data_17533 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17533 _Entry.Title ; Solution structure of the Sex Peptide from Drosophila melanogaster ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-03-17 _Entry.Accession_date 2011-03-17 _Entry.Last_release_date . _Entry.Original_release_date . _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 Kerstin Moehle . . . 17533 2 Annabelle Freund . . . 17533 3 John Robinson . A. . 17533 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 . 'not applicable' 'not applicable' . 17533 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID drosophila . 17533 'hydroxiproline rich' . 17533 'insect sex peptide' . 17533 peptide . 17533 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17533 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 77 17533 '15N chemical shifts' 36 17533 '1H chemical shifts' 251 17533 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2011-05-19 2011-03-17 update BMRB 'update entry citation' 17533 1 . . 2011-05-03 2011-03-17 original author 'original release' 17533 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LAQ 'BMRB Entry Tracking System' 17533 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17533 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21439282 _Citation.Full_citation . _Citation.Title 'NMR studies of the solution conformation of the sex peptide from Drosophila melanogaster.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full 'FEBS letters' _Citation.Journal_volume 585 _Citation.Journal_issue 8 _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 1197 _Citation.Page_last 1202 _Citation.Year 2011 _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 Kerstin Moehle . . . 17533 1 2 Annabelle Freund . . . 17533 1 3 Eric Kubli . . . 17533 1 4 John Robinson . A. . 17533 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17533 _Assembly.ID 1 _Assembly.Name 'Sex Peptide from Drosophila melanogaster' _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 'Sex Peptide from Drosophila melanogaster' 1 $entity A . yes native no no . . . 17533 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 24 24 SG . 1 . 1 CYS 36 36 SG . . . . . . . . . . 17533 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 17533 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; WEWPWNRKXTKFXIXSXNXR DKWCRLNLGPAWGGRC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4435.077 _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 2LAQ . "Solution Structure Of The Sex Peptide From Drosophila Melanogaster" . . . . . 100.00 36 100.00 100.00 9.81e-12 . . . . 17533 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 . TRP . 17533 1 2 . GLU . 17533 1 3 . TRP . 17533 1 4 . PRO . 17533 1 5 . TRP . 17533 1 6 . ASN . 17533 1 7 . ARG . 17533 1 8 . LYS . 17533 1 9 . HYP . 17533 1 10 . THR . 17533 1 11 . LYS . 17533 1 12 . PHE . 17533 1 13 . HYP . 17533 1 14 . ILE . 17533 1 15 . HYP . 17533 1 16 . SER . 17533 1 17 . HYP . 17533 1 18 . ASN . 17533 1 19 . HYP . 17533 1 20 . ARG . 17533 1 21 . ASP . 17533 1 22 . LYS . 17533 1 23 . TRP . 17533 1 24 . CYS . 17533 1 25 . ARG . 17533 1 26 . LEU . 17533 1 27 . ASN . 17533 1 28 . LEU . 17533 1 29 . GLY . 17533 1 30 . PRO . 17533 1 31 . ALA . 17533 1 32 . TRP . 17533 1 33 . GLY . 17533 1 34 . GLY . 17533 1 35 . ARG . 17533 1 36 . CYS . 17533 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 . TRP 1 1 17533 1 . GLU 2 2 17533 1 . TRP 3 3 17533 1 . PRO 4 4 17533 1 . TRP 5 5 17533 1 . ASN 6 6 17533 1 . ARG 7 7 17533 1 . LYS 8 8 17533 1 . HYP 9 9 17533 1 . THR 10 10 17533 1 . LYS 11 11 17533 1 . PHE 12 12 17533 1 . HYP 13 13 17533 1 . ILE 14 14 17533 1 . HYP 15 15 17533 1 . SER 16 16 17533 1 . HYP 17 17 17533 1 . ASN 18 18 17533 1 . HYP 19 19 17533 1 . ARG 20 20 17533 1 . ASP 21 21 17533 1 . LYS 22 22 17533 1 . TRP 23 23 17533 1 . CYS 24 24 17533 1 . ARG 25 25 17533 1 . LEU 26 26 17533 1 . ASN 27 27 17533 1 . LEU 28 28 17533 1 . GLY 29 29 17533 1 . PRO 30 30 17533 1 . ALA 31 31 17533 1 . TRP 32 32 17533 1 . GLY 33 33 17533 1 . GLY 34 34 17533 1 . ARG 35 35 17533 1 . CYS 36 36 17533 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 17533 _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 $entity . 7227 organism . 'Drosophila melanogaster' 'fruit fly' . . Eukaryota Metazoa Drosophila melanogaster . . . . . . . . . . . . . . . . . . . . . 