data_30934 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30934 _Entry.Title ; Solution NMR Structure of [D-Ala19]Crp4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-07-07 _Entry.Accession_date 2021-07-07 _Entry.Last_release_date 2021-08-04 _Entry.Original_release_date 2021-08-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 A. Conibear A. C. . . 30934 2 K. Rosengren K. J. . . 30934 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 30934 cryptdin . 30934 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30934 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 91 30934 '15N chemical shifts' 30 30934 '1H chemical shifts' 226 30934 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 . . 2023-02-24 2021-07-07 update BMRB 'update entry citation' 30934 1 . . 2021-08-09 2021-07-07 original author 'original release' 30934 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7RC8 'BMRB Entry Tracking System' 30934 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30934 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI 10.1002/pep2.24250 _Citation.Full_citation . _Citation.Title ; A conserved beta-bulge glycine residue facilitates folding and increases stability of the mouse alpha-defensin cryptdin-4 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Pept. Sci.' _Citation.Journal_name_full 'Peptide Science' _Citation.Journal_volume 114 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 e24250 _Citation.Page_last e24250 _Citation.Year 2022 _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 R. Clark R. J. . . 30934 1 2 T. Phan T. H. . . 30934 1 3 A. Song A. . . . 30934 1 4 A. Ouellette A. J. . . 30934 1 5 A. Conibear A. C. . . 30934 1 6 K. Rosengren K. J. . . 30934 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30934 _Assembly.ID 1 _Assembly.Name 'Alpha-defensin 4' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 unit_1 1 $entity_1 A A yes . . . . . . 30934 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 29 29 SG . . . . . . . . . . . . 30934 1 2 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . . . 30934 1 3 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 28 28 SG . . . . . . . . . . . . 30934 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30934 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GLLCYCRKGHCKRGERVRXT CGIRFLYCCPRR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 32 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation G19DAL _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3785.636 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Defensin-related cryptdin-4' common 30934 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 . GLY . 30934 1 2 . LEU . 30934 1 3 . LEU . 30934 1 4 . CYS . 30934 1 5 . TYR . 30934 1 6 . CYS . 30934 1 7 . ARG . 30934 1 8 . LYS . 30934 1 9 . GLY . 30934 1 10 . HIS . 30934 1 11 . CYS . 30934 1 12 . LYS . 30934 1 13 . ARG . 30934 1 14 . GLY . 30934 1 15 . GLU . 30934 1 16 . ARG . 30934 1 17 . VAL . 30934 1 18 . ARG . 30934 1 19 . DAL . 30934 1 20 . THR . 30934 1 21 . CYS . 30934 1 22 . GLY . 30934 1 23 . ILE . 30934 1 24 . ARG . 30934 1 25 . PHE . 30934 1 26 . LEU . 30934 1 27 . TYR . 30934 1 28 . CYS . 30934 1 29 . CYS . 30934 1 30 . PRO . 30934 1 31 . ARG . 30934 1 32 . ARG . 30934 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 . GLY 1 1 30934 1 . LEU 2 2 30934 1 . LEU 3 3 30934 1 . CYS 4 4 30934 1 . TYR 5 5 30934 1 . CYS 6 6 30934 1 . ARG 7 7 30934 1 . LYS 8 8 30934 1 . GLY 9 9 30934 1 . HIS 10 10 30934 1 . CYS 11 11 30934 1 . LYS 12 12 30934 1 . ARG 13 13 30934 1 . GLY 14 14 30934 1 . GLU 15 15 30934 1 . ARG 16 16 30934 1 . VAL 17 17 30934 1 . ARG 18 18 30934 1 . DAL 19 19 30934 1 . THR 20 20 30934 1 . CYS 21 21 30934 1 . GLY 22 22 30934 1 . ILE 23 23 30934 1 . ARG 24 24 30934 1 . PHE 25 25 30934 1 . LEU 26 26 30934 1 . TYR 27 27 30934 1 . CYS 28 28 30934 1 . CYS 29 29 30934 1 . PRO 30 30 30934 1 . ARG 31 31 30934 1 . ARG 32 32 30934 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 30934 _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 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 30934 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 30934 _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' . . . . . . . . . . . . . . . . 