data_19998 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19998 _Entry.Title ; Solution structure of the sodium channel toxin Hd1a ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-06-01 _Entry.Accession_date 2014-06-01 _Entry.Last_release_date 2015-03-23 _Entry.Original_release_date 2015-03-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Julie Klint . K. . 19998 2 Mehdi Mobli . . . 19998 3 Glenn King . F. . 19998 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19998 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Spider toxin' . 19998 'Disulfide-rich peptide' . 19998 'Sodium channel' . 19998 Knottin . 19998 'Inhibitor cystine knot' . 19998 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19998 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 222 19998 '13C chemical shifts' 138 19998 '15N chemical shifts' 38 19998 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 . . 2015-03-23 2014-06-01 original author . 19998 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MPQ 'BMRB Entry Tracking System' 19998 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19998 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25754331 _Citation.Full_citation . _Citation.Title 'Seven novel modulators of the analgesic target Nav1.7 uncovered using a high-throughput venom-based discovery pipeline' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Br. J. Pharmacol.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2015 _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.Entry_ID _Citation_author.Citation_ID 1 Julie Klint . K. . 19998 1 2 Irina Vetter . . . 19998 1 3 Darshani Rupasinghe . B. . 19998 1 4 Sing Er . Y. . 19998 1 5 Volker Herzig . . . 19998 1 6 Mehdi Mobli . . . 19998 1 7 Richard Lewis . J. . 19998 1 8 Frank Bosmans . . . 19998 1 9 Glenn King . F. . 19998 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19998 _Assembly.ID 1 _Assembly.Name 'sodium channel toxin Hd1a' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'sodium channel toxin Hd1a' 1 $Hd1a A . yes native no no . . . 19998 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_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_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 3 3 SG . 1 . 1 CYS 18 18 SG . . . . . . . . . . 19998 1 2 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 25 25 SG . . . . . . . . . . 19998 1 3 disulfide single . 1 . 1 CYS 17 17 SG . 1 . 1 CYS 32 32 SG . . . . . . . . . . 19998 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Hd1a _Entity.Sf_category entity _Entity.Sf_framecode Hd1a _Entity.Entry_ID 19998 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Hd1a _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 ; GACLGFGKSCNPSNDQCCKS SSLACSTKHKWCKYEL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'The disulfide-bond connectivity is Cys3-Cys18, Cys10-Cys25, and Cys17-Cys32.' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3891.489 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2MPQ . "Solution Structure Of The Sodium Channel Toxin Hd1a" . . . . . 100.00 36 100.00 100.00 8.42e-16 . . . . 19998 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GLY . 19998 1 2 2 ALA . 19998 1 3 3 CYS . 19998 1 4 4 LEU . 19998 1 5 5 GLY . 19998 1 6 6 PHE . 19998 1 7 7 GLY . 19998 1 8 8 LYS . 19998 1 9 9 SER . 19998 1 10 10 CYS . 19998 1 11 11 ASN . 19998 1 12 12 PRO . 19998 1 13 13 SER . 19998 1 14 14 ASN . 19998 1 15 15 ASP . 19998 1 16 16 GLN . 19998 1 17 17 CYS . 19998 1 18 18 CYS . 19998 1 19 19 LYS . 19998 1 20 20 SER . 19998 1 21 21 SER . 19998 1 22 22 SER . 19998 1 23 23 LEU . 19998 1 24 24 ALA . 19998 1 25 25 CYS . 19998 1 26 26 SER . 19998 1 27 27 THR . 19998 1 28 28 LYS . 19998 1 29 29 HIS . 19998 1 30 30 LYS . 19998 1 31 31 TRP . 19998 1 32 32 CYS . 19998 1 33 33 LYS . 19998 1 34 34 TYR . 19998 1 35 35 GLU . 19998 1 36 36 LEU . 19998 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 19998 1 . ALA 2 2 19998 1 . CYS 3 3 19998 1 . LEU 4 4 19998 1 . GLY 5 5 19998 1 . PHE 6 6 19998 1 . GLY 7 7 19998 1 . LYS 8 8 19998 1 . SER 9 9 19998 1 . CYS 10 10 19998 1 . ASN 11 11 19998 1 . PRO 12 12 19998 1 . SER 13 13 19998 1 . ASN 14 14 19998 1 . ASP 15 15 19998 1 . GLN 16 16 19998 1 . CYS 17 17 19998 1 . CYS 18 18 19998 1 . LYS 19 19 19998 1 . SER 20 20 19998 1 . SER 21 21 19998 1 . SER 22 22 19998 1 . LEU 23 23 19998 1 . ALA 24 24 19998 1 . CYS 25 25 19998 1 . SER 26 26 19998 1 . THR 27 27 19998 1 . LYS 28 28 19998 1 . HIS 29 29 19998 1 . LYS 30 30 19998 1 . TRP 31 31 19998 1 . CYS 32 32 19998 1 . LYS 33 33 19998 1 . TYR 34 34 19998 1 . GLU 35 35 19998 1 . LEU 36 36 19998 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 19998 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Hd1a . 