17533 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 17533 _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 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17533 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HYP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HYP _Chem_comp.Entry_ID 17533 _Chem_comp.ID HYP _Chem_comp.Provenance . _Chem_comp.Name 4-HYDROXYPROLINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code HYP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2009-01-07 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code P _Chem_comp.Three_letter_code HYP _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 PRO _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 HYDROXYPROLINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O3' _Chem_comp.Formula_weight 131.130 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Mar 31 11:02:07 2011 ; _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 C1C(CNC1C(=O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 17533 HYP C1[C@H](CN[C@@H]1C(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17533 HYP InChI=1/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1/f/h8H InChI InChI 1.02b 17533 HYP O[C@H]1CN[C@@H](C1)C(O)=O SMILES_CANONICAL CACTVS 3.341 17533 HYP O[CH]1CN[CH](C1)C(O)=O SMILES CACTVS 3.341 17533 HYP O=C(O)C1NCC(O)C1 SMILES ACDLabs 10.04 17533 HYP PMMYEEVYMWASQN-FJFIVYRMDE InChIKey InChI 1.02b 17533 HYP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17533 HYP (4R)-4-hydroxy-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 17533 HYP 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 0 . . . . no no . . . . -3.366 . 16.585 . 44.188 . 0.168 1.360 -0.282 1 . 17533 HYP CA . CA . . C . . S 0 . . . . no no . . . . -2.955 . 15.768 . 43.044 . -0.384 -0.003 -0.493 2 . 17533 HYP C . C . . C . . N 0 . . . . no no . . . . -1.447 . 15.609 . 43.030 . -1.811 -0.072 -0.013 3 . 17533 HYP O . O . . O . . N 0 . . . . no no . . . . -0.722 . 16.484 . 43.503 . -2.233 0.764 0.750 4 . 17533 HYP CB . CB . . C . . N 0 . . . . no no . . . . -3.408 . 16.578 . 41.829 . 0.515 -0.924 0.359 5 . 17533 HYP CG . CG . . C . . R 0 . . . . no no . . . . -4.437 . 17.482 . 42.330 . 1.847 -0.159 0.505 6 . 17533 HYP CD . CD . . C . . N 0 . . . . no no . . . . -4.068 . 17.803 . 43.753 . 1.640 1.159 -0.271 7 . 17533 HYP OD1 . OD1 . . O . . N 0 . . . . no no . . . . -5.693 . 16.815 . 42.294 . 2.917 -0.911 -0.071 8 . 17533 HYP OXT . OXT . . O . . N 0 . . . . no yes . . . . -0.976 . 14.502 . 42.469 . -2.614 -1.063 -0.433 9 . 17533 HYP H . H . . H . . N 0 . . . . no yes . . . . -3.980 . 16.047 . 44.765 . -0.107 1.981 -1.028 10 . 17533 HYP HA . HA . . H . . N 0 . . . . no no . . . . -3.385 . 14.756 . 43.068 . -0.325 -0.278 -1.546 11 . 17533 HYP HB2 . HB2 . . H . . N 0 . . . . no no . . . . -2.567 . 17.141 . 41.398 . 0.066 -1.092 1.337 12 . 17533 HYP HB3 . HB3 . . H . . N 0 . . . . no no . . . . -3.790 . 15.930 . 41.026 . 0.678 -1.873 -0.153 13 . 17533 HYP HG . HG . . H . . N 0 . . . . no no . . . . -4.508 . 18.399 . 41.726 . 2.052 0.048 1.555 14 . 17533 HYP HD22 . HD22 . . H . . N 0 . . . . no no . . . . -4.956 . 18.005 . 44.370 . 2.018 1.065 -1.289 15 . 17533 HYP HD23 . HD23 . . H . . N 0 . . . . no no . . . . -3.457 . 18.713 . 43.848 . 2.132 1.985 0.243 16 . 17533 HYP HD1 . HD1 . . H . . N 0 . . . . no no . . . . -5.999 . 16.666 . 43.181 . 3.780 -0.479 -0.009 17 . 17533 HYP HXT . HXT . . H . . N 0 . . . . no yes . . . . -0.027 . 14.511 . 42.499 . -3.520 -1.066 -0.098 18 . 17533 HYP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 17533 HYP 2 . SING N CD no N 2 . 17533 HYP 3 . SING N H no N 3 . 17533 HYP 4 . SING CA C no N 4 . 17533 HYP 5 . SING CA CB no N 5 . 17533 HYP 6 . SING CA HA no N 6 . 17533 HYP 7 . DOUB C O no N 7 . 17533 HYP 8 . SING C OXT no N 8 . 17533 HYP 9 . SING CB CG no N 9 . 17533 HYP 10 . SING CB HB2 no N 10 . 17533 HYP 11 . SING CB HB3 no N 11 . 17533 HYP 12 . SING CG CD no N 12 . 17533 HYP 13 . SING CG OD1 no N 13 . 17533 HYP 14 . SING CG HG no N 14 . 17533 HYP 15 . SING CD HD22 no N 15 . 17533 HYP 16 . SING CD HD23 no N 16 . 17533 HYP 17 . SING OD1 HD1 no N 17 . 17533 HYP 18 . SING OXT HXT no N 18 . 17533 HYP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17533 _Sample.ID 1 _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 TSP 'natural abundance' . . 1 $entity . . . 0.7 3 mM . . . . 17533 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17533 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17533 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17533 _Sample.ID 2 _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 TSP 'natural abundance' . . 1 $entity . . . 0.7 3 mM . . . . 17533 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17533 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 17533 _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 'ionic strength' 0 . M 17533 1 pH 5 . pH 17533 1 pressure 1 . atm 17533 1 temperature 300 . K 17533 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 17533 _Software.ID 1 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 17533 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17533 1 'peak picking' 17533 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17533 _Software.ID 2 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17533 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17533 2 processing 17533 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 17533 _Software.ID 3 _Software.Name DYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Braun and Wuthrich' . . 