data_25238 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25238 _Entry.Title ; Solution NMR structure of Human Relaxin-2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-09-19 _Entry.Accession_date 2014-09-19 _Entry.Last_release_date 2016-09-22 _Entry.Original_release_date 2016-09-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _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.ORCID _Entry_author.Entry_ID 1 Linda Haugaard-Kedstrom . M. . . 25238 2 'K. Johan' Rosengren . . . . 25238 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' . 25238 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'insulin/relaxin family fold' . 25238 'signalling protein' . 25238 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25238 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 87 25238 '1H chemical shifts' 333 25238 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 . . 2016-09-22 2014-09-19 update BMRB 'update entry citation' 25238 1 . . 2015-02-02 2014-09-19 original author 'original release' 25238 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2FHW 'Solution NMR structure of human relaxin-3' 25238 PDB 2MV1 'BMRB entry-tracking system' 25238 PDB 6RLX 'Crystal structure of human relaxin-2' 25238 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25238 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25547165 _Citation.Full_citation . _Citation.Title ; Solution Structure, Aggregation Behaviour and Flexibility of Human Relaxin-2 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem.Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 10 _Citation.Journal_issue 3 _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 891 _Citation.Page_last 900 _Citation.Year 2015 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Linda Haugaard-Kedstrom . M. . . 25238 1 2 'M. Akhter' Hossain . . . . 25238 1 3 Norelle Daly . L. . . 25238 1 4 Ross Bathgate . AD. . . 25238 1 5 Ernst Rinderknecht . . . . 25238 1 6 John Wade . D. . . 25238 1 7 David Craik . J. . . 25238 1 8 'K. Johan' Rosengren . . . . 25238 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25238 _Assembly.ID 1 _Assembly.Name 'Human Relaxin-2' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A . yes native no no . . . 25238 1 2 entity_2 2 $entity_2 B . yes native no no . . . 25238 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 25238 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; DSWMEEVIKLCGRELVRAQI AICGMSTWS ; _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 29 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3315.897 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ASP . 25238 1 2 . SER . 25238 1 3 . TRP . 25238 1 4 . MET . 25238 1 5 . GLU . 25238 1 6 . GLU . 25238 1 7 . VAL . 25238 1 8 . ILE . 25238 1 9 . LYS . 25238 1 10 . LEU . 25238 1 11 . CYS . 25238 1 12 . GLY . 25238 1 13 . ARG . 25238 1 14 . GLU . 25238 1 15 . LEU . 25238 1 16 . VAL . 25238 1 17 . ARG . 25238 1 18 . ALA . 25238 1 19 . GLN . 25238 1 20 . ILE . 25238 1 21 . ALA . 25238 1 22 . ILE . 25238 1 23 . CYS . 25238 1 24 . GLY . 25238 1 25 . MET . 25238 1 26 . SER . 25238 1 27 . THR . 25238 1 28 . TRP . 25238 1 29 . SER . 25238 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 . ASP 1 1 25238 1 . SER 2 2 25238 1 . TRP 3 3 25238 1 . MET 4 4 25238 1 . GLU 5 5 25238 1 . GLU 6 6 25238 1 . VAL 7 7 25238 1 . ILE 8 8 25238 1 . LYS 9 9 25238 1 . LEU 10 10 25238 1 . CYS 11 11 25238 1 . GLY 12 12 25238 1 . ARG 13 13 25238 1 . GLU 14 14 25238 1 . LEU 15 15 25238 1 . VAL 16 16 25238 1 . ARG 17 17 25238 1 . ALA 18 18 25238 1 . GLN 19 19 25238 1 . ILE 20 20 25238 1 . ALA 21 21 25238 1 . ILE 22 22 25238 1 . CYS 23 23 25238 1 . GLY 24 24 25238 1 . MET 25 25 25238 1 . SER 26 26 25238 1 . THR 27 27 25238 1 . TRP 28 28 25238 1 . SER 29 29 25238 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 25238 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; XLYSALANKCCHVGCTKRSL ARFC ; _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 24 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2661.184 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PCA . 25238 2 2 . LEU . 25238 2 3 . TYR . 25238 2 4 . SER . 25238 2 5 . ALA . 25238 2 6 . LEU . 25238 2 7 . ALA . 25238 2 8 . ASN . 25238 2 9 . LYS . 25238 2 10 . CYS . 25238 2 11 . CYS . 25238 2 12 . HIS . 25238 2 13 . VAL . 25238 2 14 . GLY . 25238 2 15 . CYS . 25238 2 16 . THR . 25238 2 17 . LYS . 25238 2 18 . ARG . 25238 2 19 . SER . 25238 2 20 . LEU . 25238 2 21 . ALA . 25238 2 22 . ARG . 25238 2 23 . PHE . 25238 2 24 . CYS . 25238 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . PCA 1 1 25238 2 . LEU 2 2 25238 2 . TYR 3 3 25238 2 . SER 4 4 25238 2 . ALA 5 5 25238 2 . LEU 6 6 25238 2 . ALA 7 7 25238 2 . ASN 8 8 25238 2 . LYS 9 9 25238 2 . CYS 10 10 25238 2 . CYS 11 11 25238 2 . HIS 12 12 25238 2 . VAL 13 13 25238 2 . GLY 14 14 25238 2 . CYS 15 15 25238 2 . THR 16 16 25238 2 . LYS 17 17 25238 2 . ARG 18 18 25238 2 . SER 19 19 25238 2 . LEU 20 20 25238 2 . ALA 21 21 25238 2 . ARG 22 22 25238 2 . PHE 23 23 25238 2 . CYS 24 24 25238 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 25238 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . 'Human relaxin-2 B chain but with amidated C-terminus.' 25238 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . 'Human relaxin-2 A chain but with amidated C-terminus.' 25238 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 25238 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . 'Assembled by Fmoc based SPPS and combined with entity 2 using regioselective disulphide bond formation.' 25238 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . 'Assembled by Fmoc based SPPS and combined with entity 1 using regioselective disulphide bond formation.' 25238 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PCA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PCA _Chem_comp.Entry_ID 25238 _Chem_comp.ID PCA _Chem_comp.Provenance PDB _Chem_comp.Name 'PYROGLUTAMIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PCA _Chem_comp.PDB_code PCA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces PCC _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code PCA _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID GLU _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H7 N O3' _Chem_comp.Formula_weight 129.114 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1CC(=O)NC1C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 25238 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25238 PCA InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 InChI InChI 1.03 25238 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 25238 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 25238 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 25238 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 25238 PCA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-5-oxopyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25238 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 25238 PCA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 38.821 . 57.719 . 67.990 . 0.713 0.531 -0.633 1 . 25238 PCA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 25238 PCA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 25238 PCA CG CG CG CG . C . . N 0 . . . 1 no no . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 25238 PCA CD CD CD CD . C . . N 0 . . . 1 no no . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 25238 PCA OE OE OE OE . O . . N 0 . . . 1 no no . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 25238 PCA C C C C . C . . N 0 . . . 1 no no . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 25238 PCA O O O O . O . . N 0 . . . 1 no no . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 25238 PCA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 25238 PCA H H H HN . H . . N 0 . . . 1 no no . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 25238 PCA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 25238 PCA HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 25238 PCA HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 25238 PCA HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 25238 PCA HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 25238 PCA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 25238 PCA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 25238 PCA 2 . SING N CD no N 2 . 25238 PCA 3 . SING N H no N 3 . 25238 PCA 4 . SING CA CB no N 4 . 25238 PCA 5 . SING CA C no N 5 . 25238 PCA 6 . SING CA HA no N 6 . 25238 PCA 7 . SING CB CG no N 7 . 25238 PCA 8 . SING CB HB2 no N 8 . 25238 PCA 9 . SING CB HB3 no N 9 . 25238 PCA 10 . SING CG CD no N 10 . 25238 PCA 11 . SING CG HG2 no N 11 . 25238 PCA 12 . SING CG HG3 no N 12 . 25238 PCA 13 . DOUB CD OE no N 13 . 25238 PCA 14 . DOUB C O no N 14 . 25238 PCA 15 . SING C OXT no N 15 . 25238 PCA 16 . SING OXT HXT no N 16 . 25238 PCA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25238 _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 entity_1 'natural abundance' . . 1 $entity_1 . . 1 . . mM 0.2 . . . 25238 1 2 entity_2 'natural abundance' . . 2 $entity_2 . . 1 . . mM 0.2 . . . 25238 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25238 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25238 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25238 _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 entity_1 'natural abundance' . . 1 $entity_1 . . 1 . . mM 0.2 . . . 25238 2 2 entity_2 'natural abundance' . . 2 $entity_2 . . 1 . . mM 0.2 . . . 25238 2 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25238 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 25238 _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 25238 1 pH 4 0.2 pH 25238 1 pressure 1 . atm 25238 1 temperature 298 . K 25238 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25238 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25238 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25238 1 processing 25238 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 25238 _Software.ID 2 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 25238 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25238 2 'peak picking' 25238 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25238 _Software.ID 3 _Software.Name CYANA _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25238 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25238 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25238 _Software.ID 4 _Software.Name CNS _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 25238 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25238 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 25238 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25238 _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 . . . 