data_19142 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19142 _Entry.Title ; Structure of a vertebrate toxin from the badge huntsman spider ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-04-04 _Entry.Accession_date 2013-04-04 _Entry.Last_release_date 2014-04-07 _Entry.Original_release_date 2014-04-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Andreas Brust . . . 19142 2 Irina Vetter . . . 19142 3 Mehdi Mobli . . . 19142 4 Glenn King . . . 19142 5 Bryan Fry . . . 19142 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19142 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID spider . 19142 toxin . 19142 venom . 19142 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19142 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 64 19142 '15N chemical shifts' 19 19142 '1H chemical shifts' 177 19142 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 . . 2014-04-07 2013-04-04 original author . 19142 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19142 _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 'Structure of a novel vertebrate toxin from the badge huntsman spider' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Andreas Brust . . . 19142 1 2 Irina Vetter . . . 19142 1 3 Mehdi Mobli . . . 19142 1 4 Glenn King . . . 19142 1 5 Bryan Fry . . . 19142 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19142 _Assembly.ID 1 _Assembly.Name 'vertebrate toxin from the badge huntsman spider' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _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 $AbTx A . yes native no no . . . 19142 1 2 CAMPHOR 2 $entity_CAM B . no native no no . . . 19142 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . 19142 1 2 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 17 17 SG . . . . . . . . . . 19142 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_AbTx _Entity.Sf_category entity _Entity.Sf_framecode AbTx _Entity.Entry_ID 19142 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name AbTx _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 ; IKSCETFIVACDGGKACREV KCKTIX ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 26 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2708.276 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2M6J . "Structure Of A Vertebrate Toxin From The Badge Huntsman Spider" . . . . . 96.15 26 100.00 100.00 6.05e-07 . . . . 19142 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ILE . 19142 1 2 . LYS . 19142 1 3 . SER . 19142 1 4 . CYS . 19142 1 5 . GLU . 19142 1 6 . THR . 19142 1 7 . PHE . 19142 1 8 . ILE . 19142 1 9 . VAL . 19142 1 10 . ALA . 19142 1 11 . CYS . 19142 1 12 . ASP . 19142 1 13 . GLY . 19142 1 14 . GLY . 19142 1 15 . LYS . 19142 1 16 . ALA . 19142 1 17 . CYS . 19142 1 18 . ARG . 19142 1 19 . GLU . 19142 1 20 . VAL . 19142 1 21 . LYS . 19142 1 22 . CYS . 19142 1 23 . LYS . 19142 1 24 . THR . 19142 1 25 . ILE . 19142 1 26 . NH2 . 19142 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 . ILE 1 1 19142 1 . LYS 2 2 19142 1 . SER 3 3 19142 1 . CYS 4 4 19142 1 . GLU 5 5 19142 1 . THR 6 6 19142 1 . PHE 7 7 19142 1 . ILE 8 8 19142 1 . VAL 9 9 19142 1 . ALA 10 10 19142 1 . CYS 11 11 19142 1 . ASP 12 12 19142 1 . GLY 13 13 19142 1 . GLY 14 14 19142 1 . LYS 15 15 19142 1 . ALA 16 16 19142 1 . CYS 17 17 19142 1 . ARG 18 18 19142 1 . GLU 19 19 19142 1 . VAL 20 20 19142 1 . LYS 21 21 19142 1 . CYS 22 22 19142 1 . LYS 23 23 19142 1 . THR 24 24 19142 1 . ILE 25 25 19142 1 . NH2 26 26 19142 1 stop_ save_ save_entity_CAM _Entity.Sf_category entity _Entity.Sf_framecode entity_CAM _Entity.Entry_ID 19142 _Entity.ID 2 _Entity.BMRB_code CAM _Entity.Name entity_CAM _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CAM _Entity.Nonpolymer_comp_label $chem_comp_CAM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 152.233 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID CAMPHOR BMRB 19142 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID CAMPHOR BMRB 19142 2 CAM 'Three letter code' 19142 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CAM $chem_comp_CAM 19142 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 CAM C1 19142 2 2 1 CAM C10 19142 2 3 1 CAM C2 19142 2 4 1 CAM C3 19142 2 5 1 CAM C4 19142 2 6 1 CAM C5 19142 2 7 1 CAM C6 19142 2 8 1 CAM C7 19142 2 9 1 CAM C8 19142 2 10 1 CAM C9 19142 2 11 1 CAM H101 19142 2 12 1 CAM H102 19142 2 13 1 CAM H103 19142 2 14 1 CAM H31 19142 2 15 1 CAM H32 19142 2 16 1 CAM H4 19142 2 17 1 CAM H51 19142 2 18 1 CAM H52 19142 2 19 1 CAM H61 19142 2 20 1 CAM H62 19142 2 21 1 CAM H81 19142 2 22 1 CAM H82 19142 2 23 1 CAM H83 19142 2 24 1 CAM H91 19142 2 25 1 CAM H92 19142 2 26 1 CAM H93 19142 2 27 1 CAM O 19142 2 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 19142 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $AbTx . 663572 organism . 'Neosparassus diana' 'badge huntsman spider' . . Eukaryota Metazoa Neosparassus diana . . . . . . . . . . . . . . . . . . . . . 19142 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 19142 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $AbTx . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19142 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CAM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CAM _Chem_comp.Entry_ID 19142 _Chem_comp.ID CAM _Chem_comp.Provenance PDB _Chem_comp.Name CAMPHOR _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CAM _Chem_comp.PDB_code CAM _Chem_comp.Ambiguous_flag no _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 CAM _Chem_comp.Number_atoms_all 27 _Chem_comp.Number_atoms_nh 11 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1 _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 'C10 H16 O' _Chem_comp.Formula_weight 152.233 _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 6CP4 _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 CC1(C2CCC1(C(=O)C2)C)C SMILES 'OpenEye OEToolkits' 1.5.0 19142 CAM CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2 SMILES_CANONICAL CACTVS 3.341 19142 CAM CC1(C)[CH]2CC[C]1(C)C(=O)C2 SMILES CACTVS 3.341 19142 CAM CC1([C@@H]2CC[C@]1(C(=O)C2)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19142 CAM DSSYKIVIOFKYAU-XCBNKYQSSA-N InChIKey InChI 1.03 19142 CAM InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1 InChI InChI 1.03 19142 CAM O=C1CC2CCC1(C)C2(C)C SMILES ACDLabs 10.04 19142 CAM 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 (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one 'SYSTEMATIC NAME' ACDLabs 10.04 19142 CAM (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-6-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19142 CAM 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 C1 C1 C1 C1 . C . . R 0 . . . 1 no no . . . . 7.555 . 7.626 . 14.568 . -0.525 0.535 -0.253 1 . 19142 CAM C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 9.049 . 7.681 . 14.338 . 0.171 -0.172 -1.422 2 . 19142 CAM O O O O . O . . N 0 . . . 1 no no . . . . 9.869 . 7.674 . 15.253 . -0.138 -0.138 -2.589 3 . 19142 CAM C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 9.410 . 7.829 . 12.905 . 1.332 -0.943 -0.781 4 . 19142 CAM C4 C4 C4 C4 . C . . R 0 . . . 1 no no . . . . 7.974 . 7.821 . 12.357 . 1.247 -0.603 0.738 5 . 19142 CAM C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 7.442 . 6.364 . 12.568 . 1.657 0.897 0.841 6 . 19142 CAM C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 7.071 . 6.245 . 14.075 . 0.484 1.663 0.186 7 . 19142 CAM C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 7.205 . 8.569 . 13.435 . -0.308 -0.491 0.912 8 . 19142 CAM C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 7.795 . 10.001 . 13.656 . -1.014 -1.822 0.645 9 . 19142 CAM C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 5.685 . 8.565 . 13.158 . -0.694 0.091 2.273 10 . 19142 CAM C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 7.146 . 8.136 . 