data_30767 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30767 _Entry.Title ; Solution NMR structure of recifin, a cysteine-rich tyrosyl-DNA Phosphodiesterase I modulatory peptide from the marine sponge Axinella sp. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-07-02 _Entry.Accession_date 2020-07-02 _Entry.Last_release_date 2020-07-24 _Entry.Original_release_date 2020-07-24 _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 C. Schroeder C. I. . . 30767 2 K. Rosengren K. J. . . 30767 3 B. O'Keefe B. R. . . 30767 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID TOXIN . 30767 'cystine-rich peptide' . 30767 'marine natural product' . 30767 'protein knot' . 30767 'tyrosyl-DNA Phosphodiesterase I inhibitor' . 30767 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30767 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 98 30767 '1H chemical shifts' 271 30767 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 . . 2022-07-01 2020-07-02 update BMRB 'update entry citation' 30767 1 . . 2021-02-04 2020-07-02 original author 'original release' 30767 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6XN9 'BMRB Entry Tracking System' 30767 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30767 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33263997 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Recifin A, Initial Example of the Tyr-Lock Peptide Structural Family, Is a Selective Allosteric Inhibitor of Tyrosyl-DNA Phosphodiesterase I ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 142 _Citation.Journal_issue 50 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _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 21178 _Citation.Page_last 21188 _Citation.Year 2020 _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 Lauren Krumpe . . . . 30767 1 2 Brice Wilson . . . . 30767 1 3 Christophe Marchand C. . . . 30767 1 4 Suthananda Sunassee S. N. . . 30767 1 5 Alun Bermingham A. . . . 30767 1 6 Wenjie Wang W. . . . 30767 1 7 Edmund Price E. . . . 30767 1 8 Tad Guszczynski T. . . . 30767 1 9 James Kelley J. A. . . 30767 1 10 Kirk Gustafson K. R. . . 30767 1 11 Yves Pommier Y. . . . 30767 1 12 'K Johan' Rosengren K. J. . . 30767 1 13 Christina Schroeder C. I. . . 30767 1 14 Barry O'Keefe B. R. . . 30767 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30767 _Assembly.ID 1 _Assembly.Name 'Recifin modulatory peptide' _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 . . . . . . 30767 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 5 5 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . . . 30767 1 2 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 39 39 SG . . . . . . . . . . . . 30767 1 3 disulfide single . 1 . 1 CYS 22 22 SG . 1 . 1 CYS 42 42 SG . . . . . . . . . . . . 30767 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30767 _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 ; XEAFCYSDRFCQNYIGSIPD CCFGRGSYSFELQPPPWECY QC ; _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 42 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method nat _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4924.441 _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 . 