30934 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 30934 _Chem_comp.ID DAL _Chem_comp.Provenance PDB _Chem_comp.Name D-ALANINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DAL _Chem_comp.PDB_code DAL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code DAL _Chem_comp.Number_atoms_all 13 _Chem_comp.Number_atoms_nh 6 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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 'C3 H7 N O2' _Chem_comp.Formula_weight 89.093 _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 CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30934 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30934 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30934 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 30934 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 30934 DAL O=C(O)C(N)C SMILES ACDLabs 10.04 30934 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 30934 DAL 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 '(2R)-2-aminopropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30934 DAL D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 30934 DAL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 17.005 . 31.325 . 27.552 . -1.564 -0.992 0.101 1 . 30934 DAL CA CA CA CA . C . . R 0 . . . 1 N N . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 30934 DAL CB CB CB CB . C . . N 0 . . . 1 N N . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 30934 DAL C C C C . C . . N 0 . . . 1 N N . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 30934 DAL O O O O . O . . N 0 . . . 1 N N . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 30934 DAL OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 30934 DAL H H H H . H . . N 0 . . . 1 N N . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 30934 DAL H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 30934 DAL HA HA HA HA . H . . N 0 . . . 1 N N . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 30934 DAL HB1 HB1 HB1 1HB . H . . N 0 . . . 1 N N . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 30934 DAL HB2 HB2 HB2 2HB . H . . N 0 . . . 1 N N . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 30934 DAL HB3 HB3 HB3 3HB . H . . N 0 . . . 1 N N . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 30934 DAL HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 30934 DAL stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 30934 DAL 2 . SING N H N N 2 . 30934 DAL 3 . SING N H2 N N 3 . 30934 DAL 4 . SING CA CB N N 4 . 30934 DAL 5 . SING CA C N N 5 . 30934 DAL 6 . SING CA HA N N 6 . 30934 DAL 7 . SING CB HB1 N N 7 . 30934 DAL 8 . SING CB HB2 N N 8 . 30934 DAL 9 . SING CB HB3 N N 9 . 30934 DAL 10 . DOUB C O N N 10 . 30934 DAL 11 . SING C OXT N N 11 . 30934 DAL 12 . SING OXT HXT N N 12 . 30934 DAL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30934 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mg/mL [D-Ala19]Crp4, 1 mM DSS, 90% H2O/10% D2O' _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 [D-Ala19]Crp4 'natural abundance' . . 1 $entity_1 . . 1 . . mg/mL . . . . 30934 1 2 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 30934 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30934 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mg/mL [D-Ala19]Crp4, 1 mM DSS, 100% D2O' _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 [D-Ala19]Crp4 'natural abundance' . . 1 $entity_1 . . 1 . . mg/mL . . . . 30934 2 2 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 30934 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 30934 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 . mM 30934 1 pH 4 . pH 30934 1 pressure 1 . atm 30934 1 temperature 298 . K 30934 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30934 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 30934 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30934 1 'peak picking' . 30934 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30934 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30934 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30934 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30934 _Software.ID 3 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30934 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30934 3 'structure calculation' . 30934 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30934 _Software.ID 4 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30934 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30934 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30934 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 30934 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker 'AVANCE III' . 700 . . . 