15.934 . -1.967 0.988 -0.492 11 . 19142 CAM H31 H31 H31 1H3 . H . . N 0 . . . 1 no no . . . . 10.055 . 8.695 . 12.629 . 2.285 -0.589 -1.175 12 . 19142 CAM H32 H32 H32 2H3 . H . . N 0 . . . 1 no no . . . . 10.121 . 7.083 . 12.479 . 1.221 -2.013 -0.959 13 . 19142 CAM H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 7.896 . 8.199 . 11.310 . 1.763 -1.288 1.411 14 . 19142 CAM H51 H51 H51 1H5 . H . . N 0 . . . 1 no no . . . . 6.603 . 6.096 . 11.883 . 1.767 1.191 1.885 15 . 19142 CAM H52 H52 H52 2H5 . H . . N 0 . . . 1 no no . . . . 8.155 . 5.578 . 12.225 . 2.582 1.078 0.294 16 . 19142 CAM H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 7.485 . 5.360 . 14.612 . 0.022 2.338 0.906 17 . 19142 CAM H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 6.008 . 5.990 . 14.298 . 0.832 2.217 -0.685 18 . 19142 CAM H81 H81 H81 1H8 . H . . N 0 . . . 1 no no . . . . 7.537 . 10.695 . 12.822 . -0.748 -2.537 1.424 19 . 19142 CAM H82 H82 H82 2H8 . H . . N 0 . . . 1 no no . . . . 7.481 . 10.419 . 14.640 . -2.093 -1.668 0.647 20 . 19142 CAM H83 H83 H83 3H8 . H . . N 0 . . . 1 no no . . . . 8.896 . 9.962 . 13.823 . -0.704 -2.210 -0.324 21 . 19142 CAM H91 H91 H91 1H9 . H . . N 0 . . . 1 no no . . . . 5.427 . 9.259 . 12.324 . -0.426 -0.613 3.060 22 . 19142 CAM H92 H92 H92 2H9 . H . . N 0 . . . 1 no no . . . . 5.305 . 7.534 . 12.966 . -0.162 1.030 2.430 23 . 19142 CAM H93 H93 H93 3H9 . H . . N 0 . . . 1 no no . . . . 5.099 . 8.793 . 14.078 . -1.768 0.274 2.299 24 . 19142 CAM H101 H101 H101 1H10 . H . . N 0 . . . 0 no no . . . . 6.044 . 8.095 . 16.103 . -1.988 1.725 -1.295 25 . 19142 CAM H102 H102 H102 2H10 . H . . N 0 . . . 0 no no . . . . 7.692 . 7.594 . 16.740 . -2.576 0.128 -0.772 26 . 19142 CAM H103 H103 H103 3H10 . H . . N 0 . . . 0 no no . . . . 7.537 . 9.165 . 16.107 . -2.365 1.433 0.419 27 . 19142 CAM 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 C1 C2 no N 1 . 19142 CAM 2 . SING C1 C6 no N 2 . 19142 CAM 3 . SING C1 C7 no N 3 . 19142 CAM 4 . SING C1 C10 no N 4 . 19142 CAM 5 . DOUB C2 O no N 5 . 19142 CAM 6 . SING C2 C3 no N 6 . 19142 CAM 7 . SING C3 C4 no N 7 . 19142 CAM 8 . SING C3 H31 no N 8 . 19142 CAM 9 . SING C3 H32 no N 9 . 19142 CAM 10 . SING C4 C5 no N 10 . 19142 CAM 11 . SING C4 C7 no N 11 . 19142 CAM 12 . SING C4 H4 no N 12 . 19142 CAM 13 . SING C5 C6 no N 13 . 19142 CAM 14 . SING C5 H51 no N 14 . 19142 CAM 15 . SING C5 H52 no N 15 . 19142 CAM 16 . SING C6 H61 no N 16 . 19142 CAM 17 . SING C6 H62 no N 17 . 19142 CAM 18 . SING C7 C8 no N 18 . 19142 CAM 19 . SING C7 C9 no N 19 . 19142 CAM 20 . SING C8 H81 no N 20 . 19142 CAM 21 . SING C8 H82 no N 21 . 19142 CAM 22 . SING C8 H83 no N 22 . 19142 CAM 23 . SING C9 H91 no N 23 . 19142 CAM 24 . SING C9 H92 no N 24 . 19142 CAM 25 . SING C9 H93 no N 25 . 19142 CAM 26 . SING C10 H101 no N 26 . 19142 CAM 27 . SING C10 H102 no N 27 . 19142 CAM 28 . SING C10 H103 no N 28 . 19142 CAM stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 19142 _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.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 19142 NH2 N SMILES ACDLabs 10.04 19142 NH2 [NH2] SMILES CACTVS 3.341 19142 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 19142 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 19142 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19142 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 19142 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 19142 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19142 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 . 19142 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 19142 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 19142 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 . 19142 NH2 2 . SING N HN2 no N 2 . 19142 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19142 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 AbTx 'natural abundance' . . 1 $AbTx . . 