30767 1 2 . GLU . 30767 1 3 . ALA . 30767 1 4 . PHE . 30767 1 5 . CYS . 30767 1 6 . TYR . 30767 1 7 . SER . 30767 1 8 . ASP . 30767 1 9 . ARG . 30767 1 10 . PHE . 30767 1 11 . CYS . 30767 1 12 . GLN . 30767 1 13 . ASN . 30767 1 14 . TYR . 30767 1 15 . ILE . 30767 1 16 . GLY . 30767 1 17 . SER . 30767 1 18 . ILE . 30767 1 19 . PRO . 30767 1 20 . ASP . 30767 1 21 . CYS . 30767 1 22 . CYS . 30767 1 23 . PHE . 30767 1 24 . GLY . 30767 1 25 . ARG . 30767 1 26 . GLY . 30767 1 27 . SER . 30767 1 28 . TYR . 30767 1 29 . SER . 30767 1 30 . PHE . 30767 1 31 . GLU . 30767 1 32 . LEU . 30767 1 33 . GLN . 30767 1 34 . PRO . 30767 1 35 . PRO . 30767 1 36 . PRO . 30767 1 37 . TRP . 30767 1 38 . GLU . 30767 1 39 . CYS . 30767 1 40 . TYR . 30767 1 41 . GLN . 30767 1 42 . CYS . 30767 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 . PCA 1 1 30767 1 . GLU 2 2 30767 1 . ALA 3 3 30767 1 . PHE 4 4 30767 1 . CYS 5 5 30767 1 . TYR 6 6 30767 1 . SER 7 7 30767 1 . ASP 8 8 30767 1 . ARG 9 9 30767 1 . PHE 10 10 30767 1 . CYS 11 11 30767 1 . GLN 12 12 30767 1 . ASN 13 13 30767 1 . TYR 14 14 30767 1 . ILE 15 15 30767 1 . GLY 16 16 30767 1 . SER 17 17 30767 1 . ILE 18 18 30767 1 . PRO 19 19 30767 1 . ASP 20 20 30767 1 . CYS 21 21 30767 1 . CYS 22 22 30767 1 . PHE 23 23 30767 1 . GLY 24 24 30767 1 . ARG 25 25 30767 1 . GLY 26 26 30767 1 . SER 27 27 30767 1 . TYR 28 28 30767 1 . SER 29 29 30767 1 . PHE 30 30 30767 1 . GLU 31 31 30767 1 . LEU 32 32 30767 1 . GLN 33 33 30767 1 . PRO 34 34 30767 1 . PRO 35 35 30767 1 . PRO 36 36 30767 1 . TRP 37 37 30767 1 . GLU 38 38 30767 1 . CYS 39 39 30767 1 . TYR 40 40 30767 1 . GLN 41 41 30767 1 . CYS 42 42 30767 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 30767 _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 . 2041915 organism . 'Axinella sp. 1 TF-2017' 'Axinella sp. 1 TF-2017' . . Eukaryota Metazoa Axinella 'Axinella sp. 1 TF-2017' . . . . . . . . . . . . . 30767 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 30767 _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 . 'purified from the natural source' . . . . . . . . . . . . . . . . 30767 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 30767 _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 2019-11-14 _Chem_comp.Modified_date 2019-11-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces PCC _Chem_comp.One_letter_code Q _Chem_comp.Three_letter_code PCA _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _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 GLN _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 30767 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30767 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 30767 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 30767 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 30767 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 30767 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 30767 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 30767 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 30767 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 . 