17533 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17533 3 'structure solution' 17533 3 stop_ save_ save_SPSCAN _Software.Sf_category software _Software.Sf_framecode SPSCAN _Software.Entry_ID 17533 _Software.ID 4 _Software.Name SPSCAN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Glaser . . 17533 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak integration' 17533 4 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 17533 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17533 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 17533 _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 . 600 . . . 17533 1 2 spectrometer_2 Bruker Avance . 700 . . . 17533 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 17533 _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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17533 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17533 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17533 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17533 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17533 1 6 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17533 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17533 1 8 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17533 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 17533 _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 TSP 'methyl carbon' . . . . ppm 0 internal direct 1 . . . . . . . . . 17533 1 H 1 TSP 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . . . . . 17533 1 N 15 water protons . . . . ppm 0 internal indirect 0.101329118 . . . . . . . . . 17533 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 17533 _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 DQF-COSY' . . . 17533 1 2 '2D 1H-1H TOCSY' . . . 17533 1 3 '2D 1H-1H NOESY' . . . 17533 1 4 '2D 1H-15N HSQC' . . . 17533 1 5 '2D 1H-13C HSQC' . . . 17533 1 6 '2D DQF-COSY' . . . 17533 1 7 '2D 1H-1H TOCSY' . . . 17533 1 8 '2D 1H-1H NOESY' . . . 17533 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 TRP HA H 1 4.168 0.003 . 1 . . . A 1 TRP HA . 17533 1 2 . 1 1 1 1 TRP HB2 H 1 3.121 0.000 . 2 . . . A 1 TRP HB2 . 17533 1 3 . 1 1 1 1 TRP HB3 H 1 3.198 0.004 . 2 . . . A 1 TRP HB3 . 17533 1 4 . 1 1 1 1 TRP HD1 H 1 6.921 0.002 . 1 . . . A 1 TRP HD1 . 17533 1 5 . 1 1 1 1 TRP HE1 H 1 9.672 0.000 . 1 . . . A 1 TRP HE1 . 17533 1 6 . 1 1 1 1 TRP HE3 H 1 7.380 0.000 . 1 . . . A 1 TRP HE3 . 17533 1 7 . 1 1 1 1 TRP HZ2 H 1 7.358 0.001 . 1 . . . A 1 TRP HZ2 . 17533 1 8 . 1 1 1 1 TRP HZ3 H 1 6.730 0.000 . 1 . . . A 1 TRP HZ3 . 17533 1 9 . 1 1 1 1 TRP HH2 H 1 7.015 0.003 . 1 . . . A 1 TRP HH2 . 17533 1 10 . 1 1 1 1 TRP CA C 13 57.300 0.000 . 1 . . . A 1 TRP CA . 17533 1 11 . 1 1 1 1 TRP CB C 13 29.770 0.000 . 1 . . . A 1 TRP CB . 17533 1 12 . 1 1 1 1 TRP NE1 N 15 129.811 0.000 . 1 . . . A 1 TRP NE1 . 17533 1 13 . 1 1 2 2 GLU H H 1 8.088 0.000 . 1 . . . A 2 GLU H . 17533 1 14 . 1 1 2 2 GLU HA H 1 4.259 0.001 . 1 . . . A 2 GLU HA . 17533 1 15 . 1 1 2 2 GLU HB2 H 1 1.655 0.002 . 2 . . . A 2 GLU HB2 . 17533 1 16 . 1 1 2 2 GLU HB3 H 1 1.817 0.000 . 2 . . . A 2 GLU HB3 . 17533 1 17 . 1 1 2 2 GLU HG2 H 1 2.036 0.003 . 2 . . . A 2 GLU HG2 . 17533 1 18 . 1 1 2 2 GLU HG3 H 1 2.086 0.000 . 2 . . . A 2 GLU HG3 . 17533 1 19 . 1 1 2 2 GLU CA C 13 55.790 0.000 . 1 . . . A 2 GLU CA . 17533 1 20 . 1 1 2 2 GLU CB C 13 30.930 0.000 . 1 . . . A 2 GLU CB . 17533 1 21 . 1 1 2 2 GLU N N 15 123.180 0.000 . 1 . . . A 2 GLU N . 17533 1 22 . 1 1 3 3 TRP H H 1 8.143 0.002 . 1 . . . A 3 TRP H . 17533 1 23 . 1 1 3 3 TRP HA H 1 4.614 0.000 . 1 . . . A 3 TRP HA . 17533 1 24 . 1 1 3 3 TRP HB2 H 1 2.573 0.005 . 2 . . . A 3 TRP HB2 . 17533 1 25 . 1 1 3 3 TRP HB3 H 1 2.573 0.005 . 2 . . . A 3 TRP HB3 . 17533 1 26 . 1 1 3 3 TRP HD1 H 1 7.187 0.001 . 1 . . . A 3 TRP HD1 . 17533 1 27 . 1 1 3 3 TRP HE1 H 1 10.176 0.000 . 1 . . . A 3 TRP HE1 . 17533 1 28 . 1 1 3 3 TRP HE3 H 1 7.643 0.000 . 1 . . . A 3 TRP HE3 . 17533 1 29 . 1 1 3 3 TRP HZ2 H 1 7.507 0.001 . 1 . . . A 3 TRP HZ2 . 17533 1 30 . 1 1 3 3 TRP HZ3 H 1 7.250 0.000 . 1 . . . A 3 TRP HZ3 . 17533 1 31 . 1 1 3 3 TRP HH2 H 1 7.260 0.000 . 1 . . . A 3 TRP HH2 . 17533 1 32 . 1 1 3 3 TRP CA C 13 54.910 0.000 . 1 . . . A 3 TRP CA . 17533 1 33 . 1 1 3 3 TRP CB C 13 28.800 0.000 . 1 . . . A 3 TRP CB . 17533 1 34 . 1 1 3 3 TRP N N 15 123.710 0.000 . 