1046906 organism . 'Haplopelma doriae' tarantula . . Eukaryota Metazoa Haplopelma doriae . . . . . . . . . . . . . . . . . . . . . 19998 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 19998 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Hd1a . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pLic-MBP . . . . . . 19998 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19998 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Hd1a '[U-98% 13C; U-98% 15N]' . . 1 $Hd1a . . 0.5 . . mM . . . . 19998 1 2 'sodium acetate' 'natural abundance' . . . . . . 20 . . mM . . . . 19998 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 19998 1 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 19998 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 19998 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID temperature 298 . K 19998 1 pH 4.9 . pH 19998 1 pressure 1 . atm 19998 1 'ionic strength' 20 . mM 19998 1 stop_ save_ ############################ # Computer software used # ############################ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 19998 _Software.ID 1 _Software.Name TALOS _Software.Version + _Software.Details 'Dihedral angles from chemical shifts' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 19998 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 19998 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19998 _Software.ID 2 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19998 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19998 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19998 _Software.ID 3 _Software.Name TOPSPIN _Software.Version 3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19998 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19998 3 stop_ save_ save_Rowland_NMR_Toolkit _Software.Sf_category software _Software.Sf_framecode Rowland_NMR_Toolkit _Software.Entry_ID 19998 _Software.ID 4 _Software.Name Rowland_NMR_Toolkit _Software.Version 3 _Software.Details 'Processing (maximum entropy, using automated parameter selection)' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Stern, Mobli, Hoch' . . 19998 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19998 4 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 19998 _Software.ID 5 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 19998 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19998 5 'chemical shift assignment' 19998 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19998 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Equipped with cryo probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19998 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 900 'Equipped with cryo probe' . . 19998 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 19998 _Experiment_list.ID 1 _Experiment_list.Details 'NOESY MIXING TIME 200ms' loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19998 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19998 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19998 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19998 1 5 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19998 1 6 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19998 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19998 1 8 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19998 1 9 '4D HCC(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19998 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19998 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.773 internal direct 1 . . . . . . . . . 19998 1 C 13 water protons . . . . ppm 4.773 internal indirect 0.251449530 . . . . . . . . . 19998 1 N 15 water protons . . . . ppm 4.773 internal indirect 0.101329118 . . . . . . . . . 19998 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19998 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '3D HNCO' . . . 19998 1 5 '3D 1H-13C NOESY aliphatic' . . . 19998 1 6 '3D 1H-13C NOESY aromatic' . . . 19998 1 7 '3D 1H-15N NOESY' . . . 19998 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 3.848 0.020 . 1 . . . A 1 GLY HA2 . 19998 1 2 . 1 1 1 1 GLY HA3 H 1 3.848 0.020 . 1 . . . A 1 GLY HA3 . 19998 1 3 . 1 1 1 1 GLY C C 13 167.041 0.300 . 1 . . . A 1 GLY C . 19998 1 4 . 1 1 1 1 GLY CA C 13 43.052 0.300 . 1 . . . A 1 GLY CA . 19998 1 5 . 1 1 2 2 ALA H H 1 8.561 0.020 . 1 . . . A 2 ALA H . 19998 1 6 . 1 1 2 2 ALA HA H 1 4.464 0.020 . 1 . . . A 2 ALA HA . 19998 1 7 . 1 1 2 2 ALA HB1 H 1 1.419 0.020 . 1 . . . A 2 ALA HB1 . 19998 1 8 . 1 1 2 2 ALA HB2 H 1 1.419 0.020 . 1 . . . A 2 ALA HB2 . 19998 1 9 . 1 1 2 2 ALA HB3 H 1 1.419 0.020 . 