data_53511 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53511 _Entry.Title ; solution NMR on charybdotoxin (CTX) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-01-22 _Entry.Accession_date 2026-01-22 _Entry.Last_release_date 2026-01-22 _Entry.Original_release_date 2026-01-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Swantje Mohr . . . 0009-0005-7876-8479 53511 2 Peter Schmieder . . . . 53511 3 Adam Lange . . . 0000-0002-7534-5973 53511 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53511 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 34 53511 '1H chemical shifts' 171 53511 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 2 . . 2026-08-26 2026-01-22 update BMRB 'update entry citation' 53511 1 . . 2026-08-21 2026-01-22 original author 'original release' 53511 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53511 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 42624849 _Citation.DOI 10.1038/s41467-026-76925-2 _Citation.Full_citation . _Citation.Title ; Atomic structure and plasticity of the CTX-MthK complex investigated by cryo-EM, NMR, and MD simulations ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 17 _Citation.Journal_issue 1 _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 8724 _Citation.Page_last 8724 _Citation.Year 2026 _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 Denis Qoraj . . . . 53511 1 2 Swantje Mohr . . . . 53511 1 3 Yessenbek Aldakul . K. . . 53511 1 4 Peter Schmieder . . . . 53511 1 5 Sascha Lange . . . . 53511 1 6 Thiemo Sprink . . . . 53511 1 7 Tillmann Utesch . . . . 53511 1 8 Daniel Roderer . . . . 53511 1 9 Shanshuang Chen . . . . 53511 1 10 Han Sun . . . . 53511 1 11 Adam Lange . . . . 53511 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53511 _Assembly.ID 1 _Assembly.Name charybdotoxin _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 charybdotoxin 1 $entity_1 . . yes native no no . . . 53511 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 28 28 SG . . . . . . . . . . . . 53511 1 2 disulfide single . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . . . 53511 1 3 disulfide single . 1 . 1 CYS 17 17 SG . 1 . 1 CYS 35 35 SG . . . . . . . . . . . . 53511 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53511 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XFTNVSCTTSKECWSVCQRL HNTSRGKCMNKKCRCYS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 37 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'X is pyroglutamate (PCA)' _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 . PCA . 53511 1 2 . PHE . 53511 1 3 . THR . 53511 1 4 . ASN . 53511 1 5 . VAL . 53511 1 6 . SER . 53511 1 7 . CYS . 53511 1 8 . THR . 53511 1 9 . THR . 53511 1 10 . SER . 53511 1 11 . LYS . 53511 1 12 . GLU . 53511 1 13 . CYS . 53511 1 14 . TRP . 53511 1 15 . SER . 53511 1 16 . VAL . 53511 1 17 . CYS . 53511 1 18 . GLN . 53511 1 19 . ARG . 53511 1 20 . LEU . 53511 1 21 . HIS . 53511 1 22 . ASN . 53511 1 23 . THR . 53511 1 24 . SER . 53511 1 25 . ARG . 53511 1 26 . GLY . 53511 1 27 . LYS . 53511 1 28 . CYS . 53511 1 29 . MET . 53511 1 30 . ASN . 53511 1 31 . LYS . 53511 1 32 . LYS . 53511 1 33 . CYS . 53511 1 34 . ARG . 53511 1 35 . CYS . 53511 1 36 . TYR . 