25238 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 25238 _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 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25238 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25238 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25238 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25238 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25238 1 6 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25238 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 25238 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 25238 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25238 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 25238 _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 3 '2D 1H-1H NOESY' . . . 25238 1 6 '2D 1H-13C HSQC' . . . 25238 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 ASP HA H 1 4.334 0.01 . . . . . B 1 ASP HA . 25238 1 2 . 1 1 1 1 ASP HB2 H 1 2.808 0.01 . . . . . B 1 ASP HB2 . 25238 1 3 . 1 1 1 1 ASP HB3 H 1 2.871 0.01 . . . . . B 1 ASP HB3 . 25238 1 4 . 1 1 1 1 ASP CA C 13 52.822 0.1 . . . . . B 1 ASP CA . 25238 1 5 . 1 1 2 2 SER H H 1 8.842 0.01 . . . . . B 2 SER H . 25238 1 6 . 1 1 2 2 SER HA H 1 4.607 0.01 . . . . . B 2 SER HA . 25238 1 7 . 1 1 2 2 SER HB2 H 1 3.759 0.01 . . . . . B 2 SER HB2 . 25238 1 8 . 1 1 2 2 SER HB3 H 1 3.929 0.01 . . . . . B 2 SER HB3 . 25238 1 9 . 1 1 2 2 SER CA C 13 57.930 0.1 . . . . . B 2 SER CA . 25238 1 10 . 1 1 2 2 SER CB C 13 63.461 0.1 . . . . . B 2 SER CB . 25238 1 11 . 1 1 3 3 TRP H H 1 8.366 0.01 . . . . . B 3 TRP H . 25238 1 12 . 1 1 3 3 TRP HA H 1 4.430 0.01 . . . . . B 3 TRP HA . 25238 1 13 . 1 1 3 3 TRP HB2 H 1 3.297 0.01 . . . . . B 3 TRP HB2 . 25238 1 14 . 1 1 3 3 TRP HB3 H 1 3.420 0.01 . . . . . B 3 TRP HB3 . 25238 1 15 . 1 1 3 3 TRP HD1 H 1 7.473 0.01 . . . . . B 3 TRP HD1 . 25238 1 16 . 1 1 3 3 TRP HE1 H 1 10.314 0.01 . . . . . B 3 TRP HE1 . 25238 1 17 . 1 1 3 3 TRP HE3 H 1 7.372 0.01 . . . . . B 3 TRP HE3 . 25238 1 18 . 1 1 3 3 TRP HZ2 H 1 7.491 0.01 . . . . . B 3 TRP HZ2 . 25238 1 19 . 1 1 3 3 TRP HH2 H 1 7.158 0.01 . . . . . B 3 TRP HH2 . 25238 1 20 . 1 1 3 3 TRP CA C 13 58.797 0.1 . . . . . B 3 TRP CA . 25238 1 21 . 1 1 3 3 TRP CB C 13 28.185 0.1 . . . . . B 3 TRP CB . 25238 1 22 . 1 1 5 5 GLU H H 1 7.520 0.01 . . . . . B 5 GLU H . 25238 1 23 . 1 1 5 5 GLU HA H 1 4.348 0.01 . . . . . B 5 GLU HA . 25238 1 24 . 1 1 5 5 GLU HB2 H 1 1.961 0.01 . . . . . B 5 GLU HB2 . 25238 1 25 . 1 1 5 5 GLU HB3 H 1 2.309 0.01 . . . . . B 5 GLU HB3 . 25238 1 26 . 1 1 5 5 GLU HG2 H 1 2.380 0.01 . . . . . B 5 GLU HG2 . 25238 1 27 . 1 1 5 5 GLU HG3 H 1 2.380 0.01 . . . . . B 5 GLU HG3 . 25238 1 28 . 1 1 5 5 GLU CA C 13 55.284 0.1 . . . . . B 5 GLU CA . 25238 1 29 . 1 1 6 6 GLU H H 1 7.449 0.01 . . . . . B 6 GLU H . 25238 1 30 . 1 1 6 6 GLU HA H 1 4.151 0.01 . . . . . B 6 GLU HA . 25238 1 31 . 1 1 6 6 GLU HB2 H 1 2.045 0.01 . . . . . B 6 GLU HB2 . 25238 1 32 . 1 1 6 6 GLU HB3 H 1 2.117 0.01 . . . . . B 6 GLU HB3 . 25238 1 33 . 1 1 6 6 GLU HG2 H 1 2.494 0.01 . . . . . B 6 GLU HG2 . 25238 1 34 . 1 1 6 6 GLU HG3 H 1 2.662 0.01 . . . . . B 6 GLU HG3 . 25238 1 35 . 1 1 6 6 GLU CA C 13 56.333 0.1 . . . . . B 6 GLU CA . 25238 1 36 . 1 1 7 7 VAL H H 1 8.435 0.01 . . . . . B 7 VAL H . 25238 1 37 . 1 1 7 7 VAL HA H 1 4.214 0.01 . . . . . B 7 VAL HA . 25238 1 38 . 1 1 7 7 VAL HB H 1 1.888 0.01 . . . . . B 7 VAL HB . 25238 1 39 . 1 1 7 7 VAL HG11 H 1 0.917 0.01 . . . . . B 7 VAL HG11 . 25238 1 40 . 1 1 7 7 VAL HG12 H 1 0.917 0.01 . . . . . B 7 VAL HG12 . 25238 1 41 . 1 1 7 7 VAL HG13 H 1 0.917 0.01 . . . . . B 7 VAL HG13 . 25238 1 42 . 1 1 7 7 VAL HG21 H 1 0.786 0.01 . . . . . B 7 VAL HG21 . 25238 1 43 . 1 1 7 7 VAL HG22 H 1 0.786 0.01 . . . . . B 7 VAL HG22 . 25238 1 44 . 1 1 7 7 VAL HG23 H 1 0.786 0.01 . . . . . B 7 VAL HG23 . 25238 1 45 . 1 1 7 7 VAL CA C 13 61.977 0.1 . . . . . B 7 VAL CA . 25238 1 46 . 1 1 8 8 ILE H H 1 9.040 0.01 . . . . . B 8 ILE H . 25238 1 47 . 1 1 8 8 ILE HA H 1 4.535 0.01 . . . . . B 8 ILE HA . 25238 1 48 . 1 1 8 8 ILE HB H 1 1.794 0.01 . . . . . B 8 ILE HB . 25238 1 49 . 1 1 8 8 ILE HG21 H 1 0.812 0.01 . . . . . B 8 ILE HG21 . 25238 1 50 . 1 1 8 8 ILE HG22 H 1 0.812 0.01 . . . . . B 8 ILE HG22 . 25238 1 51 . 1 1 8 8 ILE HG23 H 1 0.812 0.01 . . . . . B 8 ILE HG23 . 25238 1 52 . 1 1 8 8 ILE HD11 H 1 0.740 0.01 . . . . . B 8 ILE HD11 . 25238 1 53 . 1 1 8 8 ILE HD12 H 1 0.740 0.01 . . . . . B 8 ILE HD12 . 25238 1 54 . 1 1 8 8 ILE HD13 H 1 0.740 0.01 . . . . . B 8 ILE HD13 . 25238 1 55 . 1 1 8 8 ILE CA C 13 58.671 0.1 . . . . . B 8 ILE CA . 25238 1 56 . 1 1 8 8 ILE CB C 13 41.003 0.1 . . . . . B 8 ILE CB . 25238 1 57 . 