data_30479 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30479 _Entry.Title ; NMR solution structure of Acan1 from the Ancylostoma caninum hookworm ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-06-11 _Entry.Accession_date 2018-06-11 _Entry.Last_release_date 2018-08-03 _Entry.Original_release_date 2018-08-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30479 stop_ 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 T. Smallwood T. B. . . 30479 2 K. Rosengren K. J. . . 30479 3 R. Clark R. J. . . 30479 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DISULFIDE-RICH PEPTIDE' . 30479 'IMMUNE SYSTEM' . 30479 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30479 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 76 30479 '15N chemical shifts' 34 30479 '1H chemical shifts' 230 30479 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 . . 2019-06-13 . original BMRB . 30479 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6DRI . 30479 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30479 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; NMR solution structure of Acan1 from the Ancylostoma caninum hookworm ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 T. Smallwood T. B. . . 30479 1 2 K. Rosengren K. J. . . 30479 1 3 R. Clak R. J. . . 30479 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30479 _Assembly.ID 1 _Assembly.Name Acan1 _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 entity_1 1 $entity_1 A A yes . . . . . . 30479 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30479 _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 ; EHCADEKNFDCRRSLRNGDC DNDDKLLEMGYYCPVTCGFC X ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 41 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4641.169 _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 . GLU . 30479 1 2 . HIS . 30479 1 3 . CYS . 30479 1 4 . ALA . 30479 1 5 . ASP . 30479 1 6 . GLU . 30479 1 7 . LYS . 30479 1 8 . ASN . 30479 1 9 . PHE . 30479 1 10 . ASP . 30479 1 11 . CYS . 30479 1 12 . ARG . 30479 1 13 . ARG . 30479 1 14 . SER . 30479 1 15 . LEU . 30479 1 16 . ARG . 30479 1 17 . ASN . 30479 1 18 . GLY . 30479 1 19 . ASP . 30479 1 20 . CYS . 30479 1 21 . ASP . 30479 1 22 . ASN . 30479 1 23 . ASP . 30479 1 24 . ASP . 30479 1 25 . LYS . 30479 1 26 . LEU . 30479 1 27 . LEU . 30479 1 28 . GLU . 30479 1 29 . MET . 30479 1 30 . GLY . 30479 1 31 . TYR . 30479 1 32 . TYR . 30479 1 33 . CYS . 30479 1 34 . PRO . 30479 1 35 . VAL . 30479 1 36 . THR . 30479 1 37 . CYS . 30479 1 38 . GLY . 30479 1 39 . PHE . 30479 1 40 . CYS . 30479 1 41 . NH2 . 30479 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 . GLU 1 1 30479 1 . HIS 2 2 30479 1 . CYS 3 3 30479 1 . ALA 4 4 30479 1 . ASP 5 5 30479 1 . GLU 6 6 30479 1 . LYS 7 7 30479 1 . ASN 8 8 30479 1 . PHE 9 9 30479 1 . ASP 10 10 30479 1 . CYS 11 11 30479 1 . ARG 12 12 30479 1 . ARG 13 13 30479 1 . SER 14 14 30479 1 . LEU 15 15 30479 1 . ARG 16 16 30479 1 . ASN 17 17 30479 1 . GLY 18 18 30479 1 . ASP 19 19 30479 1 . CYS 20 20 30479 1 . ASP 21 21 30479 1 . ASN 22 22 30479 1 . ASP 23 23 30479 1 . ASP 24 24 30479 1 . LYS 25 25 30479 1 . LEU 26 26 30479 1 . LEU 27 27 30479 1 . GLU 28 28 30479 1 . MET 29 29 30479 1 . GLY 30 30 30479 1 . TYR 31 31 30479 1 . TYR 32 32 30479 1 . CYS 33 33 30479 1 . PRO 34 34 30479 1 . VAL 35 35 30479 1 . THR 36 36 30479 1 . CYS 37 37 30479 1 . GLY 38 38 30479 1 . PHE 39 39 30479 1 . CYS 40 40 30479 1 . NH2 41 41 30479 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 30479 _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 . 29170 organism . 'Ancylostoma caninum' 'dog hookworm' . . Eukaryota Metazoa Ancylostoma caninum . . . . . . . . . . . . . 