53511 1 37 . SER . 53511 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 . PCA 1 1 53511 1 . PHE 2 2 53511 1 . THR 3 3 53511 1 . ASN 4 4 53511 1 . VAL 5 5 53511 1 . SER 6 6 53511 1 . CYS 7 7 53511 1 . THR 8 8 53511 1 . THR 9 9 53511 1 . SER 10 10 53511 1 . LYS 11 11 53511 1 . GLU 12 12 53511 1 . CYS 13 13 53511 1 . TRP 14 14 53511 1 . SER 15 15 53511 1 . VAL 16 16 53511 1 . CYS 17 17 53511 1 . GLN 18 18 53511 1 . ARG 19 19 53511 1 . LEU 20 20 53511 1 . HIS 21 21 53511 1 . ASN 22 22 53511 1 . THR 23 23 53511 1 . SER 24 24 53511 1 . ARG 25 25 53511 1 . GLY 26 26 53511 1 . LYS 27 27 53511 1 . CYS 28 28 53511 1 . MET 29 29 53511 1 . ASN 30 30 53511 1 . LYS 31 31 53511 1 . LYS 32 32 53511 1 . CYS 33 33 53511 1 . ARG 34 34 53511 1 . CYS 35 35 53511 1 . TYR 36 36 53511 1 . SER 37 37 53511 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 53511 _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 . 2899558 organism . 'Leiurus hebraeus' 'Leiurus hebraeus' . . Eukaryota Metazoa Leiurus hebraeus . . . . . . . . . . . . . 53511 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 53511 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli HMS174 . . plasmid . . pET28a . . . 53511 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PCA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PCA _Chem_comp.Entry_ID 53511 _Chem_comp.ID PCA _Chem_comp.Provenance PDB _Chem_comp.Name 'PYROGLUTAMIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PCA _Chem_comp.PDB_code PCA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces PCC _Chem_comp.One_letter_code Q _Chem_comp.Three_letter_code PCA _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID GLN _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 'C5 H7 N O3' _Chem_comp.Formula_weight 129.114 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _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 C1CC(=O)NC1C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 53511 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 53511 PCA InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 InChI InChI 1.03 53511 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 53511 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 53511 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 53511 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 53511 PCA 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 '(2S)-5-oxopyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 53511 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 53511 PCA 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 N N . . . . 38.821 . 57.719 . 67.990 . 0.713 0.531 -0.633 1 . 53511 PCA CA CA CA CA . C . . S 0 . . . 1 N N . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 53511 PCA CB CB CB CB . C . . N 0 . . . 1 N N . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 53511 PCA CG CG CG CG . C . . N 0 . . . 1 N N . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 53511 PCA CD CD CD CD . C . . N 0 . . . 1 N N . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 53511 PCA OE OE OE OE . O . . N 0 . . . 1 N N . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 53511 PCA C C C C . C . . N 0 . . . 1 N N . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 53511 PCA O O O O . O . . N 0 . . . 1 N N . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 53511 PCA OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 53511 PCA H H H HN . H . . N 0 . . . 1 N N . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 53511 PCA HA HA HA HA . H . . N 0 . . . 1 N N . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 53511 PCA HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 53511 PCA HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 53511 PCA HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 53511 PCA HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 53511 PCA HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 53511 PCA 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 CA N N 1 . 53511 PCA 2 . SING N CD N N 2 . 53511 PCA 3 . SING N H N N 3 . 53511 PCA 4 . SING CA CB N N 4 . 53511 PCA 5 . SING CA C N N 5 . 53511 PCA 6 . SING CA HA N N 6 . 53511 PCA 7 . SING CB CG N N 7 . 53511 PCA 8 . SING CB HB2 N N 8 . 53511 PCA 9 . SING CB HB3 N N 9 . 53511 PCA 10 . SING CG CD N N 10 . 53511 PCA 11 . SING CG HG2 N N 11 . 53511 PCA 12 . SING CG HG3 N N 12 . 53511 PCA 13 . DOUB CD OE N N 13 . 53511 PCA 14 . DOUB C O N N 14 . 53511 PCA 15 . SING C OXT N N 15 . 53511 PCA 16 . SING OXT HXT N N 16 . 53511 PCA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53511 _Sample.ID 1 _Sample.Name 'CTX in solution' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 charybdotoxin '[U-100% 15N]' . . 1 $entity_1 . . 0.75 0.5 1 mM . . . . 53511 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 53511 1 3 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 53511 1 4 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 53511 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 53511 1 6 beta-mercaptoethanol 'natural abundance' . . . . . . 1.4 . . mM . . . . 53511 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 53511 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'CTX in solution' _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 8 . pH 53511 1 pressure 1 . atm 53511 1 temperature 300 . K 53511 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53511 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 3.2.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53511 1 'data analysis' . 53511 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53511 _Software.ID 2 _Software.Type . _Software.Name TALOS+ _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'torsion angle calculation' . 53511 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53511 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53511 3 processing . 53511 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 53511 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 600 cryo' _NMR_spectrometer.Details 'Bruker 600 MHz spectrometer, equipped with a cryo probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53511 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53511 1 2 '3D 15N-separated NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53511 1 3 '3D 15N-separated TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53511 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 53511 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name CTX _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 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 53511 1 N 15 water protons . . . . ppm 4.7 internal indirect 0.101329118 . . . . . 