1 1 8 8 ILE CG2 C 13 14.768 0.1 . . . . . B 8 ILE CG2 . 25238 1 58 . 1 1 8 8 ILE CD1 C 13 14.05 0.1 . . . . . B 8 ILE CD1 . 25238 1 59 . 1 1 9 9 LYS H H 1 8.365 0.01 . . . . . B 9 LYS H . 25238 1 60 . 1 1 9 9 LYS HA H 1 5.350 0.01 . . . . . B 9 LYS HA . 25238 1 61 . 1 1 9 9 LYS HB2 H 1 1.395 0.01 . . . . . B 9 LYS HB2 . 25238 1 62 . 1 1 9 9 LYS HB3 H 1 1.811 0.01 . . . . . B 9 LYS HB3 . 25238 1 63 . 1 1 9 9 LYS HG2 H 1 1.105 0.01 . . . . . B 9 LYS HG2 . 25238 1 64 . 1 1 9 9 LYS HG3 H 1 1.260 0.01 . . . . . B 9 LYS HG3 . 25238 1 65 . 1 1 9 9 LYS HD2 H 1 1.514 0.01 . . . . . B 9 LYS HD2 . 25238 1 66 . 1 1 9 9 LYS HD3 H 1 1.514 0.01 . . . . . B 9 LYS HD3 . 25238 1 67 . 1 1 9 9 LYS HE2 H 1 2.786 0.01 . . . . . B 9 LYS HE2 . 25238 1 68 . 1 1 9 9 LYS HE3 H 1 2.786 0.01 . . . . . B 9 LYS HE3 . 25238 1 69 . 1 1 9 9 LYS HZ1 H 1 7.519 0.01 . . . . . B 9 LYS HZ1 . 25238 1 70 . 1 1 9 9 LYS HZ2 H 1 7.519 0.01 . . . . . B 9 LYS HZ2 . 25238 1 71 . 1 1 9 9 LYS HZ3 H 1 7.519 0.01 . . . . . B 9 LYS HZ3 . 25238 1 72 . 1 1 9 9 LYS CA C 13 55.154 0.1 . . . . . B 9 LYS CA . 25238 1 73 . 1 1 9 9 LYS CB C 13 33.725 0.1 . . . . . B 9 LYS CB . 25238 1 74 . 1 1 9 9 LYS CG C 13 24.848 0.1 . . . . . B 9 LYS CG . 25238 1 75 . 1 1 9 9 LYS CE C 13 41.841 0.1 . . . . . B 9 LYS CE . 25238 1 76 . 1 1 10 10 LEU H H 1 7.034 0.01 . . . . . B 10 LEU H . 25238 1 77 . 1 1 10 10 LEU HA H 1 4.714 0.01 . . . . . B 10 LEU HA . 25238 1 78 . 1 1 10 10 LEU HB2 H 1 1.085 0.01 . . . . . B 10 LEU HB2 . 25238 1 79 . 1 1 10 10 LEU HB3 H 1 1.331 0.01 . . . . . B 10 LEU HB3 . 25238 1 80 . 1 1 10 10 LEU HG H 1 1.481 0.01 . . . . . B 10 LEU HG . 25238 1 81 . 1 1 10 10 LEU HD11 H 1 0.992 0.01 . . . . . B 10 LEU HD11 . 25238 1 82 . 1 1 10 10 LEU HD12 H 1 0.992 0.01 . . . . . B 10 LEU HD12 . 25238 1 83 . 1 1 10 10 LEU HD13 H 1 0.992 0.01 . . . . . B 10 LEU HD13 . 25238 1 84 . 1 1 10 10 LEU HD21 H 1 0.809 0.01 . . . . . B 10 LEU HD21 . 25238 1 85 . 1 1 10 10 LEU HD22 H 1 0.809 0.01 . . . . . B 10 LEU HD22 . 25238 1 86 . 1 1 10 10 LEU HD23 H 1 0.809 0.01 . . . . . B 10 LEU HD23 . 25238 1 87 . 1 1 10 10 LEU CA C 13 53.229 0.1 . . . . . B 10 LEU CA . 25238 1 88 . 1 1 10 10 LEU CB C 13 48.544 0.1 . . . . . B 10 LEU CB . 25238 1 89 . 1 1 11 11 CYS H H 1 8.377 0.01 . . . . . B 11 CYS H . 25238 1 90 . 1 1 11 11 CYS HA H 1 4.966 0.01 . . . . . B 11 CYS HA . 25238 1 91 . 1 1 11 11 CYS HB2 H 1 2.977 0.01 . . . . . B 11 CYS HB2 . 25238 1 92 . 1 1 11 11 CYS HB3 H 1 3.203 0.01 . . . . . B 11 CYS HB3 . 25238 1 93 . 1 1 11 11 CYS CA C 13 54.937 0.1 . . . . . B 11 CYS CA . 25238 1 94 . 1 1 11 11 CYS CB C 13 49.359 0.1 . . . . . B 11 CYS CB . 25238 1 95 . 1 1 12 12 GLY H H 1 8.738 0.01 . . . . . B 12 GLY H . 25238 1 96 . 1 1 12 12 GLY HA2 H 1 4.122 0.01 . . . . . B 12 GLY HA2 . 25238 1 97 . 1 1 12 12 GLY HA3 H 1 3.899 0.01 . . . . . B 12 GLY HA3 . 25238 1 98 . 1 1 12 12 GLY CA C 13 45.806 0.1 . . . . . B 12 GLY CA . 25238 1 99 . 1 1 13 13 ARG H H 1 9.178 0.01 . . . . . B 13 ARG H . 25238 1 100 . 1 1 13 13 ARG HA H 1 4.040 0.01 . . . . . B 13 ARG HA . 25238 1 101 . 1 1 13 13 ARG HB2 H 1 1.924 0.01 . . . . . B 13 ARG HB2 . 25238 1 102 . 1 1 13 13 ARG HB3 H 1 1.924 0.01 . . . . . B 13 ARG HB3 . 25238 1 103 . 1 1 13 13 ARG HG2 H 1 1.757 0.01 . . . . . B 13 ARG HG2 . 25238 1 104 . 1 1 13 13 ARG HG3 H 1 1.757 0.01 . . . . . B 13 ARG HG3 . 25238 1 105 . 1 1 13 13 ARG HD2 H 1 3.233 0.01 . . . . . B 13 ARG HD2 . 25238 1 106 . 1 1 13 13 ARG HD3 H 1 3.233 0.01 . . . . . B 13 ARG HD3 . 25238 1 107 . 1 1 13 13 ARG HE H 1 7.270 0.01 . . . . . B 13 ARG HE . 25238 1 108 . 1 1 13 13 ARG CA C 13 58.438 0.1 . . . . . B 13 ARG CA . 25238 1 109 . 1 1 14 14 GLU H H 1 8.202 0.01 . . . . . B 14 GLU H . 25238 1 110 . 1 1 14 14 GLU HA H 1 4.115 0.01 . . . . . B 14 GLU HA . 25238 1 111 . 1 1 14 14 GLU HB2 H 1 2.159 0.01 . . . . . B 14 GLU HB2 . 25238 1 112 . 1 1 14 14 GLU HB3 H 1 2.357 0.01 . . . . . B 14 GLU HB3 . 25238 1 113 . 1 1 14 14 GLU HG2 H 1 2.517 0.01 . . . . . B 14 GLU HG2 . 25238 1 114 . 1 1 14 14 GLU HG3 H 1 2.561 0.01 . . . . . B 14 GLU HG3 . 25238 1 115 . 1 1 14 14 GLU CA C 13 58.998 0.1 . . . . . B 14 GLU CA . 25238 1 116 . 1 1 15 15 LEU H H 1 7.043 0.01 . . . . . B 15 LEU H . 25238 1 117 . 1 1 15 15 LEU HA H 1 3.965 0.01 . . . . . B 15 LEU HA . 25238 1 118 . 1 1 15 15 LEU HB2 H 1 0.930 0.01 . . . . . B 15 LEU HB2 . 25238 1 119 . 1 1 15 15 LEU HB3 H 1 1.900 0.01 . . . . . B 15 LEU HB3 . 25238 1 120 . 1 1 15 15 LEU HG H 1 1.595 0.01 . . . . . B 15 LEU HG . 25238 1 121 . 1 1 15 15 LEU HD11 H 1 0.927 0.01 . . . . . B 15 LEU HD11 . 25238 1 122 . 1 1 15 15 LEU HD12 H 1 0.927 0.01 . . . . . B 15 LEU HD12 . 25238 1 123 . 1 1 15 15 LEU HD13 H 1 0.927 0.01 . . . . . B 15 LEU HD13 . 25238 1 124 . 1 1 15 15 LEU HD21 H 1 0.878 0.01 . . . . . B 15 LEU HD21 . 25238 1 125 . 1 1 15 15 LEU HD22 H 1 0.878 0.01 . . . . . B 15 LEU HD22 . 25238 1 126 . 1 1 15 15 LEU HD23 H 1 0.878 0.01 . . . . . B 15 LEU HD23 . 25238 1 127 . 1 1 15 15 LEU CA C 13 57.164 0.1 . . . . . B 15 LEU CA . 25238 1 128 . 1 1 15 15 LEU CB C 13 40.062 0.1 . . . . . B 15 LEU CB . 25238 1 129 . 1 1 15 15 LEU CD2 C 13 18.899 0.1 . . . . . B 15 LEU CD2 . 25238 1 130 . 