30767 PCA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 30767 PCA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 30767 PCA CG CG CG CG . C . . N 0 . . . 1 no no . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 30767 PCA CD CD CD CD . C . . N 0 . . . 1 no no . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 30767 PCA OE OE OE OE . O . . N 0 . . . 1 no no . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 30767 PCA C C C C . C . . N 0 . . . 1 no no . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 30767 PCA O O O O . O . . N 0 . . . 1 no no . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 30767 PCA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 30767 PCA H H H HN . H . . N 0 . . . 1 no no . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 30767 PCA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 30767 PCA HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 30767 PCA HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 30767 PCA HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 30767 PCA HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 30767 PCA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 30767 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 . 30767 PCA 2 . SING N CD no N 2 . 30767 PCA 3 . SING N H no N 3 . 30767 PCA 4 . SING CA CB no N 4 . 30767 PCA 5 . SING CA C no N 5 . 30767 PCA 6 . SING CA HA no N 6 . 30767 PCA 7 . SING CB CG no N 7 . 30767 PCA 8 . SING CB HB2 no N 8 . 30767 PCA 9 . SING CB HB3 no N 9 . 30767 PCA 10 . SING CG CD no N 10 . 30767 PCA 11 . SING CG HG2 no N 11 . 30767 PCA 12 . SING CG HG3 no N 12 . 30767 PCA 13 . DOUB CD OE no N 13 . 30767 PCA 14 . DOUB C O no N 14 . 30767 PCA 15 . SING C OXT no N 15 . 30767 PCA 16 . SING OXT HXT no N 16 . 30767 PCA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30767 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '4 mg/mL recifin, 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 recifin 'natural abundance' . . 1 $entity_1 . . 4 . . mg/mL . . . . 30767 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30767 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '4 mg/mL recifin, 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 recifin 'natural abundance' . . 1 $entity_1 . . 4 . . mg/mL . . . . 30767 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 30767 _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 30767 1 pH 4.85 . pH 30767 1 pressure 1 . atm 30767 1 temperature 298 . K 30767 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30767 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30767 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 30767 1 processing . 