data_19450 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19450 _Entry.Title ; Solution structure of ShK-like immunomodulatory peptide from Brugia malayi (filarial worm) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-08-22 _Entry.Accession_date 2013-08-22 _Entry.Last_release_date 2014-06-30 _Entry.Original_release_date 2014-06-30 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Sandeep Chhabra . . . 19450 2 James Swarbrick . D. . 19450 3 Michael Pennington . W. . 19450 4 'Shih Chieh' Chang . . . 19450 5 Raymond Norton . S. . 19450 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' . 19450 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID BmK1 . 19450 Kv1.3 . 19450 NMR . 19450 'ShK-like peptide' . 19450 worms . 19450 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19450 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 118 19450 '15N chemical shifts' 40 19450 '1H chemical shifts' 214 19450 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 . . 2014-06-30 2013-08-22 original author . 19450 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19460 'ShK-like immunomodulatory peptide from Ancylostoma caninum' 19450 PDB 1ROO . 19450 PDB 2K72 . 19450 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19450 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24891519 _Citation.Full_citation . _Citation.Title 'Kv1.3 channel-blocking immunomodulatory peptides from parasitic worms: implications for autoimmune diseases' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FASEB J.' _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 Sandeep Chhabra . . . 19450 1 2 'Shih Chieh' Chang . . . 19450 1 3 Hai Nguyen . M. . 19450 1 4 Luz Londono . M. . 19450 1 5 Redwan Huq . . . 19450 1 6 Mark Tanner . R. . 19450 1 7 Rosendo Estrada . . . 19450 1 8 Vikas Dhawan . . . 19450 1 9 Satendra Chauhan . . . 19450 1 10 Sanjeev Upadhyay . K. . 19450 1 11 James Swarbrick . D. . 19450 1 12 Biswaranjan Mohanty . . . 19450 1 13 Heike Wulff . . . 19450 1 14 Shawn Iadonato . P. . 19450 1 15 George Gutman . A. . 19450 1 16 Christine Beeton . . . 19450 1 17 Michael Pennington . W. . 19450 1 18 George Chandy . K. . 19450 1 19 Raymond Norton . S. . 19450 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19450 _Assembly.ID 1 _Assembly.Name 'ShK-like immunomodulatory peptide from Brugia malayi' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'ShK-like immunomodulatory peptide' 1 $ShK-like_peptide A . yes native no no . . . 19450 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 ShK-like_peptide 1 CYS 2 2 SG . 1 ShK-like_peptide 1 CYS 36 36 SG . ShK-like_peptide 2 CYS SG . ShK-like_peptide 36 CYS SG 19450 1 2 disulfide single . 1 ShK-like_peptide 1 CYS 9 9 SG . 1 ShK-like_peptide 1 CYS 29 29 SG . ShK-like_peptide 9 CYS SG . ShK-like_peptide 29 CYS SG 19450 1 3 disulfide single . 1 ShK-like_peptide 1 CYS 18 18 SG . 1 ShK-like_peptide 1 CYS 33 33 SG . ShK-like_peptide 18 CYS SG . ShK-like_peptide 33 CYS SG 19450 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ShK-like_peptide _Entity.Sf_category entity _Entity.Sf_framecode ShK-like_peptide _Entity.Entry_ID 19450 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ShK-like_peptide _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 ; VCEDLNAHCEMWQQLGHCQY SPKYMGHYCKKACGLCX ; _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 37 _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 4184.891 _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 2MCR . "Solution Structure Of Shk-like Immunomodulatory Peptide From Brugia Malayi (filarial Worm)" . . . . . 97.30 36 100.00 100.00 5.31e-17 . . . . 19450 1 2 no EMBL CDP92843 . "Protein BM-NAS-14, isoform b [Brugia malayi]" . . . . . 97.30 479 100.00 100.00 5.27e-20 . . . . 19450 1 3 no EMBL CDP92844 . "Protein BM-NAS-14, isoform d [Brugia malayi]" . . . . . 97.30 437 97.22 100.00 4.21e-19 . . . . 19450 1 4 no GB EJW88636 . "hypothetical protein WUBG_00449, partial [Wuchereria bancrofti]" . . . . . 97.30 303 100.00 100.00 8.65e-21 . . . . 19450 1 5 no REF XP_001897750 . "probable zinc metalloproteinase [Brugia malayi]" . . . . . 97.30 412 100.00 100.00 2.74e-21 . . . . 19450 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 . VAL . 19450 1 2 . CYS . 19450 1 3 . GLU . 19450 1 4 . ASP . 19450 1 5 . LEU . 19450 1 6 . ASN . 19450 1 7 . ALA . 19450 1 8 . HIS . 19450 1 9 . CYS . 19450 1 10 . GLU . 19450 1 11 . MET . 19450 1 12 . TRP . 19450 1 13 . GLN . 19450 1 14 . GLN . 19450 1 15 . LEU . 19450 1 16 . GLY . 19450 1 17 . HIS . 19450 1 18 . CYS . 19450 1 19 . GLN . 19450 1 20 . TYR . 19450 1 21 . SER . 