1 1 16 16 VAL H H 1 7.377 0.01 . . . . . B 16 VAL H . 25238 1 131 . 1 1 16 16 VAL HA H 1 3.685 0.01 . . . . . B 16 VAL HA . 25238 1 132 . 1 1 16 16 VAL HB H 1 2.135 0.01 . . . . . B 16 VAL HB . 25238 1 133 . 1 1 16 16 VAL HG11 H 1 1.039 0.01 . . . . . B 16 VAL HG11 . 25238 1 134 . 1 1 16 16 VAL HG12 H 1 1.039 0.01 . . . . . B 16 VAL HG12 . 25238 1 135 . 1 1 16 16 VAL HG13 H 1 1.039 0.01 . . . . . B 16 VAL HG13 . 25238 1 136 . 1 1 16 16 VAL HG21 H 1 0.963 0.01 . . . . . B 16 VAL HG21 . 25238 1 137 . 1 1 16 16 VAL HG22 H 1 0.963 0.01 . . . . . B 16 VAL HG22 . 25238 1 138 . 1 1 16 16 VAL HG23 H 1 0.963 0.01 . . . . . B 16 VAL HG23 . 25238 1 139 . 1 1 16 16 VAL CA C 13 58.028 0.1 . . . . . B 16 VAL CA . 25238 1 140 . 1 1 17 17 ARG H H 1 7.820 0.01 . . . . . B 17 ARG H . 25238 1 141 . 1 1 17 17 ARG HA H 1 3.954 0.01 . . . . . B 17 ARG HA . 25238 1 142 . 1 1 17 17 ARG HB2 H 1 1.853 0.01 . . . . . B 17 ARG HB2 . 25238 1 143 . 1 1 17 17 ARG HB3 H 1 1.906 0.01 . . . . . B 17 ARG HB3 . 25238 1 144 . 1 1 17 17 ARG HG2 H 1 1.515 0.01 . . . . . B 17 ARG HG2 . 25238 1 145 . 1 1 17 17 ARG HG3 H 1 1.515 0.01 . . . . . B 17 ARG HG3 . 25238 1 146 . 1 1 17 17 ARG HD2 H 1 3.209 0.01 . . . . . B 17 ARG HD2 . 25238 1 147 . 1 1 17 17 ARG HD3 H 1 3.209 0.01 . . . . . B 17 ARG HD3 . 25238 1 148 . 1 1 17 17 ARG HE H 1 7.344 0.01 . . . . . B 17 ARG HE . 25238 1 149 . 1 1 17 17 ARG CA C 13 59.304 0.1 . . . . . B 17 ARG CA . 25238 1 150 . 1 1 18 18 ALA H H 1 7.729 0.01 . . . . . B 18 ALA H . 25238 1 151 . 1 1 18 18 ALA HA H 1 4.168 0.01 . . . . . B 18 ALA HA . 25238 1 152 . 1 1 18 18 ALA HB1 H 1 1.430 0.01 . . . . . B 18 ALA HB1 . 25238 1 153 . 1 1 18 18 ALA HB2 H 1 1.430 0.01 . . . . . B 18 ALA HB2 . 25238 1 154 . 1 1 18 18 ALA HB3 H 1 1.430 0.01 . . . . . B 18 ALA HB3 . 25238 1 155 . 1 1 18 18 ALA CA C 13 54.742 0.1 . . . . . B 18 ALA CA . 25238 1 156 . 1 1 18 18 ALA CB C 13 17.994 0.1 . . . . . B 18 ALA CB . 25238 1 157 . 1 1 19 19 GLN H H 1 8.617 0.01 . . . . . B 19 GLN H . 25238 1 158 . 1 1 19 19 GLN HA H 1 3.848 0.01 . . . . . B 19 GLN HA . 25238 1 159 . 1 1 19 19 GLN HB2 H 1 2.144 0.01 . . . . . B 19 GLN HB2 . 25238 1 160 . 1 1 19 19 GLN HB3 H 1 2.401 0.01 . . . . . B 19 GLN HB3 . 25238 1 161 . 1 1 19 19 GLN HG2 H 1 2.232 0.01 . . . . . B 19 GLN HG2 . 25238 1 162 . 1 1 19 19 GLN HG3 H 1 2.232 0.01 . . . . . B 19 GLN HG3 . 25238 1 163 . 1 1 19 19 GLN HE21 H 1 6.666 0.01 . . . . . B 19 GLN HE21 . 25238 1 164 . 1 1 19 19 GLN HE22 H 1 6.588 0.01 . . . . . B 19 GLN HE22 . 25238 1 165 . 1 1 19 19 GLN CA C 13 59.171 0.1 . . . . . B 19 GLN CA . 25238 1 166 . 1 1 20 20 ILE H H 1 8.079 0.01 . . . . . B 20 ILE H . 25238 1 167 . 1 1 20 20 ILE HA H 1 3.639 0.01 . . . . . B 20 ILE HA . 25238 1 168 . 1 1 20 20 ILE HB H 1 1.865 0.01 . . . . . B 20 ILE HB . 25238 1 169 . 1 1 20 20 ILE HG12 H 1 1.794 0.01 . . . . . B 20 ILE HG12 . 25238 1 170 . 1 1 20 20 ILE HG13 H 1 1.794 0.01 . . . . . B 20 ILE HG13 . 25238 1 171 . 1 1 20 20 ILE HG21 H 1 1.103 0.01 . . . . . B 20 ILE HG21 . 25238 1 172 . 1 1 20 20 ILE HG22 H 1 1.103 0.01 . . . . . B 20 ILE HG22 . 25238 1 173 . 1 1 20 20 ILE HG23 H 1 1.103 0.01 . . . . . B 20 ILE HG23 . 25238 1 174 . 1 1 20 20 ILE HD11 H 1 0.907 0.01 . . . . . B 20 ILE HD11 . 25238 1 175 . 1 1 20 20 ILE HD12 H 1 0.907 0.01 . . . . . B 20 ILE HD12 . 25238 1 176 . 1 1 20 20 ILE HD13 H 1 0.907 0.01 . . . . . B 20 ILE HD13 . 25238 1 177 . 1 1 20 20 ILE CA C 13 64.962 0.1 . . . . . B 20 ILE CA . 25238 1 178 . 1 1 20 20 ILE CB C 13 38.269 0.1 . . . . . B 20 ILE CB . 25238 1 179 . 1 1 21 21 ALA H H 1 7.630 0.01 . . . . . B 21 ALA H . 25238 1 180 . 1 1 21 21 ALA HA H 1 4.147 0.01 . . . . . B 21 ALA HA . 25238 1 181 . 1 1 21 21 ALA HB1 H 1 1.505 0.01 . . . . . B 21 ALA HB1 . 25238 1 182 . 1 1 21 21 ALA HB2 H 1 1.505 0.01 . . . . . B 21 ALA HB2 . 25238 1 183 . 1 1 21 21 ALA HB3 H 1 1.505 0.01 . . . . . B 21 ALA HB3 . 25238 1 184 . 1 1 21 21 ALA CA C 13 54.742 0.1 . . . . . B 21 ALA CA . 25238 1 185 . 1 1 21 21 ALA CB C 13 17.824 0.1 . . . . . B 21 ALA CB . 25238 1 186 . 1 1 22 22 ILE H H 1 8.356 0.01 . . . . . B 22 ILE H . 25238 1 187 . 1 1 22 22 ILE HA H 1 3.716 0.01 . . . . . B 22 ILE HA . 25238 1 188 . 1 1 22 22 ILE HB H 1 2.005 0.01 . . . . . B 22 ILE HB . 25238 1 189 . 1 1 22 22 ILE HG12 H 1 2.008 0.01 . . . . . B 22 ILE HG12 . 25238 1 190 . 1 1 22 22 ILE HG13 H 1 2.008 0.01 . . . . . B 22 ILE HG13 . 25238 1 191 . 1 1 22 22 ILE HG21 H 1 1.265 0.01 . . . . . B 22 ILE HG21 . 25238 1 192 . 1 1 22 22 ILE HG22 H 1 1.265 0.01 . . . . . B 22 ILE HG22 . 25238 1 193 . 1 1 22 22 ILE HG23 H 1 1.265 0.01 . . . . . B 22 ILE HG23 . 25238 1 194 . 1 1 22 22 ILE HD11 H 1 0.987 0.01 . . . . . B 22 ILE HD11 . 25238 1 195 . 1 1 22 22 ILE HD12 H 1 0.987 0.01 . . . . . B 22 ILE HD12 . 25238 1 196 . 1 1 22 22 ILE HD13 H 1 0.987 0.01 . . . . . B 22 ILE HD13 . 25238 1 197 . 1 1 22 22 ILE CA C 13 64.769 0.1 . . . . . B 22 ILE CA . 25238 1 198 . 1 1 22 22 ILE CB C 13 38.571 0.1 . . . . . B 22 ILE CB . 25238 1 199 . 1 1 23 23 CYS H H 1 8.501 0.01 . . . . . B 23 CYS H . 25238 1 200 . 1 1 23 23 CYS HA H 1 4.850 0.01 . . . . . B 23 CYS HA . 25238 1 201 . 1 1 23 23 CYS HB2 H 1 2.924 0.01 . . . . . B 23 CYS HB2 . 25238 1 202 . 