1 . . mM . . . . 19142 1 2 CAMPHOR 'natural abundance' . . 2 $entity_CAM . . 1 . . mM . . . . 19142 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 19142 _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 6.0 . pH 19142 1 pressure 1 . atm 19142 1 temperature 298 . K 19142 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19142 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19142 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 900 . . . 19142 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 19142 _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-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19142 1 2 '2D 1H-13C HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19142 1 3 '2D 1H-1H TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19142 1 4 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19142 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 19142 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19142 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19142 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19142 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19142 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19142 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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' . . . 19142 1 3 '2D 1H-1H TOCSY' . . . 19142 1 4 '2D 1H-1H NOESY' . . . 19142 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ILE HA H 1 3.885 0.02 . 1 . . . A 1 ILE HA . 19142 1 2 . 1 1 1 1 ILE HB H 1 1.968 0.02 . 1 . . . A 1 ILE HB . 19142 1 3 . 1 1 1 1 ILE HG12 H 1 1.501 0.02 . 2 . . . A 1 ILE HG12 . 19142 1 4 . 1 1 1 1 ILE HG13 H 1 1.222 0.02 . 2 . . . A 1 ILE HG13 . 19142 1 5 . 1 1 1 1 ILE HG21 H 1 0.991 0.02 . 1 . . . A 1 ILE HG21 . 19142 1 6 . 1 1 1 1 ILE HG22 H 1 0.991 0.02 . 1 . . . A 1 ILE HG22 . 19142 1 7 . 1 1 1 1 ILE HG23 H 1 0.991 0.02 . 1 . . . A 1 ILE HG23 . 19142 1 8 . 1 1 1 1 ILE HD11 H 1 0.927 0.02 . 1 . . . A 1 ILE HD11 . 19142 1 9 . 1 1 1 1 ILE HD12 H 1 0.927 0.02 . 1 . . . A 1 ILE HD12 . 19142 1 10 . 1 1 1 1 ILE HD13 H 1 0.927 0.02 . 1 . . . A 1 ILE HD13 . 19142 1 11 . 1 1 1 1 ILE CA C 13 60.564 0.3 . 1 . . . A 1 ILE CA . 19142 1 12 . 1 1 1 1 ILE CB C 13 39.308 0.3 . 1 . . . A 1 ILE CB . 19142 1 13 . 1 1 1 1 ILE CG1 C 13 26.728 0.3 . 1 . . . A 1 ILE CG1 . 19142 1 14 . 1 1 1 1 ILE CG2 C 13 16.939 0.3 . 1 . . . A 1 ILE CG2 . 19142 1 15 . 1 1 1 1 ILE CD1 C 13 13.211 0.3 . 1 . . . A 1 ILE CD1 . 19142 1 16 . 1 1 2 2 LYS H H 1 8.713 0.02 . 1 . . . A 2 LYS H . 19142 1 17 . 1 1 2 2 LYS HA H 1 4.739 0.02 . 1 . . . A 2 LYS HA . 19142 1 18 . 1 1 2 2 LYS HB2 H 1 1.739 0.02 . 1 . . . A 2 LYS HB2 . 19142 1 19 . 1 1 2 2 LYS HB3 H 1 1.739 0.02 . 1 . . . A 2 LYS HB3 . 19142 1 20 . 1 1 2 2 LYS HG2 H 1 1.411 0.02 . 2 . . . A 2 LYS HG2 . 19142 1 21 . 1 1 2 2 LYS HG3 H 1 1.353 0.02 . 2 . . . A 2 LYS HG3 . 19142 1 22 . 1 1 2 2 LYS HD2 H 1 1.612 0.02 . 1 . . . A 2 LYS HD2 . 19142 1 23 . 1 1 2 2 LYS HD3 H 1 1.612 0.02 . 1 . . . A 2 LYS HD3 . 19142 1 24 . 1 1 2 2 LYS HE2 H 1 2.935 0.02 . 1 . . . A 2 LYS HE2 . 19142 1 25 . 1 1 2 2 LYS HE3 H 1 2.935 0.02 . 1 . . . A 2 LYS HE3 . 19142 1 26 . 1 1 2 2 LYS CB C 13 34.071 0.3 . 1 . . . A 2 LYS CB . 19142 1 27 . 1 1 2 2 LYS CG C 13 24.854 0.3 . 1 . . . A 2 LYS CG . 19142 1 28 . 1 1 2 2 LYS CD C 13 29.460 0.3 . 1 . . . A 2 LYS CD . 19142 1 29 . 1 1 3 3 SER H H 1 8.714 0.02 . 1 . . . A 3 SER H . 19142 1 30 . 1 1 3 3 SER HA H 1 4.634 0.02 . 1 . . . A 3 SER HA . 19142 1 31 . 1 1 3 3 SER HB2 H 1 3.791 0.02 . 1 . . . A 3 SER HB2 . 19142 1 32 . 1 1 3 3 SER HB3 H 1 3.791 0.02 . 1 . . . A 3 SER HB3 . 19142 1 33 . 1 1 3 3 SER CB C 13 64.237 0.3 . 1 . . . A 3 SER CB . 19142 1 34 . 1 1 3 3 SER N N 15 119.185 0.2 . 1 . . . A 3 SER N . 19142 1 35 . 1 1 4 4 CYS H H 1 8.709 0.02 . 1 . . . A 4 CYS H . 19142 1 36 . 1 1 4 4 CYS HA H 1 5.304 0.02 . 1 . . . A 4 CYS HA . 19142 1 37 . 1 1 4 4 CYS HB2 H 1 3.007 0.02 . 2 . . . A 4 CYS HB2 . 