19450 1 22 . PRO . 19450 1 23 . LYS . 19450 1 24 . TYR . 19450 1 25 . MET . 19450 1 26 . GLY . 19450 1 27 . HIS . 19450 1 28 . TYR . 19450 1 29 . CYS . 19450 1 30 . LYS . 19450 1 31 . LYS . 19450 1 32 . ALA . 19450 1 33 . CYS . 19450 1 34 . GLY . 19450 1 35 . LEU . 19450 1 36 . CYS . 19450 1 37 . NH2 . 19450 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 . VAL 1 1 19450 1 . CYS 2 2 19450 1 . GLU 3 3 19450 1 . ASP 4 4 19450 1 . LEU 5 5 19450 1 . ASN 6 6 19450 1 . ALA 7 7 19450 1 . HIS 8 8 19450 1 . CYS 9 9 19450 1 . GLU 10 10 19450 1 . MET 11 11 19450 1 . TRP 12 12 19450 1 . GLN 13 13 19450 1 . GLN 14 14 19450 1 . LEU 15 15 19450 1 . GLY 16 16 19450 1 . HIS 17 17 19450 1 . CYS 18 18 19450 1 . GLN 19 19 19450 1 . TYR 20 20 19450 1 . SER 21 21 19450 1 . PRO 22 22 19450 1 . LYS 23 23 19450 1 . TYR 24 24 19450 1 . MET 25 25 19450 1 . GLY 26 26 19450 1 . HIS 27 27 19450 1 . TYR 28 28 19450 1 . CYS 29 29 19450 1 . LYS 30 30 19450 1 . LYS 31 31 19450 1 . ALA 32 32 19450 1 . CYS 33 33 19450 1 . GLY 34 34 19450 1 . LEU 35 35 19450 1 . CYS 36 36 19450 1 . NH2 37 37 19450 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19450 _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 $ShK-like_peptide . 6279 organism . 'Brugia malayi' nematodes . . Eukaryota Metazoa Brugia malayi . . . . . . . . . . . . . . . . . . 'filarial worm' . . 19450 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 19450 _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 $ShK-like_peptide . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19450 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 19450 _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 19450 NH2 N SMILES ACDLabs 10.04 19450 NH2 [NH2] SMILES CACTVS 3.341 19450 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 19450 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 19450 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19450 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 19450 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 19450 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19450 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 . 19450 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 19450 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 19450 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 . 19450 NH2 2 . SING N HN2 no N 2 . 19450 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19450 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 ShK-like_peptide 'natural abundance' . . 1 $ShK-like_peptide . . 0.8 . . mM . . . . 19450 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 19450 1 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 19450 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19450 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 ShK-like_peptide 'natural abundance' . . 1 $ShK-like_peptide . . 0.8 . . mM . . . . 19450 2 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 19450 2 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19450 2 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19450 2 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 19450 _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 5.8 . pH 19450 1 pressure 1 . atm 19450 1 temperature 293 . K 19450 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 19450 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4.8 . pH 19450 2 temperature 293 . K 19450 2 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr _Software.Sf_category software _Software.Sf_framecode CcpNmr _Software.Entry_ID 19450 _Software.ID 1 _Software.Name CCPNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 19450 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19450 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19450 _Software.ID 2 _Software.Name TOPSPIN _Software.Version 3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19450 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19450 2 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 19450 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19450 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19450 _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 . 800 . . . 19450 1 2 spectrometer_2 Bruker Avance . 600 . . . 19450 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 19450 _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 . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19450 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19450 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19450 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19450 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19450 1 6 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19450 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19450 _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 dioxane 'methylene protons' . . . . ppm 3.75 internal indirect 0.251449530 . . . . . . . . . 19450 1 H 1 dioxane 'methylene protons' . . . . ppm 3.75 internal direct 1.000000000 . . . . . . . . . 19450 1 N 15 dioxane 'methylene protons' . . . . ppm 3.75 internal indirect 0.101329118 . . . . . . . . . 19450 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 19450 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19450 1 2 '2D 1H-13C HSQC' . . . 19450 1 3 '2D 1H-1H NOESY' . . . 19450 1 5 '2D 1H-1H TOCSY' . . . 19450 1 6 '2D DQF-COSY' . . . 19450 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 VAL HA H 1 3.764 0.007 . 1 . . . A 1 VAL HA . 19450 1 2 . 1 1 1 1 VAL HB H 1 2.158 0.005 . 1 . . . A 1 VAL HB . 19450 1 3 . 1 1 1 1 VAL HG21 H 1 0.955 0.005 . 1 . . . A 1 VAL HG21 . 19450 1 4 . 1 1 1 1 VAL HG22 H 1 0.955 0.005 . 1 . . . A 1 VAL HG22 . 19450 1 5 . 1 1 1 1 VAL HG23 H 1 0.955 0.005 . 1 . . . A 1 VAL HG23 . 19450 1 6 . 1 1 1 1 VAL CA C 13 60.986 0.016 . 1 . . . A 1 VAL CA . 19450 1 7 . 1 1 1 1 VAL CB C 13 32.799 0.000 . 1 . . . A 1 VAL CB . 19450 1 8 . 1 1 1 1 VAL CG1 C 13 19.710 0.000 . 2 . . . A 1 VAL CG1 . 19450 1 9 . 1 1 1 1 VAL CG2 C 13 20.285 0.000 . 2 . . . A 1 VAL CG2 . 19450 1 10 . 1 1 2 2 CYS H H 1 9.029 0.011 . 1 . . . A 2 CYS H . 19450 1 11 . 1 1 2 2 CYS HB2 H 1 3.008 0.000 . 2 . . . A 2 CYS HB2 . 19450 1 12 . 1 1 2 2 CYS HB3 H 1 3.998 0.842 . 2 . . . A 2 CYS HB3 . 19450 1 13 . 1 1 2 2 CYS CB C 13 38.890 0.000 . 1 . . . A 2 CYS CB . 19450 1 14 . 1 1 2 2 CYS N N 15 126.377 0.000 . 1 . . . A 2 CYS N . 19450 1 15 . 1 1 3 3 GLU H H 1 8.376 0.001 . 1 . . . A 3 GLU H . 19450 1 16 . 1 1 3 3 GLU HA H 1 4.706 0.006 . 1 . . . A 3 GLU HA . 19450 1 17 . 1 1 3 3 GLU HB2 H 1 1.904 0.000 . 2 . . . A 3 GLU HB2 . 19450 1 18 . 1 1 3 3 GLU HB3 H 1 2.014 0.000 . 2 . . . A 3 GLU HB3 . 19450 1 19 . 1 1 3 3 GLU HG2 H 1 2.180 0.000 . 2 . . . A 3 GLU HG2 . 19450 1 20 . 1 1 3 3 GLU HG3 H 1 2.075 0.000 . 2 . . . A 3 GLU HG3 . 19450 1 21 . 1 1 3 3 GLU CA C 13 55.882 0.011 . 1 . . . A 3 GLU CA . 19450 1 22 . 1 1 3 3 GLU CB C 13 32.564 0.009 . 1 . . . A 3 GLU CB . 19450 1 23 . 1 1 3 3 GLU CG C 13 33.812 0.015 . 1 . . . A 3 GLU CG . 19450 1 24 . 1 1 3 3 GLU N N 15 124.885 0.000 . 1 . . . A 3 GLU N . 19450 1 25 . 1 1 4 4 ASP H H 1 8.876 0.002 . 1 . . . A 4 ASP H . 19450 1 26 . 1 1 4 4 ASP HA H 1 5.148 0.005 . 1 . . . A 4 ASP HA . 19450 1 27 . 1 1 4 4 ASP HB2 H 1 3.060 0.011 . 2 . . . A 4 ASP HB2 . 19450 1 28 . 1 1 4 4 ASP HB3 H 1 2.608 0.005 . 2 . . . A 4 ASP HB3 . 19450 1 29 . 1 1 4 4 ASP CA C 13 55.056 0.014 . 1 . . . A 4 ASP CA . 19450 1 30 . 1 1 4 4 ASP CB C 13 43.228 0.017 . 1 . . . A 4 ASP CB . 19450 1 31 . 1 1 4 4 ASP N N 15 121.930 0.000 . 1 . . . A 4 ASP N . 19450 1 32 . 1 1 5 5 LEU H H 1 9.373 0.002 . 1 . . . A 5 LEU H . 19450 1 33 . 1 1 5 5 LEU HA H 1 4.700 0.007 . 1 . . . A 5 LEU HA . 19450 1 34 . 1 1 5 5 LEU HB2 H 1 2.089 0.002 . 1 . . . A 5 LEU HB2 . 19450 1 35 . 1 1 5 5 LEU HG H 1 1.711 0.005 . 1 . . . A 5 LEU HG . 19450 1 36 . 1 1 5 5 LEU HD21 H 1 0.894 0.002 . 1 . . . A 5 LEU HD21 . 19450 1 37 . 1 1 5 5 LEU HD22 H 1 0.894 0.002 . 1 . . . A 5 LEU HD22 . 19450 1 38 . 1 1 5 5 LEU HD23 H 1 0.894 0.002 . 1 . . . A 5 LEU HD23 . 19450 1 39 . 1 1 5 5 LEU CA C 13 54.430 0.017 . 1 . . . A 5 LEU CA . 19450 1 40 . 1 1 5 5 LEU CB C 13 43.361 0.000 . 1 . . . A 5 LEU CB . 19450 1 41 . 1 1 5 5 LEU CG C 13 27.260 0.000 . 1 . . . A 5 LEU CG . 19450 1 42 . 1 1 5 5 LEU CD1 C 13 25.380 0.000 . 2 . . . A 5 LEU CD1 . 19450 1 43 . 1 1 5 5 LEU CD2 C 13 22.368 0.000 . 2 . . . A 5 LEU CD2 . 19450 1 44 . 1 1 5 5 LEU N N 15 119.092 0.000 . 1 . . . A 5 LEU N . 19450 1 45 . 1 1 6 6 ASN H H 1 7.398 0.005 . 1 . . . A 6 ASN H . 19450 1 46 . 1 1 6 6 ASN HA H 1 4.918 0.004 . 1 . . . A 6 ASN HA . 19450 1 47 . 1 1 6 6 ASN HB2 H 1 3.091 0.011 . 2 . . . A 6 ASN HB2 . 19450 1 48 . 1 1 6 6 ASN HB3 H 1 2.639 0.008 . 2 . . . A 6 ASN HB3 . 19450 1 49 . 1 1 6 6 ASN HD21 H 1 7.536 0.002 . 1 . . . A 6 ASN HD21 . 19450 1 50 . 1 1 6 6 ASN HD22 H 1 7.973 0.001 . 1 . . . A 6 ASN HD22 . 19450 1 51 . 1 1 6 6 ASN CA C 13 53.017 0.000 . 1 . . . A 6 ASN CA . 19450 1 52 . 1 1 6 6 ASN CB C 13 42.915 0.004 . 1 . . . A 6 ASN CB . 19450 1 53 . 1 1 6 6 ASN N N 15 117.782 0.000 . 1 . . . A 6 ASN N . 19450 1 54 . 1 1 6 6 ASN ND2 N 15 115.645 0.001 . 1 . . . A 6 ASN ND2 . 19450 1 55 . 1 1 7 7 ALA H H 1 9.016 0.002 . 