1 1 23 23 CYS HB3 H 1 3.382 0.01 . . . . . B 23 CYS HB3 . 25238 1 203 . 1 1 23 23 CYS CA C 13 54.909 0.1 . . . . . B 23 CYS CA . 25238 1 204 . 1 1 24 24 GLY H H 1 8.088 0.01 . . . . . B 24 GLY H . 25238 1 205 . 1 1 24 24 GLY HA2 H 1 3.961 0.01 . . . . . B 24 GLY HA2 . 25238 1 206 . 1 1 24 24 GLY HA3 H 1 3.822 0.01 . . . . . B 24 GLY HA3 . 25238 1 207 . 1 1 24 24 GLY CA C 13 46.825 0.1 . . . . . B 24 GLY CA . 25238 1 208 . 1 1 25 25 MET H H 1 7.712 0.01 . . . . . B 25 MET H . 25238 1 209 . 1 1 25 25 MET HA H 1 4.403 0.01 . . . . . B 25 MET HA . 25238 1 210 . 1 1 25 25 MET HB2 H 1 2.416 0.01 . . . . . B 25 MET HB2 . 25238 1 211 . 1 1 25 25 MET HB3 H 1 2.416 0.01 . . . . . B 25 MET HB3 . 25238 1 212 . 1 1 25 25 MET HG2 H 1 1.984 0.01 . . . . . B 25 MET HG2 . 25238 1 213 . 1 1 25 25 MET HG3 H 1 1.984 0.01 . . . . . B 25 MET HG3 . 25238 1 214 . 1 1 25 25 MET CA C 13 55.772 0.1 . . . . . B 25 MET CA . 25238 1 215 . 1 1 26 26 SER H H 1 8.217 0.01 . . . . . B 26 SER H . 25238 1 216 . 1 1 26 26 SER HA H 1 4.478 0.01 . . . . . B 26 SER HA . 25238 1 217 . 1 1 26 26 SER HB2 H 1 3.791 0.01 . . . . . B 26 SER HB2 . 25238 1 218 . 1 1 26 26 SER HB3 H 1 3.845 0.01 . . . . . B 26 SER HB3 . 25238 1 219 . 1 1 26 26 SER CA C 13 58.797 0.1 . . . . . B 26 SER CA . 25238 1 220 . 1 1 26 26 SER CB C 13 63.511 0.1 . . . . . B 26 SER CB . 25238 1 221 . 1 1 27 27 THR H H 1 7.935 0.01 . . . . . B 27 THR H . 25238 1 222 . 1 1 27 27 THR HA H 1 4.324 0.01 . . . . . B 27 THR HA . 25238 1 223 . 1 1 27 27 THR HB H 1 4.174 0.01 . . . . . B 27 THR HB . 25238 1 224 . 1 1 27 27 THR HG21 H 1 1.133 0.01 . . . . . B 27 THR HG21 . 25238 1 225 . 1 1 27 27 THR HG22 H 1 1.133 0.01 . . . . . B 27 THR HG22 . 25238 1 226 . 1 1 27 27 THR HG23 H 1 1.133 0.01 . . . . . B 27 THR HG23 . 25238 1 227 . 1 1 27 27 THR CA C 13 61.945 0.1 . . . . . B 27 THR CA . 25238 1 228 . 1 1 27 27 THR CB C 13 69.47 0.1 . . . . . B 27 THR CB . 25238 1 229 . 1 1 27 27 THR CG2 C 13 21.262 0.1 . . . . . B 27 THR CG2 . 25238 1 230 . 1 1 28 28 TRP H H 1 8.098 0.01 . . . . . B 28 TRP H . 25238 1 231 . 1 1 28 28 TRP HA H 1 4.738 0.01 . . . . . B 28 TRP HA . 25238 1 232 . 1 1 28 28 TRP HB2 H 1 3.208 0.01 . . . . . B 28 TRP HB2 . 25238 1 233 . 1 1 28 28 TRP HB3 H 1 3.308 0.01 . . . . . B 28 TRP HB3 . 25238 1 234 . 1 1 28 28 TRP HD1 H 1 7.289 0.01 . . . . . B 28 TRP HD1 . 25238 1 235 . 1 1 28 28 TRP HE1 H 1 10.108 0.01 . . . . . B 28 TRP HE1 . 25238 1 236 . 1 1 28 28 TRP HE3 H 1 7.619 0.01 . . . . . B 28 TRP HE3 . 25238 1 237 . 1 1 28 28 TRP HZ2 H 1 7.337 0.01 . . . . . B 28 TRP HZ2 . 25238 1 238 . 1 1 28 28 TRP HH2 H 1 7.059 0.01 . . . . . B 28 TRP HH2 . 25238 1 239 . 1 1 28 28 TRP CA C 13 57.327 0.1 . . . . . B 28 TRP CA . 25238 1 240 . 1 1 28 28 TRP CB C 13 29.432 0.1 . . . . . B 28 TRP CB . 25238 1 241 . 1 1 29 29 SER H H 1 7.991 0.01 . . . . . B 29 SER H . 25238 1 242 . 1 1 29 29 SER HA H 1 4.293 0.01 . . . . . B 29 SER HA . 25238 1 243 . 1 1 29 29 SER HB2 H 1 3.751 0.01 . . . . . B 29 SER HB2 . 25238 1 244 . 1 1 29 29 SER HB3 H 1 3.652 0.01 . . . . . B 29 SER HB3 . 25238 1 245 . 1 1 29 29 SER CA C 13 57.817 0.1 . . . . . B 29 SER CA . 25238 1 246 . 1 1 29 29 SER CB C 13 63.644 0.1 . . . . . B 29 SER CB . 25238 1 247 . 2 2 1 1 PCA CA C 13 59.309 0.1 . . . . . A 1 PCA CA . 25238 1 248 . 2 2 1 1 PCA HA H 1 4.447 0.01 . . . . . A 1 PCA HA . 25238 1 249 . 2 2 1 1 PCA CB C 13 31.558 0.1 . . . . . A 1 PCA CB . 25238 1 250 . 2 2 1 1 PCA HB2 H 1 2.404 0.01 . . . . . A 1 PCA HB2 . 25238 1 251 . 2 2 1 1 PCA HB3 H 1 2.121 0.01 . . . . . A 1 PCA HB3 . 25238 1 252 . 2 2 1 1 PCA CG C 13 27.817 0.1 . . . . . A 1 PCA CG . 25238 1 253 . 2 2 1 1 PCA HG2 H 1 2.602 0.01 . . . . . A 1 PCA HG2 . 25238 1 254 . 2 2 1 1 PCA HG3 H 1 2.158 0.01 . . . . . A 1 PCA HG3 . 25238 1 255 . 2 2 2 2 LEU CA C 13 58.287 0.1 . . . . . A 2 LEU CA . 25238 1 256 . 2 2 2 2 LEU HA H 1 4.584 0.01 . . . . . A 2 LEU HA . 25238 1 257 . 2 2 2 2 LEU CB C 13 42.435 0.1 . . . . . A 2 LEU CB . 25238 1 258 . 2 2 2 2 LEU HB2 H 1 1.762 0.01 . . . . . A 2 LEU HB2 . 25238 1 259 . 2 2 2 2 LEU HB3 H 1 1.710 0.01 . . . . . A 2 LEU HB3 . 25238 1 260 . 2 2 2 2 LEU HD11 H 1 0.978 0.1 . . . . . A 2 LEU HD11 . 25238 1 261 . 2 2 2 2 LEU HD12 H 1 0.978 0.1 . . . . . A 2 LEU HD12 . 25238 1 262 . 2 2 2 2 LEU HD13 H 1 0.978 0.1 . . . . . A 2 LEU HD13 . 25238 1 263 . 2 2 3 3 TYR CA C 13 66.270 0.1 . . . . . A 3 TYR CA . 25238 1 264 . 2 2 3 3 TYR HA H 1 3.654 0.01 . . . . . A 3 TYR HA . 25238 1 265 . 2 2 3 3 TYR HB2 H 1 2.935 0.01 . . . . . A 3 TYR HB2 . 25238 1 266 . 2 2 3 3 TYR HB3 H 1 2.720 0.01 . . . . . A 3 TYR HB3 . 25238 1 267 . 2 2 3 3 TYR HD1 H 1 6.320 0.01 . . . . . A 3 TYR HD1 . 25238 1 268 . 2 2 3 3 TYR HD2 H 1 6.320 0.01 . . . . . A 3 TYR HD2 . 25238 1 269 . 2 2 3 3 TYR HE1 H 1 6.609 0.01 . . . . . A 3 TYR HE1 . 25238 1 270 . 2 2 3 3 TYR HE2 H 1 6.609 0.01 . . . . . A 3 TYR HE2 . 25238 1 271 . 2 2 4 4 SER CA C 13 61.716 0.1 . . . . . A 4 SER CA . 25238 1 272 . 2 2 4 4 SER HA H 1 4.149 0.01 . . . . . A 4 SER HA . 25238 1 273 . 2 2 4 4 SER CB C 13 61.268 0.1 . . . . . A 4 SER CB . 25238 1 274 . 2 2 4 4 SER HB2 H 1 3.934 0.01 . . . . . A 4 SER HB2 . 25238 1 275 . 2 2 4 4 SER HB3 H 1 3.886 0.01 . . . . . A 4 SER HB3 . 