30934 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 30934 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 1D no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30934 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30934 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30934 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30934 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30934 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30934 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30934 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details '1H, 13C & 15N nuclei chemical shifts were referenced using the IUPAC recommended method' 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 na indirect 0.251449530 . . . . . 30934 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 30934 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 30934 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30934 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 1D . . . 30934 1 2 '2D 1H-1H TOCSY' . . . 30934 1 3 '2D 1H-1H NOESY' . . . 30934 1 4 '2D 1H-13C HSQC' . . . 30934 1 5 '2D 1H-15N HSQC' . . . 30934 1 6 '2D 1H-1H TOCSY' . . . 30934 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY HA2 H 1 3.831 0.000 . . . . . A A 1 GLY HA2 . 30934 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.831 0.000 . . . . . A A 1 GLY HA3 . 30934 1 3 . 1 . 1 1 1 GLY CA C 13 42.962 0.000 . . . . . A A 1 GLY CA . 30934 1 4 . 1 . 1 2 2 LEU H H 1 8.520 0.000 . . . . . A A 2 LEU H . 30934 1 5 . 1 . 1 2 2 LEU HA H 1 4.346 0.000 . . . . . A A 2 LEU HA . 30934 1 6 . 1 . 1 2 2 LEU HB2 H 1 1.555 0.000 . . . . . A A 2 LEU HB2 . 30934 1 7 . 1 . 1 2 2 LEU HB3 H 1 1.573 0.004 . . . . . A A 2 LEU HB3 . 30934 1 8 . 1 . 1 2 2 LEU HG H 1 1.549 0.000 . . . . . A A 2 LEU HG . 30934 1 9 . 1 . 1 2 2 LEU HD11 H 1 0.897 0.000 . . . . . A A 2 LEU HD11 . 30934 1 10 . 1 . 1 2 2 LEU HD12 H 1 0.897 0.000 . . . . . A A 2 LEU HD12 . 30934 1 11 . 1 . 1 2 2 LEU HD13 H 1 0.897 0.000 . . . . . A A 2 LEU HD13 . 30934 1 12 . 1 . 1 2 2 LEU HD21 H 1 0.871 0.000 . . . . . A A 2 LEU HD21 . 30934 1 13 . 1 . 1 2 2 LEU HD22 H 1 0.871 0.000 . . . . . A A 2 LEU HD22 . 30934 1 14 . 1 . 1 2 2 LEU HD23 H 1 0.871 0.000 . . . . . A A 2 LEU HD23 . 30934 1 15 . 1 . 1 2 2 LEU CA C 13 55.008 0.000 . . . . . A A 2 LEU CA . 30934 1 16 . 1 . 1 2 2 LEU CB C 13 42.925 0.000 . . . . . A A 2 LEU CB . 30934 1 17 . 1 . 1 2 2 LEU CG C 13 26.659 0.000 . . . . . A A 2 LEU CG . 30934 1 18 . 1 . 1 2 2 LEU CD1 C 13 24.805 0.000 . . . . . A A 2 LEU CD1 . 30934 1 19 . 1 . 1 2 2 LEU CD2 C 13 23.840 0.000 . . . . . A A 2 LEU CD2 . 30934 1 20 . 1 . 1 2 2 LEU N N 15 121.713 0.000 . . . . . A A 2 LEU N . 30934 1 21 . 1 . 1 3 3 LEU H H 1 8.272 0.000 . . . . . A A 3 LEU H . 30934 1 22 . 1 . 1 3 3 LEU HA H 1 4.255 0.000 . . . . . A A 3 LEU HA . 30934 1 23 . 1 . 1 3 3 LEU HB2 H 1 1.460 0.000 . . . . . A A 3 LEU HB2 . 30934 1 24 . 1 . 1 3 3 LEU HB3 H 1 1.487 0.004 . . . . . A A 3 LEU HB3 . 30934 1 25 . 1 . 1 3 3 LEU HG H 1 1.443 0.000 . . . . . A A 3 LEU HG . 30934 1 26 . 1 . 1 3 3 LEU HD11 H 1 0.871 0.000 . . . . . A A 3 LEU HD11 . 30934 1 27 . 1 . 1 3 3 LEU HD12 H 1 0.871 0.000 . . . . . A A 3 LEU HD12 . 30934 1 28 . 1 . 1 3 3 LEU HD13 H 1 0.871 0.000 . . . . . A A 3 LEU HD13 . 30934 1 29 . 1 . 1 3 3 LEU HD21 H 1 0.820 0.000 . . . . . A A 3 LEU HD21 . 30934 1 30 . 1 . 1 3 3 LEU HD22 H 1 0.820 0.000 . . . . . A A 3 LEU HD22 . 30934 1 31 . 1 . 1 3 3 LEU HD23 H 1 0.820 0.000 . . . . . A A 3 LEU HD23 . 30934 1 32 . 1 . 1 3 3 LEU CA C 13 54.882 0.000 . . . . . A A 3 LEU CA . 30934 1 33 . 1 . 1 3 3 LEU CB C 13 42.250 0.000 . . . . . A A 3 LEU CB . 30934 1 34 . 1 . 1 3 3 LEU CG C 13 26.825 0.000 . . . . . A A 3 LEU CG . 30934 1 35 . 1 . 1 3 3 LEU CD1 C 13 23.926 0.000 . . . . . A A 3 LEU CD1 . 30934 1 36 . 1 . 1 3 3 LEU CD2 C 13 23.411 0.000 . . . . . A A 3 LEU CD2 . 30934 1 37 . 1 . 1 3 3 LEU N N 15 124.856 0.000 . . . . . A A 3 LEU N . 30934 1 38 . 1 . 1 4 4 CYS H H 1 7.639 0.000 . . . . . A A 4 CYS H . 30934 1 39 . 1 . 1 4 4 CYS HA H 1 4.989 0.000 . . . . . A A 4 CYS HA . 30934 1 40 . 1 . 1 4 4 CYS HB2 H 1 1.704 0.005 . . . . . A A 4 CYS HB2 . 30934 1 41 . 1 . 1 4 4 CYS HB3 H 1 2.757 0.005 . . . . . A A 4 CYS HB3 . 30934 1 42 . 1 . 1 4 4 CYS CA C 13 55.611 0.000 . . . . . A A 4 CYS CA . 30934 1 43 . 1 . 1 4 4 CYS CB C 13 48.735 0.000 . . . . . A A 4 CYS CB . 30934 1 44 . 1 . 1 4 4 CYS N N 15 118.519 0.000 . . . . . A A 4 CYS N . 30934 1 45 . 1 . 1 5 5 TYR H H 1 8.846 0.000 . . . . . A A 5 TYR H . 30934 1 46 . 1 . 1 5 5 TYR HA H 1 4.593 0.000 . . . . . A A 5 TYR HA . 30934 1 47 . 1 . 1 5 5 TYR HB2 H 1 2.389 0.005 . . . . . A A 5 TYR HB2 . 30934 1 48 . 1 . 