1 . . . A 7 ALA H . 19450 1 56 . 1 1 7 7 ALA HA H 1 4.152 0.003 . 1 . . . A 7 ALA HA . 19450 1 57 . 1 1 7 7 ALA HB1 H 1 1.174 0.005 . 1 . . . A 7 ALA HB1 . 19450 1 58 . 1 1 7 7 ALA HB2 H 1 1.174 0.005 . 1 . . . A 7 ALA HB2 . 19450 1 59 . 1 1 7 7 ALA HB3 H 1 1.174 0.005 . 1 . . . A 7 ALA HB3 . 19450 1 60 . 1 1 7 7 ALA CA C 13 54.108 0.018 . 1 . . . A 7 ALA CA . 19450 1 61 . 1 1 7 7 ALA CB C 13 18.370 0.000 . 1 . . . A 7 ALA CB . 19450 1 62 . 1 1 7 7 ALA N N 15 130.815 0.000 . 1 . . . A 7 ALA N . 19450 1 63 . 1 1 8 8 HIS H H 1 9.346 0.002 . 1 . . . A 8 HIS H . 19450 1 64 . 1 1 8 8 HIS HA H 1 4.335 0.002 . 1 . . . A 8 HIS HA . 19450 1 65 . 1 1 8 8 HIS HB2 H 1 1.639 0.003 . 2 . . . A 8 HIS HB2 . 19450 1 66 . 1 1 8 8 HIS HB3 H 1 1.029 0.007 . 2 . . . A 8 HIS HB3 . 19450 1 67 . 1 1 8 8 HIS HD2 H 1 7.109 0.005 . 1 . . . A 8 HIS HD2 . 19450 1 68 . 1 1 8 8 HIS HE1 H 1 8.538 0.012 . 1 . . . A 8 HIS HE1 . 19450 1 69 . 1 1 8 8 HIS CA C 13 62.017 0.000 . 1 . . . A 8 HIS CA . 19450 1 70 . 1 1 8 8 HIS CB C 13 25.596 0.000 . 1 . . . A 8 HIS CB . 19450 1 71 . 1 1 8 8 HIS CD2 C 13 119.939 0.000 . 1 . . . A 8 HIS CD2 . 19450 1 72 . 1 1 8 8 HIS CE1 C 13 136.183 0.000 . 1 . . . A 8 HIS CE1 . 19450 1 73 . 1 1 8 8 HIS N N 15 114.507 0.000 . 1 . . . A 8 HIS N . 19450 1 74 . 1 1 9 9 CYS H H 1 7.505 0.001 . 1 . . . A 9 CYS H . 19450 1 75 . 1 1 9 9 CYS HA H 1 4.434 0.004 . 1 . . . A 9 CYS HA . 19450 1 76 . 1 1 9 9 CYS HB2 H 1 3.041 0.005 . 2 . . . A 9 CYS HB2 . 19450 1 77 . 1 1 9 9 CYS HB3 H 1 2.757 0.002 . 2 . . . A 9 CYS HB3 . 19450 1 78 . 1 1 9 9 CYS CA C 13 59.789 0.016 . 1 . . . A 9 CYS CA . 19450 1 79 . 1 1 9 9 CYS CB C 13 36.932 0.016 . 1 . . . A 9 CYS CB . 19450 1 80 . 1 1 9 9 CYS N N 15 116.419 0.000 . 1 . . . A 9 CYS N . 19450 1 81 . 1 1 10 10 GLU H H 1 8.848 0.001 . 1 . . . A 10 GLU H . 19450 1 82 . 1 1 10 10 GLU HA H 1 4.082 0.004 . 1 . . . A 10 GLU HA . 19450 1 83 . 1 1 10 10 GLU HB2 H 1 2.065 0.001 . 1 . . . A 10 GLU HB2 . 19450 1 84 . 1 1 10 10 GLU HG2 H 1 2.320 0.012 . 2 . . . A 10 GLU HG2 . 19450 1 85 . 1 1 10 10 GLU HG3 H 1 2.397 0.000 . 2 . . . A 10 GLU HG3 . 19450 1 86 . 1 1 10 10 GLU CA C 13 60.177 0.000 . 1 . . . A 10 GLU CA . 19450 1 87 . 1 1 10 10 GLU CB C 13 28.147 0.000 . 1 . . . A 10 GLU CB . 19450 1 88 . 1 1 10 10 GLU CG C 13 35.560 0.001 . 1 . . . A 10 GLU CG . 19450 1 89 . 1 1 10 10 GLU N N 15 119.951 0.000 . 1 . . . A 10 GLU N . 19450 1 90 . 1 1 11 11 MET H H 1 7.920 0.003 . 1 . . . A 11 MET H . 19450 1 91 . 1 1 11 11 MET HA H 1 4.107 0.007 . 1 . . . A 11 MET HA . 19450 1 92 . 1 1 11 11 MET HB2 H 1 1.918 0.000 . 2 . . . A 11 MET HB2 . 19450 1 93 . 1 1 11 11 MET HB3 H 1 2.024 0.000 . 2 . . . A 11 MET HB3 . 19450 1 94 . 1 1 11 11 MET HG2 H 1 2.534 0.000 . 2 . . . A 11 MET HG2 . 19450 1 95 . 1 1 11 11 MET HG3 H 1 2.389 0.000 . 2 . . . A 11 MET HG3 . 19450 1 96 . 1 1 11 11 MET HE1 H 1 1.949 0.000 . 1 . . . A 11 MET HE1 . 19450 1 97 . 1 1 11 11 MET HE2 H 1 1.949 0.000 . 1 . . . A 11 MET HE2 . 19450 1 98 . 1 1 11 11 MET HE3 H 1 1.949 0.000 . 1 . . . A 11 MET HE3 . 19450 1 99 . 1 1 11 11 MET CA C 13 58.574 0.000 . 1 . . . A 11 MET CA . 19450 1 100 . 1 1 11 11 MET CB C 13 31.841 0.016 . 1 . . . A 11 MET CB . 19450 1 101 . 1 1 11 11 MET CG C 13 31.567 0.004 . 1 . . . A 11 MET CG . 19450 1 102 . 1 1 11 11 MET CE C 13 17.016 0.000 . 1 . . . A 11 MET CE . 19450 1 103 . 1 1 11 11 MET N N 15 121.293 0.000 . 1 . . . A 11 MET N . 19450 1 104 . 1 1 12 12 TRP H H 1 8.383 0.002 . 1 . . . A 12 TRP H . 19450 1 105 . 1 1 12 12 TRP HA H 1 4.245 0.000 . 1 . . . A 12 TRP HA . 19450 1 106 . 1 1 12 12 TRP HB2 H 1 3.445 0.006 . 2 . . . A 12 TRP HB2 . 19450 1 107 . 1 1 12 12 TRP HB3 H 1 2.968 0.012 . 2 . . . A 12 TRP HB3 . 19450 1 108 . 1 1 12 12 TRP HD1 H 1 6.699 0.005 . 1 . . . A 12 TRP HD1 . 19450 1 109 . 1 1 12 12 TRP HE1 H 1 10.134 0.000 . 1 . . . A 12 TRP HE1 . 19450 1 110 . 1 1 12 12 TRP HE3 H 1 7.642 0.004 . 1 . . . A 12 TRP HE3 . 19450 1 111 . 1 1 12 12 TRP HZ2 H 1 7.215 0.012 . 1 . . . A 12 TRP HZ2 . 19450 1 112 . 1 1 12 12 TRP HZ3 H 1 7.086 0.002 . 1 . . . A 12 TRP HZ3 . 19450 1 113 . 1 1 12 12 TRP HH2 H 1 7.148 0.007 . 1 . . . A 12 TRP HH2 . 19450 1 114 . 1 1 12 12 TRP CA C 13 58.110 0.000 . 1 . . . A 12 TRP CA . 19450 1 115 . 1 1 12 12 TRP CB C 13 28.680 0.013 . 1 . . . A 12 TRP CB . 19450 1 116 . 1 1 12 12 TRP CD1 C 13 122.725 0.000 . 1 . . . A 12 TRP CD1 . 19450 1 117 . 1 1 12 12 TRP CE3 C 13 119.961 0.024 . 1 . . . A 12 TRP CE3 . 19450 1 118 . 1 1 12 12 TRP CZ2 C 13 114.614 0.001 . 1 . . . A 12 TRP CZ2 . 19450 1 119 . 1 1 12 12 TRP CZ3 C 13 122.543 0.000 . 1 . . . A 12 TRP CZ3 . 19450 1 120 . 1 1 12 12 TRP N N 15 118.764 0.000 . 