19142 1 38 . 1 1 4 4 CYS HB3 H 1 2.785 0.02 . 2 . . . A 4 CYS HB3 . 19142 1 39 . 1 1 4 4 CYS CB C 13 42.045 0.3 . 1 . . . A 4 CYS CB . 19142 1 40 . 1 1 4 4 CYS N N 15 123.655 0.2 . 1 . . . A 4 CYS N . 19142 1 41 . 1 1 5 5 GLU H H 1 8.754 0.02 . 1 . . . A 5 GLU H . 19142 1 42 . 1 1 5 5 GLU HA H 1 4.530 0.02 . 1 . . . A 5 GLU HA . 19142 1 43 . 1 1 5 5 GLU HB2 H 1 1.916 0.02 . 1 . . . A 5 GLU HB2 . 19142 1 44 . 1 1 5 5 GLU HB3 H 1 1.916 0.02 . 1 . . . A 5 GLU HB3 . 19142 1 45 . 1 1 5 5 GLU HG2 H 1 2.233 0.02 . 2 . . . A 5 GLU HG2 . 19142 1 46 . 1 1 5 5 GLU HG3 H 1 2.149 0.02 . 2 . . . A 5 GLU HG3 . 19142 1 47 . 1 1 5 5 GLU CB C 13 32.354 0.3 . 1 . . . A 5 GLU CB . 19142 1 48 . 1 1 5 5 GLU CG C 13 34.808 0.3 . 1 . . . A 5 GLU CG . 19142 1 49 . 1 1 5 5 GLU N N 15 122.846 0.2 . 1 . . . A 5 GLU N . 19142 1 50 . 1 1 6 6 THR H H 1 8.314 0.02 . 1 . . . A 6 THR H . 19142 1 51 . 1 1 6 6 THR HA H 1 4.837 0.02 . 1 . . . A 6 THR HA . 19142 1 52 . 1 1 6 6 THR HB H 1 3.914 0.02 . 1 . . . A 6 THR HB . 19142 1 53 . 1 1 6 6 THR HG21 H 1 1.060 0.02 . 1 . . . A 6 THR HG21 . 19142 1 54 . 1 1 6 6 THR HG22 H 1 1.060 0.02 . 1 . . . A 6 THR HG22 . 19142 1 55 . 1 1 6 6 THR HG23 H 1 1.060 0.02 . 1 . . . A 6 THR HG23 . 19142 1 56 . 1 1 6 6 THR CB C 13 69.935 0.3 . 1 . . . A 6 THR CB . 19142 1 57 . 1 1 6 6 THR CG2 C 13 21.794 0.3 . 1 . . . A 6 THR CG2 . 19142 1 58 . 1 1 6 6 THR N N 15 117.072 0.2 . 1 . . . A 6 THR N . 19142 1 59 . 1 1 7 7 PHE H H 1 9.018 0.02 . 1 . . . A 7 PHE H . 19142 1 60 . 1 1 7 7 PHE HA H 1 4.798 0.02 . 1 . . . A 7 PHE HA . 19142 1 61 . 1 1 7 7 PHE HB2 H 1 3.075 0.02 . 2 . . . A 7 PHE HB2 . 19142 1 62 . 1 1 7 7 PHE HB3 H 1 2.844 0.02 . 2 . . . A 7 PHE HB3 . 19142 1 63 . 1 1 7 7 PHE HD1 H 1 7.164 0.02 . 1 . . . A 7 PHE HD1 . 19142 1 64 . 1 1 7 7 PHE HD2 H 1 7.164 0.02 . 1 . . . A 7 PHE HD2 . 19142 1 65 . 1 1 7 7 PHE HE1 H 1 7.246 0.02 . 1 . . . A 7 PHE HE1 . 19142 1 66 . 1 1 7 7 PHE HE2 H 1 7.246 0.02 . 1 . . . A 7 PHE HE2 . 19142 1 67 . 1 1 7 7 PHE HZ H 1 7.216 0.02 . 1 . . . A 7 PHE HZ . 19142 1 68 . 1 1 7 7 PHE CB C 13 41.581 0.3 . 1 . . . A 7 PHE CB . 19142 1 69 . 1 1 7 7 PHE CD1 C 13 132.039 0.3 . 1 . . . A 7 PHE CD1 . 19142 1 70 . 1 1 7 7 PHE CD2 C 13 132.039 0.3 . 1 . . . A 7 PHE CD2 . 19142 1 71 . 1 1 7 7 PHE CE1 C 13 131.297 0.3 . 1 . . . A 7 PHE CE1 . 19142 1 72 . 1 1 7 7 PHE CE2 C 13 131.297 0.3 . 1 . . . A 7 PHE CE2 . 19142 1 73 . 1 1 7 7 PHE CZ C 13 129.735 0.3 . 1 . . . A 7 PHE CZ . 19142 1 74 . 1 1 8 8 ILE H H 1 8.542 0.02 . 1 . . . A 8 ILE H . 19142 1 75 . 1 1 8 8 ILE HA H 1 4.694 0.02 . 1 . . . A 8 ILE HA . 19142 1 76 . 1 1 8 8 ILE HB H 1 1.811 0.02 . 1 . . . A 8 ILE HB . 19142 1 77 . 1 1 8 8 ILE HG12 H 1 1.481 0.02 . 2 . . . A 8 ILE HG12 . 19142 1 78 . 1 1 8 8 ILE HG13 H 1 1.152 0.02 . 2 . . . A 8 ILE HG13 . 19142 1 79 . 1 1 8 8 ILE HG21 H 1 0.815 0.02 . 1 . . . A 8 ILE HG21 . 19142 1 80 . 1 1 8 8 ILE HG22 H 1 0.815 0.02 . 1 . . . A 8 ILE HG22 . 19142 1 81 . 1 1 8 8 ILE HG23 H 1 0.815 0.02 . 1 . . . A 8 ILE HG23 . 19142 1 82 . 1 1 8 8 ILE HD11 H 1 0.770 0.02 . 1 . . . A 8 ILE HD11 . 19142 1 83 . 1 1 8 8 ILE HD12 H 1 0.770 0.02 . 1 . . . A 8 ILE HD12 . 19142 1 84 . 1 1 8 8 ILE HD13 H 1 0.770 0.02 . 1 . . . A 8 ILE HD13 . 19142 1 85 . 1 1 8 8 ILE CB C 13 37.983 0.3 . 1 . . . A 8 ILE CB . 19142 1 86 . 1 1 8 8 ILE CG1 C 13 27.511 0.3 . 1 . . . A 8 ILE CG1 . 19142 1 87 . 1 1 8 8 ILE CG2 C 13 17.959 0.3 . 1 . . . A 8 ILE CG2 . 19142 1 88 . 1 1 8 8 ILE CD1 C 13 12.112 0.3 . 1 . . . A 8 ILE CD1 . 19142 1 89 . 1 1 8 8 ILE N N 15 121.914 0.2 . 1 . . . A 8 ILE N . 19142 1 90 . 1 1 9 9 VAL H H 1 8.714 0.02 . 1 . . . A 9 VAL H . 19142 1 91 . 1 1 9 9 VAL HA H 1 4.555 0.02 . 1 . . . A 9 VAL HA . 19142 1 92 . 1 1 9 9 VAL HB H 1 2.100 0.02 . 1 . . . A 9 VAL HB . 19142 1 93 . 1 1 9 9 VAL HG11 H 1 0.877 0.02 . 2 . . . A 9 VAL HG11 . 19142 1 94 . 1 1 9 9 VAL HG12 H 1 0.877 0.02 . 2 . . . A 9 VAL HG12 . 19142 1 95 . 1 1 9 9 VAL HG13 H 1 0.877 0.02 . 2 . . . A 9 VAL HG13 . 