30479 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 30479 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30479 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 30479 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 30479 NH2 N SMILES ACDLabs 10.04 30479 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30479 NH2 [NH2] SMILES CACTVS 3.341 30479 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30479 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30479 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30479 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 30479 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30479 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 30479 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30479 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30479 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 30479 NH2 2 . SING N HN2 no N 2 . 30479 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30479 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mg/mL Acan1, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 Acan1 'natural abundance' 1 $assembly 1 $entity_1 . . 1 . . mg/mL . . . . 30479 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 30479 _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 pH 3.5 . pH 30479 1 pressure 1 . atm 30479 1 temperature 298 . K 30479 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30479 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30479 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30479 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30479 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30479 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30479 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30479 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 30479 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30479 3 'peak picking' 30479 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30479 _Software.ID 4 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30479 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30479 4 processing 30479 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30479 _Software.ID 5 _Software.Type . _Software.Name TALOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 30479 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30479 5 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 30479 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 30479 _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 NMR_spectrometer_1 Bruker Avance . 600 . . . 30479 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 30479 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30479 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30479 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30479 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30479 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30479 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 30479 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30479 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30479 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30479 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 30479 _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 $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 NOESY' . . . 30479 1 2 '2D 1H-1H TOCSY' . . . 30479 1 3 '2D 1H-13C HSQC' . . . 30479 1 4 '2D DQF-COSY' . . . 30479 1 5 '2D 1H-15N HSQC' . . . 30479 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.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 GLU HA H 1 4.064 0.000 . . . . . . A 1 GLU HA . 30479 1 2 . 1 1 1 1 GLU HB2 H 1 2.138 0.001 . . . . . . A 1 GLU HB2 . 30479 1 3 . 1 1 1 1 GLU HB3 H 1 2.138 0.001 . . . . . . A 1 GLU HB3 . 30479 1 4 . 1 1 1 1 GLU HG2 H 1 2.453 0.001 . . . . . . A 1 GLU HG2 . 30479 1 5 . 1 1 1 1 GLU HG3 H 1 2.453 0.001 . . . . . . A 1 GLU HG3 . 30479 1 6 . 1 1 1 1 GLU CA C 13 55.021 0.000 . . . . . . A 1 GLU CA . 30479 1 7 . 1 1 1 1 GLU CB C 13 29.137 0.000 . . . . . . A 1 GLU CB . 30479 1 8 . 1 1 1 1 GLU CG C 13 32.977 0.000 . . . . . . A 1 GLU CG . 30479 1 9 . 1 1 2 2 HIS H H 1 9.092 0.000 . . . . . . A 2 HIS H . 30479 1 10 . 1 1 2 2 HIS HA H 1 4.694 0.000 . . . . . . A 2 HIS HA . 30479 1 11 . 1 1 2 2 HIS HB2 H 1 3.243 0.001 . . . . . . A 2 HIS HB2 . 