1 . . . A 2 ALA HB3 . 19998 1 10 . 1 1 2 2 ALA C C 13 174.673 0.300 . 1 . . . A 2 ALA C . 19998 1 11 . 1 1 2 2 ALA CA C 13 52.168 0.300 . 1 . . . A 2 ALA CA . 19998 1 12 . 1 1 2 2 ALA CB C 13 19.690 0.300 . 1 . . . A 2 ALA CB . 19998 1 13 . 1 1 2 2 ALA N N 15 123.910 0.200 . 1 . . . A 2 ALA N . 19998 1 14 . 1 1 3 3 CYS H H 1 8.335 0.020 . 1 . . . A 3 CYS H . 19998 1 15 . 1 1 3 3 CYS HA H 1 4.965 0.020 . 1 . . . A 3 CYS HA . 19998 1 16 . 1 1 3 3 CYS HB2 H 1 3.175 0.020 . 1 . . . A 3 CYS HB2 . 19998 1 17 . 1 1 3 3 CYS HB3 H 1 3.330 0.020 . 1 . . . A 3 CYS HB3 . 19998 1 18 . 1 1 3 3 CYS C C 13 170.808 0.300 . 1 . . . A 3 CYS C . 19998 1 19 . 1 1 3 3 CYS CA C 13 54.754 0.300 . 1 . . . A 3 CYS CA . 19998 1 20 . 1 1 3 3 CYS CB C 13 44.067 0.300 . 1 . . . A 3 CYS CB . 19998 1 21 . 1 1 3 3 CYS N N 15 117.207 0.200 . 1 . . . A 3 CYS N . 19998 1 22 . 1 1 4 4 LEU H H 1 8.815 0.001 . 1 . . . A 4 LEU H . 19998 1 23 . 1 1 4 4 LEU HA H 1 4.345 0.020 . 1 . . . A 4 LEU HA . 19998 1 24 . 1 1 4 4 LEU HB2 H 1 1.809 0.020 . 1 . . . A 4 LEU HB2 . 19998 1 25 . 1 1 4 4 LEU HB3 H 1 1.356 0.020 . 1 . . . A 4 LEU HB3 . 19998 1 26 . 1 1 4 4 LEU HG H 1 1.582 0.020 . 1 . . . A 4 LEU HG . 19998 1 27 . 1 1 4 4 LEU HD11 H 1 0.939 0.020 . 1 . . . A 4 LEU HD11 . 19998 1 28 . 1 1 4 4 LEU HD12 H 1 0.939 0.020 . 1 . . . A 4 LEU HD12 . 19998 1 29 . 1 1 4 4 LEU HD13 H 1 0.939 0.020 . 1 . . . A 4 LEU HD13 . 19998 1 30 . 1 1 4 4 LEU HD21 H 1 0.835 0.001 . 1 . . . A 4 LEU HD21 . 19998 1 31 . 1 1 4 4 LEU HD22 H 1 0.835 0.001 . 1 . . . A 4 LEU HD22 . 19998 1 32 . 1 1 4 4 LEU HD23 H 1 0.835 0.001 . 1 . . . A 4 LEU HD23 . 19998 1 33 . 1 1 4 4 LEU C C 13 172.234 0.300 . 1 . . . A 4 LEU C . 19998 1 34 . 1 1 4 4 LEU CA C 13 54.223 0.300 . 1 . . . A 4 LEU CA . 19998 1 35 . 1 1 4 4 LEU CB C 13 44.578 0.300 . 1 . . . A 4 LEU CB . 19998 1 36 . 1 1 4 4 LEU CG C 13 26.269 0.300 . 1 . . . A 4 LEU CG . 19998 1 37 . 1 1 4 4 LEU CD1 C 13 26.269 0.300 . 1 . . . A 4 LEU CD1 . 19998 1 38 . 1 1 4 4 LEU CD2 C 13 22.217 0.300 . 1 . . . A 4 LEU CD2 . 19998 1 39 . 1 1 4 4 LEU N N 15 121.828 0.200 . 1 . . . A 4 LEU N . 19998 1 40 . 1 1 5 5 GLY H H 1 7.999 0.020 . 1 . . . A 5 GLY H . 19998 1 41 . 1 1 5 5 GLY HA2 H 1 4.126 0.001 . 2 . . . A 5 GLY HA2 . 19998 1 42 . 1 1 5 5 GLY HA3 H 1 3.657 0.001 . 2 . . . A 5 GLY HA3 . 19998 1 43 . 1 1 5 5 GLY C C 13 169.768 0.300 . 1 . . . A 5 GLY C . 19998 1 44 . 1 1 5 5 GLY CA C 13 43.052 0.300 . 1 . . . A 5 GLY CA . 19998 1 45 . 1 1 5 5 GLY N N 15 107.508 0.200 . 1 . . . A 5 GLY N . 19998 1 46 . 1 1 6 6 PHE H H 1 8.392 0.020 . 1 . . . A 6 PHE H . 19998 1 47 . 1 1 6 6 PHE HA H 1 3.619 0.020 . 1 . . . A 6 PHE HA . 19998 1 48 . 1 1 6 6 PHE HB2 H 1 2.957 0.020 . 2 . . . A 6 PHE HB2 . 19998 1 49 . 1 1 6 6 PHE HB3 H 1 2.809 0.001 . 2 . . . A 6 PHE HB3 . 19998 1 50 . 1 1 6 6 PHE HD1 H 1 6.893 0.020 . 1 . . . A 6 PHE HD1 . 19998 1 51 . 1 1 6 6 PHE HD2 H 1 6.893 0.020 . 1 . . . A 6 PHE HD2 . 19998 1 52 . 1 1 6 6 PHE HE1 H 1 7.414 0.020 . 1 . . . A 6 PHE HE1 . 19998 1 53 . 1 1 6 6 PHE HE2 H 1 7.414 0.020 . 1 . . . A 6 PHE HE2 . 19998 1 54 . 1 1 6 6 PHE HZ H 1 7.394 0.020 . 1 . . . A 6 PHE HZ . 19998 1 55 . 1 1 6 6 PHE C C 13 174.967 0.300 . 1 . . . A 6 PHE C . 19998 1 56 . 1 1 6 6 PHE CA C 13 60.101 0.300 . 1 . . . A 6 PHE CA . 19998 1 57 . 1 1 6 6 PHE CB C 13 39.506 0.300 . 1 . . . A 6 PHE CB . 19998 1 58 . 1 1 6 6 PHE CD2 C 13 132.079 0.300 . 1 . . . A 6 PHE CD2 . 19998 1 59 . 1 1 6 6 PHE CE2 C 13 131.500 0.300 . 1 . . . A 6 PHE CE2 . 19998 1 60 . 1 1 6 6 PHE CZ C 13 130.250 0.300 . 1 . . . A 6 PHE CZ . 19998 1 61 . 1 1 6 6 PHE N N 15 116.953 0.200 . 1 . . . A 6 PHE N . 19998 1 62 . 1 1 7 7 GLY H H 1 8.645 0.020 . 1 . . . A 7 GLY H . 19998 1 63 . 1 1 7 7 GLY HA2 H 1 2.809 0.020 . 1 . . . A 7 GLY HA2 . 19998 1 64 . 1 1 7 7 GLY HA3 H 1 3.569 0.020 . 1 . . . A 7 GLY HA3 . 19998 1 65 . 1 1 7 7 GLY C C 13 171.017 0.300 . 1 . . . A 7 GLY C . 19998 1 66 . 1 1 7 7 GLY CA C 13 44.844 0.300 . 1 . . . A 7 GLY CA . 19998 1 67 . 1 1 7 7 GLY N N 15 115.074 0.200 . 1 . . . A 7 GLY N . 19998 1 68 . 1 1 8 8 LYS H H 1 7.429 0.020 . 1 . . . A 8 LYS H . 19998 1 69 . 1 1 8 8 LYS HA H 1 4.313 0.020 . 1 . . . A 8 LYS HA . 19998 1 70 . 1 1 8 8 LYS HB2 H 1 1.983 0.020 . 1 . . . A 8 LYS HB2 . 19998 1 71 . 1 1 8 8 LYS HB3 H 1 1.812 0.020 . 1 . . . A 8 LYS HB3 . 19998 1 72 . 1 1 8 8 LYS HG2 H 1 1.207 0.020 . 1 . . . A 8 LYS HG2 . 19998 1 73 . 1 1 8 8 LYS HG3 H 1 1.499 0.020 . 1 . . . A 8 LYS HG3 . 19998 1 74 . 1 1 8 8 LYS HD2 H 1 1.637 0.020 . 2 . . . A 8 LYS HD2 . 19998 1 75 . 1 1 8 8 LYS HD3 H 1 1.616 0.020 . 2 . . . A 8 LYS HD3 . 19998 1 76 . 1 1 8 8 LYS HE2 H 1 3.033 0.020 . 2 . . . A 8 LYS HE2 . 19998 1 77 . 