . A 29 ILE HG21 . 34486 1 315 . 1 . 1 29 29 ILE HG22 H 1 0.933 0.000 . . . . . . A 29 ILE HG22 . 34486 1 316 . 1 . 1 29 29 ILE HG23 H 1 0.933 0.000 . . . . . . A 29 ILE HG23 . 34486 1 317 . 1 . 1 29 29 ILE HD11 H 1 0.895 0.000 . . . . . . A 29 ILE HD11 . 34486 1 318 . 1 . 1 29 29 ILE HD12 H 1 0.895 0.000 . . . . . . A 29 ILE HD12 . 34486 1 319 . 1 . 1 29 29 ILE HD13 H 1 0.895 0.000 . . . . . . A 29 ILE HD13 . 34486 1 320 . 1 . 1 29 29 ILE CA C 13 60.966 0.000 . . . . . . A 29 ILE CA . 34486 1 321 . 1 . 1 29 29 ILE CB C 13 38.557 0.000 . . . . . . A 29 ILE CB . 34486 1 322 . 1 . 1 29 29 ILE CG1 C 13 26.987 0.000 . . . . . . A 29 ILE CG1 . 34486 1 323 . 1 . 1 29 29 ILE CG2 C 13 17.142 0.000 . . . . . . A 29 ILE CG2 . 34486 1 324 . 1 . 1 29 29 ILE CD1 C 13 12.689 0.000 . . . . . . A 29 ILE CD1 . 34486 1 325 . 1 . 1 29 29 ILE N N 15 120.245 0.000 . . . . . . A 29 ILE N . 34486 1 326 . 1 . 1 30 30 GLY H H 1 8.559 0.000 . . . . . . A 30 GLY H . 34486 1 327 . 1 . 1 30 30 GLY HA2 H 1 4.089 0.000 . . . . . . A 30 GLY HA2 . 34486 1 328 . 1 . 1 30 30 GLY HA3 H 1 3.923 0.000 . . . . . . A 30 GLY HA3 . 34486 1 329 . 1 . 1 30 30 GLY CA C 13 44.893 0.000 . . . . . . A 30 GLY CA . 34486 1 330 . 1 . 1 30 30 GLY N N 15 112.588 0.000 . . . . . . A 30 GLY N . 34486 1 331 . 1 . 1 31 31 ARG H H 1 8.192 0.000 . . . . . . A 31 ARG H . 34486 1 332 . 1 . 1 31 31 ARG HA H 1 4.337 0.000 . . . . . . A 31 ARG HA . 34486 1 333 . 1 . 1 31 31 ARG HB2 H 1 1.893 0.000 . . . . . . A 31 ARG HB2 . 34486 1 334 . 1 . 1 31 31 ARG HB3 H 1 1.773 0.000 . . . . . . A 31 ARG HB3 . 34486 1 335 . 1 . 1 31 31 ARG HG2 H 1 1.631 0.000 . . . . . . A 31 ARG HG2 . 34486 1 336 . 1 . 1 31 31 ARG HG3 H 1 1.631 0.000 . . . . . . A 31 ARG HG3 . 34486 1 337 . 1 . 1 31 31 ARG HD2 H 1 3.181 0.000 . . . . . . A 31 ARG HD2 . 34486 1 338 . 1 . 1 31 31 ARG HD3 H 1 3.181 0.000 . . . . . . A 31 ARG HD3 . 34486 1 339 . 1 . 1 31 31 ARG HE H 1 7.191 0.000 . . . . . . A 31 ARG HE . 34486 1 340 . 1 . 1 31 31 ARG CA C 13 57.109 0.000 . . . . . . A 31 ARG CA . 34486 1 341 . 1 . 1 31 31 ARG CB C 13 30.257 0.000 . . . . . . A 31 ARG CB . 34486 1 342 . 1 . 1 31 31 ARG CG C 13 26.584 0.000 . . . . . . A 31 ARG CG . 34486 1 343 . 1 . 1 31 31 ARG CD C 13 42.940 0.000 . . . . . . A 31 ARG CD . 34486 1 344 . 1 . 1 31 31 ARG N N 15 119.733 0.000 . . . . . . A 31 ARG N . 34486 1 345 . 