1 . . . A 3 TRP N . 17533 1 35 . 1 1 3 3 TRP NE1 N 15 129.169 0.000 . 1 . . . A 3 TRP NE1 . 17533 1 36 . 1 1 4 4 PRO HA H 1 4.290 0.001 . 1 . . . A 4 PRO HA . 17533 1 37 . 1 1 4 4 PRO HB2 H 1 2.207 0.003 . 2 . . . A 4 PRO HB2 . 17533 1 38 . 1 1 4 4 PRO HB3 H 1 1.842 0.002 . 2 . . . A 4 PRO HB3 . 17533 1 39 . 1 1 4 4 PRO HG2 H 1 1.911 0.004 . 2 . . . A 4 PRO HG2 . 17533 1 40 . 1 1 4 4 PRO HG3 H 1 1.956 0.005 . 2 . . . A 4 PRO HG3 . 17533 1 41 . 1 1 4 4 PRO HD2 H 1 3.390 0.004 . 2 . . . A 4 PRO HD2 . 17533 1 42 . 1 1 4 4 PRO HD3 H 1 3.801 0.003 . 2 . . . A 4 PRO HD3 . 17533 1 43 . 1 1 4 4 PRO CA C 13 64.170 0.000 . 1 . . . A 4 PRO CA . 17533 1 44 . 1 1 4 4 PRO CB C 13 31.780 0.000 . 1 . . . A 4 PRO CB . 17533 1 45 . 1 1 5 5 TRP H H 1 7.371 0.001 . 1 . . . A 5 TRP H . 17533 1 46 . 1 1 5 5 TRP HA H 1 4.624 0.000 . 1 . . . A 5 TRP HA . 17533 1 47 . 1 1 5 5 TRP HB2 H 1 3.309 0.006 . 2 . . . A 5 TRP HB2 . 17533 1 48 . 1 1 5 5 TRP HB3 H 1 3.309 0.006 . 2 . . . A 5 TRP HB3 . 17533 1 49 . 1 1 5 5 TRP HD1 H 1 7.179 0.006 . 1 . . . A 5 TRP HD1 . 17533 1 50 . 1 1 5 5 TRP HE1 H 1 10.137 0.000 . 1 . . . A 5 TRP HE1 . 17533 1 51 . 1 1 5 5 TRP HE3 H 1 7.563 0.001 . 1 . . . A 5 TRP HE3 . 17533 1 52 . 1 1 5 5 TRP HZ2 H 1 7.469 0.000 . 1 . . . A 5 TRP HZ2 . 17533 1 53 . 1 1 5 5 TRP HZ3 H 1 7.169 0.000 . 1 . . . A 5 TRP HZ3 . 17533 1 54 . 1 1 5 5 TRP HH2 H 1 7.206 0.000 . 1 . . . A 5 TRP HH2 . 17533 1 55 . 1 1 5 5 TRP CA C 13 57.520 0.000 . 1 . . . A 5 TRP CA . 17533 1 56 . 1 1 5 5 TRP CB C 13 28.480 0.000 . 1 . . . A 5 TRP CB . 17533 1 57 . 1 1 5 5 TRP N N 15 117.357 0.000 . 1 . . . A 5 TRP N . 17533 1 58 . 1 1 5 5 TRP NE1 N 15 130.395 0.000 . 1 . . . A 5 TRP NE1 . 17533 1 59 . 1 1 6 6 ASN H H 1 7.959 0.001 . 1 . . . A 6 ASN H . 17533 1 60 . 1 1 6 6 ASN HA H 1 4.671 0.000 . 1 . . . A 6 ASN HA . 17533 1 61 . 1 1 6 6 ASN HB2 H 1 2.590 0.000 . 2 . . . A 6 ASN HB2 . 17533 1 62 . 1 1 6 6 ASN HB3 H 1 2.590 0.000 . 2 . . . A 6 ASN HB3 . 17533 1 63 . 1 1 6 6 ASN HD21 H 1 6.875 0.003 . 2 . . . A 6 ASN HD21 . 17533 1 64 . 1 1 6 6 ASN HD22 H 1 7.570 0.002 . 2 . . . A 6 ASN HD22 . 17533 1 65 . 1 1 6 6 ASN CA C 13 53.140 0.000 . 1 . . . A 6 ASN CA . 17533 1 66 . 1 1 6 6 ASN CB C 13 38.510 0.000 . 1 . . . A 6 ASN CB . 17533 1 67 . 1 1 6 6 ASN N N 15 119.590 0.000 . 1 . . . A 6 ASN N . 17533 1 68 . 1 1 6 6 ASN ND2 N 15 111.560 0.000 . 1 . . . A 6 ASN ND2 . 17533 1 69 . 1 1 7 7 ARG H H 1 7.806 0.000 . 1 . . . A 7 ARG H . 17533 1 70 . 1 1 7 7 ARG HA H 1 4.246 0.002 . 1 . . . A 7 ARG HA . 17533 1 71 . 1 1 7 7 ARG HB2 H 1 1.658 0.006 . 2 . . . A 7 ARG HB2 . 17533 1 72 . 1 1 7 7 ARG HB3 H 1 1.806 0.000 . 2 . . . A 7 ARG HB3 . 17533 1 73 . 1 1 7 7 ARG HG2 H 1 1.515 0.003 . 2 . . . A 7 ARG HG2 . 17533 1 74 . 1 1 7 7 ARG HG3 H 1 1.565 0.004 . 2 . . . A 7 ARG HG3 . 17533 1 75 . 1 1 7 7 ARG HD2 H 1 3.073 0.000 . 2 . . . A 7 ARG HD2 . 17533 1 76 . 1 1 7 7 ARG HD3 H 1 3.073 0.000 . 2 . . . A 7 ARG HD3 . 17533 1 77 . 1 1 7 7 ARG CA C 13 55.920 0.000 . 1 . . . A 7 ARG CA . 17533 1 78 . 1 1 7 7 ARG CB C 13 31.480 0.000 . 1 . . . A 7 ARG CB . 17533 1 79 . 1 1 7 7 ARG N N 15 120.540 0.000 . 1 . . . A 7 ARG N . 17533 1 80 . 1 1 8 8 LYS H H 1 8.291 0.001 . 1 . . . A 8 LYS H . 17533 1 81 . 1 1 8 8 LYS HA H 1 4.477 0.001 . 1 . . . A 8 LYS HA . 17533 1 82 . 1 1 8 8 LYS HB2 H 1 1.665 0.001 . 2 . . . A 8 LYS HB2 . 17533 1 83 . 1 1 8 8 LYS HB3 H 1 1.765 0.002 . 2 . . . A 8 LYS HB3 . 17533 1 84 . 1 1 8 8 LYS HG2 H 1 1.401 0.000 . 2 . . . A 8 LYS HG2 . 17533 1 85 . 1 1 8 8 LYS HG3 H 1 1.401 0.000 . 2 . . . A 8 LYS HG3 . 17533 1 86 . 1 1 8 8 LYS HD2 H 1 1.657 0.000 . 2 . . . A 8 LYS HD2 . 17533 1 87 . 1 1 8 8 LYS HD3 H 1 1.657 0.000 . 2 . . . A 8 LYS HD3 . 17533 1 88 . 1 1 8 8 LYS HE2 H 1 2.978 0.000 . 2 . . . A 8 LYS HE2 . 17533 1 89 . 1 1 8 8 LYS HE3 H 1 2.978 0.000 . 2 . . . A 8 LYS HE3 . 17533 1 90 . 1 1 8 8 LYS CA C 13 55.630 0.000 . 1 . . . A 8 LYS CA . 17533 1 91 . 1 1 8 8 LYS CB C 13 32.620 0.000 . 1 . . . A 8 LYS CB . 17533 1 92 . 1 1 8 8 LYS N N 15 123.810 0.000 . 1 . . . A 8 LYS N . 17533 1 93 . 1 1 9 9 HYP CA C 13 61.960 0.000 . 1 . . . A 9 HYP CA . 17533 1 94 . 1 1 9 9 HYP CB C 13 39.920 0.000 . 1 . . . A 9 HYP CB . 17533 1 95 . 1 1 9 9 HYP CG C 13 72.660 0.000 . 1 . . . A 9 HYP CG . 17533 1 96 . 1 1 9 9 HYP HA H 1 4.582 0.000 . 1 . . . A 9 HYP HA . 17533 1 97 . 1 1 9 9 HYP HB2 H 1 1.964 0.003 . 2 . . . A 9 HYP HB2 . 17533 1 98 . 1 1 9 9 HYP HB3 H 1 2.319 0.002 . 2 . . . A 9 HYP HB3 . 17533 1 99 . 1 1 9 9 HYP HD2 H 1 3.689 0.000 . 2 . . . A 9 HYP HD2 . 17533 1 100 . 1 1 9 9 HYP HD3 H 1 3.766 0.001 . 2 . . . A 9 HYP HD3 . 17533 1 101 . 1 1 9 9 HYP HG H 1 4.555 0.002 . 1 . . . A 9 HYP HG . 17533 1 102 . 1 1 10 10 THR H H 1 8.359 0.000 . 1 . . . A 10 THR H . 17533 1 103 . 1 1 10 10 THR HA H 1 4.273 0.000 . 