30479 1 12 . 1 1 2 2 HIS HB3 H 1 3.196 0.001 . . . . . . A 2 HIS HB3 . 30479 1 13 . 1 1 2 2 HIS HD2 H 1 7.324 0.001 . . . . . . A 2 HIS HD2 . 30479 1 14 . 1 1 2 2 HIS HE1 H 1 8.614 0.000 . . . . . . A 2 HIS HE1 . 30479 1 15 . 1 1 2 2 HIS CA C 13 51.840 0.000 . . . . . . A 2 HIS CA . 30479 1 16 . 1 1 2 2 HIS CB C 13 28.665 0.005 . . . . . . A 2 HIS CB . 30479 1 17 . 1 1 2 2 HIS N N 15 121.530 0.000 . . . . . . A 2 HIS N . 30479 1 18 . 1 1 3 3 CYS H H 1 8.772 0.001 . . . . . . A 3 CYS H . 30479 1 19 . 1 1 3 3 CYS HA H 1 4.486 0.000 . . . . . . A 3 CYS HA . 30479 1 20 . 1 1 3 3 CYS HB2 H 1 3.051 0.001 . . . . . . A 3 CYS HB2 . 30479 1 21 . 1 1 3 3 CYS HB3 H 1 3.051 0.001 . . . . . . A 3 CYS HB3 . 30479 1 22 . 1 1 3 3 CYS CA C 13 55.723 0.000 . . . . . . A 3 CYS CA . 30479 1 23 . 1 1 3 3 CYS CB C 13 41.850 0.000 . . . . . . A 3 CYS CB . 30479 1 24 . 1 1 3 3 CYS N N 15 123.913 0.000 . . . . . . A 3 CYS N . 30479 1 25 . 1 1 4 4 ALA H H 1 8.043 0.001 . . . . . . A 4 ALA H . 30479 1 26 . 1 1 4 4 ALA HA H 1 4.523 0.000 . . . . . . A 4 ALA HA . 30479 1 27 . 1 1 4 4 ALA HB1 H 1 1.257 0.001 . . . . . . A 4 ALA HB1 . 30479 1 28 . 1 1 4 4 ALA HB2 H 1 1.257 0.001 . . . . . . A 4 ALA HB2 . 30479 1 29 . 1 1 4 4 ALA HB3 H 1 1.257 0.001 . . . . . . A 4 ALA HB3 . 30479 1 30 . 1 1 4 4 ALA CA C 13 52.001 0.000 . . . . . . A 4 ALA CA . 30479 1 31 . 1 1 4 4 ALA CB C 13 21.829 0.000 . . . . . . A 4 ALA CB . 30479 1 32 . 1 1 4 4 ALA N N 15 126.479 0.000 . . . . . . A 4 ALA N . 30479 1 33 . 1 1 5 5 ASP H H 1 8.617 0.000 . . . . . . A 5 ASP H . 30479 1 34 . 1 1 5 5 ASP HA H 1 4.920 0.000 . . . . . . A 5 ASP HA . 30479 1 35 . 1 1 5 5 ASP HB2 H 1 3.130 0.001 . . . . . . A 5 ASP HB2 . 30479 1 36 . 1 1 5 5 ASP HB3 H 1 2.545 0.002 . . . . . . A 5 ASP HB3 . 30479 1 37 . 1 1 5 5 ASP CA C 13 54.386 0.000 . . . . . . A 5 ASP CA . 30479 1 38 . 1 1 5 5 ASP CB C 13 41.033 0.000 . . . . . . A 5 ASP CB . 30479 1 39 . 1 1 5 5 ASP N N 15 121.946 0.000 . . . . . . A 5 ASP N . 30479 1 40 . 1 1 6 6 GLU H H 1 9.426 0.000 . . . . . . A 6 GLU H . 30479 1 41 . 1 1 6 6 GLU HA H 1 4.341 0.000 . . . . . . A 6 GLU HA . 30479 1 42 . 1 1 6 6 GLU HB2 H 1 2.426 0.002 . . . . . . A 6 GLU HB2 . 30479 1 43 . 1 1 6 6 GLU HB3 H 1 2.297 0.001 . . . . . . A 6 GLU HB3 . 30479 1 44 . 1 1 6 6 GLU HG2 H 1 2.606 0.001 . . . . . . A 6 GLU HG2 . 30479 1 45 . 1 1 6 6 GLU HG3 H 1 2.473 0.001 . . . . . . A 6 GLU HG3 . 30479 1 46 . 1 1 6 6 GLU CA C 13 56.296 0.000 . . . . . . A 6 GLU CA . 30479 1 47 . 1 1 6 6 GLU CB C 13 29.163 0.000 . . . . . . A 6 GLU CB . 30479 1 48 . 1 1 6 6 GLU CG C 13 33.693 0.000 . . . . . . A 6 GLU CG . 30479 1 49 . 1 1 6 6 GLU N N 15 124.202 0.000 . . . . . . A 6 GLU N . 30479 1 50 . 1 1 7 7 LYS H H 1 8.677 0.000 . . . . . . A 7 LYS H . 30479 1 51 . 1 1 7 7 LYS HA H 1 4.207 0.000 . . . . . . A 7 LYS HA . 30479 1 52 . 1 1 7 7 LYS HB2 H 1 1.896 0.001 . . . . . . A 7 LYS HB2 . 30479 1 53 . 1 1 7 7 LYS HB3 H 1 1.896 0.001 . . . . . . A 7 LYS HB3 . 30479 1 54 . 1 1 7 7 LYS HG2 H 1 1.561 0.001 . . . . . . A 7 LYS HG2 . 30479 1 55 . 1 1 7 7 LYS HG3 H 1 1.561 0.001 . . . . . . A 7 LYS HG3 . 30479 1 56 . 1 1 7 7 LYS CA C 13 58.434 0.000 . . . . . . A 7 LYS CA . 30479 1 57 . 1 1 7 7 LYS CB C 13 32.476 0.000 . . . . . . A 7 LYS CB . 30479 1 58 . 1 1 7 7 LYS CG C 13 24.891 0.000 . . . . . . A 7 LYS CG . 30479 1 59 . 1 1 7 7 LYS N N 15 125.909 0.000 . . . . . . A 7 LYS N . 30479 1 60 . 1 1 8 8 ASN H H 1 8.758 0.000 . . . . . . A 8 ASN H . 30479 1 61 . 1 1 8 8 ASN HA H 1 4.651 0.003 . . . . . . A 8 ASN HA . 30479 1 62 . 1 1 8 8 ASN HB2 H 1 3.029 0.001 . . . . . . A 8 ASN HB2 . 30479 1 63 . 1 1 8 8 ASN HB3 H 1 2.985 0.001 . . . . . . A 8 ASN HB3 . 30479 1 64 . 1 1 8 8 ASN HD21 H 1 7.723 0.000 . . . . . . A 8 ASN HD21 . 30479 1 65 . 1 1 8 8 ASN HD22 H 1 6.985 0.000 . . . . . . A 8 ASN HD22 . 30479 1 66 . 1 1 8 8 ASN CA C 13 53.774 0.000 . . . . . . A 8 ASN CA . 30479 1 67 . 1 1 8 8 ASN CB C 13 37.621 0.007 . . . . . . A 8 ASN CB . 30479 1 68 . 1 1 8 8 ASN N N 15 115.192 0.000 . . . . . . A 8 ASN N . 30479 1 69 . 