1 . 1 31 31 ARG NE N 15 84.906 0.000 . . . . . . A 31 ARG NE . 34486 1 346 . 1 . 1 32 32 GLY H H 1 8.484 0.000 . . . . . . A 32 GLY H . 34486 1 347 . 1 . 1 32 32 GLY HA2 H 1 3.981 0.000 . . . . . . A 32 GLY HA2 . 34486 1 348 . 1 . 1 32 32 GLY HA3 H 1 3.913 0.000 . . . . . . A 32 GLY HA3 . 34486 1 349 . 1 . 1 32 32 GLY CA C 13 45.211 0.000 . . . . . . A 32 GLY CA . 34486 1 350 . 1 . 1 32 32 GLY N N 15 109.277 0.000 . . . . . . A 32 GLY N . 34486 1 351 . 1 . 1 33 33 ILE H H 1 7.829 0.000 . . . . . . A 33 ILE H . 34486 1 352 . 1 . 1 33 33 ILE HA H 1 4.235 0.000 . . . . . . A 33 ILE HA . 34486 1 353 . 1 . 1 33 33 ILE HB H 1 1.938 0.000 . . . . . . A 33 ILE HB . 34486 1 354 . 1 . 1 33 33 ILE HG12 H 1 1.365 0.000 . . . . . . A 33 ILE HG12 . 34486 1 355 . 1 . 1 33 33 ILE HG13 H 1 1.154 0.000 . . . . . . A 33 ILE HG13 . 34486 1 356 . 1 . 1 33 33 ILE HG21 H 1 0.885 0.000 . . . . . . A 33 ILE HG21 . 34486 1 357 . 1 . 1 33 33 ILE HG22 H 1 0.885 0.000 . . . . . . A 33 ILE HG22 . 34486 1 358 . 1 . 1 33 33 ILE HG23 H 1 0.885 0.000 . . . . . . A 33 ILE HG23 . 34486 1 359 . 1 . 1 33 33 ILE HD11 H 1 0.840 0.000 . . . . . . A 33 ILE HD11 . 34486 1 360 . 1 . 1 33 33 ILE HD12 H 1 0.840 0.000 . . . . . . A 33 ILE HD12 . 34486 1 361 . 1 . 1 33 33 ILE HD13 H 1 0.840 0.000 . . . . . . A 33 ILE HD13 . 34486 1 362 . 1 . 1 33 33 ILE CA C 13 60.946 0.000 . . . . . . A 33 ILE CA . 34486 1 363 . 1 . 1 33 33 ILE CB C 13 38.540 0.000 . . . . . . A 33 ILE CB . 34486 1 364 . 1 . 1 33 33 ILE CG1 C 13 26.779 0.000 . . . . . . A 33 ILE CG1 . 34486 1 365 . 1 . 1 33 33 ILE CG2 C 13 17.471 0.000 . . . . . . A 33 ILE CG2 . 34486 1 366 . 1 . 1 33 33 ILE CD1 C 13 12.582 0.000 . . . . . . A 33 ILE CD1 . 34486 1 367 . 1 . 1 33 33 ILE N N 15 117.838 0.000 . . . . . . A 33 ILE N . 34486 1 368 . 1 . 1 34 34 LEU H H 1 7.877 0.000 . . . . . . A 34 LEU H . 34486 1 369 . 1 . 1 34 34 LEU HA H 1 4.587 0.000 . . . . . . A 34 LEU HA . 34486 1 370 . 1 . 1 34 34 LEU HB2 H 1 1.700 0.000 . . . . . . A 34 LEU HB2 . 34486 1 371 . 1 . 1 34 34 LEU HB3 H 1 1.538 0.000 . . . . . . A 34 LEU HB3 . 34486 1 372 . 1 . 1 34 34 LEU HG H 1 1.618 0.000 . . . . . . A 34 LEU HG . 34486 1 373 . 1 . 1 34 34 LEU HD11 H 1 0.775 0.000 . . . . . . A 34 LEU HD11 . 34486 1 374 . 1 . 1 34 34 LEU HD12 H 1 0.775 0.000 . . . . . . A 34 LEU HD12 . 34486 1 375 . 1 . 