30767 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30767 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30767 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30767 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30767 _Software.ID 3 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 30767 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30767 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30767 _Software.ID 4 _Software.Type . _Software.Name CYANA _Software.Version 3.97 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30767 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30767 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30767 _Software.ID 5 _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' . . 30767 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30767 5 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 30767 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'equipped with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 30767 _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' . 600 . . . 30767 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 30767 _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 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30767 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30767 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30767 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30767 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30767 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 30767 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 water protons . . . . ppm 4.76 internal indirect 0.251449530 . . . . . 30767 1 H 1 water protons . . . . ppm 4.76 internal direct 1 . . . . . 30767 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 30767 _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 '2D 1H-1H NOESY' . . . 30767 1 2 '2D 1H-1H TOCSY' . . . 30767 1 3 '2D 1H-1H NOESY' . . . 30767 1 4 '2D 1H-1H TOCSY' . . . 30767 1 5 '2D 1H-13C HSQC' . . . 30767 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 PCA H H 1 7.941 0.004 . 1 . . . . A 1 PCA H . 30767 1 2 . 1 . 1 1 1 PCA CA C 13 59.505 0.000 . 1 . . . . A 1 PCA CA . 30767 1 3 . 1 . 1 1 1 PCA CB C 13 27.979 0.007 . 1 . . . . A 1 PCA CB . 30767 1 4 . 1 . 1 1 1 PCA CG C 13 31.968 0.000 . 1 . . . . A 1 PCA CG . 30767 1 5 . 1 . 1 1 1 PCA HA H 1 4.363 0.000 . 1 . . . . A 1 PCA HA . 30767 1 6 . 1 . 1 1 1 PCA HB2 H 1 2.530 0.000 . 2 . . . . A 1 PCA HB2 . 30767 1 7 . 1 . 1 1 1 PCA HB3 H 1 2.036 0.000 . 2 . . . . A 1 PCA HB3 . 30767 1 8 . 1 . 1 1 1 PCA HG2 H 1 2.545 0.004 . 2 . . . . A 1 PCA HG2 . 30767 1 9 . 1 . 1 1 1 PCA HG3 H 1 2.376 0.004 . 2 . . . . A 1 PCA HG3 . 30767 1 10 . 1 . 1 2 2 GLU H H 1 8.424 0.000 . 1 . . . . A 2 GLU H . 30767 1 11 . 1 . 1 2 2 GLU HA H 1 4.321 0.000 . 1 . . . . A 2 GLU HA . 30767 1 12 . 1 . 1 2 2 GLU HB2 H 1 1.905 0.000 . 1 . . . . A 2 GLU HB2 . 30767 1 13 . 1 . 1 2 2 GLU HB3 H 1 1.733 0.000 . 1 . . . . A 2 GLU HB3 . 30767 1 14 . 1 . 1 2 2 GLU HG2 H 1 2.083 0.000 . 2 . . . . A 2 GLU HG2 . 30767 1 15 . 1 . 1 2 2 GLU HG3 H 1 2.083 0.000 . 2 . . . . A 2 GLU HG3 . 30767 1 16 . 1 . 1 2 2 GLU CA C 13 55.973 0.000 . 1 . . . . A 2 GLU CA . 30767 1 17 . 1 . 1 2 2 GLU CB C 13 30.200 0.011 . 1 . . . . A 2 GLU CB . 30767 1 18 . 1 . 1 2 2 GLU CG C 13 35.965 0.000 . 1 . . . . A 2 GLU CG . 