1 . . . A 12 TRP N . 19450 1 121 . 1 1 12 12 TRP NE1 N 15 128.200 0.000 . 1 . . . A 12 TRP NE1 . 19450 1 122 . 1 1 13 13 GLN H H 1 9.051 0.001 . 1 . . . A 13 GLN H . 19450 1 123 . 1 1 13 13 GLN HA H 1 4.235 0.001 . 1 . . . A 13 GLN HA . 19450 1 124 . 1 1 13 13 GLN HB2 H 1 2.770 0.000 . 2 . . . A 13 GLN HB2 . 19450 1 125 . 1 1 13 13 GLN HB3 H 1 1.818 0.001 . 2 . . . A 13 GLN HB3 . 19450 1 126 . 1 1 13 13 GLN HG2 H 1 2.795 0.000 . 2 . . . A 13 GLN HG2 . 19450 1 127 . 1 1 13 13 GLN HG3 H 1 2.540 0.003 . 2 . . . A 13 GLN HG3 . 19450 1 128 . 1 1 13 13 GLN HE21 H 1 6.713 0.002 . 1 . . . A 13 GLN HE21 . 19450 1 129 . 1 1 13 13 GLN HE22 H 1 7.338 0.002 . 1 . . . A 13 GLN HE22 . 19450 1 130 . 1 1 13 13 GLN CA C 13 59.211 0.000 . 1 . . . A 13 GLN CA . 19450 1 131 . 1 1 13 13 GLN CB C 13 26.889 0.002 . 1 . . . A 13 GLN CB . 19450 1 132 . 1 1 13 13 GLN CG C 13 32.872 0.002 . 1 . . . A 13 GLN CG . 19450 1 133 . 1 1 13 13 GLN N N 15 123.583 0.000 . 1 . . . A 13 GLN N . 19450 1 134 . 1 1 13 13 GLN NE2 N 15 109.946 0.009 . 1 . . . A 13 GLN NE2 . 19450 1 135 . 1 1 14 14 GLN H H 1 8.359 0.004 . 1 . . . A 14 GLN H . 19450 1 136 . 1 1 14 14 GLN HA H 1 3.975 0.005 . 1 . . . A 14 GLN HA . 19450 1 137 . 1 1 14 14 GLN HB2 H 1 2.219 0.000 . 2 . . . A 14 GLN HB2 . 19450 1 138 . 1 1 14 14 GLN HB3 H 1 2.396 0.007 . 2 . . . A 14 GLN HB3 . 19450 1 139 . 1 1 14 14 GLN HG2 H 1 2.704 0.000 . 2 . . . A 14 GLN HG2 . 19450 1 140 . 1 1 14 14 GLN HG3 H 1 2.530 0.000 . 2 . . . A 14 GLN HG3 . 19450 1 141 . 1 1 14 14 GLN HE21 H 1 6.795 0.002 . 1 . . . A 14 GLN HE21 . 19450 1 142 . 1 1 14 14 GLN HE22 H 1 7.604 0.001 . 1 . . . A 14 GLN HE22 . 19450 1 143 . 1 1 14 14 GLN CA C 13 58.935 0.014 . 1 . . . A 14 GLN CA . 19450 1 144 . 1 1 14 14 GLN CB C 13 27.999 0.010 . 1 . . . A 14 GLN CB . 19450 1 145 . 1 1 14 14 GLN CG C 13 34.165 0.006 . 1 . . . A 14 GLN CG . 19450 1 146 . 1 1 14 14 GLN N N 15 114.111 0.000 . 1 . . . A 14 GLN N . 19450 1 147 . 1 1 14 14 GLN NE2 N 15 111.818 0.003 . 1 . . . A 14 GLN NE2 . 19450 1 148 . 1 1 15 15 LEU H H 1 7.553 0.001 . 1 . . . A 15 LEU H . 19450 1 149 . 1 1 15 15 LEU HA H 1 4.471 0.003 . 1 . . . A 15 LEU HA . 19450 1 150 . 1 1 15 15 LEU HB2 H 1 1.899 0.000 . 2 . . . A 15 LEU HB2 . 19450 1 151 . 1 1 15 15 LEU HB3 H 1 1.688 0.000 . 2 . . . A 15 LEU HB3 . 19450 1 152 . 1 1 15 15 LEU HD21 H 1 0.960 0.000 . 1 . . . A 15 LEU HD21 . 19450 1 153 . 1 1 15 15 LEU HD22 H 1 0.960 0.000 . 1 . . . A 15 LEU HD22 . 19450 1 154 . 1 1 15 15 LEU HD23 H 1 0.960 0.000 . 1 . . . A 15 LEU HD23 . 19450 1 155 . 1 1 15 15 LEU CA C 13 54.794 0.001 . 1 . . . A 15 LEU CA . 19450 1 156 . 1 1 15 15 LEU CB C 13 43.107 0.006 . 1 . . . A 15 LEU CB . 19450 1 157 . 1 1 15 15 LEU CG C 13 26.349 0.000 . 1 . . . A 15 LEU CG . 19450 1 158 . 1 1 15 15 LEU CD2 C 13 22.083 0.000 . 1 . . . A 15 LEU CD2 . 19450 1 159 . 1 1 15 15 LEU N N 15 117.658 0.000 . 1 . . . A 15 LEU N . 19450 1 160 . 1 1 16 16 GLY H H 1 7.859 0.002 . 1 . . . A 16 GLY H . 19450 1 161 . 1 1 16 16 GLY HA2 H 1 4.045 0.002 . 2 . . . A 16 GLY HA2 . 19450 1 162 . 1 1 16 16 GLY HA3 H 1 4.438 0.001 . 2 . . . A 16 GLY HA3 . 19450 1 163 . 1 1 16 16 GLY CA C 13 46.260 0.031 . 1 . . . A 16 GLY CA . 19450 1 164 . 1 1 16 16 GLY N N 15 106.380 0.000 . 1 . . . A 16 GLY N . 19450 1 165 . 1 1 17 17 HIS H H 1 8.606 0.005 . 1 . . . A 17 HIS H . 19450 1 166 . 1 1 17 17 HIS HA H 1 4.233 0.005 . 1 . . . A 17 HIS HA . 19450 1 167 . 1 1 17 17 HIS HB2 H 1 3.222 0.005 . 2 . . . A 17 HIS HB2 . 19450 1 168 . 1 1 17 17 HIS HB3 H 1 2.972 0.010 . 2 . . . A 17 HIS HB3 . 19450 1 169 . 1 1 17 17 HIS HD2 H 1 7.000 0.001 . 1 . . . A 17 HIS HD2 . 19450 1 170 . 1 1 17 17 HIS HE1 H 1 7.917 0.003 . 1 . . . A 17 HIS HE1 . 19450 1 171 . 1 1 17 17 HIS CA C 13 58.912 0.000 . 1 . . . A 17 HIS CA . 19450 1 172 . 1 1 17 17 HIS CB C 13 29.782 0.004 . 1 . . . A 17 HIS CB . 19450 1 173 . 1 1 17 17 HIS CD2 C 13 118.058 0.000 . 1 . . . A 17 HIS CD2 . 19450 1 174 . 1 1 17 17 HIS CE1 C 13 137.469 0.000 . 1 . . . A 17 HIS CE1 . 19450 1 175 . 1 1 17 17 HIS N N 15 116.016 0.000 . 1 . . . A 17 HIS N . 19450 1 176 . 1 1 18 18 CYS H H 1 9.681 0.003 . 1 . . . A 18 CYS H . 19450 1 177 . 1 1 18 18 CYS HA H 1 4.020 0.002 . 1 . . . A 18 CYS HA . 19450 1 178 . 1 1 18 18 CYS HB2 H 1 3.114 0.002 . 1 . . . A 18 CYS HB2 . 19450 1 179 . 1 1 18 18 CYS CA C 13 59.405 0.000 . 1 . . . A 18 CYS CA . 19450 1 180 . 1 1 18 18 CYS CB C 13 37.937 0.000 . 1 . . . A 18 CYS CB . 19450 1 181 . 1 1 18 18 CYS N N 15 119.185 0.000 . 1 . . . A 18 CYS N . 19450 1 182 . 1 1 19 19 GLN H H 1 7.173 0.002 . 1 . . . A 19 GLN H . 19450 1 183 . 1 1 19 19 GLN HA H 1 4.284 0.004 . 