1 34 34 LEU HD13 H 1 0.775 0.000 . . . . . . A 34 LEU HD13 . 34486 1 376 . 1 . 1 34 34 LEU HD21 H 1 0.621 0.000 . . . . . . A 34 LEU HD21 . 34486 1 377 . 1 . 1 34 34 LEU HD22 H 1 0.621 0.000 . . . . . . A 34 LEU HD22 . 34486 1 378 . 1 . 1 34 34 LEU HD23 H 1 0.621 0.000 . . . . . . A 34 LEU HD23 . 34486 1 379 . 1 . 1 34 34 LEU CA C 13 54.408 0.000 . . . . . . A 34 LEU CA . 34486 1 380 . 1 . 1 34 34 LEU CB C 13 42.718 0.000 . . . . . . A 34 LEU CB . 34486 1 381 . 1 . 1 34 34 LEU CG C 13 26.594 0.000 . . . . . . A 34 LEU CG . 34486 1 382 . 1 . 1 34 34 LEU CD1 C 13 22.412 0.000 . . . . . . A 34 LEU CD1 . 34486 1 383 . 1 . 1 34 34 LEU CD2 C 13 24.656 0.000 . . . . . . A 34 LEU CD2 . 34486 1 384 . 1 . 1 34 34 LEU N N 15 124.868 0.000 . . . . . . A 34 LEU N . 34486 1 385 . 1 . 1 35 35 TRP H H 1 8.572 0.000 . . . . . . A 35 TRP H . 34486 1 386 . 1 . 1 35 35 TRP HA H 1 4.714 0.000 . . . . . . A 35 TRP HA . 34486 1 387 . 1 . 1 35 35 TRP HB2 H 1 3.211 0.000 . . . . . . A 35 TRP HB2 . 34486 1 388 . 1 . 1 35 35 TRP HB3 H 1 3.211 0.000 . . . . . . A 35 TRP HB3 . 34486 1 389 . 1 . 1 35 35 TRP HD1 H 1 7.403 0.000 . . . . . . A 35 TRP HD1 . 34486 1 390 . 1 . 1 35 35 TRP HE1 H 1 10.189 0.000 . . . . . . A 35 TRP HE1 . 34486 1 391 . 1 . 1 35 35 TRP HE3 H 1 7.379 0.000 . . . . . . A 35 TRP HE3 . 34486 1 392 . 1 . 1 35 35 TRP HZ2 H 1 7.511 0.000 . . . . . . A 35 TRP HZ2 . 34486 1 393 . 1 . 1 35 35 TRP HZ3 H 1 7.134 0.000 . . . . . . A 35 TRP HZ3 . 34486 1 394 . 1 . 1 35 35 TRP HH2 H 1 7.256 0.000 . . . . . . A 35 TRP HH2 . 34486 1 395 . 1 . 1 35 35 TRP CA C 13 56.684 0.000 . . . . . . A 35 TRP CA . 34486 1 396 . 1 . 1 35 35 TRP CB C 13 30.167 0.000 . . . . . . A 35 TRP CB . 34486 1 397 . 1 . 1 35 35 TRP CD1 C 13 125.232 0.000 . . . . . . A 35 TRP CD1 . 34486 1 398 . 1 . 1 35 35 TRP CE3 C 13 121.181 0.000 . . . . . . A 35 TRP CE3 . 34486 1 399 . 1 . 1 35 35 TRP CZ2 C 13 114.070 0.000 . . . . . . A 35 TRP CZ2 . 34486 1 400 . 1 . 1 35 35 TRP CZ3 C 13 121.702 0.000 . . . . . . A 35 TRP CZ3 . 34486 1 401 . 1 . 1 35 35 TRP CH2 C 13 124.430 0.000 . . . . . . A 35 TRP CH2 . 34486 1 402 . 1 . 1 35 35 TRP N N 15 118.726 0.000 . . . . . . A 35 TRP N . 34486 1 403 . 1 . 1 35 35 TRP NE1 N 15 129.090 0.000 . . . . . . A 35 TRP NE1 . 34486 1 404 . 1 . 1 36 36 LYS H H 1 8.632 0.000 . . . . . . A 36 LYS H . 34486 1 405 . 1 . 