1 5 5 TYR HB3 H 1 2.924 0.004 . . . . . A A 5 TYR HB3 . 30934 1 49 . 1 . 1 5 5 TYR HD1 H 1 7.028 0.001 . . . . . A A 5 TYR HD1 . 30934 1 50 . 1 . 1 5 5 TYR HD2 H 1 7.028 0.001 . . . . . A A 5 TYR HD2 . 30934 1 51 . 1 . 1 5 5 TYR HE1 H 1 6.720 0.002 . . . . . A A 5 TYR HE1 . 30934 1 52 . 1 . 1 5 5 TYR HE2 H 1 6.720 0.002 . . . . . A A 5 TYR HE2 . 30934 1 53 . 1 . 1 5 5 TYR CA C 13 57.201 0.000 . . . . . A A 5 TYR CA . 30934 1 54 . 1 . 1 5 5 TYR CB C 13 42.630 0.000 . . . . . A A 5 TYR CB . 30934 1 55 . 1 . 1 5 5 TYR N N 15 117.771 0.000 . . . . . A A 5 TYR N . 30934 1 56 . 1 . 1 6 6 CYS H H 1 9.128 0.001 . . . . . A A 6 CYS H . 30934 1 57 . 1 . 1 6 6 CYS HA H 1 5.663 0.005 . . . . . A A 6 CYS HA . 30934 1 58 . 1 . 1 6 6 CYS HB2 H 1 2.885 0.005 . . . . . A A 6 CYS HB2 . 30934 1 59 . 1 . 1 6 6 CYS HB3 H 1 3.005 0.004 . . . . . A A 6 CYS HB3 . 30934 1 60 . 1 . 1 6 6 CYS CA C 13 55.308 0.000 . . . . . A A 6 CYS CA . 30934 1 61 . 1 . 1 6 6 CYS CB C 13 41.055 0.000 . . . . . A A 6 CYS CB . 30934 1 62 . 1 . 1 6 6 CYS N N 15 123.358 0.000 . . . . . A A 6 CYS N . 30934 1 63 . 1 . 1 7 7 ARG H H 1 9.888 0.000 . . . . . A A 7 ARG H . 30934 1 64 . 1 . 1 7 7 ARG HA H 1 4.841 0.000 . . . . . A A 7 ARG HA . 30934 1 65 . 1 . 1 7 7 ARG HB2 H 1 1.646 0.000 . . . . . A A 7 ARG HB2 . 30934 1 66 . 1 . 1 7 7 ARG HB3 H 1 1.728 0.000 . . . . . A A 7 ARG HB3 . 30934 1 67 . 1 . 1 7 7 ARG HG2 H 1 1.401 0.000 . . . . . A A 7 ARG HG2 . 30934 1 68 . 1 . 1 7 7 ARG HG3 H 1 1.742 0.000 . . . . . A A 7 ARG HG3 . 30934 1 69 . 1 . 1 7 7 ARG HD2 H 1 3.221 0.003 . . . . . A A 7 ARG HD2 . 30934 1 70 . 1 . 1 7 7 ARG HD3 H 1 3.221 0.003 . . . . . A A 7 ARG HD3 . 30934 1 71 . 1 . 1 7 7 ARG HE H 1 9.634 0.002 . . . . . A A 7 ARG HE . 30934 1 72 . 1 . 1 7 7 ARG CB C 13 33.235 0.000 . . . . . A A 7 ARG CB . 30934 1 73 . 1 . 1 7 7 ARG CG C 13 28.470 0.000 . . . . . A A 7 ARG CG . 30934 1 74 . 1 . 1 7 7 ARG CD C 13 43.134 0.000 . . . . . A A 7 ARG CD . 30934 1 75 . 1 . 1 7 7 ARG N N 15 126.702 0.000 . . . . . A A 7 ARG N . 30934 1 76 . 1 . 1 7 7 ARG NE N 15 124.657 0.000 . . . . . A A 7 ARG NE . 30934 1 77 . 1 . 1 8 8 LYS H H 1 8.749 0.000 . . . . . A A 8 LYS H . 30934 1 78 . 1 . 1 8 8 LYS HA H 1 3.838 0.000 . . . . . A A 8 LYS HA . 30934 1 79 . 1 . 1 8 8 LYS HB2 H 1 1.297 0.000 . . . . . A A 8 LYS HB2 . 30934 1 80 . 1 . 1 8 8 LYS HB3 H 1 1.603 0.000 . . . . . A A 8 LYS HB3 . 30934 1 81 . 1 . 1 8 8 LYS HG2 H 1 1.022 0.000 . . . . . A A 8 LYS HG2 . 30934 1 82 . 1 . 1 8 8 LYS HG3 H 1 1.022 0.000 . . . . . A A 8 LYS HG3 . 30934 1 83 . 1 . 1 8 8 LYS HD2 H 1 1.487 0.000 . . . . . A A 8 LYS HD2 . 30934 1 84 . 1 . 1 8 8 LYS HD3 H 1 1.487 0.000 . . . . . A A 8 LYS HD3 . 30934 1 85 . 1 . 1 8 8 LYS HE2 H 1 2.827 0.000 . . . . . A A 8 LYS HE2 . 30934 1 86 . 1 . 1 8 8 LYS HE3 H 1 2.827 0.000 . . . . . A A 8 LYS HE3 . 30934 1 87 . 1 . 1 8 8 LYS CA C 13 56.284 0.000 . . . . . A A 8 LYS CA . 30934 1 88 . 1 . 1 8 8 LYS CB C 13 32.762 0.000 . . . . . A A 8 LYS CB . 30934 1 89 . 1 . 1 8 8 LYS CG C 13 24.934 0.000 . . . . . A A 8 LYS CG . 30934 1 90 . 1 . 1 8 8 LYS CD C 13 28.995 0.000 . . . . . A A 8 LYS CD . 30934 1 91 . 1 . 1 8 8 LYS CE C 13 41.808 0.000 . . . . . A A 8 LYS CE . 30934 1 92 . 1 . 1 8 8 LYS N N 15 123.093 0.000 . . . . . A A 8 LYS N . 30934 1 93 . 1 . 1 9 9 GLY H H 1 8.867 0.000 . . . . . A A 9 GLY H . 30934 1 94 . 1 . 1 9 9 GLY HA2 H 1 4.238 0.000 . . . . . A A 9 GLY HA2 . 30934 1 95 . 1 . 1 9 9 GLY HA3 H 1 3.383 0.005 . . . . . A A 9 GLY HA3 . 30934 1 96 . 1 . 1 9 9 GLY CA C 13 47.659 0.000 . . . . . A A 9 GLY CA . 30934 1 97 . 1 . 1 9 9 GLY N N 15 115.685 0.000 . . . . . A A 9 GLY N . 30934 1 98 . 1 . 1 10 10 HIS H H 1 8.081 0.000 . . . . . A A 10 HIS H . 30934 1 99 . 1 . 1 10 10 HIS HA H 1 4.625 0.000 . . . . . A A 10 HIS HA . 30934 1 100 . 1 . 1 10 10 HIS HB2 H 1 3.102 0.000 . . . . . A A 10 HIS HB2 . 30934 1 101 . 1 . 1 10 10 HIS HB3 H 1 3.358 0.000 . . . . . A A 10 HIS HB3 . 30934 1 102 . 1 . 1 10 10 HIS HD2 H 1 7.296 0.000 . . . . . A A 10 HIS HD2 . 30934 1 103 . 1 . 1 10 10 HIS HE1 H 1 8.595 0.000 . . . . . A A 10 HIS HE1 . 30934 1 104 . 1 . 1 10 10 HIS CA C 13 54.991 0.000 . . . . . A A 10 HIS CA . 30934 1 105 . 1 . 1 10 10 HIS CB C 13 31.131 0.000 . . . . . A A 10 HIS CB . 30934 1 106 . 1 . 1 10 10 HIS N N 15 117.072 0.000 . . . . . A A 10 HIS N . 30934 1 107 . 1 . 1 11 11 CYS H H 1 8.911 0.000 . . . . . A A 11 CYS H . 30934 1 108 . 1 . 1 11 11 CYS HA H 1 5.009 0.000 . . . . . A A 11 CYS HA . 30934 1 109 . 1 . 1 11 11 CYS HB2 H 1 2.645 0.006 . . . . . A A 11 CYS HB2 . 30934 1 110 . 1 . 