1 1 8 8 LYS HE3 H 1 2.950 0.020 . 2 . . . A 8 LYS HE3 . 19998 1 78 . 1 1 8 8 LYS C C 13 173.878 0.300 . 1 . . . A 8 LYS C . 19998 1 79 . 1 1 8 8 LYS CA C 13 54.570 0.300 . 1 . . . A 8 LYS CA . 19998 1 80 . 1 1 8 8 LYS CB C 13 32.391 0.300 . 1 . . . A 8 LYS CB . 19998 1 81 . 1 1 8 8 LYS CG C 13 24.559 0.300 . 1 . . . A 8 LYS CG . 19998 1 82 . 1 1 8 8 LYS CD C 13 27.761 0.063 . 1 . . . A 8 LYS CD . 19998 1 83 . 1 1 8 8 LYS CE C 13 42.539 0.022 . 1 . . . A 8 LYS CE . 19998 1 84 . 1 1 8 8 LYS N N 15 120.051 0.200 . 1 . . . A 8 LYS N . 19998 1 85 . 1 1 9 9 SER H H 1 8.542 0.020 . 1 . . . A 9 SER H . 19998 1 86 . 1 1 9 9 SER HA H 1 4.315 0.020 . 1 . . . A 9 SER HA . 19998 1 87 . 1 1 9 9 SER HB2 H 1 3.962 0.020 . 2 . . . A 9 SER HB2 . 19998 1 88 . 1 1 9 9 SER HB3 H 1 3.904 0.020 . 2 . . . A 9 SER HB3 . 19998 1 89 . 1 1 9 9 SER C C 13 170.486 0.300 . 1 . . . A 9 SER C . 19998 1 90 . 1 1 9 9 SER CB C 13 63.355 0.300 . 1 . . . A 9 SER CB . 19998 1 91 . 1 1 9 9 SER N N 15 117.004 0.200 . 1 . . . A 9 SER N . 19998 1 92 . 1 1 10 10 CYS H H 1 8.188 0.001 . 1 . . . A 10 CYS H . 19998 1 93 . 1 1 10 10 CYS HA H 1 4.833 0.020 . 1 . . . A 10 CYS HA . 19998 1 94 . 1 1 10 10 CYS HB2 H 1 3.092 0.020 . 1 . . . A 10 CYS HB2 . 19998 1 95 . 1 1 10 10 CYS HB3 H 1 2.914 0.001 . 1 . . . A 10 CYS HB3 . 19998 1 96 . 1 1 10 10 CYS C C 13 168.106 0.300 . 1 . . . A 10 CYS C . 19998 1 97 . 1 1 10 10 CYS CA C 13 53.907 0.300 . 1 . . . A 10 CYS CA . 19998 1 98 . 1 1 10 10 CYS CB C 13 45.841 0.300 . 1 . . . A 10 CYS CB . 19998 1 99 . 1 1 10 10 CYS N N 15 119.238 0.200 . 1 . . . A 10 CYS N . 19998 1 100 . 1 1 11 11 ASN H H 1 9.129 0.020 . 1 . . . A 11 ASN H . 19998 1 101 . 1 1 11 11 ASN HA H 1 5.124 0.001 . 1 . . . A 11 ASN HA . 19998 1 102 . 1 1 11 11 ASN HB2 H 1 2.748 0.020 . 1 . . . A 11 ASN HB2 . 19998 1 103 . 1 1 11 11 ASN HB3 H 1 2.989 0.001 . 1 . . . A 11 ASN HB3 . 19998 1 104 . 1 1 11 11 ASN HD21 H 1 7.727 0.020 . 1 . . . A 11 ASN HD21 . 19998 1 105 . 1 1 11 11 ASN HD22 H 1 7.065 0.020 . 1 . . . A 11 ASN HD22 . 19998 1 106 . 1 1 11 11 ASN CA C 13 48.476 0.300 . 1 . . . A 11 ASN CA . 19998 1 107 . 1 1 11 11 ASN CB C 13 40.000 0.300 . 1 . . . A 11 ASN CB . 19998 1 108 . 1 1 11 11 ASN N N 15 119.594 0.200 . 1 . . . A 11 ASN N . 19998 1 109 . 1 1 11 11 ASN ND2 N 15 111.875 0.200 . 1 . . . A 11 ASN ND2 . 19998 1 110 . 1 1 12 12 PRO HA H 1 3.848 0.020 . 1 . . . A 12 PRO HA . 19998 1 111 . 1 1 12 12 PRO HB2 H 1 1.998 0.020 . 1 . . . A 12 PRO HB2 . 19998 1 112 . 1 1 12 12 PRO HB3 H 1 2.123 0.020 . 1 . . . A 12 PRO HB3 . 19998 1 113 . 1 1 12 12 PRO HG2 H 1 1.745 0.020 . 1 . . . A 12 PRO HG2 . 19998 1 114 . 1 1 12 12 PRO HG3 H 1 2.080 0.020 . 1 . . . A 12 PRO HG3 . 19998 1 115 . 1 1 12 12 PRO HD2 H 1 3.939 0.020 . 1 . . . A 12 PRO HD2 . 19998 1 116 . 1 1 12 12 PRO HD3 H 1 3.855 0.020 . 1 . . . A 12 PRO HD3 . 19998 1 117 . 1 1 12 12 PRO C C 13 174.197 0.300 . 1 . . . A 12 PRO C . 19998 1 118 . 1 1 12 12 PRO CA C 13 64.689 0.300 . 1 . . . A 12 PRO CA . 19998 1 119 . 1 1 12 12 PRO CB C 13 31.883 0.300 . 1 . . . A 12 PRO CB . 19998 1 120 . 1 1 12 12 PRO CG C 13 27.825 0.300 . 1 . . . A 12 PRO CG . 19998 1 121 . 1 1 12 12 PRO CD C 13 50.650 0.300 . 1 . . . A 12 PRO CD . 19998 1 122 . 1 1 13 13 SER H H 1 7.785 0.020 . 1 . . . A 13 SER H . 19998 1 123 . 1 1 13 13 SER HA H 1 4.394 0.020 . 1 . . . A 13 SER HA . 19998 1 124 . 1 1 13 13 SER HB2 H 1 3.814 0.020 . 1 . . . A 13 SER HB2 . 19998 1 125 . 1 1 13 13 SER HB3 H 1 3.902 0.020 . 1 . . . A 13 SER HB3 . 19998 1 126 . 1 1 13 13 SER C C 13 170.980 0.300 . 1 . . . A 13 SER C . 19998 1 127 . 1 1 13 13 SER CA C 13 59.326 0.300 . 1 . . . A 13 SER CA . 19998 1 128 . 1 1 13 13 SER CB C 13 63.380 0.300 . 1 . . . A 13 SER CB . 19998 1 129 . 1 1 13 13 SER N N 15 110.351 0.200 . 1 . . . A 13 SER N . 19998 1 130 . 1 1 14 14 ASN H H 1 7.613 0.020 . 1 . . . A 14 ASN H . 19998 1 131 . 1 1 14 14 ASN HA H 1 4.638 0.020 . 1 . . . A 14 ASN HA . 19998 1 132 . 1 1 14 14 ASN HB2 H 1 2.640 0.001 . 1 . . . A 14 ASN HB2 . 19998 1 133 . 1 1 14 14 ASN HB3 H 1 2.610 0.020 . 1 . . . A 14 ASN HB3 . 19998 1 134 . 1 1 14 14 ASN HD21 H 1 7.516 0.020 . 2 . . . A 14 ASN HD21 . 19998 1 135 . 1 1 14 14 ASN HD22 H 1 6.800 0.020 . 2 . . . A 14 ASN HD22 . 19998 1 136 . 1 1 14 14 ASN C C 13 171.412 0.300 . 1 . . . A 14 ASN C . 19998 1 137 . 1 1 14 14 ASN CA C 13 52.806 0.300 . 1 . . . A 14 ASN CA . 19998 1 138 . 1 1 14 14 ASN CB C 13 37.810 0.300 . 1 . . . A 14 ASN CB . 19998 1 139 . 1 1 14 14 ASN N N 15 120.660 0.200 . 1 . . . A 14 ASN N . 19998 1 140 . 1 1 14 14 ASN ND2 N 15 110.707 0.200 . 1 . . . A 14 ASN ND2 . 19998 1 141 . 1 1 15 15 ASP H H 1 8.695 0.020 . 1 . . . A 15 ASP H . 19998 1 142 . 1 1 15 15 ASP HA H 1 4.110 0.020 . 