1 36 36 LYS HA H 1 5.480 0.000 . . . . . . A 36 LYS HA . 34486 1 406 . 1 . 1 36 36 LYS HB2 H 1 1.497 0.000 . . . . . . A 36 LYS HB2 . 34486 1 407 . 1 . 1 36 36 LYS HB3 H 1 1.497 0.000 . . . . . . A 36 LYS HB3 . 34486 1 408 . 1 . 1 36 36 LYS HG2 H 1 1.338 0.000 . . . . . . A 36 LYS HG2 . 34486 1 409 . 1 . 1 36 36 LYS HG3 H 1 1.134 0.000 . . . . . . A 36 LYS HG3 . 34486 1 410 . 1 . 1 36 36 LYS HD2 H 1 1.544 0.000 . . . . . . A 36 LYS HD2 . 34486 1 411 . 1 . 1 36 36 LYS HD3 H 1 1.544 0.000 . . . . . . A 36 LYS HD3 . 34486 1 412 . 1 . 1 36 36 LYS HE2 H 1 2.840 0.000 . . . . . . A 36 LYS HE2 . 34486 1 413 . 1 . 1 36 36 LYS HE3 H 1 2.751 0.000 . . . . . . A 36 LYS HE3 . 34486 1 414 . 1 . 1 36 36 LYS HZ1 H 1 6.856 0.000 . . . . . . A 36 LYS HZ1 . 34486 1 415 . 1 . 1 36 36 LYS HZ2 H 1 6.856 0.000 . . . . . . A 36 LYS HZ2 . 34486 1 416 . 1 . 1 36 36 LYS HZ3 H 1 6.856 0.000 . . . . . . A 36 LYS HZ3 . 34486 1 417 . 1 . 1 36 36 LYS CA C 13 54.730 0.000 . . . . . . A 36 LYS CA . 34486 1 418 . 1 . 1 36 36 LYS CB C 13 38.507 0.000 . . . . . . A 36 LYS CB . 34486 1 419 . 1 . 1 36 36 LYS CG C 13 25.064 0.000 . . . . . . A 36 LYS CG . 34486 1 420 . 1 . 1 36 36 LYS CD C 13 29.528 0.000 . . . . . . A 36 LYS CD . 34486 1 421 . 1 . 1 36 36 LYS CE C 13 41.679 0.000 . . . . . . A 36 LYS CE . 34486 1 422 . 1 . 1 36 36 LYS N N 15 117.330 0.000 . . . . . . A 36 LYS N . 34486 1 423 . 1 . 1 37 37 CYS H H 1 8.777 0.000 . . . . . . A 37 CYS H . 34486 1 424 . 1 . 1 37 37 CYS HA H 1 5.097 0.000 . . . . . . A 37 CYS HA . 34486 1 425 . 1 . 1 37 37 CYS HB2 H 1 3.031 0.000 . . . . . . A 37 CYS HB2 . 34486 1 426 . 1 . 1 37 37 CYS HB3 H 1 2.705 0.000 . . . . . . A 37 CYS HB3 . 34486 1 427 . 1 . 1 37 37 CYS CA C 13 54.247 0.000 . . . . . . A 37 CYS CA . 34486 1 428 . 1 . 1 37 37 CYS CB C 13 38.973 0.000 . . . . . . A 37 CYS CB . 34486 1 429 . 1 . 1 37 37 CYS N N 15 120.417 0.000 . . . . . . A 37 CYS N . 34486 1 430 . 1 . 1 38 38 THR H H 1 9.624 0.000 . . . . . . A 38 THR H . 34486 1 431 . 1 . 1 38 38 THR HA H 1 4.738 0.000 . . . . . . A 38 THR HA . 34486 1 432 . 1 . 1 38 38 THR HB H 1 4.109 0.000 . . . . . . A 38 THR HB . 34486 1 433 . 1 . 1 38 38 THR HG21 H 1 1.226 0.000 . . . . . . A 38 THR HG21 . 34486 1 434 . 1 . 1 38 38 THR HG22 H 1 1.226 0.000 . . . . . . A 38 THR HG22 . 34486 1 435 . 1 . 1 38 38 THR HG23 H 1 1.226 0.000 . . . . . . A 38 THR HG23 . 34486 1 436 . 