19142 1 96 . 1 1 9 9 VAL HG21 H 1 0.809 0.02 . 2 . . . A 9 VAL HG21 . 19142 1 97 . 1 1 9 9 VAL HG22 H 1 0.809 0.02 . 2 . . . A 9 VAL HG22 . 19142 1 98 . 1 1 9 9 VAL HG23 H 1 0.809 0.02 . 2 . . . A 9 VAL HG23 . 19142 1 99 . 1 1 9 9 VAL CB C 13 35.122 0.3 . 1 . . . A 9 VAL CB . 19142 1 100 . 1 1 9 9 VAL CG1 C 13 21.418 0.3 . 1 . . . A 9 VAL CG1 . 19142 1 101 . 1 1 9 9 VAL CG2 C 13 19.765 0.3 . 1 . . . A 9 VAL CG2 . 19142 1 102 . 1 1 9 9 VAL N N 15 125.551 0.2 . 1 . . . A 9 VAL N . 19142 1 103 . 1 1 10 10 ALA H H 1 8.405 0.02 . 1 . . . A 10 ALA H . 19142 1 104 . 1 1 10 10 ALA HA H 1 4.646 0.02 . 1 . . . A 10 ALA HA . 19142 1 105 . 1 1 10 10 ALA HB1 H 1 1.353 0.02 . 1 . . . A 10 ALA HB1 . 19142 1 106 . 1 1 10 10 ALA HB2 H 1 1.353 0.02 . 1 . . . A 10 ALA HB2 . 19142 1 107 . 1 1 10 10 ALA HB3 H 1 1.353 0.02 . 1 . . . A 10 ALA HB3 . 19142 1 108 . 1 1 10 10 ALA CB C 13 18.917 0.3 . 1 . . . A 10 ALA CB . 19142 1 109 . 1 1 10 10 ALA N N 15 126.210 0.2 . 1 . . . A 10 ALA N . 19142 1 110 . 1 1 11 11 CYS H H 1 8.599 0.02 . 1 . . . A 11 CYS H . 19142 1 111 . 1 1 11 11 CYS HA H 1 4.930 0.02 . 1 . . . A 11 CYS HA . 19142 1 112 . 1 1 11 11 CYS HB2 H 1 3.188 0.02 . 1 . . . A 11 CYS HB2 . 19142 1 113 . 1 1 11 11 CYS HB3 H 1 3.188 0.02 . 1 . . . A 11 CYS HB3 . 19142 1 114 . 1 1 11 11 CYS CB C 13 42.835 0.3 . 1 . . . A 11 CYS CB . 19142 1 115 . 1 1 11 11 CYS N N 15 120.017 0.2 . 1 . . . A 11 CYS N . 19142 1 116 . 1 1 12 12 ASP H H 1 8.649 0.02 . 1 . . . A 12 ASP H . 19142 1 117 . 1 1 12 12 ASP HA H 1 4.450 0.02 . 1 . . . A 12 ASP HA . 19142 1 118 . 1 1 12 12 ASP HB2 H 1 2.808 0.02 . 2 . . . A 12 ASP HB2 . 19142 1 119 . 1 1 12 12 ASP HB3 H 1 2.663 0.02 . 2 . . . A 12 ASP HB3 . 19142 1 120 . 1 1 12 12 ASP CA C 13 54.846 0.3 . 1 . . . A 12 ASP CA . 19142 1 121 . 1 1 12 12 ASP CB C 13 39.776 0.3 . 1 . . . A 12 ASP CB . 19142 1 122 . 1 1 12 12 ASP N N 15 119.719 0.2 . 1 . . . A 12 ASP N . 19142 1 123 . 1 1 13 13 GLY H H 1 8.546 0.02 . 1 . . . A 13 GLY H . 19142 1 124 . 1 1 13 13 GLY HA2 H 1 4.026 0.02 . 2 . . . A 13 GLY HA2 . 19142 1 125 . 1 1 13 13 GLY HA3 H 1 3.793 0.02 . 2 . . . A 13 GLY HA3 . 19142 1 126 . 1 1 13 13 GLY CA C 13 46.260 0.3 . 1 . . . A 13 GLY CA . 19142 1 127 . 1 1 13 13 GLY N N 15 107.940 0.2 . 1 . . . A 13 GLY N . 19142 1 128 . 1 1 14 14 GLY H H 1 8.171 0.02 . 1 . . . A 14 GLY H . 19142 1 129 . 1 1 14 14 GLY HA2 H 1 4.119 0.02 . 2 . . . A 14 GLY HA2 . 19142 1 130 . 1 1 14 14 GLY HA3 H 1 3.802 0.02 . 2 . . . A 14 GLY HA3 . 19142 1 131 . 1 1 14 14 GLY CA C 13 45.480 0.3 . 1 . . . A 14 GLY CA . 19142 1 132 . 1 1 14 14 GLY N N 15 108.342 0.2 . 1 . . . A 14 GLY N . 19142 1 133 . 1 1 15 15 LYS H H 1 7.709 0.02 . 1 . . . A 15 LYS H . 19142 1 134 . 1 1 15 15 LYS HA H 1 4.378 0.02 . 1 . . . A 15 LYS HA . 19142 1 135 . 1 1 15 15 LYS HB2 H 1 1.871 0.02 . 2 . . . A 15 LYS HB2 . 19142 1 136 . 1 1 15 15 LYS HB3 H 1 1.836 0.02 . 2 . . . A 15 LYS HB3 . 19142 1 137 . 1 1 15 15 LYS HG2 H 1 1.477 0.02 . 2 . . . A 15 LYS HG2 . 19142 1 138 . 1 1 15 15 LYS HG3 H 1 1.395 0.02 . 2 . . . A 15 LYS HG3 . 19142 1 139 . 1 1 15 15 LYS HD2 H 1 1.696 0.02 . 1 . . . A 15 LYS HD2 . 19142 1 140 . 1 1 15 15 LYS HD3 H 1 1.696 0.02 . 1 . . . A 15 LYS HD3 . 19142 1 141 . 1 1 15 15 LYS HE2 H 1 3.015 0.02 . 1 . . . A 15 LYS HE2 . 19142 1 142 . 1 1 15 15 LYS HE3 H 1 3.015 0.02 . 1 . . . A 15 LYS HE3 . 19142 1 143 . 1 1 15 15 LYS HZ1 H 1 7.520 0.02 . 1 . . . A 15 LYS HZ1 . 19142 1 144 . 1 1 15 15 LYS HZ2 H 1 7.520 0.02 . 1 . . . A 15 LYS HZ2 . 19142 1 145 . 1 1 15 15 LYS HZ3 H 1 7.520 0.02 . 1 . . . A 15 LYS HZ3 . 19142 1 146 . 1 1 15 15 LYS CA C 13 55.874 0.3 . 1 . . . A 15 LYS CA . 19142 1 147 . 1 1 15 15 LYS CB C 13 33.597 0.3 . 1 . . . A 15 LYS CB . 19142 1 148 . 1 1 15 15 LYS CG C 13 25.159 0.3 . 1 . . . A 15 LYS CG . 19142 1 149 . 1 1 15 15 LYS CD C 13 29.086 0.3 . 1 . . . A 15 LYS CD . 19142 1 150 . 1 1 15 15 LYS CE C 13 42.358 0.3 . 1 . . . A 15 LYS CE . 19142 1 151 . 