1 11 11 CYS HB3 H 1 3.732 0.000 . . . . . A A 11 CYS HB3 . 30934 1 111 . 1 . 1 11 11 CYS CA C 13 52.299 0.000 . . . . . A A 11 CYS CA . 30934 1 112 . 1 . 1 11 11 CYS CB C 13 36.590 0.007 . . . . . A A 11 CYS CB . 30934 1 113 . 1 . 1 11 11 CYS N N 15 117.771 0.000 . . . . . A A 11 CYS N . 30934 1 114 . 1 . 1 12 12 LYS H H 1 8.602 0.000 . . . . . A A 12 LYS H . 30934 1 115 . 1 . 1 12 12 LYS HA H 1 4.371 0.000 . . . . . A A 12 LYS HA . 30934 1 116 . 1 . 1 12 12 LYS HB2 H 1 1.370 0.000 . . . . . A A 12 LYS HB2 . 30934 1 117 . 1 . 1 12 12 LYS HB3 H 1 1.893 0.000 . . . . . A A 12 LYS HB3 . 30934 1 118 . 1 . 1 12 12 LYS HG2 H 1 1.341 0.000 . . . . . A A 12 LYS HG2 . 30934 1 119 . 1 . 1 12 12 LYS HG3 H 1 1.341 0.000 . . . . . A A 12 LYS HG3 . 30934 1 120 . 1 . 1 12 12 LYS HD2 H 1 1.532 0.000 . . . . . A A 12 LYS HD2 . 30934 1 121 . 1 . 1 12 12 LYS HD3 H 1 1.532 0.000 . . . . . A A 12 LYS HD3 . 30934 1 122 . 1 . 1 12 12 LYS HE2 H 1 2.865 0.004 . . . . . A A 12 LYS HE2 . 30934 1 123 . 1 . 1 12 12 LYS HE3 H 1 2.865 0.004 . . . . . A A 12 LYS HE3 . 30934 1 124 . 1 . 1 12 12 LYS CA C 13 56.343 0.000 . . . . . A A 12 LYS CA . 30934 1 125 . 1 . 1 12 12 LYS CB C 13 33.513 0.000 . . . . . A A 12 LYS CB . 30934 1 126 . 1 . 1 12 12 LYS CG C 13 25.899 0.000 . . . . . A A 12 LYS CG . 30934 1 127 . 1 . 1 12 12 LYS CD C 13 29.116 0.000 . . . . . A A 12 LYS CD . 30934 1 128 . 1 . 1 12 12 LYS CE C 13 41.549 0.000 . . . . . A A 12 LYS CE . 30934 1 129 . 1 . 1 12 12 LYS N N 15 120.565 0.000 . . . . . A A 12 LYS N . 30934 1 130 . 1 . 1 13 13 ARG H H 1 8.533 0.000 . . . . . A A 13 ARG H . 30934 1 131 . 1 . 1 13 13 ARG HA H 1 4.076 0.000 . . . . . A A 13 ARG HA . 30934 1 132 . 1 . 1 13 13 ARG HB2 H 1 1.730 0.000 . . . . . A A 13 ARG HB2 . 30934 1 133 . 1 . 1 13 13 ARG HB3 H 1 1.791 0.000 . . . . . A A 13 ARG HB3 . 30934 1 134 . 1 . 1 13 13 ARG HG2 H 1 1.624 0.005 . . . . . A A 13 ARG HG2 . 30934 1 135 . 1 . 1 13 13 ARG HG3 H 1 1.624 0.005 . . . . . A A 13 ARG HG3 . 30934 1 136 . 1 . 1 13 13 ARG HD2 H 1 3.219 0.004 . . . . . A A 13 ARG HD2 . 30934 1 137 . 1 . 1 13 13 ARG HD3 H 1 3.219 0.004 . . . . . A A 13 ARG HD3 . 30934 1 138 . 1 . 1 13 13 ARG HE H 1 7.216 0.000 . . . . . A A 13 ARG HE . 30934 1 139 . 1 . 1 13 13 ARG CA C 13 58.424 0.000 . . . . . A A 13 ARG CA . 30934 1 140 . 1 . 1 13 13 ARG CB C 13 29.609 0.000 . . . . . A A 13 ARG CB . 30934 1 141 . 1 . 1 13 13 ARG CG C 13 27.712 0.000 . . . . . A A 13 ARG CG . 30934 1 142 . 1 . 1 13 13 ARG CD C 13 43.692 0.000 . . . . . A A 13 ARG CD . 30934 1 143 . 1 . 1 13 13 ARG N N 15 121.563 0.000 . . . . . A A 13 ARG N . 30934 1 144 . 1 . 1 14 14 GLY H H 1 8.925 0.000 . . . . . A A 14 GLY H . 30934 1 145 . 1 . 1 14 14 GLY HA2 H 1 4.203 0.007 . . . . . A A 14 GLY HA2 . 30934 1 146 . 1 . 1 14 14 GLY HA3 H 1 3.792 0.006 . . . . . A A 14 GLY HA3 . 30934 1 147 . 1 . 1 14 14 GLY CA C 13 45.207 0.000 . . . . . A A 14 GLY CA . 30934 1 148 . 1 . 1 14 14 GLY N N 15 112.403 0.000 . . . . . A A 14 GLY N . 30934 1 149 . 1 . 1 15 15 GLU H H 1 7.826 0.000 . . . . . A A 15 GLU H . 30934 1 150 . 1 . 1 15 15 GLU HA H 1 4.745 0.000 . . . . . A A 15 GLU HA . 30934 1 151 . 1 . 1 15 15 GLU HB2 H 1 1.592 0.000 . . . . . A A 15 GLU HB2 . 30934 1 152 . 1 . 1 15 15 GLU HB3 H 1 2.442 0.000 . . . . . A A 15 GLU HB3 . 30934 1 153 . 1 . 1 15 15 GLU HG2 H 1 1.858 0.000 . . . . . A A 15 GLU HG2 . 30934 1 154 . 1 . 1 15 15 GLU HG3 H 1 2.057 0.000 . . . . . A A 15 GLU HG3 . 30934 1 155 . 1 . 1 15 15 GLU CB C 13 32.505 0.000 . . . . . A A 15 GLU CB . 30934 1 156 . 1 . 1 15 15 GLU CG C 13 36.323 0.000 . . . . . A A 15 GLU CG . 30934 1 157 . 1 . 1 15 15 GLU N N 15 118.070 0.000 . . . . . A A 15 GLU N . 30934 1 158 . 1 . 1 16 16 ARG H H 1 9.119 0.000 . . . . . A A 16 ARG H . 30934 1 159 . 1 . 1 16 16 ARG HA H 1 4.702 0.000 . . . . . A A 16 ARG HA . 30934 1 160 . 1 . 1 16 16 ARG HB2 H 1 1.526 0.000 . . . . . A A 16 ARG HB2 . 30934 1 161 . 1 . 1 16 16 ARG HB3 H 1 1.720 0.000 . . . . . A A 16 ARG HB3 . 30934 1 162 . 1 . 1 16 16 ARG HG2 H 1 1.513 0.000 . . . . . A A 16 ARG HG2 . 30934 1 163 . 1 . 1 16 16 ARG HG3 H 1 1.513 0.000 . . . . . A A 16 ARG HG3 . 30934 1 164 . 1 . 1 16 16 ARG HD2 H 1 3.183 0.000 . . . . . A A 16 ARG HD2 . 30934 1 165 . 1 . 1 16 16 ARG HD3 H 1 3.183 0.000 . . . . . A A 16 ARG HD3 . 30934 1 166 . 1 . 1 16 16 ARG HE H 1 7.220 0.000 . . . . . A A 16 ARG HE . 30934 1 167 . 1 . 1 16 16 ARG CB C 13 33.460 0.000 . . . . . A A 16 ARG CB . 30934 1 168 . 1 . 1 16 16 ARG CG C 13 26.930 0.000 . . . . . A A 16 ARG CG . 30934 1 169 . 1 . 1 16 16 ARG CD C 13 43.904 0.000 . . . . . A A 16 ARG CD . 