1 . . . A 15 ASP HA . 19998 1 143 . 1 1 15 15 ASP HB2 H 1 3.020 0.020 . 2 . . . A 15 ASP HB2 . 19998 1 144 . 1 1 15 15 ASP HB3 H 1 2.509 0.020 . 2 . . . A 15 ASP HB3 . 19998 1 145 . 1 1 15 15 ASP C C 13 174.918 0.300 . 1 . . . A 15 ASP C . 19998 1 146 . 1 1 15 15 ASP CA C 13 55.774 0.300 . 1 . . . A 15 ASP CA . 19998 1 147 . 1 1 15 15 ASP CB C 13 41.360 0.300 . 1 . . . A 15 ASP CB . 19998 1 148 . 1 1 15 15 ASP N N 15 124.062 0.200 . 1 . . . A 15 ASP N . 19998 1 149 . 1 1 16 16 GLN H H 1 8.041 0.020 . 1 . . . A 16 GLN H . 19998 1 150 . 1 1 16 16 GLN HA H 1 4.613 0.020 . 1 . . . A 16 GLN HA . 19998 1 151 . 1 1 16 16 GLN HB2 H 1 1.755 0.020 . 1 . . . A 16 GLN HB2 . 19998 1 152 . 1 1 16 16 GLN HB3 H 1 2.705 0.020 . 1 . . . A 16 GLN HB3 . 19998 1 153 . 1 1 16 16 GLN HG2 H 1 2.332 0.020 . 1 . . . A 16 GLN HG2 . 19998 1 154 . 1 1 16 16 GLN HG3 H 1 2.411 0.020 . 1 . . . A 16 GLN HG3 . 19998 1 155 . 1 1 16 16 GLN HE21 H 1 7.105 0.020 . 2 . . . A 16 GLN HE21 . 19998 1 156 . 1 1 16 16 GLN HE22 H 1 6.844 0.020 . 2 . . . A 16 GLN HE22 . 19998 1 157 . 1 1 16 16 GLN C C 13 173.874 0.300 . 1 . . . A 16 GLN C . 19998 1 158 . 1 1 16 16 GLN CA C 13 54.522 0.300 . 1 . . . A 16 GLN CA . 19998 1 159 . 1 1 16 16 GLN CB C 13 28.327 0.300 . 1 . . . A 16 GLN CB . 19998 1 160 . 1 1 16 16 GLN CG C 13 33.393 0.300 . 1 . . . A 16 GLN CG . 19998 1 161 . 1 1 16 16 GLN N N 15 127.008 0.200 . 1 . . . A 16 GLN N . 19998 1 162 . 1 1 16 16 GLN NE2 N 15 113.297 0.200 . 1 . . . A 16 GLN NE2 . 19998 1 163 . 1 1 17 17 CYS H H 1 9.314 0.020 . 1 . . . A 17 CYS H . 19998 1 164 . 1 1 17 17 CYS HA H 1 4.983 0.020 . 1 . . . A 17 CYS HA . 19998 1 165 . 1 1 17 17 CYS HB2 H 1 2.785 0.020 . 1 . . . A 17 CYS HB2 . 19998 1 166 . 1 1 17 17 CYS HB3 H 1 2.598 0.020 . 1 . . . A 17 CYS HB3 . 19998 1 167 . 1 1 17 17 CYS C C 13 173.908 0.300 . 1 . . . A 17 CYS C . 19998 1 168 . 1 1 17 17 CYS CA C 13 56.486 0.300 . 1 . . . A 17 CYS CA . 19998 1 169 . 1 1 17 17 CYS CB C 13 38.906 0.300 . 1 . . . A 17 CYS CB . 19998 1 170 . 1 1 17 17 CYS N N 15 122.234 0.200 . 1 . . . A 17 CYS N . 19998 1 171 . 1 1 18 18 CYS H H 1 9.192 0.020 . 1 . . . A 18 CYS H . 19998 1 172 . 1 1 18 18 CYS HA H 1 4.608 0.020 . 1 . . . A 18 CYS HA . 19998 1 173 . 1 1 18 18 CYS HB2 H 1 2.842 0.020 . 1 . . . A 18 CYS HB2 . 19998 1 174 . 1 1 18 18 CYS HB3 H 1 3.218 0.006 . 1 . . . A 18 CYS HB3 . 19998 1 175 . 1 1 18 18 CYS C C 13 172.722 0.300 . 1 . . . A 18 CYS C . 19998 1 176 . 1 1 18 18 CYS CA C 13 55.521 0.300 . 1 . . . A 18 CYS CA . 19998 1 177 . 1 1 18 18 CYS CB C 13 41.367 0.300 . 1 . . . A 18 CYS CB . 19998 1 178 . 1 1 18 18 CYS N N 15 118.883 0.200 . 1 . . . A 18 CYS N . 19998 1 179 . 1 1 19 19 LYS H H 1 8.890 0.020 . 1 . . . A 19 LYS H . 19998 1 180 . 1 1 19 19 LYS HA H 1 4.332 0.020 . 1 . . . A 19 LYS HA . 19998 1 181 . 1 1 19 19 LYS HB2 H 1 1.938 0.020 . 1 . . . A 19 LYS HB2 . 19998 1 182 . 1 1 19 19 LYS HB3 H 1 1.973 0.020 . 1 . . . A 19 LYS HB3 . 19998 1 183 . 1 1 19 19 LYS HG2 H 1 1.681 0.020 . 2 . . . A 19 LYS HG2 . 19998 1 184 . 1 1 19 19 LYS HG3 H 1 1.621 0.020 . 2 . . . A 19 LYS HG3 . 19998 1 185 . 1 1 19 19 LYS HD2 H 1 1.805 0.020 . 2 . . . A 19 LYS HD2 . 19998 1 186 . 1 1 19 19 LYS HD3 H 1 1.730 0.020 . 2 . . . A 19 LYS HD3 . 19998 1 187 . 1 1 19 19 LYS HE2 H 1 3.072 0.020 . 1 . . . A 19 LYS HE2 . 19998 1 188 . 1 1 19 19 LYS HE3 H 1 3.072 0.020 . 1 . . . A 19 LYS HE3 . 19998 1 189 . 1 1 19 19 LYS C C 13 177.997 0.300 . 1 . . . A 19 LYS C . 19998 1 190 . 1 1 19 19 LYS CA C 13 58.426 0.300 . 1 . . . A 19 LYS CA . 19998 1 191 . 1 1 19 19 LYS CB C 13 31.319 0.064 . 1 . . . A 19 LYS CB . 19998 1 192 . 1 1 19 19 LYS CG C 13 24.768 0.300 . 1 . . . A 19 LYS CG . 19998 1 193 . 1 1 19 19 LYS CD C 13 28.330 0.300 . 1 . . . A 19 LYS CD . 19998 1 194 . 1 1 19 19 LYS CE C 13 42.352 0.300 . 1 . . . A 19 LYS CE . 19998 1 195 . 1 1 19 19 LYS N N 15 131.730 0.200 . 1 . . . A 19 LYS N . 19998 1 196 . 1 1 20 20 SER H H 1 8.856 0.001 . 1 . . . A 20 SER H . 19998 1 197 . 1 1 20 20 SER HA H 1 4.334 0.020 . 1 . . . A 20 SER HA . 19998 1 198 . 1 1 20 20 SER HB2 H 1 4.053 0.020 . 2 . . . A 20 SER HB2 . 19998 1 199 . 1 1 20 20 SER HB3 H 1 3.959 0.020 . 2 . . . A 20 SER HB3 . 19998 1 200 . 1 1 20 20 SER C C 13 172.946 0.300 . 1 . . . A 20 SER C . 19998 1 201 . 1 1 20 20 SER CA C 13 60.311 0.300 . 1 . . . A 20 SER CA . 19998 1 202 . 1 1 20 20 SER CB C 13 62.327 0.300 . 1 . . . A 20 SER CB . 19998 1 203 . 1 1 20 20 SER N N 15 115.887 0.200 . 1 . . . A 20 SER N . 19998 1 204 . 1 1 21 21 SER H H 1 7.068 0.020 . 1 . . . A 21 SER H . 19998 1 205 . 1 1 21 21 SER HA H 1 4.833 0.020 . 1 . . . A 21 SER HA . 19998 1 206 . 1 1 21 21 SER HB2 H 1 4.265 0.020 . 2 . . . A 21 SER HB2 . 