25238 1 276 . 2 2 5 5 ALA CA C 13 54.507 0.1 . . . . . A 5 ALA CA . 25238 1 277 . 2 2 5 5 ALA HA H 1 4.245 0.01 . . . . . A 5 ALA HA . 25238 1 278 . 2 2 5 5 ALA HB1 H 1 1.516 0.01 . . . . . A 5 ALA HB1 . 25238 1 279 . 2 2 5 5 ALA HB2 H 1 1.516 0.01 . . . . . A 5 ALA HB2 . 25238 1 280 . 2 2 5 5 ALA HB3 H 1 1.516 0.01 . . . . . A 5 ALA HB3 . 25238 1 281 . 2 2 5 5 ALA CB C 13 18.182 0.1 . . . . . A 5 ALA CB . 25238 1 282 . 2 2 6 6 LEU CA C 13 57.112 0.1 . . . . . A 6 LEU CA . 25238 1 283 . 2 2 6 6 LEU HA H 1 4.196 0.01 . . . . . A 6 LEU HA . 25238 1 284 . 2 2 6 6 LEU CB C 13 41.003 0.1 . . . . . A 6 LEU CB . 25238 1 285 . 2 2 6 6 LEU HB2 H 1 1.595 0.01 . . . . . A 6 LEU HB2 . 25238 1 286 . 2 2 6 6 LEU HB3 H 1 1.435 0.01 . . . . . A 6 LEU HB3 . 25238 1 287 . 2 2 6 6 LEU HG H 1 1.588 0.01 . . . . . A 6 LEU HG . 25238 1 288 . 2 2 6 6 LEU HD11 H 1 1.046 0.01 . . . . . A 6 LEU HD11 . 25238 1 289 . 2 2 6 6 LEU HD12 H 1 1.046 0.01 . . . . . A 6 LEU HD12 . 25238 1 290 . 2 2 6 6 LEU HD13 H 1 1.046 0.01 . . . . . A 6 LEU HD13 . 25238 1 291 . 2 2 6 6 LEU HD21 H 1 0.939 0.01 . . . . . A 6 LEU HD21 . 25238 1 292 . 2 2 6 6 LEU HD22 H 1 0.939 0.01 . . . . . A 6 LEU HD22 . 25238 1 293 . 2 2 6 6 LEU HD23 H 1 0.939 0.01 . . . . . A 6 LEU HD23 . 25238 1 294 . 2 2 7 7 ALA CA C 13 55.284 0.1 . . . . . A 7 ALA CA . 25238 1 295 . 2 2 7 7 ALA HA H 1 3.501 0.01 . . . . . A 7 ALA HA . 25238 1 296 . 2 2 7 7 ALA HB1 H 1 1.091 0.01 . . . . . A 7 ALA HB1 . 25238 1 297 . 2 2 7 7 ALA HB2 H 1 1.091 0.01 . . . . . A 7 ALA HB2 . 25238 1 298 . 2 2 7 7 ALA HB3 H 1 1.091 0.01 . . . . . A 7 ALA HB3 . 25238 1 299 . 2 2 8 8 ASN CA C 13 56.364 0.1 . . . . . A 8 ASN CA . 25238 1 300 . 2 2 8 8 ASN HA H 1 4.403 0.01 . . . . . A 8 ASN HA . 25238 1 301 . 2 2 8 8 ASN HB2 H 1 2.866 0.01 . . . . . A 8 ASN HB2 . 25238 1 302 . 2 2 8 8 ASN HB3 H 1 2.866 0.01 . . . . . A 8 ASN HB3 . 25238 1 303 . 2 2 8 8 ASN HD21 H 1 7.678 0.01 . . . . . A 8 ASN HD21 . 25238 1 304 . 2 2 8 8 ASN HD22 H 1 7.018 0.01 . . . . . A 8 ASN HD22 . 25238 1 305 . 2 2 9 9 LYS CA C 13 59.99 0.1 . . . . . A 9 LYS CA . 25238 1 306 . 2 2 9 9 LYS HA H 1 4.253 0.01 . . . . . A 9 LYS HA . 25238 1 307 . 2 2 9 9 LYS CB C 13 32.289 0.1 . . . . . A 9 LYS CB . 25238 1 308 . 2 2 9 9 LYS HB2 H 1 2.174 0.01 . . . . . A 9 LYS HB2 . 25238 1 309 . 2 2 9 9 LYS HB3 H 1 2.078 0.01 . . . . . A 9 LYS HB3 . 25238 1 310 . 2 2 9 9 LYS HG2 H 1 1.583 0.01 . . . . . A 9 LYS HG2 . 25238 1 311 . 2 2 9 9 LYS HG3 H 1 1.521 0.01 . . . . . A 9 LYS HG3 . 25238 1 312 . 2 2 9 9 LYS HD2 H 1 1.775 0.01 . . . . . A 9 LYS HD2 . 25238 1 313 . 2 2 9 9 LYS HD3 H 1 1.739 0.01 . . . . . A 9 LYS HD3 . 25238 1 314 . 2 2 9 9 LYS HE2 H 1 3.054 0.01 . . . . . A 9 LYS HE2 . 25238 1 315 . 2 2 9 9 LYS HE3 H 1 3.054 0.01 . . . . . A 9 LYS HE3 . 25238 1 316 . 2 2 9 9 LYS HZ1 H 1 7.672 0.01 . . . . . A 9 LYS HZ1 . 25238 1 317 . 2 2 9 9 LYS HZ2 H 1 7.672 0.01 . . . . . A 9 LYS HZ2 . 25238 1 318 . 2 2 9 9 LYS HZ3 H 1 7.672 0.01 . . . . . A 9 LYS HZ3 . 25238 1 319 . 2 2 10 10 CYS CA C 13 57.536 0.1 . . . . . A 10 CYS CA . 25238 1 320 . 2 2 10 10 CYS HA H 1 4.093 0.01 . . . . . A 10 CYS HA . 25238 1 321 . 2 2 10 10 CYS CB C 13 43.049 0.1 . . . . . A 10 CYS CB . 25238 1 322 . 2 2 10 10 CYS HB2 H 1 3.197 0.01 . . . . . A 10 CYS HB2 . 25238 1 323 . 2 2 10 10 CYS HB3 H 1 2.941 0.01 . . . . . A 10 CYS HB3 . 25238 1 324 . 2 2 11 11 CYS CA C 13 55.847 0.1 . . . . . A 11 CYS CA . 25238 1 325 . 2 2 11 11 CYS HA H 1 4.443 0.01 . . . . . A 11 CYS HA . 25238 1 326 . 2 2 11 11 CYS CB C 13 39.443 0.1 . . . . . A 11 CYS CB . 25238 1 327 . 2 2 11 11 CYS HB2 H 1 3.575 0.01 . . . . . A 11 CYS HB2 . 25238 1 328 . 2 2 11 11 CYS HB3 H 1 2.572 0.01 . . . . . A 11 CYS HB3 . 25238 1 329 . 2 2 12 12 HIS CA C 13 54.965 0.1 . . . . . A 12 HIS CA . 25238 1 330 . 2 2 12 12 HIS HA H 1 4.592 0.01 . . . . . A 12 HIS HA . 25238 1 331 . 2 2 12 12 HIS HB2 H 1 3.383 0.01 . . . . . A 12 HIS HB2 . 25238 1 332 . 2 2 12 12 HIS HB3 H 1 3.219 0.01 . . . . . A 12 HIS HB3 . 25238 1 333 . 2 2 12 12 HIS HD2 H 1 7.392 0.01 . . . . . A 12 HIS HD2 . 25238 1 334 . 2 2 12 12 HIS HE1 H 1 8.650 0.01 . . . . . A 12 HIS HE1 . 25238 1 335 . 2 2 13 13 VAL CA C 13 62.826 0.1 . . . . . A 13 VAL CA . 25238 1 336 . 2 2 13 13 VAL HA H 1 4.420 0.01 . . . . . A 13 VAL HA . 25238 1 337 . 2 2 13 13 VAL HB H 1 2.298 0.01 . . . . . A 13 VAL HB . 25238 1 338 . 2 2 13 13 VAL HG11 H 1 1.070 0.01 . . . . . A 13 VAL HG11 . 25238 1 339 . 2 2 13 13 VAL HG12 H 1 1.070 0.01 . . . . . A 13 VAL HG12 . 25238 1 340 . 2 2 13 13 VAL HG13 H 1 1.070 0.01 . . . . . A 13 VAL HG13 . 25238 1 341 . 2 2 13 13 VAL HG21 H 1 1.027 0.01 . . . . . A 13 VAL HG21 . 25238 1 342 . 2 2 13 13 VAL HG22 H 1 1.027 0.01 . . . . . A 13 VAL HG22 . 25238 1 343 . 2 2 13 13 VAL HG23 H 1 1.027 0.01 . . . . . A 13 VAL HG23 . 25238 1 344 . 2 2 14 14 GLY CA C 13 43.534 0.1 . . . . . A 14 GLY CA . 25238 1 345 . 2 2 14 14 GLY HA3 H 1 4.624 0.01 . . . . . A 14 GLY HA3 . 25238 1 346 . 2 2 14 14 GLY HA2 H 1 4.280 0.01 . . . . . A 14 GLY HA2 . 25238 1 347 . 2 2 15 15 CYS CA C 13 53.425 0.1 . . . . . A 15 CYS CA . 25238 1 348 . 2 2 15 15 CYS HA H 1 5.182 0.01 . . . . . A 15 CYS HA . 25238 1 349 . 