1 1 9 9 PHE H H 1 7.780 0.000 . . . . . . A 9 PHE H . 30479 1 70 . 1 1 9 9 PHE HA H 1 4.318 0.000 . . . . . . A 9 PHE HA . 30479 1 71 . 1 1 9 9 PHE HB2 H 1 2.748 0.001 . . . . . . A 9 PHE HB2 . 30479 1 72 . 1 1 9 9 PHE HB3 H 1 3.157 0.001 . . . . . . A 9 PHE HB3 . 30479 1 73 . 1 1 9 9 PHE HD1 H 1 6.801 0.001 . . . . . . A 9 PHE HD1 . 30479 1 74 . 1 1 9 9 PHE HD2 H 1 6.801 0.001 . . . . . . A 9 PHE HD2 . 30479 1 75 . 1 1 9 9 PHE HE1 H 1 7.006 0.001 . . . . . . A 9 PHE HE1 . 30479 1 76 . 1 1 9 9 PHE HE2 H 1 7.006 0.001 . . . . . . A 9 PHE HE2 . 30479 1 77 . 1 1 9 9 PHE CA C 13 58.056 0.000 . . . . . . A 9 PHE CA . 30479 1 78 . 1 1 9 9 PHE CB C 13 41.116 0.000 . . . . . . A 9 PHE CB . 30479 1 79 . 1 1 9 9 PHE N N 15 121.936 0.000 . . . . . . A 9 PHE N . 30479 1 80 . 1 1 10 10 ASP H H 1 8.034 0.000 . . . . . . A 10 ASP H . 30479 1 81 . 1 1 10 10 ASP HA H 1 4.874 0.000 . . . . . . A 10 ASP HA . 30479 1 82 . 1 1 10 10 ASP HB2 H 1 2.800 0.006 . . . . . . A 10 ASP HB2 . 30479 1 83 . 1 1 10 10 ASP HB3 H 1 2.359 0.001 . . . . . . A 10 ASP HB3 . 30479 1 84 . 1 1 10 10 ASP CA C 13 52.039 0.000 . . . . . . A 10 ASP CA . 30479 1 85 . 1 1 10 10 ASP CB C 13 38.071 0.000 . . . . . . A 10 ASP CB . 30479 1 86 . 1 1 11 11 CYS H H 1 8.540 0.000 . . . . . . A 11 CYS H . 30479 1 87 . 1 1 11 11 CYS HA H 1 4.736 0.000 . . . . . . A 11 CYS HA . 30479 1 88 . 1 1 11 11 CYS HB2 H 1 3.034 0.001 . . . . . . A 11 CYS HB2 . 30479 1 89 . 1 1 11 11 CYS HB3 H 1 2.934 0.002 . . . . . . A 11 CYS HB3 . 30479 1 90 . 1 1 11 11 CYS CB C 13 42.171 0.015 . . . . . . A 11 CYS CB . 30479 1 91 . 1 1 11 11 CYS N N 15 125.299 0.000 . . . . . . A 11 CYS N . 30479 1 92 . 1 1 12 12 ARG H H 1 8.691 0.000 . . . . . . A 12 ARG H . 30479 1 93 . 1 1 12 12 ARG HA H 1 3.980 0.000 . . . . . . A 12 ARG HA . 30479 1 94 . 1 1 12 12 ARG HB2 H 1 1.977 0.000 . . . . . . A 12 ARG HB2 . 30479 1 95 . 1 1 12 12 ARG HB3 H 1 1.900 0.000 . . . . . . A 12 ARG HB3 . 30479 1 96 . 1 1 12 12 ARG HG2 H 1 1.827 0.000 . . . . . . A 12 ARG HG2 . 30479 1 97 . 1 1 12 12 ARG HG3 H 1 1.670 0.000 . . . . . . A 12 ARG HG3 . 30479 1 98 . 1 1 12 12 ARG HD2 H 1 3.220 0.000 . . . . . . A 12 ARG HD2 . 30479 1 99 . 1 1 12 12 ARG HD3 H 1 3.220 0.000 . . . . . . A 12 ARG HD3 . 30479 1 100 . 1 1 12 12 ARG HE H 1 7.315 0.000 . . . . . . A 12 ARG HE . 30479 1 101 . 1 1 12 12 ARG CA C 13 59.718 0.000 . . . . . . A 12 ARG CA . 30479 1 102 . 1 1 12 12 ARG CB C 13 29.165 0.009 . . . . . . A 12 ARG CB . 30479 1 103 . 1 1 12 12 ARG CG C 13 27.499 0.006 . . . . . . A 12 ARG CG . 30479 1 104 . 1 1 12 12 ARG N N 15 121.669 0.000 . . . . . . A 12 ARG N . 30479 1 105 . 1 1 13 13 ARG H H 1 7.664 0.000 . . . . . . A 13 ARG H . 30479 1 106 . 1 1 13 13 ARG HA H 1 3.896 0.003 . . . . . . A 13 ARG HA . 30479 1 107 . 1 1 13 13 ARG HB2 H 1 1.750 0.001 . . . . . . A 13 ARG HB2 . 30479 1 108 . 1 1 13 13 ARG HB3 H 1 1.750 0.001 . . . . . . A 13 ARG HB3 . 30479 1 109 . 1 1 13 13 ARG HG2 H 1 1.608 0.001 . . . . . . A 13 ARG HG2 . 30479 1 110 . 1 1 13 13 ARG HG3 H 1 1.500 0.001 . . . . . . A 13 ARG HG3 . 30479 1 111 . 1 1 13 13 ARG HD2 H 1 3.145 0.000 . . . . . . A 13 ARG HD2 . 30479 1 112 . 1 1 13 13 ARG HD3 H 1 3.145 0.000 . . . . . . A 13 ARG HD3 . 30479 1 113 . 1 1 13 13 ARG HE H 1 7.171 0.000 . . . . . . A 13 ARG HE . 30479 1 114 . 1 1 13 13 ARG CA C 13 59.011 0.000 . . . . . . A 13 ARG CA . 30479 1 115 . 1 1 13 13 ARG CB C 13 30.202 0.000 . . . . . . A 13 ARG CB . 30479 1 116 . 1 1 13 13 ARG CG C 13 27.079 0.032 . . . . . . A 13 ARG CG . 30479 1 117 . 1 1 13 13 ARG N N 15 121.192 0.000 . . . . . . A 13 ARG N . 30479 1 118 . 1 1 14 14 SER H H 1 7.383 0.000 . . . . . . A 14 SER H . 30479 1 119 . 1 1 14 14 SER HA H 1 4.268 0.001 . . . . . . A 14 SER HA . 30479 1 120 . 1 1 14 14 SER HB2 H 1 4.328 0.000 . . . . . . A 14 SER HB2 . 30479 1 121 . 1 1 14 14 SER HB3 H 1 4.131 0.001 . . . . . . A 14 SER HB3 . 30479 1 122 . 1 1 14 14 SER CA C 13 63.994 0.000 . . . . . . A 14 SER CA . 30479 1 123 . 1 1 14 14 SER CB C 13 63.905 0.000 . . . . . . A 14 SER CB . 30479 1 124 . 