19998 1 207 . 1 1 21 21 SER HB3 H 1 3.758 0.001 . 2 . . . A 21 SER HB3 . 19998 1 208 . 1 1 21 21 SER C C 13 170.505 0.300 . 1 . . . A 21 SER C . 19998 1 209 . 1 1 21 21 SER CA C 13 57.500 0.300 . 1 . . . A 21 SER CA . 19998 1 210 . 1 1 21 21 SER CB C 13 63.852 0.300 . 1 . . . A 21 SER CB . 19998 1 211 . 1 1 21 21 SER N N 15 116.191 0.200 . 1 . . . A 21 SER N . 19998 1 212 . 1 1 22 22 SER H H 1 8.113 0.020 . 1 . . . A 22 SER H . 19998 1 213 . 1 1 22 22 SER HA H 1 4.099 0.020 . 1 . . . A 22 SER HA . 19998 1 214 . 1 1 22 22 SER HB2 H 1 4.310 0.020 . 2 . . . A 22 SER HB2 . 19998 1 215 . 1 1 22 22 SER HB3 H 1 4.231 0.020 . 2 . . . A 22 SER HB3 . 19998 1 216 . 1 1 22 22 SER C C 13 170.369 0.300 . 1 . . . A 22 SER C . 19998 1 217 . 1 1 22 22 SER CA C 13 59.140 0.300 . 1 . . . A 22 SER CA . 19998 1 218 . 1 1 22 22 SER CB C 13 61.339 0.300 . 1 . . . A 22 SER CB . 19998 1 219 . 1 1 22 22 SER N N 15 111.723 0.200 . 1 . . . A 22 SER N . 19998 1 220 . 1 1 23 23 LEU H H 1 7.111 0.020 . 1 . . . A 23 LEU H . 19998 1 221 . 1 1 23 23 LEU HA H 1 4.898 0.020 . 1 . . . A 23 LEU HA . 19998 1 222 . 1 1 23 23 LEU HB2 H 1 1.811 0.020 . 1 . . . A 23 LEU HB2 . 19998 1 223 . 1 1 23 23 LEU HB3 H 1 0.838 0.020 . 1 . . . A 23 LEU HB3 . 19998 1 224 . 1 1 23 23 LEU HG H 1 1.441 0.020 . 1 . . . A 23 LEU HG . 19998 1 225 . 1 1 23 23 LEU HD11 H 1 0.924 0.020 . 1 . . . A 23 LEU HD11 . 19998 1 226 . 1 1 23 23 LEU HD12 H 1 0.924 0.020 . 1 . . . A 23 LEU HD12 . 19998 1 227 . 1 1 23 23 LEU HD13 H 1 0.924 0.020 . 1 . . . A 23 LEU HD13 . 19998 1 228 . 1 1 23 23 LEU HD21 H 1 0.228 0.020 . 1 . . . A 23 LEU HD21 . 19998 1 229 . 1 1 23 23 LEU HD22 H 1 0.228 0.020 . 1 . . . A 23 LEU HD22 . 19998 1 230 . 1 1 23 23 LEU HD23 H 1 0.228 0.020 . 1 . . . A 23 LEU HD23 . 19998 1 231 . 1 1 23 23 LEU C C 13 173.712 0.300 . 1 . . . A 23 LEU C . 19998 1 232 . 1 1 23 23 LEU CA C 13 53.083 0.300 . 1 . . . A 23 LEU CA . 19998 1 233 . 1 1 23 23 LEU CB C 13 46.062 0.300 . 1 . . . A 23 LEU CB . 19998 1 234 . 1 1 23 23 LEU CG C 13 26.201 0.300 . 1 . . . A 23 LEU CG . 19998 1 235 . 1 1 23 23 LEU CD1 C 13 27.367 0.300 . 1 . . . A 23 LEU CD1 . 19998 1 236 . 1 1 23 23 LEU CD2 C 13 24.284 0.300 . 1 . . . A 23 LEU CD2 . 19998 1 237 . 1 1 23 23 LEU N N 15 115.988 0.200 . 1 . . . A 23 LEU N . 19998 1 238 . 1 1 24 24 ALA H H 1 8.904 0.020 . 1 . . . A 24 ALA H . 19998 1 239 . 1 1 24 24 ALA HA H 1 4.466 0.020 . 1 . . . A 24 ALA HA . 19998 1 240 . 1 1 24 24 ALA HB1 H 1 1.314 0.020 . 1 . . . A 24 ALA HB1 . 19998 1 241 . 1 1 24 24 ALA HB2 H 1 1.314 0.020 . 1 . . . A 24 ALA HB2 . 19998 1 242 . 1 1 24 24 ALA HB3 H 1 1.314 0.020 . 1 . . . A 24 ALA HB3 . 19998 1 243 . 1 1 24 24 ALA C C 13 173.491 0.300 . 1 . . . A 24 ALA C . 19998 1 244 . 1 1 24 24 ALA CA C 13 51.167 0.300 . 1 . . . A 24 ALA CA . 19998 1 245 . 1 1 24 24 ALA CB C 13 23.237 0.300 . 1 . . . A 24 ALA CB . 19998 1 246 . 1 1 24 24 ALA N N 15 119.898 0.200 . 1 . . . A 24 ALA N . 19998 1 247 . 1 1 25 25 CYS H H 1 9.847 0.001 . 1 . . . A 25 CYS H . 19998 1 248 . 1 1 25 25 CYS HA H 1 4.452 0.020 . 1 . . . A 25 CYS HA . 19998 1 249 . 1 1 25 25 CYS HB2 H 1 3.061 0.020 . 1 . . . A 25 CYS HB2 . 19998 1 250 . 1 1 25 25 CYS HB3 H 1 2.589 0.020 . 1 . . . A 25 CYS HB3 . 19998 1 251 . 1 1 25 25 CYS C C 13 171.574 0.300 . 1 . . . A 25 CYS C . 19998 1 252 . 1 1 25 25 CYS CA C 13 56.132 0.300 . 1 . . . A 25 CYS CA . 19998 1 253 . 1 1 25 25 CYS CB C 13 39.179 0.300 . 1 . . . A 25 CYS CB . 19998 1 254 . 1 1 25 25 CYS N N 15 122.945 0.200 . 1 . . . A 25 CYS N . 19998 1 255 . 1 1 26 26 SER H H 1 7.791 0.020 . 1 . . . A 26 SER H . 19998 1 256 . 1 1 26 26 SER HA H 1 4.543 0.020 . 1 . . . A 26 SER HA . 19998 1 257 . 1 1 26 26 SER HB2 H 1 4.069 0.020 . 1 . . . A 26 SER HB2 . 19998 1 258 . 1 1 26 26 SER HB3 H 1 3.695 0.020 . 1 . . . A 26 SER HB3 . 19998 1 259 . 1 1 26 26 SER CA C 13 57.773 0.300 . 1 . . . A 26 SER CA . 19998 1 260 . 1 1 26 26 SER CB C 13 63.789 0.300 . 1 . . . A 26 SER CB . 19998 1 261 . 1 1 26 26 SER N N 15 122.285 0.200 . 1 . . . A 26 SER N . 19998 1 262 . 1 1 27 27 THR H H 1 8.874 0.020 . 1 . . . A 27 THR H . 19998 1 263 . 1 1 27 27 THR HA H 1 3.778 0.020 . 1 . . . A 27 THR HA . 19998 1 264 . 1 1 27 27 THR HB H 1 4.169 0.020 . 1 . . . A 27 THR HB . 19998 1 265 . 1 1 27 27 THR HG21 H 1 1.260 0.020 . 1 . . . A 27 THR HG21 . 19998 1 266 . 1 1 27 27 THR HG22 H 1 1.260 0.020 . 1 . . . A 27 THR HG22 . 19998 1 267 . 1 1 27 27 THR HG23 H 1 1.260 0.020 . 1 . . . A 27 THR HG23 . 19998 1 268 . 1 1 27 27 THR C C 13 172.781 0.300 . 1 . . . A 27 THR C . 19998 1 269 . 1 1 27 27 THR CA C 13 65.390 0.300 . 1 . . . A 27 THR CA . 19998 1 270 . 1 1 27 27 THR CB C 13 68.458 0.300 . 1 . . . A 27 THR CB . 19998 1 271 . 