53511 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 53511 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name CTX_15N _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-15N HSQC' . . . 53511 1 2 '3D 15N-separated NOESY' . . . 53511 1 3 '3D 15N-separated TOCSY' . . . 53511 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53511 1 3 $software_3 . . 53511 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 THR H H 1 8.062 0.002 . 1 . . . . . 3 THR H . 53511 1 2 . 1 . 1 3 3 THR HA H 1 4.967 . . 1 . . . . . 3 THR HA . 53511 1 3 . 1 . 1 3 3 THR HB H 1 4.404 . . 1 . . . . . 3 THR HB . 53511 1 4 . 1 . 1 3 3 THR HG21 H 1 1.306 0.000 . 1 . . . . . 3 THR MG . 53511 1 5 . 1 . 1 3 3 THR HG22 H 1 1.306 0.000 . 1 . . . . . 3 THR MG . 53511 1 6 . 1 . 1 3 3 THR HG23 H 1 1.306 0.000 . 1 . . . . . 3 THR MG . 53511 1 7 . 1 . 1 3 3 THR N N 15 113.324 0.000 . 1 . . . . . 3 THR N . 53511 1 8 . 1 . 1 4 4 ASN H H 1 8.600 0.006 . 1 . . . . . 4 ASN H . 53511 1 9 . 1 . 1 4 4 ASN N N 15 119.781 0.015 . 1 . . . . . 4 ASN N . 53511 1 10 . 1 . 1 5 5 VAL H H 1 8.304 0.003 . 1 . . . . . 5 VAL H . 53511 1 11 . 1 . 1 5 5 VAL HA H 1 4.025 0.000 . 1 . . . . . 5 VAL HA . 53511 1 12 . 1 . 1 5 5 VAL HB H 1 1.900 0.016 . 1 . . . . . 5 VAL HB . 53511 1 13 . 1 . 1 5 5 VAL HG11 H 1 1.071 0.012 . 2 . . . . . 5 VAL MG1 . 53511 1 14 . 1 . 1 5 5 VAL HG12 H 1 1.071 0.012 . 2 . . . . . 5 VAL MG1 . 53511 1 15 . 1 . 1 5 5 VAL HG13 H 1 1.071 0.012 . 2 . . . . . 5 VAL MG1 . 53511 1 16 . 1 . 1 5 5 VAL HG21 H 1 1.071 0.012 . 2 . . . . . 5 VAL MG2 . 53511 1 17 . 1 . 1 5 5 VAL HG22 H 1 1.071 0.012 . 2 . . . . . 5 VAL MG2 . 53511 1 18 . 1 . 1 5 5 VAL HG23 H 1 1.071 0.012 . 2 . . . . . 5 VAL MG2 . 53511 1 19 . 1 . 1 5 5 VAL N N 15 123.456 0.000 . 1 . . . . . 5 VAL N . 53511 1 20 . 1 . 1 6 6 SER H H 1 8.687 0.003 . 1 . . . . . 6 SER H . 53511 1 21 . 1 . 1 6 6 SER HA H 1 5.152 0.000 . 1 . . . . . 6 SER HA . 53511 1 22 . 1 . 1 6 6 SER HB2 H 1 4.008 0.001 . 2 . . . . . 6 SER HB2 . 53511 1 23 . 1 . 1 6 6 SER HB3 H 1 4.008 0.001 . 2 . . . . . 6 SER HB3 . 53511 1 24 . 1 . 1 6 6 SER N N 15 124.079 0.000 . 1 . . . . . 6 SER N . 53511 1 25 . 1 . 1 7 7 CYS H H 1 8.078 0.003 . 1 . . . . . 7 CYS H . 53511 1 26 . 1 . 1 7 7 CYS HA H 1 4.928 0.000 . 1 . . . . . 7 CYS HA . 53511 1 27 . 1 . 1 7 7 CYS HB2 H 1 3.178 0.017 . 1 . . . . . 7 CYS HB2 . 53511 1 28 . 1 . 1 7 7 CYS HB3 H 1 2.984 0.000 . 1 . . . . . 7 CYS HB3 . 53511 1 29 . 1 . 1 7 7 CYS N N 15 116.464 0.000 . 1 . . . . . 7 CYS N . 53511 1 30 . 1 . 1 8 8 THR H H 1 9.668 0.003 . 1 . . . . . 8 THR H . 53511 1 31 . 1 . 1 8 8 THR HA H 1 4.836 0.000 . 1 . . . . . 8 THR HA . 53511 1 32 . 1 . 1 8 8 THR HB H 1 4.525 . . 1 . . . . . 8 THR HB . 53511 1 33 . 1 . 1 8 8 THR HG21 H 1 1.289 0.000 . 1 . . . . . 8 THR MG . 53511 1 34 . 1 . 1 8 8 THR HG22 H 1 1.289 0.000 . 1 . . . . . 8 THR MG . 53511 1 35 . 1 . 1 8 8 THR HG23 H 1 1.289 0.000 . 1 . . . . . 8 THR MG . 53511 1 36 . 