1 1 14 14 SER N N 15 116.634 0.000 . . . . . . A 14 SER N . 30479 1 125 . 1 1 15 15 LEU H H 1 8.332 0.000 . . . . . . A 15 LEU H . 30479 1 126 . 1 1 15 15 LEU HA H 1 4.225 0.000 . . . . . . A 15 LEU HA . 30479 1 127 . 1 1 15 15 LEU HB2 H 1 1.457 0.002 . . . . . . A 15 LEU HB2 . 30479 1 128 . 1 1 15 15 LEU HB3 H 1 1.995 0.001 . . . . . . A 15 LEU HB3 . 30479 1 129 . 1 1 15 15 LEU HG H 1 1.458 0.002 . . . . . . A 15 LEU HG . 30479 1 130 . 1 1 15 15 LEU CA C 13 57.929 0.000 . . . . . . A 15 LEU CA . 30479 1 131 . 1 1 15 15 LEU N N 15 122.480 0.000 . . . . . . A 15 LEU N . 30479 1 132 . 1 1 16 16 ARG H H 1 8.012 0.000 . . . . . . A 16 ARG H . 30479 1 133 . 1 1 16 16 ARG HA H 1 4.065 0.000 . . . . . . A 16 ARG HA . 30479 1 134 . 1 1 16 16 ARG HB2 H 1 1.954 0.001 . . . . . . A 16 ARG HB2 . 30479 1 135 . 1 1 16 16 ARG HB3 H 1 1.954 0.001 . . . . . . A 16 ARG HB3 . 30479 1 136 . 1 1 16 16 ARG HG2 H 1 1.801 0.001 . . . . . . A 16 ARG HG2 . 30479 1 137 . 1 1 16 16 ARG HG3 H 1 1.707 0.001 . . . . . . A 16 ARG HG3 . 30479 1 138 . 1 1 16 16 ARG HD2 H 1 3.206 0.000 . . . . . . A 16 ARG HD2 . 30479 1 139 . 1 1 16 16 ARG HD3 H 1 3.206 0.000 . . . . . . A 16 ARG HD3 . 30479 1 140 . 1 1 16 16 ARG HE H 1 7.295 0.000 . . . . . . A 16 ARG HE . 30479 1 141 . 1 1 16 16 ARG CA C 13 58.821 0.000 . . . . . . A 16 ARG CA . 30479 1 142 . 1 1 16 16 ARG CB C 13 30.029 0.000 . . . . . . A 16 ARG CB . 30479 1 143 . 1 1 16 16 ARG CG C 13 27.492 0.006 . . . . . . A 16 ARG CG . 30479 1 144 . 1 1 16 16 ARG N N 15 120.318 0.000 . . . . . . A 16 ARG N . 30479 1 145 . 1 1 17 17 ASN H H 1 8.132 0.000 . . . . . . A 17 ASN H . 30479 1 146 . 1 1 17 17 ASN HA H 1 4.728 0.000 . . . . . . A 17 ASN HA . 30479 1 147 . 1 1 17 17 ASN HB2 H 1 2.983 0.001 . . . . . . A 17 ASN HB2 . 30479 1 148 . 1 1 17 17 ASN HB3 H 1 2.863 0.001 . . . . . . A 17 ASN HB3 . 30479 1 149 . 1 1 17 17 ASN HD21 H 1 7.766 0.000 . . . . . . A 17 ASN HD21 . 30479 1 150 . 1 1 17 17 ASN HD22 H 1 6.706 0.000 . . . . . . A 17 ASN HD22 . 30479 1 151 . 1 1 17 17 ASN CA C 13 55.163 0.000 . . . . . . A 17 ASN CA . 30479 1 152 . 1 1 17 17 ASN CB C 13 38.919 0.000 . . . . . . A 17 ASN CB . 30479 1 153 . 1 1 17 17 ASN N N 15 115.991 0.000 . . . . . . A 17 ASN N . 30479 1 154 . 1 1 18 18 GLY H H 1 7.694 0.001 . . . . . . A 18 GLY H . 30479 1 155 . 1 1 18 18 GLY HA2 H 1 4.057 0.001 . . . . . . A 18 GLY HA2 . 30479 1 156 . 1 1 18 18 GLY HA3 H 1 4.357 0.000 . . . . . . A 18 GLY HA3 . 30479 1 157 . 1 1 18 18 GLY CA C 13 45.875 0.000 . . . . . . A 18 GLY CA . 30479 1 158 . 1 1 18 18 GLY N N 15 106.357 0.000 . . . . . . A 18 GLY N . 30479 1 159 . 1 1 19 19 ASP H H 1 8.429 0.001 . . . . . . A 19 ASP H . 30479 1 160 . 1 1 19 19 ASP HA H 1 4.365 0.000 . . . . . . A 19 ASP HA . 30479 1 161 . 1 1 19 19 ASP HB2 H 1 2.883 0.001 . . . . . . A 19 ASP HB2 . 30479 1 162 . 1 1 19 19 ASP HB3 H 1 2.780 0.002 . . . . . . A 19 ASP HB3 . 30479 1 163 . 1 1 19 19 ASP CA C 13 57.556 0.000 . . . . . . A 19 ASP CA . 30479 1 164 . 1 1 19 19 ASP CB C 13 41.169 0.000 . . . . . . A 19 ASP CB . 30479 1 165 . 1 1 19 19 ASP N N 15 120.315 0.000 . . . . . . A 19 ASP N . 30479 1 166 . 1 1 20 20 CYS H H 1 8.246 0.002 . . . . . . A 20 CYS H . 30479 1 167 . 1 1 20 20 CYS HA H 1 4.259 0.000 . . . . . . A 20 CYS HA . 30479 1 168 . 1 1 20 20 CYS HB2 H 1 2.961 0.001 . . . . . . A 20 CYS HB2 . 30479 1 169 . 1 1 20 20 CYS HB3 H 1 2.898 0.002 . . . . . . A 20 CYS HB3 . 30479 1 170 . 1 1 20 20 CYS CA C 13 55.040 0.000 . . . . . . A 20 CYS CA . 30479 1 171 . 1 1 20 20 CYS CB C 13 38.041 0.006 . . . . . . A 20 CYS CB . 30479 1 172 . 1 1 20 20 CYS N N 15 112.361 0.000 . . . . . . A 20 CYS N . 30479 1 173 . 1 1 21 21 ASP H H 1 7.442 0.001 . . . . . . A 21 ASP H . 30479 1 174 . 1 1 21 21 ASP HA H 1 4.998 0.002 . . . . . . A 21 ASP HA . 30479 1 175 . 1 1 21 21 ASP HB2 H 1 3.017 0.001 . . . . . . A 21 ASP HB2 . 30479 1 176 . 1 1 21 21 ASP HB3 H 1 2.665 0.002 . . . . . . A 21 ASP HB3 . 30479 1 177 . 1 1 21 21 ASP CA C 13 52.060 0.000 . . . . . . A 21 ASP CA . 30479 1 178 . 1 1 21 21 ASP CB C 13 39.546 0.000 . . . . . . A 21 ASP CB . 