1 1 27 27 THR CG2 C 13 22.214 0.300 . 1 . . . A 27 THR CG2 . 19998 1 272 . 1 1 27 27 THR N N 15 122.390 0.200 . 1 . . . A 27 THR N . 19998 1 273 . 1 1 28 28 LYS H H 1 7.609 0.020 . 1 . . . A 28 LYS H . 19998 1 274 . 1 1 28 28 LYS HA H 1 4.031 0.020 . 1 . . . A 28 LYS HA . 19998 1 275 . 1 1 28 28 LYS HB2 H 1 1.437 0.020 . 2 . . . A 28 LYS HB2 . 19998 1 276 . 1 1 28 28 LYS HB3 H 1 1.195 0.020 . 2 . . . A 28 LYS HB3 . 19998 1 277 . 1 1 28 28 LYS HG2 H 1 1.062 0.020 . 2 . . . A 28 LYS HG2 . 19998 1 278 . 1 1 28 28 LYS HG3 H 1 0.840 0.020 . 2 . . . A 28 LYS HG3 . 19998 1 279 . 1 1 28 28 LYS HD2 H 1 1.468 0.020 . 2 . . . A 28 LYS HD2 . 19998 1 280 . 1 1 28 28 LYS HD3 H 1 1.447 0.001 . 2 . . . A 28 LYS HD3 . 19998 1 281 . 1 1 28 28 LYS HE2 H 1 2.844 0.020 . 1 . . . A 28 LYS HE2 . 19998 1 282 . 1 1 28 28 LYS HE3 H 1 2.844 0.020 . 1 . . . A 28 LYS HE3 . 19998 1 283 . 1 1 28 28 LYS C C 13 174.613 0.300 . 1 . . . A 28 LYS C . 19998 1 284 . 1 1 28 28 LYS CA C 13 57.799 0.300 . 1 . . . A 28 LYS CA . 19998 1 285 . 1 1 28 28 LYS CB C 13 33.164 0.300 . 1 . . . A 28 LYS CB . 19998 1 286 . 1 1 28 28 LYS CG C 13 24.740 0.040 . 1 . . . A 28 LYS CG . 19998 1 287 . 1 1 28 28 LYS CD C 13 28.851 0.055 . 1 . . . A 28 LYS CD . 19998 1 288 . 1 1 28 28 LYS CE C 13 42.021 0.300 . 1 . . . A 28 LYS CE . 19998 1 289 . 1 1 28 28 LYS N N 15 118.883 0.200 . 1 . . . A 28 LYS N . 19998 1 290 . 1 1 29 29 HIS H H 1 7.450 0.020 . 1 . . . A 29 HIS H . 19998 1 291 . 1 1 29 29 HIS HA H 1 4.284 0.020 . 1 . . . A 29 HIS HA . 19998 1 292 . 1 1 29 29 HIS HB2 H 1 1.625 0.001 . 1 . . . A 29 HIS HB2 . 19998 1 293 . 1 1 29 29 HIS HD2 H 1 6.998 0.020 . 1 . . . A 29 HIS HD2 . 19998 1 294 . 1 1 29 29 HIS HE1 H 1 8.259 0.020 . 1 . . . A 29 HIS HE1 . 19998 1 295 . 1 1 29 29 HIS CA C 13 55.586 0.300 . 1 . . . A 29 HIS CA . 19998 1 296 . 1 1 29 29 HIS CB C 13 29.062 0.300 . 1 . . . A 29 HIS CB . 19998 1 297 . 1 1 29 29 HIS CD2 C 13 120.575 0.300 . 1 . . . A 29 HIS CD2 . 19998 1 298 . 1 1 29 29 HIS CE1 C 13 137.593 0.300 . 1 . . . A 29 HIS CE1 . 19998 1 299 . 1 1 29 29 HIS N N 15 113.398 0.200 . 1 . . . A 29 HIS N . 19998 1 300 . 1 1 30 30 LYS H H 1 8.261 0.020 . 1 . . . A 30 LYS H . 19998 1 301 . 1 1 30 30 LYS HA H 1 3.888 0.020 . 1 . . . A 30 LYS HA . 19998 1 302 . 1 1 30 30 LYS HB2 H 1 1.697 0.020 . 1 . . . A 30 LYS HB2 . 19998 1 303 . 1 1 30 30 LYS HB3 H 1 1.613 0.020 . 1 . . . A 30 LYS HB3 . 19998 1 304 . 1 1 30 30 LYS HG2 H 1 1.154 0.020 . 1 . . . A 30 LYS HG2 . 19998 1 305 . 1 1 30 30 LYS HG3 H 1 1.207 0.020 . 1 . . . A 30 LYS HG3 . 19998 1 306 . 1 1 30 30 LYS HD2 H 1 2.264 0.020 . 1 . . . A 30 LYS HD2 . 19998 1 307 . 1 1 30 30 LYS HD3 H 1 1.960 0.020 . 1 . . . A 30 LYS HD3 . 19998 1 308 . 1 1 30 30 LYS CA C 13 57.500 0.300 . 1 . . . A 30 LYS CA . 19998 1 309 . 1 1 30 30 LYS CB C 13 29.609 0.300 . 1 . . . A 30 LYS CB . 19998 1 310 . 1 1 30 30 LYS CG C 13 25.234 0.300 . 1 . . . A 30 LYS CG . 19998 1 311 . 1 1 30 30 LYS CD C 13 28.242 0.300 . 1 . . . A 30 LYS CD . 19998 1 312 . 1 1 30 30 LYS N N 15 116.344 0.200 . 1 . . . A 30 LYS N . 19998 1 313 . 1 1 31 31 TRP H H 1 8.483 0.020 . 1 . . . A 31 TRP H . 19998 1 314 . 1 1 31 31 TRP HA H 1 5.477 0.020 . 1 . . . A 31 TRP HA . 19998 1 315 . 1 1 31 31 TRP HB2 H 1 3.031 0.003 . 1 . . . A 31 TRP HB2 . 19998 1 316 . 1 1 31 31 TRP HB3 H 1 2.486 0.001 . 1 . . . A 31 TRP HB3 . 19998 1 317 . 1 1 31 31 TRP HD1 H 1 6.874 0.020 . 1 . . . A 31 TRP HD1 . 19998 1 318 . 1 1 31 31 TRP HE1 H 1 10.147 0.001 . 1 . . . A 31 TRP HE1 . 19998 1 319 . 1 1 31 31 TRP HE3 H 1 7.205 0.020 . 1 . . . A 31 TRP HE3 . 19998 1 320 . 1 1 31 31 TRP HZ2 H 1 7.085 0.020 . 1 . . . A 31 TRP HZ2 . 19998 1 321 . 1 1 31 31 TRP HZ3 H 1 6.954 0.020 . 1 . . . A 31 TRP HZ3 . 19998 1 322 . 1 1 31 31 TRP HH2 H 1 7.048 0.020 . 1 . . . A 31 TRP HH2 . 19998 1 323 . 1 1 31 31 TRP C C 13 174.754 0.300 . 1 . . . A 31 TRP C . 19998 1 324 . 1 1 31 31 TRP CA C 13 55.756 0.300 . 1 . . . A 31 TRP CA . 19998 1 325 . 1 1 31 31 TRP CB C 13 30.976 0.300 . 1 . . . A 31 TRP CB . 19998 1 326 . 1 1 31 31 TRP CD1 C 13 126.803 0.300 . 1 . . . A 31 TRP CD1 . 19998 1 327 . 1 1 31 31 TRP CE3 C 13 121.250 0.300 . 1 . . . A 31 TRP CE3 . 19998 1 328 . 1 1 31 31 TRP CZ2 C 13 114.069 0.300 . 1 . . . A 31 TRP CZ2 . 19998 1 329 . 1 1 31 31 TRP CZ3 C 13 121.805 0.300 . 1 . . . A 31 TRP CZ3 . 19998 1 330 . 1 1 31 31 TRP CH2 C 13 124.225 0.300 . 1 . . . A 31 TRP CH2 . 19998 1 331 . 1 1 31 31 TRP N N 15 117.766 0.200 . 1 . . . A 31 TRP N . 19998 1 332 . 1 1 31 31 TRP NE1 N 15 129.039 0.200 . 1 . . . A 31 TRP NE1 . 19998 1 333 . 1 1 32 32 CYS H H 1 8.474 0.020 . 1 . . . A 32 CYS H . 19998 1 334 . 1 1 32 32 CYS HA H 1 4.747 0.020 . 1 . . . A 32 CYS HA . 19998 1 335 . 