2 2 15 15 CYS HB2 H 1 4.002 0.01 . . . . . A 15 CYS HB2 . 25238 1 350 . 2 2 15 15 CYS HB3 H 1 2.608 0.01 . . . . . A 15 CYS HB3 . 25238 1 351 . 2 2 16 16 THR CA C 13 60.128 0.1 . . . . . A 16 THR CA . 25238 1 352 . 2 2 16 16 THR HA H 1 4.948 0.01 . . . . . A 16 THR HA . 25238 1 353 . 2 2 16 16 THR CB C 13 70.587 0.1 . . . . . A 16 THR CB . 25238 1 354 . 2 2 16 16 THR HB H 1 4.655 0.01 . . . . . A 16 THR HB . 25238 1 355 . 2 2 16 16 THR HG21 H 1 1.300 0.01 . . . . . A 16 THR HG21 . 25238 1 356 . 2 2 16 16 THR HG22 H 1 1.300 0.01 . . . . . A 16 THR HG22 . 25238 1 357 . 2 2 16 16 THR HG23 H 1 1.300 0.01 . . . . . A 16 THR HG23 . 25238 1 358 . 2 2 17 17 LYS CA C 13 61.127 0.1 . . . . . A 17 LYS CA . 25238 1 359 . 2 2 17 17 LYS HA H 1 3.978 0.01 . . . . . A 17 LYS HA . 25238 1 360 . 2 2 17 17 LYS HB2 H 1 2.192 0.01 . . . . . A 17 LYS HB2 . 25238 1 361 . 2 2 17 17 LYS HB3 H 1 1.791 0.01 . . . . . A 17 LYS HB3 . 25238 1 362 . 2 2 17 17 LYS HG2 H 1 1.656 0.01 . . . . . A 17 LYS HG2 . 25238 1 363 . 2 2 17 17 LYS HG3 H 1 1.179 0.01 . . . . . A 17 LYS HG3 . 25238 1 364 . 2 2 17 17 LYS HD2 H 1 0.885 0.01 . . . . . A 17 LYS HD2 . 25238 1 365 . 2 2 17 17 LYS HD3 H 1 0.885 0.01 . . . . . A 17 LYS HD3 . 25238 1 366 . 2 2 17 17 LYS HE2 H 1 2.828 0.01 . . . . . A 17 LYS HE2 . 25238 1 367 . 2 2 17 17 LYS HE3 H 1 2.828 0.01 . . . . . A 17 LYS HE3 . 25238 1 368 . 2 2 18 18 ARG CA C 13 59.056 0.1 . . . . . A 18 ARG CA . 25238 1 369 . 2 2 18 18 ARG HA H 1 3.857 0.01 . . . . . A 18 ARG HA . 25238 1 370 . 2 2 18 18 ARG HB2 H 1 1.836 0.01 . . . . . A 18 ARG HB2 . 25238 1 371 . 2 2 18 18 ARG HB3 H 1 1.569 0.01 . . . . . A 18 ARG HB3 . 25238 1 372 . 2 2 18 18 ARG HG3 H 1 1.687 0.01 . . . . . A 18 ARG HG2 . 25238 1 373 . 2 2 18 18 ARG HG2 H 1 1.687 0.01 . . . . . A 18 ARG HG3 . 25238 1 374 . 2 2 18 18 ARG CD C 13 42.823 0.1 . . . . . A 18 ARG CD . 25238 1 375 . 2 2 18 18 ARG HD2 H 1 3.059 0.01 . . . . . A 18 ARG HD2 . 25238 1 376 . 2 2 18 18 ARG HD3 H 1 3.012 0.01 . . . . . A 18 ARG HD3 . 25238 1 377 . 2 2 18 18 ARG HE H 1 7.573 0.01 . . . . . A 18 ARG HE . 25238 1 378 . 2 2 19 19 SER HA H 1 4.155 0.01 . . . . . A 19 SER HA . 25238 1 379 . 2 2 19 19 SER CB C 13 62.362 0.1 . . . . . A 19 SER CB . 25238 1 380 . 2 2 19 19 SER HB2 H 1 4.073 0.01 . . . . . A 19 SER HB2 . 25238 1 381 . 2 2 19 19 SER HB3 H 1 3.972 0.01 . . . . . A 19 SER HB3 . 25238 1 382 . 2 2 20 20 LEU CA C 13 57.112 0.1 . . . . . A 20 LEU CA . 25238 1 383 . 2 2 20 20 LEU HA H 1 4.462 0.01 . . . . . A 20 LEU HA . 25238 1 384 . 2 2 20 20 LEU CB C 13 42.014 0.1 . . . . . A 20 LEU CB . 25238 1 385 . 2 2 20 20 LEU HB2 H 1 2.008 0.01 . . . . . A 20 LEU HB2 . 25238 1 386 . 2 2 20 20 LEU HB3 H 1 1.750 0.01 . . . . . A 20 LEU HB3 . 25238 1 387 . 2 2 20 20 LEU HG H 1 1.903 0.01 . . . . . A 20 LEU HG . 25238 1 388 . 2 2 20 20 LEU HD11 H 1 0.964 0.01 . . . . . A 20 LEU HD11 . 25238 1 389 . 2 2 20 20 LEU HD12 H 1 0.964 0.01 . . . . . A 20 LEU HD12 . 25238 1 390 . 2 2 20 20 LEU HD13 H 1 0.964 0.01 . . . . . A 20 LEU HD13 . 25238 1 391 . 2 2 20 20 LEU HD21 H 1 0.839 0.01 . . . . . A 20 LEU HD21 . 25238 1 392 . 2 2 20 20 LEU HD22 H 1 0.839 0.01 . . . . . A 20 LEU HD22 . 25238 1 393 . 2 2 20 20 LEU HD23 H 1 0.839 0.01 . . . . . A 20 LEU HD23 . 25238 1 394 . 2 2 21 21 ALA CA C 13 53.861 0.1 . . . . . A 21 ALA CA . 25238 1 395 . 2 2 21 21 ALA HA H 1 4.329 0.01 . . . . . A 21 ALA HA . 25238 1 396 . 2 2 21 21 ALA HB1 H 1 1.469 0.01 . . . . . A 21 ALA HB1 . 25238 1 397 . 2 2 21 21 ALA HB2 H 1 1.469 0.01 . . . . . A 21 ALA HB2 . 25238 1 398 . 2 2 21 21 ALA HB3 H 1 1.469 0.01 . . . . . A 21 ALA HB3 . 25238 1 399 . 2 2 21 21 ALA CB C 13 17.394 0.1 . . . . . A 21 ALA CB . 25238 1 400 . 2 2 22 22 ARG CA C 13 57.401 0.1 . . . . . A 22 ARG CA . 25238 1 401 . 2 2 22 22 ARG HA H 1 4.067 0.01 . . . . . A 22 ARG HA . 25238 1 402 . 2 2 22 22 ARG HB2 H 1 1.589 0.01 . . . . . A 22 ARG HB2 . 25238 1 403 . 2 2 22 22 ARG HB3 H 1 1.589 0.01 . . . . . A 22 ARG HB3 . 25238 1 404 . 2 2 22 22 ARG HG2 H 1 1.707 0.01 . . . . . A 22 ARG HG2 . 25238 1 405 . 2 2 22 22 ARG HG3 H 1 1.472 0.01 . . . . . A 22 ARG HG3 . 25238 1 406 . 2 2 22 22 ARG HD2 H 1 3.078 0.01 . . . . . A 22 ARG HD2 . 25238 1 407 . 2 2 22 22 ARG HD3 H 1 3.007 0.01 . . . . . A 22 ARG HD3 . 25238 1 408 . 2 2 22 22 ARG HE H 1 7.151 0.01 . . . . . A 22 ARG HE . 25238 1 409 . 2 2 23 23 PHE CA C 13 54.98 0.1 . . . . . A 23 PHE CA . 25238 1 410 . 2 2 23 23 PHE HA H 1 4.585 0.01 . . . . . A 23 PHE HA . 25238 1 411 . 2 2 23 23 PHE CB C 13 38.561 0.1 . . . . . A 23 PHE CB . 25238 1 412 . 2 2 23 23 PHE HB2 H 1 3.427 0.01 . . . . . A 23 PHE HB2 . 25238 1 413 . 2 2 23 23 PHE HB3 H 1 2.860 0.01 . . . . . A 23 PHE HB3 . 25238 1 414 . 2 2 23 23 PHE HD1 H 1 7.507 0.01 . . . . . A 23 PHE HD1 . 25238 1 415 . 2 2 23 23 PHE HD2 H 1 7.507 0.01 . . . . . A 23 PHE HD2 . 25238 1 416 . 2 2 23 23 PHE HE1 H 1 7.481 0.01 . . . . . A 23 PHE HE1 . 25238 1 417 . 2 2 23 23 PHE HE2 H 1 7.481 0.01 . . . . . A 23 PHE HE2 . 25238 1 418 . 2 2 24 24 CYS CA C 13 54.362 0.1 . . . . . A 24 CYS CA . 25238 1 419 . 2 2 24 24 CYS HA H 1 4.675 0.01 . . . . . A 24 CYS HA . 25238 1 420 . 2 2 24 24 CYS HB2 H 1 3.214 0.01 . . . . . A 24 CYS HB2 . 25238 1 stop_ save_