30479 1 179 . 1 1 21 21 ASP N N 15 113.818 0.000 . . . . . . A 21 ASP N . 30479 1 180 . 1 1 22 22 ASN H H 1 7.200 0.001 . . . . . . A 22 ASN H . 30479 1 181 . 1 1 22 22 ASN HA H 1 4.842 0.002 . . . . . . A 22 ASN HA . 30479 1 182 . 1 1 22 22 ASN HB2 H 1 3.044 0.001 . . . . . . A 22 ASN HB2 . 30479 1 183 . 1 1 22 22 ASN HB3 H 1 2.910 0.001 . . . . . . A 22 ASN HB3 . 30479 1 184 . 1 1 22 22 ASN HD21 H 1 8.035 0.001 . . . . . . A 22 ASN HD21 . 30479 1 185 . 1 1 22 22 ASN HD22 H 1 7.158 0.002 . . . . . . A 22 ASN HD22 . 30479 1 186 . 1 1 22 22 ASN CA C 13 55.059 0.000 . . . . . . A 22 ASN CA . 30479 1 187 . 1 1 22 22 ASN CB C 13 39.567 0.016 . . . . . . A 22 ASN CB . 30479 1 188 . 1 1 23 23 ASP H H 1 9.424 0.001 . . . . . . A 23 ASP H . 30479 1 189 . 1 1 23 23 ASP HA H 1 4.418 0.000 . . . . . . A 23 ASP HA . 30479 1 190 . 1 1 23 23 ASP HB2 H 1 2.938 0.002 . . . . . . A 23 ASP HB2 . 30479 1 191 . 1 1 23 23 ASP HB3 H 1 2.938 0.002 . . . . . . A 23 ASP HB3 . 30479 1 192 . 1 1 23 23 ASP CA C 13 56.471 0.000 . . . . . . A 23 ASP CA . 30479 1 193 . 1 1 23 23 ASP CB C 13 33.848 0.000 . . . . . . A 23 ASP CB . 30479 1 194 . 1 1 23 23 ASP N N 15 124.273 0.000 . . . . . . A 23 ASP N . 30479 1 195 . 1 1 24 24 ASP H H 1 8.506 0.001 . . . . . . A 24 ASP H . 30479 1 196 . 1 1 24 24 ASP HA H 1 4.730 0.000 . . . . . . A 24 ASP HA . 30479 1 197 . 1 1 24 24 ASP HB2 H 1 2.920 0.001 . . . . . . A 24 ASP HB2 . 30479 1 198 . 1 1 24 24 ASP HB3 H 1 2.861 0.001 . . . . . . A 24 ASP HB3 . 30479 1 199 . 1 1 24 24 ASP CA C 13 53.216 0.000 . . . . . . A 24 ASP CA . 30479 1 200 . 1 1 24 24 ASP CB C 13 39.054 0.005 . . . . . . A 24 ASP CB . 30479 1 201 . 1 1 24 24 ASP N N 15 117.345 0.000 . . . . . . A 24 ASP N . 30479 1 202 . 1 1 25 25 LYS H H 1 8.057 0.001 . . . . . . A 25 LYS H . 30479 1 203 . 1 1 25 25 LYS HA H 1 4.793 0.006 . . . . . . A 25 LYS HA . 30479 1 204 . 1 1 25 25 LYS HB2 H 1 2.172 0.002 . . . . . . A 25 LYS HB2 . 30479 1 205 . 1 1 25 25 LYS HB3 H 1 2.113 0.001 . . . . . . A 25 LYS HB3 . 30479 1 206 . 1 1 25 25 LYS HG2 H 1 1.353 0.001 . . . . . . A 25 LYS HG2 . 30479 1 207 . 1 1 25 25 LYS HG3 H 1 1.353 0.001 . . . . . . A 25 LYS HG3 . 30479 1 208 . 1 1 25 25 LYS CB C 13 34.196 0.000 . . . . . . A 25 LYS CB . 30479 1 209 . 1 1 25 25 LYS CG C 13 25.174 0.000 . . . . . . A 25 LYS CG . 30479 1 210 . 1 1 25 25 LYS N N 15 117.663 0.000 . . . . . . A 25 LYS N . 30479 1 211 . 1 1 26 26 LEU H H 1 7.261 0.001 . . . . . . A 26 LEU H . 30479 1 212 . 1 1 26 26 LEU HA H 1 4.074 0.000 . . . . . . A 26 LEU HA . 30479 1 213 . 1 1 26 26 LEU HB2 H 1 1.728 0.001 . . . . . . A 26 LEU HB2 . 30479 1 214 . 1 1 26 26 LEU HB3 H 1 1.557 0.001 . . . . . . A 26 LEU HB3 . 30479 1 215 . 1 1 26 26 LEU HG H 1 1.549 0.001 . . . . . . A 26 LEU HG . 30479 1 216 . 1 1 26 26 LEU HD11 H 1 0.861 0.001 . . . . . . A 26 LEU HD11 . 30479 1 217 . 1 1 26 26 LEU HD12 H 1 0.861 0.001 . . . . . . A 26 LEU HD12 . 30479 1 218 . 1 1 26 26 LEU HD13 H 1 0.861 0.001 . . . . . . A 26 LEU HD13 . 30479 1 219 . 1 1 26 26 LEU HD21 H 1 0.836 0.001 . . . . . . A 26 LEU HD21 . 30479 1 220 . 1 1 26 26 LEU HD22 H 1 0.836 0.001 . . . . . . A 26 LEU HD22 . 30479 1 221 . 1 1 26 26 LEU HD23 H 1 0.836 0.001 . . . . . . A 26 LEU HD23 . 30479 1 222 . 1 1 26 26 LEU CA C 13 59.007 0.000 . . . . . . A 26 LEU CA . 30479 1 223 . 1 1 27 27 LEU H H 1 8.316 0.001 . . . . . . A 27 LEU H . 30479 1 224 . 1 1 27 27 LEU HA H 1 4.034 0.000 . . . . . . A 27 LEU HA . 30479 1 225 . 1 1 27 27 LEU HB2 H 1 1.725 0.001 . . . . . . A 27 LEU HB2 . 30479 1 226 . 1 1 27 27 LEU HB3 H 1 1.604 0.001 . . . . . . A 27 LEU HB3 . 30479 1 227 . 1 1 27 27 LEU HG H 1 1.518 0.002 . . . . . . A 27 LEU HG . 30479 1 228 . 1 1 27 27 LEU HD11 H 1 0.840 0.001 . . . . . . A 27 LEU HD11 . 30479 1 229 . 1 1 27 27 LEU HD12 H 1 0.840 0.001 . . . . . . A 27 LEU HD12 . 30479 1 230 . 1 1 27 27 LEU HD13 H 1 0.840 0.001 . . . . . . A 27 LEU HD13 . 30479 1 231 . 1 1 27 27 LEU HD21 H 1 0.903 0.001 . . . . . . A 27 LEU HD21 . 30479 1 232 . 1 1 27 27 LEU HD22 H 1 0.903 0.001 . . . . . . A 27 LEU HD22 . 