1 . . . A 19 GLN HA . 19450 1 184 . 1 1 19 19 GLN HB2 H 1 1.989 0.002 . 1 . . . A 19 GLN HB2 . 19450 1 185 . 1 1 19 19 GLN HG2 H 1 2.219 0.000 . 1 . . . A 19 GLN HG2 . 19450 1 186 . 1 1 19 19 GLN HE21 H 1 7.509 0.000 . 1 . . . A 19 GLN HE21 . 19450 1 187 . 1 1 19 19 GLN HE22 H 1 6.930 0.002 . 1 . . . A 19 GLN HE22 . 19450 1 188 . 1 1 19 19 GLN CA C 13 57.548 0.021 . 1 . . . A 19 GLN CA . 19450 1 189 . 1 1 19 19 GLN CB C 13 28.742 0.012 . 1 . . . A 19 GLN CB . 19450 1 190 . 1 1 19 19 GLN CG C 13 34.080 0.000 . 1 . . . A 19 GLN CG . 19450 1 191 . 1 1 19 19 GLN N N 15 114.091 0.000 . 1 . . . A 19 GLN N . 19450 1 192 . 1 1 19 19 GLN NE2 N 15 112.544 0.001 . 1 . . . A 19 GLN NE2 . 19450 1 193 . 1 1 20 20 TYR H H 1 7.442 0.000 . 1 . . . A 20 TYR H . 19450 1 194 . 1 1 20 20 TYR HA H 1 4.633 0.006 . 1 . . . A 20 TYR HA . 19450 1 195 . 1 1 20 20 TYR HB2 H 1 3.124 0.004 . 2 . . . A 20 TYR HB2 . 19450 1 196 . 1 1 20 20 TYR HB3 H 1 2.827 0.001 . 2 . . . A 20 TYR HB3 . 19450 1 197 . 1 1 20 20 TYR HD1 H 1 6.993 0.003 . 3 . . . A 20 TYR HD1 . 19450 1 198 . 1 1 20 20 TYR HD2 H 1 6.993 0.003 . 3 . . . A 20 TYR HD2 . 19450 1 199 . 1 1 20 20 TYR HE1 H 1 6.838 0.003 . 3 . . . A 20 TYR HE1 . 19450 1 200 . 1 1 20 20 TYR HE2 H 1 6.838 0.003 . 3 . . . A 20 TYR HE2 . 19450 1 201 . 1 1 20 20 TYR CA C 13 58.801 0.011 . 1 . . . A 20 TYR CA . 19450 1 202 . 1 1 20 20 TYR CB C 13 38.974 0.012 . 1 . . . A 20 TYR CB . 19450 1 203 . 1 1 20 20 TYR CD1 C 13 132.677 0.000 . 3 . . . A 20 TYR CD1 . 19450 1 204 . 1 1 20 20 TYR CD2 C 13 132.677 0.000 . 3 . . . A 20 TYR CD2 . 19450 1 205 . 1 1 20 20 TYR CE1 C 13 118.209 0.000 . 3 . . . A 20 TYR CE1 . 19450 1 206 . 1 1 20 20 TYR CE2 C 13 118.209 0.000 . 3 . . . A 20 TYR CE2 . 19450 1 207 . 1 1 20 20 TYR N N 15 116.340 0.000 . 1 . . . A 20 TYR N . 19450 1 208 . 1 1 21 21 SER H H 1 8.372 0.004 . 1 . . . A 21 SER H . 19450 1 209 . 1 1 21 21 SER HA H 1 4.933 0.018 . 1 . . . A 21 SER HA . 19450 1 210 . 1 1 21 21 SER HB2 H 1 3.644 0.021 . 2 . . . A 21 SER HB2 . 19450 1 211 . 1 1 21 21 SER HB3 H 1 4.081 0.011 . 2 . . . A 21 SER HB3 . 19450 1 212 . 1 1 21 21 SER CA C 13 54.779 0.000 . 1 . . . A 21 SER CA . 19450 1 213 . 1 1 21 21 SER CB C 13 63.040 0.016 . 1 . . . A 21 SER CB . 19450 1 214 . 1 1 21 21 SER N N 15 123.873 0.000 . 1 . . . A 21 SER N . 19450 1 215 . 1 1 22 22 PRO HA H 1 4.243 0.005 . 1 . . . A 22 PRO HA . 19450 1 216 . 1 1 22 22 PRO HB2 H 1 2.353 0.002 . 2 . . . A 22 PRO HB2 . 19450 1 217 . 1 1 22 22 PRO HB3 H 1 1.993 0.004 . 2 . . . A 22 PRO HB3 . 19450 1 218 . 1 1 22 22 PRO HG2 H 1 2.053 0.012 . 1 . . . A 22 PRO HG2 . 19450 1 219 . 1 1 22 22 PRO HD2 H 1 3.342 0.005 . 2 . . . A 22 PRO HD2 . 19450 1 220 . 1 1 22 22 PRO HD3 H 1 3.628 0.010 . 2 . . . A 22 PRO HD3 . 19450 1 221 . 1 1 22 22 PRO CA C 13 65.637 0.014 . 1 . . . A 22 PRO CA . 19450 1 222 . 1 1 22 22 PRO CB C 13 31.840 0.002 . 1 . . . A 22 PRO CB . 19450 1 223 . 1 1 22 22 PRO CG C 13 27.415 0.000 . 1 . . . A 22 PRO CG . 19450 1 224 . 1 1 22 22 PRO CD C 13 50.334 0.014 . 1 . . . A 22 PRO CD . 19450 1 225 . 1 1 23 23 LYS H H 1 8.225 0.002 . 1 . . . A 23 LYS H . 19450 1 226 . 1 1 23 23 LYS HA H 1 4.126 0.005 . 1 . . . A 23 LYS HA . 19450 1 227 . 1 1 23 23 LYS HB2 H 1 1.879 0.000 . 1 . . . A 23 LYS HB2 . 19450 1 228 . 1 1 23 23 LYS HG2 H 1 1.401 0.000 . 2 . . . A 23 LYS HG2 . 19450 1 229 . 1 1 23 23 LYS HG3 H 1 1.517 0.000 . 2 . . . A 23 LYS HG3 . 19450 1 230 . 1 1 23 23 LYS HD2 H 1 1.709 0.000 . 1 . . . A 23 LYS HD2 . 19450 1 231 . 1 1 23 23 LYS CA C 13 59.531 0.000 . 1 . . . A 23 LYS CA . 19450 1 232 . 1 1 23 23 LYS CB C 13 31.668 0.000 . 1 . . . A 23 LYS CB . 19450 1 233 . 1 1 23 23 LYS CG C 13 25.314 0.003 . 1 . . . A 23 LYS CG . 19450 1 234 . 1 1 23 23 LYS CD C 13 29.027 0.000 . 1 . . . A 23 LYS CD . 19450 1 235 . 1 1 23 23 LYS CE C 13 41.971 0.000 . 1 . . . A 23 LYS CE . 19450 1 236 . 1 1 23 23 LYS N N 15 121.196 0.000 . 1 . . . A 23 LYS N . 19450 1 237 . 1 1 24 24 TYR H H 1 8.318 0.001 . 1 . . . A 24 TYR H . 19450 1 238 . 1 1 24 24 TYR HA H 1 4.324 0.002 . 1 . . . A 24 TYR HA . 19450 1 239 . 1 1 24 24 TYR HB2 H 1 2.820 0.000 . 2 . . . A 24 TYR HB2 . 19450 1 240 . 1 1 24 24 TYR HB3 H 1 3.151 0.006 . 2 . . . A 24 TYR HB3 . 19450 1 241 . 1 1 24 24 TYR HD1 H 1 6.838 0.001 . 3 . . . A 24 TYR HD1 . 19450 1 242 . 1 1 24 24 TYR HD2 H 1 6.838 0.001 . 3 . . . A 24 TYR HD2 . 19450 1 243 . 1 1 24 24 TYR HE1 H 1 6.518 0.004 . 3 . . . A 24 TYR HE1 . 19450 1 244 . 1 1 24 24 TYR HE2 H 1 6.518 0.004 . 3 . . . A 24 TYR HE2 . 19450 1 245 . 1 1 24 24 TYR CA C 13 55.347 0.000 . 1 . . . A 24 TYR CA . 19450 1 246 . 1 1 24 24 TYR CB C 13 39.369 0.008 . 