1 1 15 15 LYS N N 15 120.019 0.2 . 1 . . . A 15 LYS N . 19142 1 152 . 1 1 16 16 ALA H H 1 8.288 0.02 . 1 . . . A 16 ALA H . 19142 1 153 . 1 1 16 16 ALA HA H 1 4.646 0.02 . 1 . . . A 16 ALA HA . 19142 1 154 . 1 1 16 16 ALA HB1 H 1 1.271 0.02 . 1 . . . A 16 ALA HB1 . 19142 1 155 . 1 1 16 16 ALA HB2 H 1 1.271 0.02 . 1 . . . A 16 ALA HB2 . 19142 1 156 . 1 1 16 16 ALA HB3 H 1 1.271 0.02 . 1 . . . A 16 ALA HB3 . 19142 1 157 . 1 1 16 16 ALA CB C 13 19.305 0.3 . 1 . . . A 16 ALA CB . 19142 1 158 . 1 1 16 16 ALA N N 15 123.520 0.2 . 1 . . . A 16 ALA N . 19142 1 159 . 1 1 17 17 CYS H H 1 8.916 0.02 . 1 . . . A 17 CYS H . 19142 1 160 . 1 1 17 17 CYS HA H 1 4.870 0.02 . 1 . . . A 17 CYS HA . 19142 1 161 . 1 1 17 17 CYS HB2 H 1 3.075 0.02 . 2 . . . A 17 CYS HB2 . 19142 1 162 . 1 1 17 17 CYS HB3 H 1 2.980 0.02 . 2 . . . A 17 CYS HB3 . 19142 1 163 . 1 1 17 17 CYS CB C 13 40.951 0.3 . 1 . . . A 17 CYS CB . 19142 1 164 . 1 1 18 18 ARG H H 1 8.546 0.02 . 1 . . . A 18 ARG H . 19142 1 165 . 1 1 18 18 ARG HA H 1 4.811 0.02 . 1 . . . A 18 ARG HA . 19142 1 166 . 1 1 18 18 ARG HB2 H 1 1.659 0.02 . 1 . . . A 18 ARG HB2 . 19142 1 167 . 1 1 18 18 ARG HB3 H 1 1.659 0.02 . 1 . . . A 18 ARG HB3 . 19142 1 168 . 1 1 18 18 ARG HG2 H 1 1.543 0.02 . 2 . . . A 18 ARG HG2 . 19142 1 169 . 1 1 18 18 ARG HG3 H 1 1.424 0.02 . 2 . . . A 18 ARG HG3 . 19142 1 170 . 1 1 18 18 ARG HD2 H 1 3.122 0.02 . 1 . . . A 18 ARG HD2 . 19142 1 171 . 1 1 18 18 ARG HD3 H 1 3.122 0.02 . 1 . . . A 18 ARG HD3 . 19142 1 172 . 1 1 18 18 ARG HE H 1 7.216 0.02 . 1 . . . A 18 ARG HE . 19142 1 173 . 1 1 18 18 ARG CB C 13 31.645 0.3 . 1 . . . A 18 ARG CB . 19142 1 174 . 1 1 18 18 ARG CG C 13 27.739 0.3 . 1 . . . A 18 ARG CG . 19142 1 175 . 1 1 18 18 ARG CD C 13 43.387 0.3 . 1 . . . A 18 ARG CD . 19142 1 176 . 1 1 18 18 ARG N N 15 122.376 0.2 . 1 . . . A 18 ARG N . 19142 1 177 . 1 1 19 19 GLU H H 1 8.997 0.02 . 1 . . . A 19 GLU H . 19142 1 178 . 1 1 19 19 GLU HA H 1 4.611 0.02 . 1 . . . A 19 GLU HA . 19142 1 179 . 1 1 19 19 GLU HB2 H 1 1.904 0.02 . 2 . . . A 19 GLU HB2 . 19142 1 180 . 1 1 19 19 GLU HB3 H 1 1.716 0.02 . 2 . . . A 19 GLU HB3 . 19142 1 181 . 1 1 19 19 GLU HG2 H 1 2.243 0.02 . 2 . . . A 19 GLU HG2 . 19142 1 182 . 1 1 19 19 GLU HG3 H 1 2.186 0.02 . 2 . . . A 19 GLU HG3 . 19142 1 183 . 1 1 19 19 GLU CB C 13 31.571 0.3 . 1 . . . A 19 GLU CB . 19142 1 184 . 1 1 19 19 GLU CG C 13 33.912 0.3 . 1 . . . A 19 GLU CG . 19142 1 185 . 1 1 20 20 VAL H H 1 8.581 0.02 . 1 . . . A 20 VAL H . 19142 1 186 . 1 1 20 20 VAL HA H 1 4.682 0.02 . 1 . . . A 20 VAL HA . 19142 1 187 . 1 1 20 20 VAL HB H 1 1.937 0.02 . 1 . . . A 20 VAL HB . 19142 1 188 . 1 1 20 20 VAL HG11 H 1 0.897 0.02 . 2 . . . A 20 VAL HG11 . 19142 1 189 . 1 1 20 20 VAL HG12 H 1 0.897 0.02 . 2 . . . A 20 VAL HG12 . 19142 1 190 . 1 1 20 20 VAL HG13 H 1 0.897 0.02 . 2 . . . A 20 VAL HG13 . 19142 1 191 . 1 1 20 20 VAL HG21 H 1 0.859 0.02 . 2 . . . A 20 VAL HG21 . 19142 1 192 . 1 1 20 20 VAL HG22 H 1 0.859 0.02 . 2 . . . A 20 VAL HG22 . 19142 1 193 . 1 1 20 20 VAL HG23 H 1 0.859 0.02 . 2 . . . A 20 VAL HG23 . 19142 1 194 . 1 1 20 20 VAL CB C 13 33.366 0.3 . 1 . . . A 20 VAL CB . 19142 1 195 . 1 1 20 20 VAL CG1 C 13 20.949 0.3 . 1 . . . A 20 VAL CG1 . 19142 1 196 . 1 1 20 20 VAL CG2 C 13 21.717 0.3 . 1 . . . A 20 VAL CG2 . 19142 1 197 . 1 1 20 20 VAL N N 15 123.513 0.2 . 1 . . . A 20 VAL N . 19142 1 198 . 1 1 21 21 LYS H H 1 8.902 0.02 . 1 . . . A 21 LYS H . 19142 1 199 . 1 1 21 21 LYS HA H 1 4.722 0.02 . 1 . . . A 21 LYS HA . 19142 1 200 . 1 1 21 21 LYS HB2 H 1 1.859 0.02 . 2 . . . A 21 LYS HB2 . 19142 1 201 . 1 1 21 21 LYS HB3 H 1 1.811 0.02 . 2 . . . A 21 LYS HB3 . 19142 1 202 . 1 1 21 21 LYS HG2 H 1 1.369 0.02 . 1 . . . A 21 LYS HG2 . 19142 1 203 . 1 1 21 21 LYS HG3 H 1 1.369 0.02 . 1 . . . A 21 LYS HG3 . 19142 1 204 . 1 1 21 21 LYS HD2 H 1 1.575 0.02 . 2 . . . A 21 LYS HD2 . 19142 1 205 . 1 1 21 21 LYS HD3 H 1 1.513 0.02 . 2 . . . A 21 LYS HD3 . 19142 1 206 . 1 1 21 21 LYS HE2 H 1 2.784 0.02 . 