1 . . . A 10 THR HA . 17533 1 104 . 1 1 10 10 THR HB H 1 4.124 0.002 . 1 . . . A 10 THR HB . 17533 1 105 . 1 1 10 10 THR HG21 H 1 1.137 0.003 . 1 . . . A 10 THR HG21 . 17533 1 106 . 1 1 10 10 THR HG22 H 1 1.137 0.003 . 1 . . . A 10 THR HG22 . 17533 1 107 . 1 1 10 10 THR HG23 H 1 1.137 0.003 . 1 . . . A 10 THR HG23 . 17533 1 108 . 1 1 10 10 THR CA C 13 61.840 0.000 . 1 . . . A 10 THR CA . 17533 1 109 . 1 1 10 10 THR CB C 13 70.060 0.000 . 1 . . . A 10 THR CB . 17533 1 110 . 1 1 10 10 THR CG2 C 13 21.680 0.000 . 1 . . . A 10 THR CG2 . 17533 1 111 . 1 1 10 10 THR N N 15 118.840 0.000 . 1 . . . A 10 THR N . 17533 1 112 . 1 1 11 11 LYS H H 1 8.171 0.001 . 1 . . . A 11 LYS H . 17533 1 113 . 1 1 11 11 LYS HA H 1 4.276 0.000 . 1 . . . A 11 LYS HA . 17533 1 114 . 1 1 11 11 LYS HB2 H 1 1.616 0.002 . 2 . . . A 11 LYS HB2 . 17533 1 115 . 1 1 11 11 LYS HB3 H 1 1.690 0.003 . 2 . . . A 11 LYS HB3 . 17533 1 116 . 1 1 11 11 LYS HG2 H 1 1.243 0.009 . 2 . . . A 11 LYS HG2 . 17533 1 117 . 1 1 11 11 LYS HG3 H 1 1.304 0.000 . 2 . . . A 11 LYS HG3 . 17533 1 118 . 1 1 11 11 LYS HD2 H 1 1.626 0.000 . 2 . . . A 11 LYS HD2 . 17533 1 119 . 1 1 11 11 LYS HD3 H 1 1.626 0.000 . 2 . . . A 11 LYS HD3 . 17533 1 120 . 1 1 11 11 LYS HE2 H 1 2.946 0.000 . 2 . . . A 11 LYS HE2 . 17533 1 121 . 1 1 11 11 LYS HE3 H 1 2.946 0.000 . 2 . . . A 11 LYS HE3 . 17533 1 122 . 1 1 11 11 LYS CA C 13 56.160 0.000 . 1 . . . A 11 LYS CA . 17533 1 123 . 1 1 11 11 LYS CB C 13 33.360 0.000 . 1 . . . A 11 LYS CB . 17533 1 124 . 1 1 11 11 LYS N N 15 123.510 0.000 . 1 . . . A 11 LYS N . 17533 1 125 . 1 1 12 12 PHE H H 1 8.226 0.001 . 1 . . . A 12 PHE H . 17533 1 126 . 1 1 12 12 PHE HA H 1 4.902 0.002 . 1 . . . A 12 PHE HA . 17533 1 127 . 1 1 12 12 PHE HB2 H 1 2.893 0.004 . 2 . . . A 12 PHE HB2 . 17533 1 128 . 1 1 12 12 PHE HB3 H 1 3.141 0.004 . 2 . . . A 12 PHE HB3 . 17533 1 129 . 1 1 12 12 PHE HD1 H 1 7.294 0.004 . 3 . . . A 12 PHE HD1 . 17533 1 130 . 1 1 12 12 PHE HD2 H 1 7.294 0.004 . 3 . . . A 12 PHE HD2 . 17533 1 131 . 1 1 12 12 PHE HE1 H 1 7.352 0.001 . 3 . . . A 12 PHE HE1 . 17533 1 132 . 1 1 12 12 PHE HE2 H 1 7.352 0.001 . 3 . . . A 12 PHE HE2 . 17533 1 133 . 1 1 12 12 PHE CA C 13 55.540 0.000 . 1 . . . A 12 PHE CA . 17533 1 134 . 1 1 12 12 PHE CB C 13 39.400 0.000 . 1 . . . A 12 PHE CB . 17533 1 135 . 1 1 12 12 PHE N N 15 122.070 0.000 . 1 . . . A 12 PHE N . 17533 1 136 . 1 1 13 13 HYP CA C 13 61.960 0.000 . 1 . . . A 13 HYP CA . 17533 1 137 . 1 1 13 13 HYP CB C 13 39.870 0.000 . 1 . . . A 13 HYP CB . 17533 1 138 . 1 1 13 13 HYP CG C 13 72.660 0.000 . 1 . . . A 13 HYP CG . 17533 1 139 . 1 1 13 13 HYP HA H 1 4.573 0.000 . 1 . . . A 13 HYP HA . 17533 1 140 . 1 1 13 13 HYP HB2 H 1 2.014 0.003 . 2 . . . A 13 HYP HB2 . 17533 1 141 . 1 1 13 13 HYP HB3 H 1 2.296 0.000 . 2 . . . A 13 HYP HB3 . 17533 1 142 . 1 1 13 13 HYP HD2 H 1 3.700 0.002 . 2 . . . A 13 HYP HD2 . 17533 1 143 . 1 1 13 13 HYP HD3 H 1 3.820 0.003 . 2 . . . A 13 HYP HD3 . 17533 1 144 . 1 1 13 13 HYP HG H 1 4.571 0.000 . 1 . . . A 13 HYP HG . 17533 1 145 . 1 1 14 14 ILE H H 1 8.399 0.000 . 1 . . . A 14 ILE H . 17533 1 146 . 1 1 14 14 ILE HA H 1 4.470 0.003 . 1 . . . A 14 ILE HA . 17533 1 147 . 1 1 14 14 ILE HB H 1 1.880 0.006 . 1 . . . A 14 ILE HB . 17533 1 148 . 1 1 14 14 ILE HG12 H 1 1.229 0.004 . 2 . . . A 14 ILE HG12 . 17533 1 149 . 1 1 14 14 ILE HG13 H 1 1.575 0.003 . 2 . . . A 14 ILE HG13 . 17533 1 150 . 1 1 14 14 ILE HG21 H 1 0.993 0.001 . 1 . . . A 14 ILE HG21 . 17533 1 151 . 1 1 14 14 ILE HG22 H 1 0.993 0.001 . 1 . . . A 14 ILE HG22 . 17533 1 152 . 1 1 14 14 ILE HG23 H 1 0.993 0.001 . 1 . . . A 14 ILE HG23 . 17533 1 153 . 1 1 14 14 ILE HD11 H 1 0.911 0.000 . 1 . . . A 14 ILE HD11 . 17533 1 154 . 1 1 14 14 ILE HD12 H 1 0.911 0.000 . 1 . . . A 14 ILE HD12 . 17533 1 155 . 1 1 14 14 ILE HD13 H 1 0.911 0.000 . 1 . . . A 14 ILE HD13 . 17533 1 156 . 1 1 14 14 ILE CA C 13 58.940 0.000 . 1 . . . A 14 ILE CA . 17533 1 157 . 1 1 14 14 ILE CB C 13 39.050 0.000 . 1 . . . A 14 ILE CB . 17533 1 158 . 1 1 14 14 ILE CG2 C 13 17.300 0.000 . 1 . . . A 14 ILE CG2 . 17533 1 159 . 1 1 14 14 ILE CD1 C 13 13.100 0.000 . 1 . . . A 14 ILE CD1 . 17533 1 160 . 1 1 14 14 ILE N N 15 123.240 0.000 . 1 . . . A 14 ILE N . 17533 1 161 . 1 1 15 15 HYP CA C 13 61.960 0.000 . 1 . . . A 15 HYP CA . 17533 1 162 . 1 1 15 15 HYP CB C 13 39.920 0.000 . 1 . . . A 15 HYP CB . 17533 1 163 . 1 1 15 15 HYP CG C 13 72.660 0.000 . 1 . . . A 15 HYP CG . 17533 1 164 . 1 1 15 15 HYP HA H 1 4.583 0.000 . 1 . . . A 15 HYP HA . 17533 1 165 . 1 1 15 15 HYP HB2 H 1 2.040 0.003 . 2 . . . A 15 HYP HB2 . 17533 1 166 . 1 1 15 15 HYP HB3 H 1 2.341 0.000 . 2 . . . A 15 HYP HB3 . 17533 1 167 . 1 1 15 15 HYP HD2 H 1 3.823 0.001 . 2 . . . A 15 HYP HD2 . 17533 1 168 . 1 1 15 15 HYP HD3 H 1 3.936 0.003 . 