1 . 1 8 8 THR N N 15 112.466 0.006 . 1 . . . . . 8 THR N . 53511 1 37 . 1 . 1 9 9 THR H H 1 8.358 0.001 . 1 . . . . . 9 THR H . 53511 1 38 . 1 . 1 9 9 THR HA H 1 4.931 0.000 . 1 . . . . . 9 THR HA . 53511 1 39 . 1 . 1 9 9 THR HB H 1 4.513 . . 1 . . . . . 9 THR HB . 53511 1 40 . 1 . 1 9 9 THR HG21 H 1 1.289 0.000 . 1 . . . . . 9 THR MG . 53511 1 41 . 1 . 1 9 9 THR HG22 H 1 1.289 0.000 . 1 . . . . . 9 THR MG . 53511 1 42 . 1 . 1 9 9 THR HG23 H 1 1.289 0.000 . 1 . . . . . 9 THR MG . 53511 1 43 . 1 . 1 9 9 THR N N 15 114.145 0.002 . 1 . . . . . 9 THR N . 53511 1 44 . 1 . 1 10 10 SER H H 1 8.732 0.002 . 1 . . . . . 10 SER H . 53511 1 45 . 1 . 1 10 10 SER N N 15 123.524 0.007 . 1 . . . . . 10 SER N . 53511 1 46 . 1 . 1 12 12 GLU H H 1 7.367 0.003 . 1 . . . . . 12 GLU H . 53511 1 47 . 1 . 1 12 12 GLU HA H 1 4.143 0.003 . 1 . . . . . 12 GLU HA . 53511 1 48 . 1 . 1 12 12 GLU N N 15 117.397 0.000 . 1 . . . . . 12 GLU N . 53511 1 49 . 1 . 1 13 13 CYS H H 1 7.614 0.003 . 1 . . . . . 13 CYS H . 53511 1 50 . 1 . 1 13 13 CYS HA H 1 4.775 0.000 . 1 . . . . . 13 CYS HA . 53511 1 51 . 1 . 1 13 13 CYS HB2 H 1 3.039 0.000 . 1 . . . . . 13 CYS HB2 . 53511 1 52 . 1 . 1 13 13 CYS HB3 H 1 2.880 0.000 . 1 . . . . . 13 CYS HB3 . 53511 1 53 . 1 . 1 13 13 CYS N N 15 113.791 0.001 . 1 . . . . . 13 CYS N . 53511 1 54 . 1 . 1 14 14 TRP H H 1 7.872 0.003 . 1 . . . . . 14 TRP H . 53511 1 55 . 1 . 1 14 14 TRP HA H 1 4.606 0.000 . 1 . . . . . 14 TRP HA . 53511 1 56 . 1 . 1 14 14 TRP HB2 H 1 3.559 0.000 . 2 . . . . . 14 TRP HB2 . 53511 1 57 . 1 . 1 14 14 TRP HB3 H 1 3.559 0.000 . 2 . . . . . 14 TRP HB3 . 53511 1 58 . 1 . 1 14 14 TRP HE1 H 1 10.019 0.004 . 1 . . . . . 14 TRP HE1 . 53511 1 59 . 1 . 1 14 14 TRP N N 15 125.224 0.004 . 1 . . . . . 14 TRP N . 53511 1 60 . 1 . 1 14 14 TRP NE1 N 15 128.127 0.005 . 1 . . . . . 14 TRP NE1 . 53511 1 61 . 1 . 1 16 16 VAL H H 1 7.166 0.003 . 1 . . . . . 16 VAL H . 53511 1 62 . 1 . 1 16 16 VAL HA H 1 3.764 0.000 . 1 . . . . . 16 VAL HA . 53511 1 63 . 1 . 1 16 16 VAL HB H 1 2.231 0.005 . 1 . . . . . 16 VAL HB . 53511 1 64 . 1 . 1 16 16 VAL HG11 H 1 1.260 0.000 . 2 . . . . . 16 VAL MG1 . 53511 1 65 . 1 . 1 16 16 VAL HG12 H 1 1.260 0.000 . 2 . . . . . 16 VAL MG1 . 53511 1 66 . 1 . 1 16 16 VAL HG13 H 1 1.260 0.000 . 2 . . . . . 16 VAL MG1 . 53511 1 67 . 1 . 1 16 16 VAL HG21 H 1 1.026 0.000 . 2 . . . . . 16 VAL MG2 . 53511 1 68 . 1 . 1 16 16 VAL HG22 H 1 1.026 0.000 . 2 . . . . . 16 VAL MG2 . 53511 1 69 . 1 . 1 16 16 VAL HG23 H 1 1.026 0.000 . 2 . . . . . 16 VAL MG2 . 53511 1 70 . 1 . 1 16 16 VAL N N 15 123.030 0.002 . 1 . . . . . 16 VAL N . 53511 1 71 . 1 . 1 17 17 CYS H H 1 8.615 0.003 . 1 . . . . . 17 CYS H . 53511 1 72 . 1 . 1 17 17 CYS HA H 1 4.523 0.000 . 1 . . . . . 17 CYS HA . 53511 1 73 . 1 . 1 17 17 CYS HB2 H 1 3.111 0.022 . 2 . . . . . 17 CYS HB2 . 53511 1 74 . 1 . 1 17 17 CYS HB3 H 1 3.111 0.022 . 2 . . . . . 17 CYS HB3 . 53511 1 75 . 1 . 1 17 17 CYS N N 15 117.506 0.018 . 1 . . . . . 17 CYS N . 53511 1 76 . 1 . 1 18 18 GLN H H 1 8.058 0.003 . 1 . . . . . 18 GLN H . 53511 1 77 . 1 . 1 18 18 GLN HA H 1 3.887 0.007 . 1 . . . . . 18 GLN HA . 53511 1 78 . 1 . 1 18 18 GLN HB2 H 1 2.175 0.000 . 2 . . . . . 18 GLN HB2 . 53511 1 79 . 1 . 