30767 1 19 . 1 . 1 3 3 ALA H H 1 8.191 0.000 . 1 . . . . A 3 ALA H . 30767 1 20 . 1 . 1 3 3 ALA HA H 1 4.478 0.000 . 1 . . . . A 3 ALA HA . 30767 1 21 . 1 . 1 3 3 ALA HB1 H 1 1.302 0.000 . 1 . . . . A 3 ALA HB1 . 30767 1 22 . 1 . 1 3 3 ALA HB2 H 1 1.302 0.000 . 1 . . . . A 3 ALA HB2 . 30767 1 23 . 1 . 1 3 3 ALA HB3 H 1 1.302 0.000 . 1 . . . . A 3 ALA HB3 . 30767 1 24 . 1 . 1 3 3 ALA CA C 13 51.414 0.000 . 1 . . . . A 3 ALA CA . 30767 1 25 . 1 . 1 3 3 ALA CB C 13 20.194 0.000 . 1 . . . . A 3 ALA CB . 30767 1 26 . 1 . 1 4 4 PHE H H 1 8.818 0.004 . 1 . . . . A 4 PHE H . 30767 1 27 . 1 . 1 4 4 PHE HA H 1 4.464 0.000 . 1 . . . . A 4 PHE HA . 30767 1 28 . 1 . 1 4 4 PHE HB2 H 1 3.202 0.000 . 1 . . . . A 4 PHE HB2 . 30767 1 29 . 1 . 1 4 4 PHE HB3 H 1 2.746 0.000 . 1 . . . . A 4 PHE HB3 . 30767 1 30 . 1 . 1 4 4 PHE HD1 H 1 7.160 0.004 . 3 . . . . A 4 PHE HD1 . 30767 1 31 . 1 . 1 4 4 PHE HD2 H 1 7.160 0.004 . 3 . . . . A 4 PHE HD2 . 30767 1 32 . 1 . 1 4 4 PHE HE1 H 1 7.282 0.003 . 3 . . . . A 4 PHE HE1 . 30767 1 33 . 1 . 1 4 4 PHE HE2 H 1 7.282 0.003 . 3 . . . . A 4 PHE HE2 . 30767 1 34 . 1 . 1 4 4 PHE CA C 13 59.034 0.000 . 1 . . . . A 4 PHE CA . 30767 1 35 . 1 . 1 4 4 PHE CB C 13 38.529 0.000 . 1 . . . . A 4 PHE CB . 30767 1 36 . 1 . 1 5 5 CYS H H 1 8.226 0.000 . 1 . . . . A 5 CYS H . 30767 1 37 . 1 . 1 5 5 CYS HA H 1 5.428 0.000 . 1 . . . . A 5 CYS HA . 30767 1 38 . 1 . 1 5 5 CYS HB2 H 1 3.430 0.000 . 2 . . . . A 5 CYS HB2 . 30767 1 39 . 1 . 1 5 5 CYS HB3 H 1 3.082 0.000 . 2 . . . . A 5 CYS HB3 . 30767 1 40 . 1 . 1 5 5 CYS CA C 13 54.966 0.000 . 1 . . . . A 5 CYS CA . 30767 1 41 . 1 . 1 5 5 CYS CB C 13 41.977 0.009 . 1 . . . . A 5 CYS CB . 30767 1 42 . 1 . 1 6 6 TYR H H 1 9.153 0.000 . 1 . . . . A 6 TYR H . 30767 1 43 . 1 . 1 6 6 TYR HA H 1 5.552 0.000 . 1 . . . . A 6 TYR HA . 30767 1 44 . 1 . 1 6 6 TYR HB2 H 1 3.126 0.000 . 1 . . . . A 6 TYR HB2 . 30767 1 45 . 1 . 1 6 6 TYR HB3 H 1 3.050 0.000 . 1 . . . . A 6 TYR HB3 . 30767 1 46 . 1 . 1 6 6 TYR HD1 H 1 7.085 0.003 . 3 . . . . A 6 TYR HD1 . 30767 1 47 . 1 . 1 6 6 TYR HD2 H 1 6.631 0.000 . 3 . . . . A 6 TYR HD2 . 30767 1 48 . 1 . 1 6 6 TYR HE1 H 1 6.928 0.003 . 3 . . . . A 6 TYR HE1 . 30767 1 49 . 1 . 1 6 6 TYR HE2 H 1 6.632 0.000 . 3 . . . . A 6 TYR HE2 . 30767 1 50 . 1 . 1 6 6 TYR HH H 1 7.958 0.000 . 1 . . . . A 6 TYR HH . 30767 1 51 . 1 . 1 6 6 TYR CA C 13 55.993 0.000 . 1 . . . . A 6 TYR CA . 30767 1 52 . 1 . 1 6 6 TYR CB C 13 39.923 0.000 . 1 . . . . A 6 TYR CB . 30767 1 53 . 1 . 1 7 7 SER H H 1 8.984 0.003 . 1 . . . . A 7 SER H . 30767 1 54 . 1 . 1 7 7 SER HA H 1 4.584 0.000 . 1 . . . . A 7 SER HA . 30767 1 55 . 1 . 1 7 7 SER HB2 H 1 4.153 0.000 . 2 . . . . A 7 SER HB2 . 30767 1 56 . 1 . 1 7 7 SER HB3 H 1 3.978 0.000 . 2 . . . . A 7 SER HB3 . 30767 1 57 . 1 . 1 7 7 SER CA C 13 58.959 0.000 . 1 . . . . A 7 SER CA . 30767 1 58 . 1 . 1 7 7 SER CB C 13 63.362 0.000 . 1 . . . . A 7 SER CB . 30767 1 59 . 1 . 1 8 8 ASP H H 1 9.297 0.000 . 1 . . . . A 8 ASP H . 30767 1 60 . 1 . 1 8 8 ASP HA H 1 5.014 0.000 . 1 . . . . A 8 ASP HA . 30767 1 61 . 1 . 1 8 8 ASP HB2 H 1 2.995 0.000 . 