30479 1 233 . 1 1 27 27 LEU HD23 H 1 0.903 0.001 . . . . . . A 27 LEU HD23 . 30479 1 234 . 1 1 27 27 LEU CA C 13 57.906 0.000 . . . . . . A 27 LEU CA . 30479 1 235 . 1 1 27 27 LEU N N 15 119.590 0.000 . . . . . . A 27 LEU N . 30479 1 236 . 1 1 28 28 GLU H H 1 7.986 0.001 . . . . . . A 28 GLU H . 30479 1 237 . 1 1 28 28 GLU HA H 1 4.093 0.000 . . . . . . A 28 GLU HA . 30479 1 238 . 1 1 28 28 GLU HB2 H 1 2.238 0.002 . . . . . . A 28 GLU HB2 . 30479 1 239 . 1 1 28 28 GLU HB3 H 1 2.192 0.001 . . . . . . A 28 GLU HB3 . 30479 1 240 . 1 1 28 28 GLU HG2 H 1 2.573 0.001 . . . . . . A 28 GLU HG2 . 30479 1 241 . 1 1 28 28 GLU HG3 H 1 2.426 0.001 . . . . . . A 28 GLU HG3 . 30479 1 242 . 1 1 28 28 GLU CA C 13 55.103 0.000 . . . . . . A 28 GLU CA . 30479 1 243 . 1 1 28 28 GLU CB C 13 28.263 0.000 . . . . . . A 28 GLU CB . 30479 1 244 . 1 1 28 28 GLU CG C 13 33.699 0.005 . . . . . . A 28 GLU CG . 30479 1 245 . 1 1 28 28 GLU N N 15 119.107 0.000 . . . . . . A 28 GLU N . 30479 1 246 . 1 1 29 29 MET H H 1 9.093 0.001 . . . . . . A 29 MET H . 30479 1 247 . 1 1 29 29 MET HA H 1 4.462 0.000 . . . . . . A 29 MET HA . 30479 1 248 . 1 1 29 29 MET HB2 H 1 2.432 0.001 . . . . . . A 29 MET HB2 . 30479 1 249 . 1 1 29 29 MET HB3 H 1 2.432 0.001 . . . . . . A 29 MET HB3 . 30479 1 250 . 1 1 29 29 MET HG2 H 1 2.913 0.004 . . . . . . A 29 MET HG2 . 30479 1 251 . 1 1 29 29 MET HG3 H 1 2.913 0.004 . . . . . . A 29 MET HG3 . 30479 1 252 . 1 1 29 29 MET HE1 H 1 2.154 0.000 . . . . . . A 29 MET HE1 . 30479 1 253 . 1 1 29 29 MET HE2 H 1 2.154 0.000 . . . . . . A 29 MET HE2 . 30479 1 254 . 1 1 29 29 MET HE3 H 1 2.154 0.000 . . . . . . A 29 MET HE3 . 30479 1 255 . 1 1 29 29 MET CA C 13 56.931 0.000 . . . . . . A 29 MET CA . 30479 1 256 . 1 1 29 29 MET CB C 13 34.804 0.008 . . . . . . A 29 MET CB . 30479 1 257 . 1 1 29 29 MET N N 15 118.565 0.000 . . . . . . A 29 MET N . 30479 1 258 . 1 1 30 30 GLY H H 1 8.455 0.001 . . . . . . A 30 GLY H . 30479 1 259 . 1 1 30 30 GLY HA2 H 1 3.623 0.001 . . . . . . A 30 GLY HA2 . 30479 1 260 . 1 1 30 30 GLY HA3 H 1 3.779 0.000 . . . . . . A 30 GLY HA3 . 30479 1 261 . 1 1 30 30 GLY CA C 13 46.630 0.000 . . . . . . A 30 GLY CA . 30479 1 262 . 1 1 30 30 GLY N N 15 106.596 0.000 . . . . . . A 30 GLY N . 30479 1 263 . 1 1 31 31 TYR H H 1 7.269 0.001 . . . . . . A 31 TYR H . 30479 1 264 . 1 1 31 31 TYR HA H 1 4.390 0.000 . . . . . . A 31 TYR HA . 30479 1 265 . 1 1 31 31 TYR HB2 H 1 2.800 0.001 . . . . . . A 31 TYR HB2 . 30479 1 266 . 1 1 31 31 TYR HB3 H 1 2.604 0.001 . . . . . . A 31 TYR HB3 . 30479 1 267 . 1 1 31 31 TYR HD1 H 1 6.274 0.003 . . . . . . A 31 TYR HD1 . 30479 1 268 . 1 1 31 31 TYR HD2 H 1 6.274 0.003 . . . . . . A 31 TYR HD2 . 30479 1 269 . 1 1 31 31 TYR HE1 H 1 6.545 0.001 . . . . . . A 31 TYR HE1 . 30479 1 270 . 1 1 31 31 TYR HE2 H 1 6.545 0.001 . . . . . . A 31 TYR HE2 . 30479 1 271 . 1 1 31 31 TYR CA C 13 56.282 0.000 . . . . . . A 31 TYR CA . 30479 1 272 . 1 1 32 32 TYR H H 1 8.370 0.001 . . . . . . A 32 TYR H . 30479 1 273 . 1 1 32 32 TYR HA H 1 4.199 0.000 . . . . . . A 32 TYR HA . 30479 1 274 . 1 1 32 32 TYR HB2 H 1 2.323 0.001 . . . . . . A 32 TYR HB2 . 30479 1 275 . 1 1 32 32 TYR HB3 H 1 2.122 0.001 . . . . . . A 32 TYR HB3 . 30479 1 276 . 1 1 32 32 TYR HD1 H 1 6.814 0.001 . . . . . . A 32 TYR HD1 . 30479 1 277 . 1 1 32 32 TYR HD2 H 1 6.814 0.001 . . . . . . A 32 TYR HD2 . 30479 1 278 . 1 1 32 32 TYR HE1 H 1 6.881 0.001 . . . . . . A 32 TYR HE1 . 30479 1 279 . 1 1 32 32 TYR HE2 H 1 6.881 0.001 . . . . . . A 32 TYR HE2 . 30479 1 280 . 1 1 32 32 TYR CA C 13 58.207 0.000 . . . . . . A 32 TYR CA . 30479 1 281 . 1 1 32 32 TYR N N 15 114.324 0.000 . . . . . . A 32 TYR N . 30479 1 282 . 1 1 33 33 CYS H H 1 8.285 0.000 . . . . . . A 33 CYS H . 30479 1 283 . 1 1 33 33 CYS HA H 1 5.857 0.000 . . . . . . A 33 CYS HA . 30479 1 284 . 1 1 33 33 CYS HB2 H 1 3.367 0.000 . . . . . . A 33 CYS HB2 . 30479 1 285 . 1 1 33 33 CYS HB3 H 1 3.033 0.001 . . . . . . A 33 CYS HB3 . 30479 1 286 . 1 1 33 33 CYS CA C 13 52.623 0.000 . . . . . . A 33 CYS CA . 