30934 1 170 . 1 . 1 16 16 ARG N N 15 119.318 0.000 . . . . . A A 16 ARG N . 30934 1 171 . 1 . 1 17 17 VAL H H 1 8.778 0.000 . . . . . A A 17 VAL H . 30934 1 172 . 1 . 1 17 17 VAL HA H 1 4.265 0.000 . . . . . A A 17 VAL HA . 30934 1 173 . 1 . 1 17 17 VAL HB H 1 2.168 0.004 . . . . . A A 17 VAL HB . 30934 1 174 . 1 . 1 17 17 VAL HG11 H 1 1.215 0.000 . . . . . A A 17 VAL HG11 . 30934 1 175 . 1 . 1 17 17 VAL HG12 H 1 1.215 0.000 . . . . . A A 17 VAL HG12 . 30934 1 176 . 1 . 1 17 17 VAL HG13 H 1 1.215 0.000 . . . . . A A 17 VAL HG13 . 30934 1 177 . 1 . 1 17 17 VAL HG21 H 1 1.194 0.000 . . . . . A A 17 VAL HG21 . 30934 1 178 . 1 . 1 17 17 VAL HG22 H 1 1.194 0.000 . . . . . A A 17 VAL HG22 . 30934 1 179 . 1 . 1 17 17 VAL HG23 H 1 1.194 0.000 . . . . . A A 17 VAL HG23 . 30934 1 180 . 1 . 1 17 17 VAL CA C 13 63.493 0.000 . . . . . A A 17 VAL CA . 30934 1 181 . 1 . 1 17 17 VAL CB C 13 32.247 0.000 . . . . . A A 17 VAL CB . 30934 1 182 . 1 . 1 17 17 VAL CG1 C 13 23.261 0.000 . . . . . A A 17 VAL CG1 . 30934 1 183 . 1 . 1 17 17 VAL CG2 C 13 22.253 0.000 . . . . . A A 17 VAL CG2 . 30934 1 184 . 1 . 1 17 17 VAL N N 15 124.499 0.000 . . . . . A A 17 VAL N . 30934 1 185 . 1 . 1 18 18 ARG H H 1 9.530 0.000 . . . . . A A 18 ARG H . 30934 1 186 . 1 . 1 18 18 ARG HA H 1 4.711 0.000 . . . . . A A 18 ARG HA . 30934 1 187 . 1 . 1 18 18 ARG HB2 H 1 1.587 0.000 . . . . . A A 18 ARG HB2 . 30934 1 188 . 1 . 1 18 18 ARG HB3 H 1 2.195 0.000 . . . . . A A 18 ARG HB3 . 30934 1 189 . 1 . 1 18 18 ARG HG2 H 1 1.701 0.000 . . . . . A A 18 ARG HG2 . 30934 1 190 . 1 . 1 18 18 ARG HG3 H 1 1.701 0.000 . . . . . A A 18 ARG HG3 . 30934 1 191 . 1 . 1 18 18 ARG HD2 H 1 3.191 0.005 . . . . . A A 18 ARG HD2 . 30934 1 192 . 1 . 1 18 18 ARG HD3 H 1 3.254 0.003 . . . . . A A 18 ARG HD3 . 30934 1 193 . 1 . 1 18 18 ARG HE H 1 7.305 0.000 . . . . . A A 18 ARG HE . 30934 1 194 . 1 . 1 18 18 ARG CB C 13 31.392 0.000 . . . . . A A 18 ARG CB . 30934 1 195 . 1 . 1 18 18 ARG CG C 13 26.988 0.000 . . . . . A A 18 ARG CG . 30934 1 196 . 1 . 1 18 18 ARG CD C 13 42.466 0.000 . . . . . A A 18 ARG CD . 30934 1 197 . 1 . 1 18 18 ARG N N 15 128.898 0.000 . . . . . A A 18 ARG N . 30934 1 198 . 1 . 1 19 19 DAL H H 1 7.830 0.001 . . . . . A A 19 DAL H . 30934 1 199 . 1 . 1 19 19 DAL N N 15 121.613 0.000 . . . . . A A 19 DAL N . 30934 1 200 . 1 . 1 19 19 DAL CB C 13 22.390 0.000 . . . . . A A 19 DAL CB . 30934 1 201 . 1 . 1 19 19 DAL HA H 1 4.821 0.000 . . . . . A A 19 DAL HA . 30934 1 202 . 1 . 1 19 19 DAL HB1 H 1 1.502 0.000 . . . . . A A 19 DAL HB1 . 30934 1 203 . 1 . 1 19 19 DAL HB2 H 1 1.502 0.000 . . . . . A A 19 DAL HB2 . 30934 1 204 . 1 . 1 19 19 DAL HB3 H 1 1.502 0.000 . . . . . A A 19 DAL HB3 . 30934 1 205 . 1 . 1 20 20 THR H H 1 8.733 0.000 . . . . . A A 20 THR H . 30934 1 206 . 1 . 1 20 20 THR HA H 1 5.094 0.000 . . . . . A A 20 THR HA . 30934 1 207 . 1 . 1 20 20 THR HB H 1 4.531 0.008 . . . . . A A 20 THR HB . 30934 1 208 . 1 . 1 20 20 THR HG21 H 1 1.219 0.006 . . . . . A A 20 THR HG21 . 30934 1 209 . 1 . 1 20 20 THR HG22 H 1 1.219 0.006 . . . . . A A 20 THR HG22 . 30934 1 210 . 1 . 1 20 20 THR HG23 H 1 1.219 0.006 . . . . . A A 20 THR HG23 . 30934 1 211 . 1 . 1 20 20 THR CA C 13 59.943 0.000 . . . . . A A 20 THR CA . 30934 1 212 . 1 . 1 20 20 THR CB C 13 71.589 0.000 . . . . . A A 20 THR CB . 30934 1 213 . 1 . 1 20 20 THR CG2 C 13 21.502 0.000 . . . . . A A 20 THR CG2 . 30934 1 214 . 1 . 1 20 20 THR N N 15 112.325 0.000 . . . . . A A 20 THR N . 30934 1 215 . 1 . 1 21 21 CYS H H 1 8.070 0.000 . . . . . A A 21 CYS H . 30934 1 216 . 1 . 1 21 21 CYS HA H 1 4.890 0.002 . . . . . A A 21 CYS HA . 30934 1 217 . 1 . 1 21 21 CYS HB2 H 1 3.218 0.006 . . . . . A A 21 CYS HB2 . 30934 1 218 . 1 . 1 21 21 CYS HB3 H 1 3.366 0.005 . . . . . A A 21 CYS HB3 . 30934 1 219 . 1 . 1 21 21 CYS CB C 13 45.147 0.000 . . . . . A A 21 CYS CB . 30934 1 220 . 1 . 1 21 21 CYS N N 15 117.621 0.000 . . . . . A A 21 CYS N . 30934 1 221 . 1 . 1 22 22 GLY H H 1 8.306 0.000 . . . . . A A 22 GLY H . 30934 1 222 . 1 . 1 22 22 GLY HA2 H 1 4.011 0.003 . . . . . A A 22 GLY HA2 . 30934 1 223 . 1 . 1 22 22 GLY HA3 H 1 3.780 0.005 . . . . . A A 22 GLY HA3 . 30934 1 224 . 1 . 1 22 22 GLY CA C 13 45.297 0.000 . . . . . A A 22 GLY CA . 30934 1 225 . 1 . 1 22 22 GLY N N 15 109.488 0.000 . . . . . A A 22 GLY N . 30934 1 226 . 1 . 1 23 23 ILE H H 1 8.266 0.000 . . . . . A A 23 ILE H . 30934 1 227 . 1 . 1 23 23 ILE HA H 1 4.058 0.000 . . . . . A A 23 ILE HA . 30934 1 228 . 1 . 1 23 23 ILE HB H 1 1.878 0.004 . . . . . A A 23 ILE HB . 30934 1 229 . 1 . 