2 . . . A 15 HYP HD3 . 17533 1 169 . 1 1 15 15 HYP HG H 1 4.585 0.000 . 1 . . . A 15 HYP HG . 17533 1 170 . 1 1 16 16 SER H H 1 8.583 0.000 . 1 . . . A 16 SER H . 17533 1 171 . 1 1 16 16 SER HA H 1 4.729 0.000 . 1 . . . A 16 SER HA . 17533 1 172 . 1 1 16 16 SER HB2 H 1 3.843 0.000 . 2 . . . A 16 SER HB2 . 17533 1 173 . 1 1 16 16 SER HB3 H 1 3.843 0.000 . 2 . . . A 16 SER HB3 . 17533 1 174 . 1 1 16 16 SER CA C 13 56.600 0.000 . 1 . . . A 16 SER CA . 17533 1 175 . 1 1 16 16 SER CB C 13 63.340 0.000 . 1 . . . A 16 SER CB . 17533 1 176 . 1 1 16 16 SER N N 15 118.680 0.000 . 1 . . . A 16 SER N . 17533 1 177 . 1 1 17 17 HYP CA C 13 61.920 0.000 . 1 . . . A 17 HYP CA . 17533 1 178 . 1 1 17 17 HYP CB C 13 39.920 0.000 . 1 . . . A 17 HYP CB . 17533 1 179 . 1 1 17 17 HYP CG C 13 72.660 0.000 . 1 . . . A 17 HYP CG . 17533 1 180 . 1 1 17 17 HYP HA H 1 4.570 0.000 . 1 . . . A 17 HYP HA . 17533 1 181 . 1 1 17 17 HYP HB2 H 1 2.023 0.002 . 2 . . . A 17 HYP HB2 . 17533 1 182 . 1 1 17 17 HYP HB3 H 1 2.316 0.003 . 2 . . . A 17 HYP HB3 . 17533 1 183 . 1 1 17 17 HYP HD2 H 1 3.831 0.003 . 2 . . . A 17 HYP HD2 . 17533 1 184 . 1 1 17 17 HYP HD3 H 1 3.831 0.003 . 2 . . . A 17 HYP HD3 . 17533 1 185 . 1 1 17 17 HYP HG H 1 4.570 0.000 . 1 . . . A 17 HYP HG . 17533 1 186 . 1 1 18 18 ASN H H 1 8.762 0.001 . 1 . . . A 18 ASN H . 17533 1 187 . 1 1 18 18 ASN HA H 1 4.962 0.002 . 1 . . . A 18 ASN HA . 17533 1 188 . 1 1 18 18 ASN HB2 H 1 2.762 0.003 . 2 . . . A 18 ASN HB2 . 17533 1 189 . 1 1 18 18 ASN HB3 H 1 2.896 0.004 . 2 . . . A 18 ASN HB3 . 17533 1 190 . 1 1 18 18 ASN HD21 H 1 6.976 0.003 . 2 . . . A 18 ASN HD21 . 17533 1 191 . 1 1 18 18 ASN HD22 H 1 7.700 0.000 . 2 . . . A 18 ASN HD22 . 17533 1 192 . 1 1 18 18 ASN CA C 13 51.350 0.000 . 1 . . . A 18 ASN CA . 17533 1 193 . 1 1 18 18 ASN CB C 13 39.080 0.000 . 1 . . . A 18 ASN CB . 17533 1 194 . 1 1 18 18 ASN N N 15 121.030 0.000 . 1 . . . A 18 ASN N . 17533 1 195 . 1 1 18 18 ASN ND2 N 15 113.270 0.000 . 1 . . . A 18 ASN ND2 . 17533 1 196 . 1 1 19 19 HYP CA C 13 63.060 0.000 . 1 . . . A 19 HYP CA . 17533 1 197 . 1 1 19 19 HYP CB C 13 40.070 0.000 . 1 . . . A 19 HYP CB . 17533 1 198 . 1 1 19 19 HYP HA H 1 4.515 0.001 . 1 . . . A 19 HYP HA . 17533 1 199 . 1 1 19 19 HYP HB2 H 1 2.095 0.003 . 2 . . . A 19 HYP HB2 . 17533 1 200 . 1 1 19 19 HYP HB3 H 1 2.396 0.001 . 2 . . . A 19 HYP HB3 . 17533 1 201 . 1 1 19 19 HYP HD2 H 1 3.911 0.002 . 2 . . . A 19 HYP HD2 . 17533 1 202 . 1 1 19 19 HYP HD3 H 1 3.911 0.002 . 2 . . . A 19 HYP HD3 . 17533 1 203 . 1 1 19 19 HYP HG H 1 4.612 0.000 . 1 . . . A 19 HYP HG . 17533 1 204 . 1 1 20 20 ARG H H 1 8.356 0.001 . 1 . . . A 20 ARG H . 17533 1 205 . 1 1 20 20 ARG HA H 1 4.111 0.004 . 1 . . . A 20 ARG HA . 17533 1 206 . 1 1 20 20 ARG HB2 H 1 1.725 0.000 . 2 . . . A 20 ARG HB2 . 17533 1 207 . 1 1 20 20 ARG HB3 H 1 1.819 0.002 . 2 . . . A 20 ARG HB3 . 17533 1 208 . 1 1 20 20 ARG HG2 H 1 1.617 0.000 . 2 . . . A 20 ARG HG2 . 17533 1 209 . 1 1 20 20 ARG HG3 H 1 1.617 0.000 . 2 . . . A 20 ARG HG3 . 17533 1 210 . 1 1 20 20 ARG CA C 13 55.890 0.000 . 1 . . . A 20 ARG CA . 17533 1 211 . 1 1 20 20 ARG CB C 13 30.420 0.000 . 1 . . . A 20 ARG CB . 17533 1 212 . 1 1 20 20 ARG N N 15 118.840 0.000 . 1 . . . A 20 ARG N . 17533 1 213 . 1 1 21 21 ASP H H 1 8.047 0.001 . 1 . . . A 21 ASP H . 17533 1 214 . 1 1 21 21 ASP HA H 1 4.497 0.000 . 1 . . . A 21 ASP HA . 17533 1 215 . 1 1 21 21 ASP HB2 H 1 2.675 0.003 . 2 . . . A 21 ASP HB2 . 17533 1 216 . 1 1 21 21 ASP HB3 H 1 2.675 0.003 . 2 . . . A 21 ASP HB3 . 17533 1 217 . 1 1 21 21 ASP CA C 13 54.300 0.000 . 1 . . . A 21 ASP CA . 17533 1 218 . 1 1 21 21 ASP CB C 13 41.330 0.000 . 1 . . . A 21 ASP CB . 17533 1 219 . 1 1 21 21 ASP N N 15 119.900 0.000 . 1 . . . A 21 ASP N . 17533 1 220 . 1 1 22 22 LYS H H 1 7.992 0.000 . 1 . . . A 22 LYS H . 17533 1 221 . 1 1 22 22 LYS HA H 1 4.103 0.003 . 1 . . . A 22 LYS HA . 17533 1 222 . 1 1 22 22 LYS HB2 H 1 1.700 0.001 . 2 . . . A 22 LYS HB2 . 17533 1 223 . 1 1 22 22 LYS HB3 H 1 1.700 0.001 . 2 . . . A 22 LYS HB3 . 17533 1 224 . 1 1 22 22 LYS HG2 H 1 1.238 0.002 . 2 . . . A 22 LYS HG2 . 17533 1 225 . 1 1 22 22 LYS HG3 H 1 1.238 0.002 . 2 . . . A 22 LYS HG3 . 17533 1 226 . 1 1 22 22 LYS HD2 H 1 1.575 0.000 . 2 . . . A 22 LYS HD2 . 17533 1 227 . 1 1 22 22 LYS HD3 H 1 1.575 0.000 . 2 . . . A 22 LYS HD3 . 17533 1 228 . 1 1 22 22 LYS HE2 H 1 2.864 0.000 . 2 . . . A 22 LYS HE2 . 17533 1 229 . 1 1 22 22 LYS HE3 H 1 2.864 0.000 . 2 . . . A 22 LYS HE3 . 17533 1 230 . 1 1 22 22 LYS CA C 13 56.350 0.000 . 1 . . . A 22 LYS CA . 17533 1 231 . 1 1 22 22 LYS CB C 13 32.720 0.000 . 1 . . . A 22 LYS CB . 17533 1 232 . 1 1 22 22 LYS N N 15 120.130 0.000 . 1 . . . A 22 LYS N . 17533 1 233 . 1 1 23 23 TRP H H 1 7.995 0.002 . 1 . . . A 23 TRP H . 17533 1 234 . 1 1 23 23 TRP HA H 1 4.554 0.002 . 