1 . . . A 21 LYS HE2 . 19142 1 207 . 1 1 21 21 LYS HE3 H 1 2.784 0.02 . 1 . . . A 21 LYS HE3 . 19142 1 208 . 1 1 21 21 LYS CB C 13 34.934 0.3 . 1 . . . A 21 LYS CB . 19142 1 209 . 1 1 21 21 LYS CG C 13 24.796 0.3 . 1 . . . A 21 LYS CG . 19142 1 210 . 1 1 21 21 LYS CD C 13 29.078 0.3 . 1 . . . A 21 LYS CD . 19142 1 211 . 1 1 22 22 CYS H H 1 8.986 0.02 . 1 . . . A 22 CYS H . 19142 1 212 . 1 1 22 22 CYS HA H 1 5.391 0.02 . 1 . . . A 22 CYS HA . 19142 1 213 . 1 1 22 22 CYS HB2 H 1 3.035 0.02 . 2 . . . A 22 CYS HB2 . 19142 1 214 . 1 1 22 22 CYS HB3 H 1 2.839 0.02 . 2 . . . A 22 CYS HB3 . 19142 1 215 . 1 1 22 22 CYS CB C 13 39.670 0.3 . 1 . . . A 22 CYS CB . 19142 1 216 . 1 1 23 23 LYS H H 1 8.844 0.02 . 1 . . . A 23 LYS H . 19142 1 217 . 1 1 23 23 LYS HA H 1 4.575 0.02 . 1 . . . A 23 LYS HA . 19142 1 218 . 1 1 23 23 LYS HB2 H 1 1.841 0.02 . 2 . . . A 23 LYS HB2 . 19142 1 219 . 1 1 23 23 LYS HB3 H 1 1.786 0.02 . 2 . . . A 23 LYS HB3 . 19142 1 220 . 1 1 23 23 LYS HG2 H 1 1.447 0.02 . 2 . . . A 23 LYS HG2 . 19142 1 221 . 1 1 23 23 LYS HG3 H 1 1.376 0.02 . 2 . . . A 23 LYS HG3 . 19142 1 222 . 1 1 23 23 LYS HD2 H 1 1.658 0.02 . 1 . . . A 23 LYS HD2 . 19142 1 223 . 1 1 23 23 LYS HD3 H 1 1.658 0.02 . 1 . . . A 23 LYS HD3 . 19142 1 224 . 1 1 23 23 LYS HE2 H 1 2.944 0.02 . 1 . . . A 23 LYS HE2 . 19142 1 225 . 1 1 23 23 LYS HE3 H 1 2.944 0.02 . 1 . . . A 23 LYS HE3 . 19142 1 226 . 1 1 23 23 LYS CB C 13 34.782 0.3 . 1 . . . A 23 LYS CB . 19142 1 227 . 1 1 23 23 LYS CG C 13 24.386 0.3 . 1 . . . A 23 LYS CG . 19142 1 228 . 1 1 23 23 LYS CD C 13 29.377 0.3 . 1 . . . A 23 LYS CD . 19142 1 229 . 1 1 23 23 LYS CE C 13 42.120 0.3 . 1 . . . A 23 LYS CE . 19142 1 230 . 1 1 23 23 LYS N N 15 122.935 0.2 . 1 . . . A 23 LYS N . 19142 1 231 . 1 1 24 24 THR H H 1 8.518 0.02 . 1 . . . A 24 THR H . 19142 1 232 . 1 1 24 24 THR HA H 1 4.494 0.02 . 1 . . . A 24 THR HA . 19142 1 233 . 1 1 24 24 THR HB H 1 4.091 0.02 . 1 . . . A 24 THR HB . 19142 1 234 . 1 1 24 24 THR HG21 H 1 1.168 0.02 . 1 . . . A 24 THR HG21 . 19142 1 235 . 1 1 24 24 THR HG22 H 1 1.168 0.02 . 1 . . . A 24 THR HG22 . 19142 1 236 . 1 1 24 24 THR HG23 H 1 1.168 0.02 . 1 . . . A 24 THR HG23 . 19142 1 237 . 1 1 24 24 THR CA C 13 62.443 0.3 . 1 . . . A 24 THR CA . 19142 1 238 . 1 1 24 24 THR CB C 13 69.712 0.3 . 1 . . . A 24 THR CB . 19142 1 239 . 1 1 24 24 THR CG2 C 13 21.802 0.3 . 1 . . . A 24 THR CG2 . 19142 1 240 . 1 1 24 24 THR N N 15 117.783 0.2 . 1 . . . A 24 THR N . 19142 1 241 . 1 1 25 25 ILE H H 1 8.342 0.02 . 1 . . . A 25 ILE H . 19142 1 242 . 1 1 25 25 ILE HA H 1 4.236 0.02 . 1 . . . A 25 ILE HA . 19142 1 243 . 1 1 25 25 ILE HB H 1 1.828 0.02 . 1 . . . A 25 ILE HB . 19142 1 244 . 1 1 25 25 ILE HG12 H 1 1.447 0.02 . 2 . . . A 25 ILE HG12 . 19142 1 245 . 1 1 25 25 ILE HG13 H 1 1.134 0.02 . 2 . . . A 25 ILE HG13 . 19142 1 246 . 1 1 25 25 ILE HG21 H 1 0.920 0.02 . 1 . . . A 25 ILE HG21 . 19142 1 247 . 1 1 25 25 ILE HG22 H 1 0.920 0.02 . 1 . . . A 25 ILE HG22 . 19142 1 248 . 1 1 25 25 ILE HG23 H 1 0.920 0.02 . 1 . . . A 25 ILE HG23 . 19142 1 249 . 1 1 25 25 ILE HD11 H 1 0.838 0.02 . 1 . . . A 25 ILE HD11 . 19142 1 250 . 1 1 25 25 ILE HD12 H 1 0.838 0.02 . 1 . . . A 25 ILE HD12 . 19142 1 251 . 1 1 25 25 ILE HD13 H 1 0.838 0.02 . 1 . . . A 25 ILE HD13 . 19142 1 252 . 1 1 25 25 ILE CA C 13 60.566 0.3 . 1 . . . A 25 ILE CA . 19142 1 253 . 1 1 25 25 ILE CB C 13 38.911 0.3 . 1 . . . A 25 ILE CB . 19142 1 254 . 1 1 25 25 ILE CG1 C 13 27.145 0.3 . 1 . . . A 25 ILE CG1 . 19142 1 255 . 1 1 25 25 ILE CG2 C 13 17.502 0.3 . 1 . . . A 25 ILE CG2 . 19142 1 256 . 1 1 25 25 ILE CD1 C 13 12.968 0.3 . 1 . . . A 25 ILE CD1 . 19142 1 257 . 1 1 25 25 ILE N N 15 125.151 0.2 . 1 . . . A 25 ILE N . 19142 1 258 . 1 1 26 26 NH2 HN1 H 1 7.163 0.02 . 1 . . . A 26 NH2 HN1 . 19142 1 259 . 1 1 26 26 NH2 HN2 H 1 7.753 0.02 . 1 . . . A 26 NH2 HN2 . 19142 1 260 . 1 1 26 26 NH2 N N 15 111.962 0.2 . 1 . . . A 26 NH2 N . 19142 1 stop_ save_