1 . . . A 24 TYR CB . 19450 1 247 . 1 1 24 24 TYR CD1 C 13 132.634 0.000 . 3 . . . A 24 TYR CD1 . 19450 1 248 . 1 1 24 24 TYR CD2 C 13 132.634 0.000 . 3 . . . A 24 TYR CD2 . 19450 1 249 . 1 1 24 24 TYR CE1 C 13 119.172 0.000 . 3 . . . A 24 TYR CE1 . 19450 1 250 . 1 1 24 24 TYR CE2 C 13 119.172 0.000 . 3 . . . A 24 TYR CE2 . 19450 1 251 . 1 1 24 24 TYR N N 15 120.716 0.000 . 1 . . . A 24 TYR N . 19450 1 252 . 1 1 25 25 MET H H 1 8.636 0.001 . 1 . . . A 25 MET H . 19450 1 253 . 1 1 25 25 MET HA H 1 4.344 0.004 . 1 . . . A 25 MET HA . 19450 1 254 . 1 1 25 25 MET HB2 H 1 2.169 0.003 . 2 . . . A 25 MET HB2 . 19450 1 255 . 1 1 25 25 MET HB3 H 1 2.451 0.007 . 2 . . . A 25 MET HB3 . 19450 1 256 . 1 1 25 25 MET HG2 H 1 2.378 0.000 . 2 . . . A 25 MET HG2 . 19450 1 257 . 1 1 25 25 MET HG3 H 1 2.848 0.014 . 2 . . . A 25 MET HG3 . 19450 1 258 . 1 1 25 25 MET HE1 H 1 2.277 0.001 . 1 . . . A 25 MET HE1 . 19450 1 259 . 1 1 25 25 MET HE2 H 1 2.277 0.001 . 1 . . . A 25 MET HE2 . 19450 1 260 . 1 1 25 25 MET HE3 H 1 2.277 0.001 . 1 . . . A 25 MET HE3 . 19450 1 261 . 1 1 25 25 MET CA C 13 56.843 0.000 . 1 . . . A 25 MET CA . 19450 1 262 . 1 1 25 25 MET CB C 13 31.620 0.001 . 1 . . . A 25 MET CB . 19450 1 263 . 1 1 25 25 MET CG C 13 33.891 0.006 . 1 . . . A 25 MET CG . 19450 1 264 . 1 1 25 25 MET CE C 13 18.794 0.000 . 1 . . . A 25 MET CE . 19450 1 265 . 1 1 25 25 MET N N 15 117.494 0.000 . 1 . . . A 25 MET N . 19450 1 266 . 1 1 26 26 GLY H H 1 8.290 0.003 . 1 . . . A 26 GLY H . 19450 1 267 . 1 1 26 26 GLY HA2 H 1 3.777 0.006 . 1 . . . A 26 GLY HA2 . 19450 1 268 . 1 1 26 26 GLY CA C 13 45.915 0.012 . 1 . . . A 26 GLY CA . 19450 1 269 . 1 1 26 26 GLY N N 15 104.942 0.000 . 1 . . . A 26 GLY N . 19450 1 270 . 1 1 27 27 HIS H H 1 7.206 0.002 . 1 . . . A 27 HIS H . 19450 1 271 . 1 1 27 27 HIS HA H 1 4.566 0.003 . 1 . . . A 27 HIS HA . 19450 1 272 . 1 1 27 27 HIS HB2 H 1 2.881 0.004 . 2 . . . A 27 HIS HB2 . 19450 1 273 . 1 1 27 27 HIS HB3 H 1 2.985 0.002 . 2 . . . A 27 HIS HB3 . 19450 1 274 . 1 1 27 27 HIS HD2 H 1 5.396 0.003 . 1 . . . A 27 HIS HD2 . 19450 1 275 . 1 1 27 27 HIS HE1 H 1 8.421 0.000 . 1 . . . A 27 HIS HE1 . 19450 1 276 . 1 1 27 27 HIS CA C 13 56.626 0.000 . 1 . . . A 27 HIS CA . 19450 1 277 . 1 1 27 27 HIS CB C 13 29.875 0.008 . 1 . . . A 27 HIS CB . 19450 1 278 . 1 1 27 27 HIS CD2 C 13 118.376 0.000 . 1 . . . A 27 HIS CD2 . 19450 1 279 . 1 1 27 27 HIS CE1 C 13 136.196 0.000 . 1 . . . A 27 HIS CE1 . 19450 1 280 . 1 1 27 27 HIS N N 15 115.046 0.000 . 1 . . . A 27 HIS N . 19450 1 281 . 1 1 28 28 TYR H H 1 8.199 0.001 . 1 . . . A 28 TYR H . 19450 1 282 . 1 1 28 28 TYR HA H 1 4.311 0.002 . 1 . . . A 28 TYR HA . 19450 1 283 . 1 1 28 28 TYR HB2 H 1 3.088 0.001 . 2 . . . A 28 TYR HB2 . 19450 1 284 . 1 1 28 28 TYR HB3 H 1 2.398 0.003 . 2 . . . A 28 TYR HB3 . 19450 1 285 . 1 1 28 28 TYR HD1 H 1 6.725 0.004 . 3 . . . A 28 TYR HD1 . 19450 1 286 . 1 1 28 28 TYR HD2 H 1 6.725 0.004 . 3 . . . A 28 TYR HD2 . 19450 1 287 . 1 1 28 28 TYR HE1 H 1 6.513 0.001 . 3 . . . A 28 TYR HE1 . 19450 1 288 . 1 1 28 28 TYR HE2 H 1 6.513 0.001 . 3 . . . A 28 TYR HE2 . 19450 1 289 . 1 1 28 28 TYR CA C 13 61.449 0.000 . 1 . . . A 28 TYR CA . 19450 1 290 . 1 1 28 28 TYR CB C 13 40.662 0.009 . 1 . . . A 28 TYR CB . 19450 1 291 . 1 1 28 28 TYR CD1 C 13 133.975 0.000 . 3 . . . A 28 TYR CD1 . 19450 1 292 . 1 1 28 28 TYR CD2 C 13 133.975 0.000 . 3 . . . A 28 TYR CD2 . 19450 1 293 . 1 1 28 28 TYR N N 15 114.431 0.000 . 1 . . . A 28 TYR N . 19450 1 294 . 1 1 29 29 CYS H H 1 8.466 0.001 . 1 . . . A 29 CYS H . 19450 1 295 . 1 1 29 29 CYS HA H 1 6.006 0.006 . 1 . . . A 29 CYS HA . 19450 1 296 . 1 1 29 29 CYS HB2 H 1 3.000 0.005 . 2 . . . A 29 CYS HB2 . 19450 1 297 . 1 1 29 29 CYS HB3 H 1 3.563 0.005 . 2 . . . A 29 CYS HB3 . 19450 1 298 . 1 1 29 29 CYS CA C 13 51.384 0.016 . 1 . . . A 29 CYS CA . 19450 1 299 . 1 1 29 29 CYS CB C 13 37.055 0.013 . 1 . . . A 29 CYS CB . 19450 1 300 . 1 1 29 29 CYS N N 15 119.776 0.000 . 1 . . . A 29 CYS N . 19450 1 301 . 1 1 30 30 LYS H H 1 8.872 0.001 . 1 . . . A 30 LYS H . 19450 1 302 . 1 1 30 30 LYS HA H 1 3.594 0.009 . 1 . . . A 30 LYS HA . 19450 1 303 . 1 1 30 30 LYS HB2 H 1 1.510 0.000 . 2 . . . A 30 LYS HB2 . 19450 1 304 . 1 1 30 30 LYS HB3 H 1 1.681 0.000 . 2 . . . A 30 LYS HB3 . 19450 1 305 . 1 1 30 30 LYS HG2 H 1 1.484 0.000 . 2 . . . A 30 LYS HG2 . 19450 1 306 . 1 1 30 30 LYS HG3 H 1 1.279 0.000 . 2 . . . A 30 LYS HG3 . 19450 1 307 . 1 1 30 30 LYS HD2 H 1 1.702 0.000 . 1 . . . A 30 LYS HD2 . 19450 1 308 . 1 1 30 30 LYS CA C 13 61.244 0.013 . 1 . . . A 30 LYS CA . 19450 1 309 . 1 1 30 30 LYS CB C 13 34.240 0.002 . 1 . . . A 30 LYS CB . 