1 . 1 38 38 THR CA C 13 60.544 0.000 . . . . . . A 38 THR CA . 34486 1 437 . 1 . 1 38 38 THR CB C 13 71.318 0.000 . . . . . . A 38 THR CB . 34486 1 438 . 1 . 1 38 38 THR CG2 C 13 20.206 0.000 . . . . . . A 38 THR CG2 . 34486 1 439 . 1 . 1 38 38 THR N N 15 121.771 0.000 . . . . . . A 38 THR N . 34486 1 440 . 1 . 1 39 39 ARG H H 1 8.423 0.000 . . . . . . A 39 ARG H . 34486 1 441 . 1 . 1 39 39 ARG HA H 1 4.335 0.000 . . . . . . A 39 ARG HA . 34486 1 442 . 1 . 1 39 39 ARG HB2 H 1 1.886 0.000 . . . . . . A 39 ARG HB2 . 34486 1 443 . 1 . 1 39 39 ARG HB3 H 1 1.749 0.000 . . . . . . A 39 ARG HB3 . 34486 1 444 . 1 . 1 39 39 ARG HG2 H 1 1.763 0.000 . . . . . . A 39 ARG HG2 . 34486 1 445 . 1 . 1 39 39 ARG HG3 H 1 1.667 0.000 . . . . . . A 39 ARG HG3 . 34486 1 446 . 1 . 1 39 39 ARG HD2 H 1 3.251 0.000 . . . . . . A 39 ARG HD2 . 34486 1 447 . 1 . 1 39 39 ARG HD3 H 1 3.251 0.000 . . . . . . A 39 ARG HD3 . 34486 1 448 . 1 . 1 39 39 ARG HE H 1 7.252 0.000 . . . . . . A 39 ARG HE . 34486 1 449 . 1 . 1 39 39 ARG CA C 13 55.970 0.000 . . . . . . A 39 ARG CA . 34486 1 450 . 1 . 1 39 39 ARG CB C 13 30.938 0.000 . . . . . . A 39 ARG CB . 34486 1 451 . 1 . 1 39 39 ARG CG C 13 27.647 0.000 . . . . . . A 39 ARG CG . 34486 1 452 . 1 . 1 39 39 ARG CD C 13 42.934 0.000 . . . . . . A 39 ARG CD . 34486 1 453 . 1 . 1 39 39 ARG N N 15 122.933 0.000 . . . . . . A 39 ARG N . 34486 1 454 . 1 . 1 39 39 ARG NE N 15 84.671 0.000 . . . . . . A 39 ARG NE . 34486 1 455 . 1 . 1 40 40 ALA H H 1 8.378 0.000 . . . . . . A 40 ALA H . 34486 1 456 . 1 . 1 40 40 ALA HA H 1 4.192 0.000 . . . . . . A 40 ALA HA . 34486 1 457 . 1 . 1 40 40 ALA HB1 H 1 1.307 0.000 . . . . . . A 40 ALA HB1 . 34486 1 458 . 1 . 1 40 40 ALA HB2 H 1 1.307 0.000 . . . . . . A 40 ALA HB2 . 34486 1 459 . 1 . 1 40 40 ALA HB3 H 1 1.307 0.000 . . . . . . A 40 ALA HB3 . 34486 1 460 . 1 . 1 40 40 ALA CA C 13 52.373 0.000 . . . . . . A 40 ALA CA . 34486 1 461 . 1 . 1 40 40 ALA CB C 13 18.941 0.000 . . . . . . A 40 ALA CB . 34486 1 462 . 1 . 1 40 40 ALA N N 15 126.307 0.000 . . . . . . A 40 ALA N . 34486 1 463 . 1 . 1 41 41 ARG H H 1 8.251 0.000 . . . . . . A 41 ARG H . 34486 1 464 . 1 . 1 41 41 ARG HA H 1 4.356 0.000 . . . . . . A 41 ARG HA . 34486 1 465 . 1 . 1 41 41 ARG HB2 H 1 1.886 0.000 . . . . . . A 41 ARG HB2 . 34486 1 466 . 1 . 1 41 41 ARG HB3 H 1 1.762 0.000 . . . . . . A 41 ARG HB3 . 