1 . . . A 23 TRP HA . 17533 1 235 . 1 1 23 23 TRP HB2 H 1 3.260 0.003 . 2 . . . A 23 TRP HB2 . 17533 1 236 . 1 1 23 23 TRP HB3 H 1 3.334 0.002 . 2 . . . A 23 TRP HB3 . 17533 1 237 . 1 1 23 23 TRP HD1 H 1 7.240 0.002 . 1 . . . A 23 TRP HD1 . 17533 1 238 . 1 1 23 23 TRP HE1 H 1 10.149 0.003 . 1 . . . A 23 TRP HE1 . 17533 1 239 . 1 1 23 23 TRP HE3 H 1 7.554 0.001 . 1 . . . A 23 TRP HE3 . 17533 1 240 . 1 1 23 23 TRP HZ3 H 1 7.113 0.000 . 1 . . . A 23 TRP HZ3 . 17533 1 241 . 1 1 23 23 TRP CA C 13 57.760 0.000 . 1 . . . A 23 TRP CA . 17533 1 242 . 1 1 23 23 TRP CB C 13 29.630 0.000 . 1 . . . A 23 TRP CB . 17533 1 243 . 1 1 23 23 TRP N N 15 120.070 0.000 . 1 . . . A 23 TRP N . 17533 1 244 . 1 1 23 23 TRP NE1 N 15 129.405 0.000 . 1 . . . A 23 TRP NE1 . 17533 1 245 . 1 1 24 24 CYS H H 1 8.268 0.000 . 1 . . . A 24 CYS H . 17533 1 246 . 1 1 24 24 CYS HA H 1 4.460 0.004 . 1 . . . A 24 CYS HA . 17533 1 247 . 1 1 24 24 CYS HB2 H 1 3.039 0.004 . 2 . . . A 24 CYS HB2 . 17533 1 248 . 1 1 24 24 CYS HB3 H 1 3.039 0.004 . 2 . . . A 24 CYS HB3 . 17533 1 249 . 1 1 24 24 CYS CA C 13 57.300 0.000 . 1 . . . A 24 CYS CA . 17533 1 250 . 1 1 24 24 CYS CB C 13 40.740 0.000 . 1 . . . A 24 CYS CB . 17533 1 251 . 1 1 24 24 CYS N N 15 118.950 0.000 . 1 . . . A 24 CYS N . 17533 1 252 . 1 1 25 25 ARG H H 1 8.165 0.001 . 1 . . . A 25 ARG H . 17533 1 253 . 1 1 25 25 ARG HA H 1 4.164 0.002 . 1 . . . A 25 ARG HA . 17533 1 254 . 1 1 25 25 ARG HB2 H 1 1.701 0.002 . 2 . . . A 25 ARG HB2 . 17533 1 255 . 1 1 25 25 ARG HB3 H 1 1.799 0.002 . 2 . . . A 25 ARG HB3 . 17533 1 256 . 1 1 25 25 ARG HG2 H 1 1.551 0.002 . 2 . . . A 25 ARG HG2 . 17533 1 257 . 1 1 25 25 ARG HG3 H 1 1.551 0.002 . 2 . . . A 25 ARG HG3 . 17533 1 258 . 1 1 25 25 ARG HD2 H 1 3.101 0.000 . 2 . . . A 25 ARG HD2 . 17533 1 259 . 1 1 25 25 ARG HD3 H 1 3.101 0.000 . 2 . . . A 25 ARG HD3 . 17533 1 260 . 1 1 25 25 ARG CA C 13 56.310 0.000 . 1 . . . A 25 ARG CA . 17533 1 261 . 1 1 25 25 ARG CB C 13 30.420 0.000 . 1 . . . A 25 ARG CB . 17533 1 262 . 1 1 25 25 ARG CG C 13 29.250 0.000 . 1 . . . A 25 ARG CG . 17533 1 263 . 1 1 25 25 ARG N N 15 121.070 0.000 . 1 . . . A 25 ARG N . 17533 1 264 . 1 1 26 26 LEU H H 1 7.833 0.001 . 1 . . . A 26 LEU H . 17533 1 265 . 1 1 26 26 LEU HA H 1 4.243 0.000 . 1 . . . A 26 LEU HA . 17533 1 266 . 1 1 26 26 LEU HB2 H 1 1.522 0.002 . 2 . . . A 26 LEU HB2 . 17533 1 267 . 1 1 26 26 LEU HB3 H 1 1.650 0.003 . 2 . . . A 26 LEU HB3 . 17533 1 268 . 1 1 26 26 LEU HG H 1 1.584 0.002 . 1 . . . A 26 LEU HG . 17533 1 269 . 1 1 26 26 LEU HD11 H 1 0.844 0.003 . 1 . . . A 26 LEU HD11 . 17533 1 270 . 1 1 26 26 LEU HD12 H 1 0.844 0.003 . 1 . . . A 26 LEU HD12 . 17533 1 271 . 1 1 26 26 LEU HD13 H 1 0.844 0.003 . 1 . . . A 26 LEU HD13 . 17533 1 272 . 1 1 26 26 LEU HD21 H 1 0.877 0.003 . 1 . . . A 26 LEU HD21 . 17533 1 273 . 1 1 26 26 LEU HD22 H 1 0.877 0.003 . 1 . . . A 26 LEU HD22 . 17533 1 274 . 1 1 26 26 LEU HD23 H 1 0.877 0.003 . 1 . . . A 26 LEU HD23 . 17533 1 275 . 1 1 26 26 LEU CA C 13 55.950 0.000 . 1 . . . A 26 LEU CA . 17533 1 276 . 1 1 26 26 LEU CB C 13 42.520 0.000 . 1 . . . A 26 LEU CB . 17533 1 277 . 1 1 26 26 LEU N N 15 119.870 0.000 . 1 . . . A 26 LEU N . 17533 1 278 . 1 1 27 27 ASN H H 1 8.078 0.002 . 1 . . . A 27 ASN H . 17533 1 279 . 1 1 27 27 ASN HA H 1 4.481 0.000 . 1 . . . A 27 ASN HA . 17533 1 280 . 1 1 27 27 ASN HB2 H 1 2.447 0.000 . 2 . . . A 27 ASN HB2 . 17533 1 281 . 1 1 27 27 ASN HB3 H 1 2.652 0.000 . 2 . . . A 27 ASN HB3 . 17533 1 282 . 1 1 27 27 ASN HD21 H 1 6.720 0.004 . 2 . . . A 27 ASN HD21 . 17533 1 283 . 1 1 27 27 ASN HD22 H 1 7.248 0.000 . 2 . . . A 27 ASN HD22 . 17533 1 284 . 1 1 27 27 ASN CA C 13 53.950 0.000 . 1 . . . A 27 ASN CA . 17533 1 285 . 1 1 27 27 ASN CB C 13 38.480 0.000 . 1 . . . A 27 ASN CB . 17533 1 286 . 1 1 27 27 ASN N N 15 117.025 0.000 . 1 . . . A 27 ASN N . 17533 1 287 . 1 1 27 27 ASN ND2 N 15 112.700 0.000 . 1 . . . A 27 ASN ND2 . 17533 1 288 . 1 1 28 28 LEU H H 1 7.976 0.001 . 1 . . . A 28 LEU H . 17533 1 289 . 1 1 28 28 LEU HA H 1 4.362 0.002 . 1 . . . A 28 LEU HA . 17533 1 290 . 1 1 28 28 LEU HB2 H 1 1.470 0.003 . 2 . . . A 28 LEU HB2 . 17533 1 291 . 1 1 28 28 LEU HB3 H 1 1.574 0.000 . 2 . . . A 28 LEU HB3 . 17533 1 292 . 1 1 28 28 LEU HG H 1 1.471 0.000 . 1 . . . A 28 LEU HG . 17533 1 293 . 1 1 28 28 LEU HD11 H 1 0.725 0.004 . 2 . . . A 28 LEU HD11 . 17533 1 294 . 1 1 28 28 LEU HD12 H 1 0.725 0.004 . 2 . . . A 28 LEU HD12 . 17533 1 295 . 1 1 28 28 LEU HD13 H 1 0.725 0.004 . 2 . . . A 28 LEU HD13 . 17533 1 296 . 1 1 28 28 LEU HD21 H 1 0.725 0.004 . 2 . . . A 28 LEU HD21 . 17533 1 297 . 1 1 28 28 LEU HD22 H 1 0.725 0.004 . 2 . . . A 28 LEU HD22 . 17533 1 298 . 1 1 28 28 LEU HD23 H 1 0.725 0.004 . 2 . . . A 28 LEU HD23 . 17533 1 299 . 1 1 28 28 LEU CA C 13 55.130 0.000 . 