1 23 23 ILE HG12 H 1 1.186 0.005 . . . . . A A 23 ILE HG12 . 30934 1 230 . 1 . 1 23 23 ILE HG13 H 1 1.454 0.005 . . . . . A A 23 ILE HG13 . 30934 1 231 . 1 . 1 23 23 ILE HG21 H 1 0.918 0.000 . . . . . A A 23 ILE HG21 . 30934 1 232 . 1 . 1 23 23 ILE HG22 H 1 0.918 0.000 . . . . . A A 23 ILE HG22 . 30934 1 233 . 1 . 1 23 23 ILE HG23 H 1 0.918 0.000 . . . . . A A 23 ILE HG23 . 30934 1 234 . 1 . 1 23 23 ILE HD11 H 1 0.866 0.000 . . . . . A A 23 ILE HD11 . 30934 1 235 . 1 . 1 23 23 ILE HD12 H 1 0.866 0.000 . . . . . A A 23 ILE HD12 . 30934 1 236 . 1 . 1 23 23 ILE HD13 H 1 0.866 0.000 . . . . . A A 23 ILE HD13 . 30934 1 237 . 1 . 1 23 23 ILE CA C 13 62.389 0.000 . . . . . A A 23 ILE CA . 30934 1 238 . 1 . 1 23 23 ILE CB C 13 37.331 0.000 . . . . . A A 23 ILE CB . 30934 1 239 . 1 . 1 23 23 ILE CG1 C 13 27.381 0.000 . . . . . A A 23 ILE CG1 . 30934 1 240 . 1 . 1 23 23 ILE CG2 C 13 17.556 0.000 . . . . . A A 23 ILE CG2 . 30934 1 241 . 1 . 1 23 23 ILE CD1 C 13 12.654 0.000 . . . . . A A 23 ILE CD1 . 30934 1 242 . 1 . 1 23 23 ILE N N 15 120.415 0.000 . . . . . A A 23 ILE N . 30934 1 243 . 1 . 1 24 24 ARG H H 1 8.469 0.000 . . . . . A A 24 ARG H . 30934 1 244 . 1 . 1 24 24 ARG HA H 1 4.018 0.000 . . . . . A A 24 ARG HA . 30934 1 245 . 1 . 1 24 24 ARG HB2 H 1 1.785 0.005 . . . . . A A 24 ARG HB2 . 30934 1 246 . 1 . 1 24 24 ARG HB3 H 1 1.849 0.005 . . . . . A A 24 ARG HB3 . 30934 1 247 . 1 . 1 24 24 ARG HG2 H 1 1.557 0.005 . . . . . A A 24 ARG HG2 . 30934 1 248 . 1 . 1 24 24 ARG HG3 H 1 1.557 0.005 . . . . . A A 24 ARG HG3 . 30934 1 249 . 1 . 1 24 24 ARG HD2 H 1 3.135 0.005 . . . . . A A 24 ARG HD2 . 30934 1 250 . 1 . 1 24 24 ARG HD3 H 1 3.202 0.003 . . . . . A A 24 ARG HD3 . 30934 1 251 . 1 . 1 24 24 ARG HE H 1 7.210 0.000 . . . . . A A 24 ARG HE . 30934 1 252 . 1 . 1 24 24 ARG CA C 13 57.425 0.000 . . . . . A A 24 ARG CA . 30934 1 253 . 1 . 1 24 24 ARG CB C 13 29.116 0.000 . . . . . A A 24 ARG CB . 30934 1 254 . 1 . 1 24 24 ARG CG C 13 28.001 0.000 . . . . . A A 24 ARG CG . 30934 1 255 . 1 . 1 24 24 ARG CD C 13 43.336 0.000 . . . . . A A 24 ARG CD . 30934 1 256 . 1 . 1 24 24 ARG N N 15 117.871 0.000 . . . . . A A 24 ARG N . 30934 1 257 . 1 . 1 25 25 PHE H H 1 7.774 0.001 . . . . . A A 25 PHE H . 30934 1 258 . 1 . 1 25 25 PHE HA H 1 5.067 0.000 . . . . . A A 25 PHE HA . 30934 1 259 . 1 . 1 25 25 PHE HB2 H 1 2.877 0.015 . . . . . A A 25 PHE HB2 . 30934 1 260 . 1 . 1 25 25 PHE HB3 H 1 3.029 0.000 . . . . . A A 25 PHE HB3 . 30934 1 261 . 1 . 1 25 25 PHE HD1 H 1 7.119 0.011 . . . . . A A 25 PHE HD1 . 30934 1 262 . 1 . 1 25 25 PHE HD2 H 1 7.119 0.011 . . . . . A A 25 PHE HD2 . 30934 1 263 . 1 . 1 25 25 PHE HE1 H 1 7.371 0.001 . . . . . A A 25 PHE HE1 . 30934 1 264 . 1 . 1 25 25 PHE HE2 H 1 7.371 0.001 . . . . . A A 25 PHE HE2 . 30934 1 265 . 1 . 1 25 25 PHE HZ H 1 7.343 0.000 . . . . . A A 25 PHE HZ . 30934 1 266 . 1 . 1 25 25 PHE CA C 13 56.247 0.000 . . . . . A A 25 PHE CA . 30934 1 267 . 1 . 1 25 25 PHE CB C 13 41.587 0.000 . . . . . A A 25 PHE CB . 30934 1 268 . 1 . 1 25 25 PHE N N 15 117.471 0.000 . . . . . A A 25 PHE N . 30934 1 269 . 1 . 1 26 26 LEU H H 1 9.366 0.000 . . . . . A A 26 LEU H . 30934 1 270 . 1 . 1 26 26 LEU HA H 1 4.729 0.000 . . . . . A A 26 LEU HA . 30934 1 271 . 1 . 1 26 26 LEU HB2 H 1 1.400 0.000 . . . . . A A 26 LEU HB2 . 30934 1 272 . 1 . 1 26 26 LEU HB3 H 1 1.643 0.004 . . . . . A A 26 LEU HB3 . 30934 1 273 . 1 . 1 26 26 LEU HG H 1 1.657 0.000 . . . . . A A 26 LEU HG . 30934 1 274 . 1 . 1 26 26 LEU HD11 H 1 0.871 0.000 . . . . . A A 26 LEU HD11 . 30934 1 275 . 1 . 1 26 26 LEU HD12 H 1 0.871 0.000 . . . . . A A 26 LEU HD12 . 30934 1 276 . 1 . 1 26 26 LEU HD13 H 1 0.871 0.000 . . . . . A A 26 LEU HD13 . 30934 1 277 . 1 . 1 26 26 LEU HD21 H 1 0.815 0.000 . . . . . A A 26 LEU HD21 . 30934 1 278 . 1 . 1 26 26 LEU HD22 H 1 0.815 0.000 . . . . . A A 26 LEU HD22 . 30934 1 279 . 1 . 1 26 26 LEU HD23 H 1 0.815 0.000 . . . . . A A 26 LEU HD23 . 30934 1 280 . 1 . 1 26 26 LEU CB C 13 44.656 0.000 . . . . . A A 26 LEU CB . 30934 1 281 . 1 . 1 26 26 LEU CG C 13 27.486 0.000 . . . . . A A 26 LEU CG . 30934 1 282 . 1 . 1 26 26 LEU CD1 C 13 24.505 0.000 . . . . . A A 26 LEU CD1 . 30934 1 283 . 1 . 1 26 26 LEU CD2 C 13 25.427 0.000 . . . . . A A 26 LEU CD2 . 30934 1 284 . 1 . 1 26 26 LEU N N 15 123.577 0.000 . . . . . A A 26 LEU N . 30934 1 285 . 1 . 1 27 27 TYR H H 1 8.385 0.000 . . . . . A A 27 TYR H . 30934 1 286 . 1 . 1 27 27 TYR HA H 1 5.026 0.005 . . . . . A A 27 TYR HA . 30934 1 287 . 1 . 1 27 27 TYR HB2 H 1 2.268 0.004 . . . . . A A 27 TYR HB2 . 30934 1 288 . 1 . 1 27 27 TYR HB3 H 1 2.684 0.000 . . . . . A A 27 TYR HB3 . 