1 1 32 32 CYS HB2 H 1 3.161 0.020 . 1 . . . A 32 CYS HB2 . 19998 1 336 . 1 1 32 32 CYS HB3 H 1 2.509 0.020 . 1 . . . A 32 CYS HB3 . 19998 1 337 . 1 1 32 32 CYS C C 13 171.472 0.300 . 1 . . . A 32 CYS C . 19998 1 338 . 1 1 32 32 CYS CA C 13 54.733 0.300 . 1 . . . A 32 CYS CA . 19998 1 339 . 1 1 32 32 CYS CB C 13 39.524 0.300 . 1 . . . A 32 CYS CB . 19998 1 340 . 1 1 32 32 CYS N N 15 118.984 0.200 . 1 . . . A 32 CYS N . 19998 1 341 . 1 1 33 33 LYS H H 1 9.027 0.020 . 1 . . . A 33 LYS H . 19998 1 342 . 1 1 33 33 LYS HA H 1 4.717 0.020 . 1 . . . A 33 LYS HA . 19998 1 343 . 1 1 33 33 LYS HB2 H 1 1.828 0.020 . 1 . . . A 33 LYS HB2 . 19998 1 344 . 1 1 33 33 LYS HB3 H 1 1.955 0.020 . 1 . . . A 33 LYS HB3 . 19998 1 345 . 1 1 33 33 LYS HG2 H 1 1.398 0.020 . 1 . . . A 33 LYS HG2 . 19998 1 346 . 1 1 33 33 LYS HG3 H 1 1.474 0.020 . 1 . . . A 33 LYS HG3 . 19998 1 347 . 1 1 33 33 LYS HD2 H 1 1.370 0.020 . 1 . . . A 33 LYS HD2 . 19998 1 348 . 1 1 33 33 LYS HD3 H 1 1.593 0.020 . 1 . . . A 33 LYS HD3 . 19998 1 349 . 1 1 33 33 LYS HE2 H 1 2.945 0.020 . 2 . . . A 33 LYS HE2 . 19998 1 350 . 1 1 33 33 LYS HE3 H 1 2.798 0.020 . 2 . . . A 33 LYS HE3 . 19998 1 351 . 1 1 33 33 LYS C C 13 172.236 0.300 . 1 . . . A 33 LYS C . 19998 1 352 . 1 1 33 33 LYS CA C 13 54.730 0.300 . 1 . . . A 33 LYS CA . 19998 1 353 . 1 1 33 33 LYS CB C 13 35.429 0.300 . 1 . . . A 33 LYS CB . 19998 1 354 . 1 1 33 33 LYS CG C 13 23.752 0.300 . 1 . . . A 33 LYS CG . 19998 1 355 . 1 1 33 33 LYS CD C 13 28.884 0.300 . 1 . . . A 33 LYS CD . 19998 1 356 . 1 1 33 33 LYS CE C 13 41.522 0.300 . 1 . . . A 33 LYS CE . 19998 1 357 . 1 1 33 33 LYS N N 15 124.672 0.200 . 1 . . . A 33 LYS N . 19998 1 358 . 1 1 34 34 TYR H H 1 8.092 0.020 . 1 . . . A 34 TYR H . 19998 1 359 . 1 1 34 34 TYR HA H 1 4.878 0.020 . 1 . . . A 34 TYR HA . 19998 1 360 . 1 1 34 34 TYR HB2 H 1 2.922 0.020 . 1 . . . A 34 TYR HB2 . 19998 1 361 . 1 1 34 34 TYR HB3 H 1 3.168 0.020 . 1 . . . A 34 TYR HB3 . 19998 1 362 . 1 1 34 34 TYR HD1 H 1 7.225 0.020 . 1 . . . A 34 TYR HD1 . 19998 1 363 . 1 1 34 34 TYR HD2 H 1 7.225 0.020 . 1 . . . A 34 TYR HD2 . 19998 1 364 . 1 1 34 34 TYR HE1 H 1 6.646 0.020 . 1 . . . A 34 TYR HE1 . 19998 1 365 . 1 1 34 34 TYR HE2 H 1 6.646 0.020 . 1 . . . A 34 TYR HE2 . 19998 1 366 . 1 1 34 34 TYR C C 13 174.034 0.300 . 1 . . . A 34 TYR C . 19998 1 367 . 1 1 34 34 TYR CA C 13 59.262 0.300 . 1 . . . A 34 TYR CA . 19998 1 368 . 1 1 34 34 TYR CB C 13 38.633 0.300 . 1 . . . A 34 TYR CB . 19998 1 369 . 1 1 34 34 TYR CD1 C 13 133.349 0.300 . 1 . . . A 34 TYR CD1 . 19998 1 370 . 1 1 34 34 TYR CE1 C 13 118.671 0.300 . 1 . . . A 34 TYR CE1 . 19998 1 371 . 1 1 34 34 TYR N N 15 120.102 0.200 . 1 . . . A 34 TYR N . 19998 1 372 . 1 1 35 35 GLU H H 1 8.754 0.020 . 1 . . . A 35 GLU H . 19998 1 373 . 1 1 35 35 GLU HA H 1 4.462 0.020 . 1 . . . A 35 GLU HA . 19998 1 374 . 1 1 35 35 GLU HB2 H 1 2.045 0.020 . 2 . . . A 35 GLU HB2 . 19998 1 375 . 1 1 35 35 GLU HB3 H 1 1.870 0.001 . 2 . . . A 35 GLU HB3 . 19998 1 376 . 1 1 35 35 GLU HG2 H 1 2.242 0.020 . 1 . . . A 35 GLU HG2 . 19998 1 377 . 1 1 35 35 GLU HG3 H 1 2.242 0.020 . 1 . . . A 35 GLU HG3 . 19998 1 378 . 1 1 35 35 GLU C C 13 172.127 0.300 . 1 . . . A 35 GLU C . 19998 1 379 . 1 1 35 35 GLU CA C 13 56.267 0.300 . 1 . . . A 35 GLU CA . 19998 1 380 . 1 1 35 35 GLU CB C 13 30.852 0.055 . 1 . . . A 35 GLU CB . 19998 1 381 . 1 1 35 35 GLU CG C 13 35.351 0.300 . 1 . . . A 35 GLU CG . 19998 1 382 . 1 1 35 35 GLU N N 15 124.362 0.023 . 1 . . . A 35 GLU N . 19998 1 383 . 1 1 36 36 LEU H H 1 7.886 0.001 . 1 . . . A 36 LEU H . 19998 1 384 . 1 1 36 36 LEU HA H 1 4.229 0.020 . 1 . . . A 36 LEU HA . 19998 1 385 . 1 1 36 36 LEU HB2 H 1 1.606 0.002 . 1 . . . A 36 LEU HB2 . 19998 1 386 . 1 1 36 36 LEU HB3 H 1 1.606 0.002 . 1 . . . A 36 LEU HB3 . 19998 1 387 . 1 1 36 36 LEU HG H 1 1.601 0.020 . 1 . . . A 36 LEU HG . 19998 1 388 . 1 1 36 36 LEU HD11 H 1 0.898 0.001 . 1 . . . A 36 LEU HD11 . 19998 1 389 . 1 1 36 36 LEU HD12 H 1 0.898 0.001 . 1 . . . A 36 LEU HD12 . 19998 1 390 . 1 1 36 36 LEU HD13 H 1 0.898 0.001 . 1 . . . A 36 LEU HD13 . 19998 1 391 . 1 1 36 36 LEU HD21 H 1 0.898 0.002 . 1 . . . A 36 LEU HD21 . 19998 1 392 . 1 1 36 36 LEU HD22 H 1 0.898 0.002 . 1 . . . A 36 LEU HD22 . 19998 1 393 . 1 1 36 36 LEU HD23 H 1 0.898 0.002 . 1 . . . A 36 LEU HD23 . 19998 1 394 . 1 1 36 36 LEU CA C 13 56.679 0.300 . 1 . . . A 36 LEU CA . 19998 1 395 . 1 1 36 36 LEU CB C 13 43.554 0.300 . 1 . . . A 36 LEU CB . 19998 1 396 . 1 1 36 36 LEU CG C 13 27.422 0.300 . 1 . . . A 36 LEU CG . 19998 1 397 . 1 1 36 36 LEU CD1 C 13 23.867 0.300 . 1 . . . A 36 LEU CD1 . 19998 1 398 . 1 1 36 36 LEU N N 15 128.734 0.200 . 1 . . . A 36 LEU N . 19998 1 stop_ save_