1 18 18 GLN HB3 H 1 2.175 0.000 . 2 . . . . . 18 GLN HB3 . 53511 1 80 . 1 . 1 18 18 GLN HG2 H 1 2.399 0.001 . 2 . . . . . 18 GLN HG2 . 53511 1 81 . 1 . 1 18 18 GLN HG3 H 1 2.399 0.001 . 2 . . . . . 18 GLN HG3 . 53511 1 82 . 1 . 1 18 18 GLN N N 15 124.414 0.018 . 1 . . . . . 18 GLN N . 53511 1 83 . 1 . 1 18 18 GLN NE2 N 15 111.521 0.003 . 1 . . . . . 18 GLN NE2 . 53511 1 84 . 1 . 1 19 19 ARG H H 1 7.827 0.004 . 1 . . . . . 19 ARG H . 53511 1 85 . 1 . 1 19 19 ARG HA H 1 4.214 . . 1 . . . . . 19 ARG HA . 53511 1 86 . 1 . 1 19 19 ARG HB2 H 1 2.032 0.006 . 2 . . . . . 19 ARG HB2 . 53511 1 87 . 1 . 1 19 19 ARG HB3 H 1 2.032 0.006 . 2 . . . . . 19 ARG HB3 . 53511 1 88 . 1 . 1 19 19 ARG HG2 H 1 1.766 . . 2 . . . . . 19 ARG HG2 . 53511 1 89 . 1 . 1 19 19 ARG HG3 H 1 1.766 . . 2 . . . . . 19 ARG HG3 . 53511 1 90 . 1 . 1 19 19 ARG HD2 H 1 3.324 . . 2 . . . . . 19 ARG HD2 . 53511 1 91 . 1 . 1 19 19 ARG HD3 H 1 3.324 . . 2 . . . . . 19 ARG HD3 . 53511 1 92 . 1 . 1 19 19 ARG N N 15 118.699 0.000 . 1 . . . . . 19 ARG N . 53511 1 93 . 1 . 1 20 20 LEU H H 1 8.477 0.004 . 1 . . . . . 20 LEU H . 53511 1 94 . 1 . 1 20 20 LEU HA H 1 4.210 0.002 . 1 . . . . . 20 LEU HA . 53511 1 95 . 1 . 1 20 20 LEU HB2 H 1 1.685 0.007 . 2 . . . . . 20 LEU HB2 . 53511 1 96 . 1 . 1 20 20 LEU HB3 H 1 1.685 0.007 . 2 . . . . . 20 LEU HB3 . 53511 1 97 . 1 . 1 20 20 LEU HD11 H 1 0.920 0.000 . 2 . . . . . 20 LEU MD1 . 53511 1 98 . 1 . 1 20 20 LEU HD12 H 1 0.920 0.000 . 2 . . . . . 20 LEU MD1 . 53511 1 99 . 1 . 1 20 20 LEU HD13 H 1 0.920 0.000 . 2 . . . . . 20 LEU MD1 . 53511 1 100 . 1 . 1 20 20 LEU HD21 H 1 0.920 0.000 . 2 . . . . . 20 LEU MD2 . 53511 1 101 . 1 . 1 20 20 LEU HD22 H 1 0.920 0.000 . 2 . . . . . 20 LEU MD2 . 53511 1 102 . 1 . 1 20 20 LEU HD23 H 1 0.920 0.000 . 2 . . . . . 20 LEU MD2 . 53511 1 103 . 1 . 1 20 20 LEU N N 15 116.303 0.001 . 1 . . . . . 20 LEU N . 53511 1 104 . 1 . 1 21 21 HIS H H 1 7.990 0.003 . 1 . . . . . 21 HIS H . 53511 1 105 . 1 . 1 21 21 HIS HA H 1 5.034 0.000 . 1 . . . . . 21 HIS HA . 53511 1 106 . 1 . 1 21 21 HIS HB2 H 1 2.753 0.000 . 1 . . . . . 21 HIS HB2 . 53511 1 107 . 1 . 1 21 21 HIS HB3 H 1 3.526 0.000 . 1 . . . . . 21 HIS HB3 . 53511 1 108 . 1 . 1 21 21 HIS N N 15 113.816 0.011 . 1 . . . . . 21 HIS N . 53511 1 109 . 1 . 1 22 22 ASN H H 1 7.863 0.004 . 1 . . . . . 22 ASN H . 53511 1 110 . 1 . 1 22 22 ASN HA H 1 4.819 0.000 . 1 . . . . . 22 ASN HA . 53511 1 111 . 1 . 1 22 22 ASN HB2 H 1 3.245 0.000 . 1 . . . . . 22 ASN HB2 . 53511 1 112 . 1 . 1 22 22 ASN HB3 H 1 2.776 0.007 . 1 . . . . . 22 ASN HB3 . 53511 1 113 . 1 . 1 22 22 ASN N N 15 116.883 0.000 . 1 . . . . . 22 ASN N . 53511 1 114 . 1 . 1 23 23 THR H H 1 7.463 0.007 . 1 . . . . . 23 THR H . 53511 1 115 . 1 . 1 23 23 THR HA H 1 4.861 0.000 . 1 . . . . . 23 THR HA . 53511 1 116 . 1 . 1 23 23 THR HB H 1 4.237 0.007 . 1 . . . . . 23 THR HB . 53511 1 117 . 1 . 1 23 23 THR HG21 H 1 1.113 0.000 . 1 . . . . . 23 THR MG . 53511 1 118 . 1 . 1 23 23 THR HG22 H 1 1.113 0.000 . 1 . . . . . 23 THR MG . 53511 1 119 . 1 . 1 23 23 THR HG23 H 1 1.113 0.000 . 1 . . . . . 23 THR MG . 53511 1 120 . 1 . 1 23 23 THR N N 15 110.978 0.010 . 1 . . . . . 23 THR N . 53511 1 121 . 1 . 1 24 24 SER H H 1 8.288 0.003 . 1 . . . . . 