34486 1 467 . 1 . 1 41 41 ARG HG2 H 1 1.655 0.000 . . . . . . A 41 ARG HG2 . 34486 1 468 . 1 . 1 41 41 ARG HG3 H 1 1.655 0.000 . . . . . . A 41 ARG HG3 . 34486 1 469 . 1 . 1 41 41 ARG HD2 H 1 3.207 0.000 . . . . . . A 41 ARG HD2 . 34486 1 470 . 1 . 1 41 41 ARG HD3 H 1 3.207 0.000 . . . . . . A 41 ARG HD3 . 34486 1 471 . 1 . 1 41 41 ARG HE H 1 7.179 0.000 . . . . . . A 41 ARG HE . 34486 1 472 . 1 . 1 41 41 ARG CA C 13 55.550 0.000 . . . . . . A 41 ARG CA . 34486 1 473 . 1 . 1 41 41 ARG CB C 13 30.221 0.000 . . . . . . A 41 ARG CB . 34486 1 474 . 1 . 1 41 41 ARG CG C 13 26.613 0.000 . . . . . . A 41 ARG CG . 34486 1 475 . 1 . 1 41 41 ARG CD C 13 42.944 0.000 . . . . . . A 41 ARG CD . 34486 1 476 . 1 . 1 41 41 ARG N N 15 120.245 0.000 . . . . . . A 41 ARG N . 34486 1 477 . 1 . 1 41 41 ARG NE N 15 84.862 0.000 . . . . . . A 41 ARG NE . 34486 1 478 . 1 . 1 42 42 LYS H H 1 8.000 0.000 . . . . . . A 42 LYS H . 34486 1 479 . 1 . 1 42 42 LYS HA H 1 4.134 0.000 . . . . . . A 42 LYS HA . 34486 1 480 . 1 . 1 42 42 LYS HB2 H 1 1.804 0.000 . . . . . . A 42 LYS HB2 . 34486 1 481 . 1 . 1 42 42 LYS HB3 H 1 1.738 0.000 . . . . . . A 42 LYS HB3 . 34486 1 482 . 1 . 1 42 42 LYS HG2 H 1 1.414 0.000 . . . . . . A 42 LYS HG2 . 34486 1 483 . 1 . 1 42 42 LYS HG3 H 1 1.414 0.000 . . . . . . A 42 LYS HG3 . 34486 1 484 . 1 . 1 42 42 LYS HD2 H 1 1.700 0.000 . . . . . . A 42 LYS HD2 . 34486 1 485 . 1 . 1 42 42 LYS HD3 H 1 1.700 0.000 . . . . . . A 42 LYS HD3 . 34486 1 486 . 1 . 1 42 42 LYS HE2 H 1 3.014 0.000 . . . . . . A 42 LYS HE2 . 34486 1 487 . 1 . 1 42 42 LYS HE3 H 1 3.014 0.000 . . . . . . A 42 LYS HE3 . 34486 1 488 . 1 . 1 42 42 LYS HZ1 H 1 7.520 0.000 . . . . . . A 42 LYS HZ1 . 34486 1 489 . 1 . 1 42 42 LYS HZ2 H 1 7.520 0.000 . . . . . . A 42 LYS HZ2 . 34486 1 490 . 1 . 1 42 42 LYS HZ3 H 1 7.520 0.000 . . . . . . A 42 LYS HZ3 . 34486 1 491 . 1 . 1 42 42 LYS CA C 13 57.449 0.000 . . . . . . A 42 LYS CA . 34486 1 492 . 1 . 1 42 42 LYS CB C 13 33.227 0.000 . . . . . . A 42 LYS CB . 34486 1 493 . 1 . 1 42 42 LYS CG C 13 24.447 0.000 . . . . . . A 42 LYS CG . 34486 1 494 . 1 . 1 42 42 LYS CD C 13 28.745 0.000 . . . . . . A 42 LYS CD . 34486 1 495 . 1 . 1 42 42 LYS CE C 13 41.572 0.000 . . . . . . A 42 LYS CE . 34486 1 496 . 1 . 1 42 42 LYS N N 15 127.253 0.000 . . . . . . A 42 LYS N . 34486 1 stop_ save_