30479 1 287 . 1 1 33 33 CYS CB C 13 42.350 0.000 . . . . . . A 33 CYS CB . 30479 1 288 . 1 1 33 33 CYS N N 15 114.740 0.000 . . . . . . A 33 CYS N . 30479 1 289 . 1 1 34 34 PRO HA H 1 4.131 0.000 . . . . . . A 34 PRO HA . 30479 1 290 . 1 1 34 34 PRO HB2 H 1 2.385 0.002 . . . . . . A 34 PRO HB2 . 30479 1 291 . 1 1 34 34 PRO HB3 H 1 2.076 0.001 . . . . . . A 34 PRO HB3 . 30479 1 292 . 1 1 34 34 PRO HG2 H 1 1.669 0.000 . . . . . . A 34 PRO HG2 . 30479 1 293 . 1 1 34 34 PRO HG3 H 1 2.121 0.002 . . . . . . A 34 PRO HG3 . 30479 1 294 . 1 1 34 34 PRO HD2 H 1 3.714 0.001 . . . . . . A 34 PRO HD2 . 30479 1 295 . 1 1 34 34 PRO HD3 H 1 3.318 0.001 . . . . . . A 34 PRO HD3 . 30479 1 296 . 1 1 34 34 PRO CA C 13 66.434 0.000 . . . . . . A 34 PRO CA . 30479 1 297 . 1 1 34 34 PRO CB C 13 30.852 0.000 . . . . . . A 34 PRO CB . 30479 1 298 . 1 1 34 34 PRO CG C 13 29.344 0.000 . . . . . . A 34 PRO CG . 30479 1 299 . 1 1 35 35 VAL H H 1 7.748 0.000 . . . . . . A 35 VAL H . 30479 1 300 . 1 1 35 35 VAL HA H 1 3.881 0.000 . . . . . . A 35 VAL HA . 30479 1 301 . 1 1 35 35 VAL HB H 1 2.001 0.000 . . . . . . A 35 VAL HB . 30479 1 302 . 1 1 35 35 VAL CA C 13 65.514 0.000 . . . . . . A 35 VAL CA . 30479 1 303 . 1 1 35 35 VAL CB C 13 31.334 0.000 . . . . . . A 35 VAL CB . 30479 1 304 . 1 1 35 35 VAL N N 15 119.222 0.000 . . . . . . A 35 VAL N . 30479 1 305 . 1 1 36 36 THR H H 1 9.399 0.000 . . . . . . A 36 THR H . 30479 1 306 . 1 1 36 36 THR HA H 1 3.931 0.000 . . . . . . A 36 THR HA . 30479 1 307 . 1 1 36 36 THR HB H 1 3.772 0.001 . . . . . . A 36 THR HB . 30479 1 308 . 1 1 36 36 THR HG21 H 1 1.097 0.002 . . . . . . A 36 THR HG21 . 30479 1 309 . 1 1 36 36 THR HG22 H 1 1.097 0.002 . . . . . . A 36 THR HG22 . 30479 1 310 . 1 1 36 36 THR HG23 H 1 1.097 0.002 . . . . . . A 36 THR HG23 . 30479 1 311 . 1 1 36 36 THR CA C 13 68.404 0.000 . . . . . . A 36 THR CA . 30479 1 312 . 1 1 36 36 THR CB C 13 68.404 0.000 . . . . . . A 36 THR CB . 30479 1 313 . 1 1 36 36 THR N N 15 122.743 0.000 . . . . . . A 36 THR N . 30479 1 314 . 1 1 37 37 CYS H H 1 8.199 0.001 . . . . . . A 37 CYS H . 30479 1 315 . 1 1 37 37 CYS HA H 1 4.678 0.000 . . . . . . A 37 CYS HA . 30479 1 316 . 1 1 37 37 CYS HB2 H 1 2.532 0.001 . . . . . . A 37 CYS HB2 . 30479 1 317 . 1 1 37 37 CYS HB3 H 1 1.929 0.002 . . . . . . A 37 CYS HB3 . 30479 1 318 . 1 1 37 37 CYS N N 15 111.474 0.000 . . . . . . A 37 CYS N . 30479 1 319 . 1 1 38 38 GLY H H 1 7.544 0.001 . . . . . . A 38 GLY H . 30479 1 320 . 1 1 38 38 GLY HA2 H 1 3.914 0.001 . . . . . . A 38 GLY HA2 . 30479 1 321 . 1 1 38 38 GLY HA3 H 1 3.982 0.000 . . . . . . A 38 GLY HA3 . 30479 1 322 . 1 1 38 38 GLY CA C 13 46.553 0.000 . . . . . . A 38 GLY CA . 30479 1 323 . 1 1 38 38 GLY N N 15 108.101 0.000 . . . . . . A 38 GLY N . 30479 1 324 . 1 1 39 39 PHE H H 1 8.675 0.001 . . . . . . A 39 PHE H . 30479 1 325 . 1 1 39 39 PHE HA H 1 4.846 0.000 . . . . . . A 39 PHE HA . 30479 1 326 . 1 1 39 39 PHE HB2 H 1 2.898 0.001 . . . . . . A 39 PHE HB2 . 30479 1 327 . 1 1 39 39 PHE HB3 H 1 3.499 0.001 . . . . . . A 39 PHE HB3 . 30479 1 328 . 1 1 39 39 PHE HD1 H 1 6.985 0.001 . . . . . . A 39 PHE HD1 . 30479 1 329 . 1 1 39 39 PHE HD2 H 1 6.985 0.001 . . . . . . A 39 PHE HD2 . 30479 1 330 . 1 1 39 39 PHE HE1 H 1 7.171 0.001 . . . . . . A 39 PHE HE1 . 30479 1 331 . 1 1 39 39 PHE HE2 H 1 7.171 0.001 . . . . . . A 39 PHE HE2 . 30479 1 332 . 1 1 39 39 PHE CA C 13 55.509 0.000 . . . . . . A 39 PHE CA . 30479 1 333 . 1 1 39 39 PHE N N 15 118.758 0.000 . . . . . . A 39 PHE N . 30479 1 334 . 1 1 40 40 CYS HA H 1 4.715 0.000 . . . . . . A 40 CYS HA . 30479 1 335 . 1 1 40 40 CYS HB2 H 1 3.280 0.001 . . . . . . A 40 CYS HB2 . 30479 1 336 . 1 1 40 40 CYS HB3 H 1 3.149 0.001 . . . . . . A 40 CYS HB3 . 30479 1 337 . 1 1 40 40 CYS CA C 13 55.484 0.000 . . . . . . A 40 CYS CA . 30479 1 338 . 1 1 40 40 CYS CB C 13 43.550 0.006 . . . . . . A 40 CYS CB . 30479 1 339 . 1 1 40 40 CYS N N 15 116.643 0.000 . . . . . . A 40 CYS N . 30479 1 340 . 1 1 41 41 NH2 HN1 H 1 7.989 0.001 . . . . . . A 41 NH2 HN1 . 30479 1 stop_ save_