24 SER H . 53511 1 122 . 1 . 1 24 24 SER HA H 1 4.814 0.002 . 1 . . . . . 24 SER HA . 53511 1 123 . 1 . 1 24 24 SER HB2 H 1 3.883 0.007 . 2 . . . . . 24 SER HB2 . 53511 1 124 . 1 . 1 24 24 SER HB3 H 1 3.883 0.007 . 2 . . . . . 24 SER HB3 . 53511 1 125 . 1 . 1 24 24 SER N N 15 117.850 0.009 . 1 . . . . . 24 SER N . 53511 1 126 . 1 . 1 25 25 ARG H H 1 7.943 0.003 . 1 . . . . . 25 ARG H . 53511 1 127 . 1 . 1 25 25 ARG HA H 1 4.335 0.002 . 1 . . . . . 25 ARG HA . 53511 1 128 . 1 . 1 25 25 ARG HB2 H 1 1.890 0.000 . 2 . . . . . 25 ARG HB2 . 53511 1 129 . 1 . 1 25 25 ARG HB3 H 1 1.890 0.000 . 2 . . . . . 25 ARG HB3 . 53511 1 130 . 1 . 1 25 25 ARG HG2 H 1 1.562 0.000 . 2 . . . . . 25 ARG HG2 . 53511 1 131 . 1 . 1 25 25 ARG HG3 H 1 1.562 0.000 . 2 . . . . . 25 ARG HG3 . 53511 1 132 . 1 . 1 25 25 ARG HD2 H 1 3.086 0.000 . 2 . . . . . 25 ARG HD2 . 53511 1 133 . 1 . 1 25 25 ARG HD3 H 1 3.086 0.000 . 2 . . . . . 25 ARG HD3 . 53511 1 134 . 1 . 1 25 25 ARG N N 15 121.219 0.004 . 1 . . . . . 25 ARG N . 53511 1 135 . 1 . 1 26 26 GLY H H 1 7.624 0.007 . 1 . . . . . 26 GLY H . 53511 1 136 . 1 . 1 26 26 GLY HA2 H 1 3.859 0.001 . 1 . . . . . 26 GLY HA2 . 53511 1 137 . 1 . 1 26 26 GLY HA3 H 1 5.226 0.004 . 1 . . . . . 26 GLY HA3 . 53511 1 138 . 1 . 1 26 26 GLY N N 15 108.689 0.018 . 1 . . . . . 26 GLY N . 53511 1 139 . 1 . 1 27 27 LYS H H 1 9.372 0.006 . 1 . . . . . 27 LYS H . 53511 1 140 . 1 . 1 27 27 LYS HA H 1 4.851 0.000 . 1 . . . . . 27 LYS HA . 53511 1 141 . 1 . 1 27 27 LYS HB2 H 1 1.923 0.003 . 2 . . . . . 27 LYS HB2 . 53511 1 142 . 1 . 1 27 27 LYS HB3 H 1 1.923 0.003 . 2 . . . . . 27 LYS HB3 . 53511 1 143 . 1 . 1 27 27 LYS HG2 H 1 1.484 0.000 . 2 . . . . . 27 LYS HG2 . 53511 1 144 . 1 . 1 27 27 LYS HG3 H 1 1.484 0.000 . 2 . . . . . 27 LYS HG3 . 53511 1 145 . 1 . 1 27 27 LYS HE2 H 1 2.960 0.000 . 2 . . . . . 27 LYS HE2 . 53511 1 146 . 1 . 1 27 27 LYS HE3 H 1 2.960 0.000 . 2 . . . . . 27 LYS HE3 . 53511 1 147 . 1 . 1 27 27 LYS N N 15 118.639 0.006 . 1 . . . . . 27 LYS N . 53511 1 148 . 1 . 1 28 28 CYS H H 1 8.846 0.005 . 1 . . . . . 28 CYS H . 53511 1 149 . 1 . 1 28 28 CYS HA H 1 4.849 0.000 . 1 . . . . . 28 CYS HA . 53511 1 150 . 1 . 1 28 28 CYS HB2 H 1 2.757 0.000 . 2 . . . . . 28 CYS HB2 . 53511 1 151 . 1 . 1 28 28 CYS HB3 H 1 2.757 0.000 . 2 . . . . . 28 CYS HB3 . 53511 1 152 . 1 . 1 28 28 CYS N N 15 125.065 0.000 . 1 . . . . . 28 CYS N . 53511 1 153 . 1 . 1 29 29 MET H H 1 9.000 0.007 . 1 . . . . . 29 MET H . 53511 1 154 . 1 . 1 29 29 MET HA H 1 4.894 0.000 . 1 . . . . . 29 MET HA . 53511 1 155 . 1 . 1 29 29 MET HB2 H 1 2.202 0.000 . 1 . . . . . 29 MET HB2 . 53511 1 156 . 1 . 1 29 29 MET HB3 H 1 1.922 0.000 . 1 . . . . . 29 MET HB3 . 53511 1 157 . 1 . 1 29 29 MET HG2 H 1 2.552 0.000 . 2 . . . . . 29 MET HG2 . 53511 1 158 . 1 . 1 29 29 MET HG3 H 1 2.552 0.000 . 2 . . . . . 29 MET HG3 . 53511 1 159 . 1 . 1 29 29 MET N N 15 130.489 0.000 . 1 . . . . . 29 MET N . 53511 1 160 . 1 . 1 31 31 LYS H H 1 8.648 0.006 . 1 . . . . . 31 LYS H . 53511 1 161 . 1 . 1 31 31 LYS HA H 1 3.958 0.001 . 1 . . . . . 31 LYS HA . 53511 1 162 . 1 . 1 31 31 LYS HB2 H 1 2.269 0.005 . 2 . . . . . 31 LYS HB2 . 53511 1 163 . 1 . 1 31 31 LYS HB3 H 1 2.269 0.005 . 2 . . . . . 31 LYS HB3 . 53511 1 164 . 