30934 1 289 . 1 . 1 27 27 TYR HD1 H 1 6.859 0.002 . . . . . A A 27 TYR HD1 . 30934 1 290 . 1 . 1 27 27 TYR HD2 H 1 6.859 0.002 . . . . . A A 27 TYR HD2 . 30934 1 291 . 1 . 1 27 27 TYR HE1 H 1 6.654 0.010 . . . . . A A 27 TYR HE1 . 30934 1 292 . 1 . 1 27 27 TYR HE2 H 1 6.654 0.010 . . . . . A A 27 TYR HE2 . 30934 1 293 . 1 . 1 27 27 TYR CA C 13 56.676 0.000 . . . . . A A 27 TYR CA . 30934 1 294 . 1 . 1 27 27 TYR CB C 13 38.947 0.000 . . . . . A A 27 TYR CB . 30934 1 295 . 1 . 1 27 27 TYR N N 15 124.357 0.000 . . . . . A A 27 TYR N . 30934 1 296 . 1 . 1 28 28 CYS H H 1 9.038 0.000 . . . . . A A 28 CYS H . 30934 1 297 . 1 . 1 28 28 CYS HA H 1 5.102 0.000 . . . . . A A 28 CYS HA . 30934 1 298 . 1 . 1 28 28 CYS HB2 H 1 2.929 0.000 . . . . . A A 28 CYS HB2 . 30934 1 299 . 1 . 1 28 28 CYS HB3 H 1 3.200 0.000 . . . . . A A 28 CYS HB3 . 30934 1 300 . 1 . 1 28 28 CYS CA C 13 54.310 0.000 . . . . . A A 28 CYS CA . 30934 1 301 . 1 . 1 28 28 CYS CB C 13 43.413 0.000 . . . . . A A 28 CYS CB . 30934 1 302 . 1 . 1 28 28 CYS N N 15 127.343 0.000 . . . . . A A 28 CYS N . 30934 1 303 . 1 . 1 29 29 CYS H H 1 9.086 0.000 . . . . . A A 29 CYS H . 30934 1 304 . 1 . 1 29 29 CYS HA H 1 5.326 0.005 . . . . . A A 29 CYS HA . 30934 1 305 . 1 . 1 29 29 CYS HB2 H 1 2.470 0.007 . . . . . A A 29 CYS HB2 . 30934 1 306 . 1 . 1 29 29 CYS HB3 H 1 3.089 0.006 . . . . . A A 29 CYS HB3 . 30934 1 307 . 1 . 1 29 29 CYS CA C 13 52.003 0.000 . . . . . A A 29 CYS CA . 30934 1 308 . 1 . 1 29 29 CYS CB C 13 44.789 0.000 . . . . . A A 29 CYS CB . 30934 1 309 . 1 . 1 29 29 CYS N N 15 120.717 0.000 . . . . . A A 29 CYS N . 30934 1 310 . 1 . 1 30 30 PRO HA H 1 4.635 0.000 . . . . . A A 30 PRO HA . 30934 1 311 . 1 . 1 30 30 PRO HB2 H 1 2.043 0.000 . . . . . A A 30 PRO HB2 . 30934 1 312 . 1 . 1 30 30 PRO HB3 H 1 2.479 0.000 . . . . . A A 30 PRO HB3 . 30934 1 313 . 1 . 1 30 30 PRO HG2 H 1 2.158 0.000 . . . . . A A 30 PRO HG2 . 30934 1 314 . 1 . 1 30 30 PRO HG3 H 1 2.256 0.000 . . . . . A A 30 PRO HG3 . 30934 1 315 . 1 . 1 30 30 PRO HD2 H 1 3.743 0.005 . . . . . A A 30 PRO HD2 . 30934 1 316 . 1 . 1 30 30 PRO HD3 H 1 3.970 0.000 . . . . . A A 30 PRO HD3 . 30934 1 317 . 1 . 1 30 30 PRO CA C 13 63.473 0.000 . . . . . A A 30 PRO CA . 30934 1 318 . 1 . 1 30 30 PRO CB C 13 32.419 0.000 . . . . . A A 30 PRO CB . 30934 1 319 . 1 . 1 30 30 PRO CG C 13 27.894 0.000 . . . . . A A 30 PRO CG . 30934 1 320 . 1 . 1 30 30 PRO CD C 13 51.341 0.000 . . . . . A A 30 PRO CD . 30934 1 321 . 1 . 1 31 31 ARG H H 1 8.458 0.001 . . . . . A A 31 ARG H . 30934 1 322 . 1 . 1 31 31 ARG HA H 1 4.114 0.000 . . . . . A A 31 ARG HA . 30934 1 323 . 1 . 1 31 31 ARG HB2 H 1 1.700 0.005 . . . . . A A 31 ARG HB2 . 30934 1 324 . 1 . 1 31 31 ARG HB3 H 1 1.796 0.005 . . . . . A A 31 ARG HB3 . 30934 1 325 . 1 . 1 31 31 ARG HG2 H 1 1.580 0.005 . . . . . A A 31 ARG HG2 . 30934 1 326 . 1 . 1 31 31 ARG HG3 H 1 1.580 0.005 . . . . . A A 31 ARG HG3 . 30934 1 327 . 1 . 1 31 31 ARG HD2 H 1 3.168 0.004 . . . . . A A 31 ARG HD2 . 30934 1 328 . 1 . 1 31 31 ARG HD3 H 1 3.168 0.004 . . . . . A A 31 ARG HD3 . 30934 1 329 . 1 . 1 31 31 ARG HE H 1 7.213 0.000 . . . . . A A 31 ARG HE . 30934 1 330 . 1 . 1 31 31 ARG CA C 13 57.152 0.000 . . . . . A A 31 ARG CA . 30934 1 331 . 1 . 1 31 31 ARG CB C 13 30.789 0.000 . . . . . A A 31 ARG CB . 30934 1 332 . 1 . 1 31 31 ARG CG C 13 28.215 0.000 . . . . . A A 31 ARG CG . 30934 1 333 . 1 . 1 31 31 ARG CD C 13 43.318 0.000 . . . . . A A 31 ARG CD . 30934 1 334 . 1 . 1 31 31 ARG N N 15 121.563 0.000 . . . . . A A 31 ARG N . 30934 1 335 . 1 . 1 32 32 ARG H H 1 7.880 0.000 . . . . . A A 32 ARG H . 30934 1 336 . 1 . 1 32 32 ARG HA H 1 4.173 0.000 . . . . . A A 32 ARG HA . 30934 1 337 . 1 . 1 32 32 ARG HB2 H 1 1.704 0.004 . . . . . A A 32 ARG HB2 . 30934 1 338 . 1 . 1 32 32 ARG HB3 H 1 1.832 0.006 . . . . . A A 32 ARG HB3 . 30934 1 339 . 1 . 1 32 32 ARG HG2 H 1 1.554 0.000 . . . . . A A 32 ARG HG2 . 30934 1 340 . 1 . 1 32 32 ARG HG3 H 1 1.554 0.000 . . . . . A A 32 ARG HG3 . 30934 1 341 . 1 . 1 32 32 ARG HD2 H 1 3.178 0.000 . . . . . A A 32 ARG HD2 . 30934 1 342 . 1 . 1 32 32 ARG HD3 H 1 3.178 0.000 . . . . . A A 32 ARG HD3 . 30934 1 343 . 1 . 1 32 32 ARG HE H 1 7.226 0.000 . . . . . A A 32 ARG HE . 30934 1 344 . 1 . 1 32 32 ARG CA C 13 57.141 0.000 . . . . . A A 32 ARG CA . 30934 1 345 . 1 . 1 32 32 ARG CB C 13 31.668 0.000 . . . . . A A 32 ARG CB . 30934 1 346 . 1 . 1 32 32 ARG CG C 13 27.937 0.000 . . . . . A A 32 ARG CG . 30934 1 347 . 1 . 1 32 32 ARG CD C 13 43.536 0.000 . . . . . A A 32 ARG CD . 30934 1 stop_ save_