1 . . . A 28 LEU CA . 17533 1 300 . 1 1 28 28 LEU CB C 13 42.620 0.000 . 1 . . . A 28 LEU CB . 17533 1 301 . 1 1 28 28 LEU N N 15 120.260 0.000 . 1 . . . A 28 LEU N . 17533 1 302 . 1 1 29 29 GLY H H 1 8.050 0.001 . 1 . . . A 29 GLY H . 17533 1 303 . 1 1 29 29 GLY HA2 H 1 3.976 0.000 . 2 . . . A 29 GLY HA2 . 17533 1 304 . 1 1 29 29 GLY HA3 H 1 4.245 0.000 . 2 . . . A 29 GLY HA3 . 17533 1 305 . 1 1 29 29 GLY CA C 13 44.943 0.000 . 1 . . . A 29 GLY CA . 17533 1 306 . 1 1 29 29 GLY N N 15 108.780 0.000 . 1 . . . A 29 GLY N . 17533 1 307 . 1 1 30 30 PRO HA H 1 4.369 0.001 . 1 . . . A 30 PRO HA . 17533 1 308 . 1 1 30 30 PRO HB2 H 1 2.214 0.001 . 2 . . . A 30 PRO HB2 . 17533 1 309 . 1 1 30 30 PRO HB3 H 1 1.813 0.002 . 2 . . . A 30 PRO HB3 . 17533 1 310 . 1 1 30 30 PRO HG2 H 1 1.962 0.003 . 2 . . . A 30 PRO HG2 . 17533 1 311 . 1 1 30 30 PRO HG3 H 1 1.962 0.003 . 2 . . . A 30 PRO HG3 . 17533 1 312 . 1 1 30 30 PRO HD2 H 1 3.586 0.003 . 2 . . . A 30 PRO HD2 . 17533 1 313 . 1 1 30 30 PRO HD3 H 1 3.685 0.000 . 2 . . . A 30 PRO HD3 . 17533 1 314 . 1 1 30 30 PRO CA C 13 64.070 0.000 . 1 . . . A 30 PRO CA . 17533 1 315 . 1 1 30 30 PRO CB C 13 32.140 0.000 . 1 . . . A 30 PRO CB . 17533 1 316 . 1 1 31 31 ALA H H 1 8.308 0.002 . 1 . . . A 31 ALA H . 17533 1 317 . 1 1 31 31 ALA HA H 1 4.174 0.002 . 1 . . . A 31 ALA HA . 17533 1 318 . 1 1 31 31 ALA HB1 H 1 1.248 0.001 . 1 . . . A 31 ALA HB1 . 17533 1 319 . 1 1 31 31 ALA HB2 H 1 1.248 0.001 . 1 . . . A 31 ALA HB2 . 17533 1 320 . 1 1 31 31 ALA HB3 H 1 1.248 0.001 . 1 . . . A 31 ALA HB3 . 17533 1 321 . 1 1 31 31 ALA CA C 13 52.800 0.000 . 1 . . . A 31 ALA CA . 17533 1 322 . 1 1 31 31 ALA CB C 13 18.700 0.000 . 1 . . . A 31 ALA CB . 17533 1 323 . 1 1 31 31 ALA N N 15 122.230 0.000 . 1 . . . A 31 ALA N . 17533 1 324 . 1 1 32 32 TRP H H 1 7.720 0.002 . 1 . . . A 32 TRP H . 17533 1 325 . 1 1 32 32 TRP HA H 1 4.562 0.000 . 1 . . . A 32 TRP HA . 17533 1 326 . 1 1 32 32 TRP HB2 H 1 3.213 0.003 . 2 . . . A 32 TRP HB2 . 17533 1 327 . 1 1 32 32 TRP HB3 H 1 3.337 0.004 . 2 . . . A 32 TRP HB3 . 17533 1 328 . 1 1 32 32 TRP HD1 H 1 7.224 0.001 . 1 . . . A 32 TRP HD1 . 17533 1 329 . 1 1 32 32 TRP HE1 H 1 10.115 0.002 . 1 . . . A 32 TRP HE1 . 17533 1 330 . 1 1 32 32 TRP HE3 H 1 7.574 0.002 . 1 . . . A 32 TRP HE3 . 17533 1 331 . 1 1 32 32 TRP HZ2 H 1 7.470 0.000 . 1 . . . A 32 TRP HZ2 . 17533 1 332 . 1 1 32 32 TRP HZ3 H 1 7.116 0.002 . 1 . . . A 32 TRP HZ3 . 17533 1 333 . 1 1 32 32 TRP CA C 13 57.270 0.000 . 1 . . . A 32 TRP CA . 17533 1 334 . 1 1 32 32 TRP CB C 13 29.710 0.000 . 1 . . . A 32 TRP CB . 17533 1 335 . 1 1 32 32 TRP N N 15 119.100 0.000 . 1 . . . A 32 TRP N . 17533 1 336 . 1 1 32 32 TRP NE1 N 15 129.567 0.000 . 1 . . . A 32 TRP NE1 . 17533 1 337 . 1 1 33 33 GLY H H 1 8.105 0.004 . 1 . . . A 33 GLY H . 17533 1 338 . 1 1 33 33 GLY HA2 H 1 3.753 0.000 . 2 . . . A 33 GLY HA2 . 17533 1 339 . 1 1 33 33 GLY HA3 H 1 3.840 0.000 . 2 . . . A 33 GLY HA3 . 17533 1 340 . 1 1 33 33 GLY CA C 13 45.809 0.000 . 1 . . . A 33 GLY CA . 17533 1 341 . 1 1 33 33 GLY N N 15 110.630 0.000 . 1 . . . A 33 GLY N . 17533 1 342 . 1 1 34 34 GLY H H 1 7.382 0.000 . 1 . . . A 34 GLY H . 17533 1 343 . 1 1 34 34 GLY HA2 H 1 3.740 0.000 . 2 . . . A 34 GLY HA2 . 17533 1 344 . 1 1 34 34 GLY HA3 H 1 3.740 0.000 . 2 . . . A 34 GLY HA3 . 17533 1 345 . 1 1 34 34 GLY CA C 13 45.137 0.000 . 1 . . . A 34 GLY CA . 17533 1 346 . 1 1 34 34 GLY N N 15 107.760 0.000 . 1 . . . A 34 GLY N . 17533 1 347 . 1 1 35 35 ARG H H 1 7.964 0.000 . 1 . . . A 35 ARG H . 17533 1 348 . 1 1 35 35 ARG HA H 1 4.470 0.005 . 1 . . . A 35 ARG HA . 17533 1 349 . 1 1 35 35 ARG HB2 H 1 1.763 0.000 . 2 . . . A 35 ARG HB2 . 17533 1 350 . 1 1 35 35 ARG HB3 H 1 1.899 0.000 . 2 . . . A 35 ARG HB3 . 17533 1 351 . 1 1 35 35 ARG HG2 H 1 1.588 0.000 . 2 . . . A 35 ARG HG2 . 17533 1 352 . 1 1 35 35 ARG HG3 H 1 1.588 0.000 . 2 . . . A 35 ARG HG3 . 17533 1 353 . 1 1 35 35 ARG HD2 H 1 3.125 0.000 . 2 . . . A 35 ARG HD2 . 17533 1 354 . 1 1 35 35 ARG HD3 H 1 3.125 0.000 . 2 . . . A 35 ARG HD3 . 17533 1 355 . 1 1 35 35 ARG CA C 13 55.930 0.000 . 1 . . . A 35 ARG CA . 17533 1 356 . 1 1 35 35 ARG CB C 13 31.500 0.000 . 1 . . . A 35 ARG CB . 17533 1 357 . 1 1 35 35 ARG N N 15 119.120 0.000 . 1 . . . A 35 ARG N . 17533 1 358 . 1 1 36 36 CYS H H 1 8.212 0.000 . 1 . . . A 36 CYS H . 17533 1 359 . 1 1 36 36 CYS HA H 1 4.564 0.000 . 1 . . . A 36 CYS HA . 17533 1 360 . 1 1 36 36 CYS HB2 H 1 3.254 0.004 . 2 . . . A 36 CYS HB2 . 17533 1 361 . 1 1 36 36 CYS HB3 H 1 3.040 0.000 . 2 . . . A 36 CYS HB3 . 17533 1 362 . 1 1 36 36 CYS CA C 13 58.710 0.000 . 1 . . . A 36 CYS CA . 17533 1 363 . 1 1 36 36 CYS CB C 13 43.090 0.000 . 1 . . . A 36 CYS CB . 17533 1 364 . 1 1 36 36 CYS N N 15 125.123 0.000 . 1 . . . A 36 CYS N . 17533 1 stop_ save_