1 . 1 31 31 LYS HG2 H 1 1.466 0.000 . 2 . . . . . 31 LYS HG2 . 53511 1 165 . 1 . 1 31 31 LYS HG3 H 1 1.466 0.000 . 2 . . . . . 31 LYS HG3 . 53511 1 166 . 1 . 1 31 31 LYS HD2 H 1 1.820 0.000 . 2 . . . . . 31 LYS HD2 . 53511 1 167 . 1 . 1 31 31 LYS HD3 H 1 1.820 0.000 . 2 . . . . . 31 LYS HD3 . 53511 1 168 . 1 . 1 31 31 LYS HE2 H 1 3.112 0.000 . 2 . . . . . 31 LYS HE2 . 53511 1 169 . 1 . 1 31 31 LYS HE3 H 1 3.112 0.000 . 2 . . . . . 31 LYS HE3 . 53511 1 170 . 1 . 1 31 31 LYS N N 15 107.159 0.017 . 1 . . . . . 31 LYS N . 53511 1 171 . 1 . 1 32 32 LYS H H 1 7.750 0.007 . 1 . . . . . 32 LYS H . 53511 1 172 . 1 . 1 32 32 LYS HA H 1 5.398 0.000 . 1 . . . . . 32 LYS HA . 53511 1 173 . 1 . 1 32 32 LYS HB2 H 1 1.866 0.000 . 2 . . . . . 32 LYS HB2 . 53511 1 174 . 1 . 1 32 32 LYS HB3 H 1 1.866 0.000 . 2 . . . . . 32 LYS HB3 . 53511 1 175 . 1 . 1 32 32 LYS HG2 H 1 1.500 0.000 . 2 . . . . . 32 LYS HG2 . 53511 1 176 . 1 . 1 32 32 LYS HG3 H 1 1.500 0.000 . 2 . . . . . 32 LYS HG3 . 53511 1 177 . 1 . 1 32 32 LYS HE2 H 1 3.089 0.000 . 2 . . . . . 32 LYS HE2 . 53511 1 178 . 1 . 1 32 32 LYS HE3 H 1 3.089 0.000 . 2 . . . . . 32 LYS HE3 . 53511 1 179 . 1 . 1 32 32 LYS N N 15 119.323 0.009 . 1 . . . . . 32 LYS N . 53511 1 180 . 1 . 1 33 33 CYS H H 1 8.590 0.007 . 1 . . . . . 33 CYS H . 53511 1 181 . 1 . 1 33 33 CYS HA H 1 5.251 0.000 . 1 . . . . . 33 CYS HA . 53511 1 182 . 1 . 1 33 33 CYS HB2 H 1 2.676 0.000 . 1 . . . . . 33 CYS HB2 . 53511 1 183 . 1 . 1 33 33 CYS HB3 H 1 2.994 0.000 . 1 . . . . . 33 CYS HB3 . 53511 1 184 . 1 . 1 33 33 CYS N N 15 118.187 0.000 . 1 . . . . . 33 CYS N . 53511 1 185 . 1 . 1 34 34 ARG H H 1 9.675 0.012 . 1 . . . . . 34 ARG H . 53511 1 186 . 1 . 1 34 34 ARG HA H 1 4.990 0.000 . 1 . . . . . 34 ARG HA . 53511 1 187 . 1 . 1 34 34 ARG HB2 H 1 1.759 0.000 . 2 . . . . . 34 ARG HB2 . 53511 1 188 . 1 . 1 34 34 ARG HB3 H 1 1.759 0.000 . 2 . . . . . 34 ARG HB3 . 53511 1 189 . 1 . 1 34 34 ARG HG2 H 1 1.136 0.000 . 2 . . . . . 34 ARG HG2 . 53511 1 190 . 1 . 1 34 34 ARG HG3 H 1 1.136 0.000 . 2 . . . . . 34 ARG HG3 . 53511 1 191 . 1 . 1 34 34 ARG HD2 H 1 2.742 0.000 . 2 . . . . . 34 ARG HD2 . 53511 1 192 . 1 . 1 34 34 ARG HD3 H 1 2.742 0.000 . 2 . . . . . 34 ARG HD3 . 53511 1 193 . 1 . 1 34 34 ARG N N 15 126.940 0.000 . 1 . . . . . 34 ARG N . 53511 1 194 . 1 . 1 35 35 CYS H H 1 8.834 0.005 . 1 . . . . . 35 CYS H . 53511 1 195 . 1 . 1 35 35 CYS HA H 1 5.579 0.000 . 1 . . . . . 35 CYS HA . 53511 1 196 . 1 . 1 35 35 CYS HB2 H 1 2.516 0.000 . 1 . . . . . 35 CYS HB2 . 53511 1 197 . 1 . 1 35 35 CYS HB3 H 1 3.125 0.000 . 1 . . . . . 35 CYS HB3 . 53511 1 198 . 1 . 1 35 35 CYS N N 15 123.975 0.000 . 1 . . . . . 35 CYS N . 53511 1 199 . 1 . 1 36 36 TYR H H 1 8.381 0.003 . 1 . . . . . 36 TYR H . 53511 1 200 . 1 . 1 36 36 TYR HA H 1 4.906 0.000 . 1 . . . . . 36 TYR HA . 53511 1 201 . 1 . 1 36 36 TYR HB2 H 1 2.700 0.007 . 1 . . . . . 36 TYR HB2 . 53511 1 202 . 1 . 1 36 36 TYR HB3 H 1 3.122 0.011 . 1 . . . . . 36 TYR HB3 . 53511 1 203 . 1 . 1 36 36 TYR N N 15 122.789 0.001 . 1 . . . . . 36 TYR N . 53511 1 204 . 1 . 1 37 37 SER H H 1 8.230 0.006 . 1 . . . . . 37 SER H . 53511 1 205 . 1 . 1 37 37 SER N N 15 123.353 0.000 . 1 . . . . . 37 SER N . 53511 1 stop_ save_