19450 1 310 . 1 1 30 30 LYS CG C 13 26.876 0.002 . 1 . . . A 30 LYS CG . 19450 1 311 . 1 1 30 30 LYS CD C 13 29.809 0.000 . 1 . . . A 30 LYS CD . 19450 1 312 . 1 1 30 30 LYS CE C 13 41.981 0.000 . 1 . . . A 30 LYS CE . 19450 1 313 . 1 1 30 30 LYS N N 15 119.011 0.000 . 1 . . . A 30 LYS N . 19450 1 314 . 1 1 31 31 LYS H H 1 7.183 0.005 . 1 . . . A 31 LYS H . 19450 1 315 . 1 1 31 31 LYS HA H 1 4.028 0.006 . 1 . . . A 31 LYS HA . 19450 1 316 . 1 1 31 31 LYS HB2 H 1 1.305 0.000 . 2 . . . A 31 LYS HB2 . 19450 1 317 . 1 1 31 31 LYS HB3 H 1 1.836 0.005 . 2 . . . A 31 LYS HB3 . 19450 1 318 . 1 1 31 31 LYS HG2 H 1 1.308 0.003 . 1 . . . A 31 LYS HG2 . 19450 1 319 . 1 1 31 31 LYS HD2 H 1 1.635 0.000 . 2 . . . A 31 LYS HD2 . 19450 1 320 . 1 1 31 31 LYS HD3 H 1 1.694 0.000 . 2 . . . A 31 LYS HD3 . 19450 1 321 . 1 1 31 31 LYS CA C 13 58.969 0.000 . 1 . . . A 31 LYS CA . 19450 1 322 . 1 1 31 31 LYS CB C 13 32.325 0.013 . 1 . . . A 31 LYS CB . 19450 1 323 . 1 1 31 31 LYS CG C 13 25.030 0.000 . 1 . . . A 31 LYS CG . 19450 1 324 . 1 1 31 31 LYS CD C 13 29.582 0.000 . 1 . . . A 31 LYS CD . 19450 1 325 . 1 1 31 31 LYS CE C 13 41.870 0.000 . 1 . . . A 31 LYS CE . 19450 1 326 . 1 1 31 31 LYS N N 15 117.963 0.000 . 1 . . . A 31 LYS N . 19450 1 327 . 1 1 32 32 ALA H H 1 11.370 0.001 . 1 . . . A 32 ALA H . 19450 1 328 . 1 1 32 32 ALA HA H 1 4.114 0.007 . 1 . . . A 32 ALA HA . 19450 1 329 . 1 1 32 32 ALA HB1 H 1 1.469 0.003 . 1 . . . A 32 ALA HB1 . 19450 1 330 . 1 1 32 32 ALA HB2 H 1 1.469 0.003 . 1 . . . A 32 ALA HB2 . 19450 1 331 . 1 1 32 32 ALA HB3 H 1 1.469 0.003 . 1 . . . A 32 ALA HB3 . 19450 1 332 . 1 1 32 32 ALA CA C 13 55.145 0.000 . 1 . . . A 32 ALA CA . 19450 1 333 . 1 1 32 32 ALA CB C 13 18.092 0.000 . 1 . . . A 32 ALA CB . 19450 1 334 . 1 1 32 32 ALA N N 15 129.495 0.000 . 1 . . . A 32 ALA N . 19450 1 335 . 1 1 33 33 CYS H H 1 7.904 0.001 . 1 . . . A 33 CYS H . 19450 1 336 . 1 1 33 33 CYS HA H 1 4.895 0.002 . 1 . . . A 33 CYS HA . 19450 1 337 . 1 1 33 33 CYS HB2 H 1 2.605 0.003 . 2 . . . A 33 CYS HB2 . 19450 1 338 . 1 1 33 33 CYS HB3 H 1 3.434 0.002 . 2 . . . A 33 CYS HB3 . 19450 1 339 . 1 1 33 33 CYS CA C 13 54.274 0.000 . 1 . . . A 33 CYS CA . 19450 1 340 . 1 1 33 33 CYS CB C 13 37.793 0.001 . 1 . . . A 33 CYS CB . 19450 1 341 . 1 1 33 33 CYS N N 15 109.017 0.000 . 1 . . . A 33 CYS N . 19450 1 342 . 1 1 34 34 GLY H H 1 8.130 0.004 . 1 . . . A 34 GLY H . 19450 1 343 . 1 1 34 34 GLY HA2 H 1 4.075 0.007 . 1 . . . A 34 GLY HA2 . 19450 1 344 . 1 1 34 34 GLY CA C 13 47.128 0.017 . 1 . . . A 34 GLY CA . 19450 1 345 . 1 1 34 34 GLY N N 15 110.854 0.019 . 1 . . . A 34 GLY N . 19450 1 346 . 1 1 35 35 LEU H H 1 8.601 0.002 . 1 . . . A 35 LEU H . 19450 1 347 . 1 1 35 35 LEU HA H 1 4.498 0.006 . 1 . . . A 35 LEU HA . 19450 1 348 . 1 1 35 35 LEU HB2 H 1 1.785 0.002 . 2 . . . A 35 LEU HB2 . 19450 1 349 . 1 1 35 35 LEU HB3 H 1 1.659 0.002 . 2 . . . A 35 LEU HB3 . 19450 1 350 . 1 1 35 35 LEU HG H 1 1.379 0.002 . 1 . . . A 35 LEU HG . 19450 1 351 . 1 1 35 35 LEU HD11 H 1 0.829 0.002 . 2 . . . A 35 LEU HD11 . 19450 1 352 . 1 1 35 35 LEU HD12 H 1 0.829 0.002 . 2 . . . A 35 LEU HD12 . 19450 1 353 . 1 1 35 35 LEU HD13 H 1 0.829 0.002 . 2 . . . A 35 LEU HD13 . 19450 1 354 . 1 1 35 35 LEU HD21 H 1 0.951 0.003 . 2 . . . A 35 LEU HD21 . 19450 1 355 . 1 1 35 35 LEU HD22 H 1 0.951 0.003 . 2 . . . A 35 LEU HD22 . 19450 1 356 . 1 1 35 35 LEU HD23 H 1 0.951 0.003 . 2 . . . A 35 LEU HD23 . 19450 1 357 . 1 1 35 35 LEU CA C 13 54.259 0.025 . 1 . . . A 35 LEU CA . 19450 1 358 . 1 1 35 35 LEU CB C 13 41.868 0.008 . 1 . . . A 35 LEU CB . 19450 1 359 . 1 1 35 35 LEU CG C 13 26.805 0.000 . 1 . . . A 35 LEU CG . 19450 1 360 . 1 1 35 35 LEU CD1 C 13 22.047 0.000 . 2 . . . A 35 LEU CD1 . 19450 1 361 . 1 1 35 35 LEU CD2 C 13 26.108 0.000 . 2 . . . A 35 LEU CD2 . 19450 1 362 . 1 1 35 35 LEU N N 15 118.448 0.000 . 1 . . . A 35 LEU N . 19450 1 363 . 1 1 36 36 CYS H H 1 8.217 0.001 . 1 . . . A 36 CYS H . 19450 1 364 . 1 1 36 36 CYS HA H 1 4.548 0.008 . 1 . . . A 36 CYS HA . 19450 1 365 . 1 1 36 36 CYS HB2 H 1 3.124 0.005 . 2 . . . A 36 CYS HB2 . 19450 1 366 . 1 1 36 36 CYS HB3 H 1 3.275 0.002 . 2 . . . A 36 CYS HB3 . 19450 1 367 . 1 1 36 36 CYS CA C 13 54.051 0.000 . 1 . . . A 36 CYS CA . 19450 1 368 . 1 1 36 36 CYS CB C 13 39.326 0.003 . 1 . . . A 36 CYS CB . 19450 1 369 . 1 1 36 36 CYS N N 15 117.853 0.000 . 1 . . . A 36 CYS N . 19450 1 370 . 1 1 37 37 NH2 HN1 H 1 7.292 0.002 . 1 . . . A 37 Nh3 H . 19450 1 371 . 1 1 37 37 NH2 HN2 H 1 7.614 0.000 . 1 . . . A 37 Nh3 H' . 19450 1 372 . 1 1 37 37 NH2 N N 15 107.523 0.003 . 1 . . . A 37 Nh3 N . 19450 1 stop_ save_