2 . . . . A 8 ASP HB2 . 30767 1 62 . 1 . 1 8 8 ASP HB3 H 1 2.887 0.000 . 2 . . . . A 8 ASP HB3 . 30767 1 63 . 1 . 1 8 8 ASP CA C 13 52.180 0.000 . 1 . . . . A 8 ASP CA . 30767 1 64 . 1 . 1 8 8 ASP CB C 13 42.603 0.000 . 1 . . . . A 8 ASP CB . 30767 1 65 . 1 . 1 9 9 ARG H H 1 8.768 0.000 . 1 . . . . A 9 ARG H . 30767 1 66 . 1 . 1 9 9 ARG HA H 1 4.052 0.000 . 1 . . . . A 9 ARG HA . 30767 1 67 . 1 . 1 9 9 ARG HB2 H 1 1.539 0.000 . 1 . . . . A 9 ARG HB2 . 30767 1 68 . 1 . 1 9 9 ARG HB3 H 1 1.077 0.000 . 1 . . . . A 9 ARG HB3 . 30767 1 69 . 1 . 1 9 9 ARG HG2 H 1 1.810 0.000 . 2 . . . . A 9 ARG HG2 . 30767 1 70 . 1 . 1 9 9 ARG HG3 H 1 1.696 0.000 . 2 . . . . A 9 ARG HG3 . 30767 1 71 . 1 . 1 9 9 ARG HD2 H 1 3.264 0.000 . 2 . . . . A 9 ARG HD2 . 30767 1 72 . 1 . 1 9 9 ARG HD3 H 1 3.264 0.000 . 2 . . . . A 9 ARG HD3 . 30767 1 73 . 1 . 1 9 9 ARG HE H 1 7.136 0.000 . 1 . . . . A 9 ARG HE . 30767 1 74 . 1 . 1 9 9 ARG CA C 13 55.427 0.000 . 1 . . . . A 9 ARG CA . 30767 1 75 . 1 . 1 9 9 ARG CB C 13 29.115 0.000 . 1 . . . . A 9 ARG CB . 30767 1 76 . 1 . 1 9 9 ARG CG C 13 26.712 0.000 . 1 . . . . A 9 ARG CG . 30767 1 77 . 1 . 1 10 10 PHE H H 1 7.868 0.004 . 1 . . . . A 10 PHE H . 30767 1 78 . 1 . 1 10 10 PHE HA H 1 4.674 0.000 . 1 . . . . A 10 PHE HA . 30767 1 79 . 1 . 1 10 10 PHE HB2 H 1 3.506 0.000 . 1 . . . . A 10 PHE HB2 . 30767 1 80 . 1 . 1 10 10 PHE HB3 H 1 2.536 0.000 . 1 . . . . A 10 PHE HB3 . 30767 1 81 . 1 . 1 10 10 PHE HD1 H 1 7.261 0.004 . 3 . . . . A 10 PHE HD1 . 30767 1 82 . 1 . 1 10 10 PHE HD2 H 1 7.261 0.004 . 3 . . . . A 10 PHE HD2 . 30767 1 83 . 1 . 1 10 10 PHE HE1 H 1 7.357 0.000 . 3 . . . . A 10 PHE HE1 . 30767 1 84 . 1 . 1 10 10 PHE HE2 H 1 7.357 0.000 . 3 . . . . A 10 PHE HE2 . 30767 1 85 . 1 . 1 10 10 PHE CA C 13 57.126 0.000 . 1 . . . . A 10 PHE CA . 30767 1 86 . 1 . 1 10 10 PHE CB C 13 39.415 0.000 . 1 . . . . A 10 PHE CB . 30767 1 87 . 1 . 1 11 11 CYS H H 1 8.059 0.000 . 1 . . . . A 11 CYS H . 30767 1 88 . 1 . 1 11 11 CYS HA H 1 2.677 0.000 . 1 . . . . A 11 CYS HA . 30767 1 89 . 1 . 1 11 11 CYS HB2 H 1 2.664 0.000 . 2 . . . . A 11 CYS HB2 . 30767 1 90 . 1 . 1 11 11 CYS HB3 H 1 1.870 0.000 . 2 . . . . A 11 CYS HB3 . 30767 1 91 . 1 . 1 11 11 CYS CA C 13 58.791 0.000 . 1 . . . . A 11 CYS CA . 30767 1 92 . 1 . 1 11 11 CYS CB C 13 37.634 0.000 . 1 . . . . A 11 CYS CB . 30767 1 93 . 1 . 1 12 12 GLN H H 1 9.867 0.000 . 1 . . . . A 12 GLN H . 30767 1 94 . 1 . 1 12 12 GLN HA H 1 4.386 0.000 . 1 . . . . A 12 GLN HA . 30767 1 95 . 1 . 1 12 12 GLN HB2 H 1 2.049 0.000 . 1 . . . . A 12 GLN HB2 . 30767 1 96 . 1 . 1 12 12 GLN HB3 H 1 1.940 0.000 . 1 . . . . A 12 GLN HB3 . 30767 1 97 . 1 . 1 12 12 GLN HG2 H 1 2.247 0.000 . 2 . . . . A 12 GLN HG2 . 30767 1 98 . 1 . 1 12 12 GLN HG3 H 1 2.247 0.000 . 2 . . . . A 12 GLN HG3 . 30767 1 99 . 1 . 1 12 12 GLN HE21 H 1 7.282 0.004 . 2 . . . . A 12 GLN HE21 . 30767 1 100 . 1 . 1 12 12 GLN HE22 H 1 6.839 0.004 . 2 . . . . A 12 GLN HE22 . 30767 1 101 . 1 . 1 12 12 GLN CA C 13 56.498 0.000 . 1 . . . . A 12 GLN CA . 30767 1 102 . 1 . 1 12 12 GLN CB C 13 30.626 0.000 . 1 . . . . A 12 GLN CB . 30767 1 103 . 1 . 1 12 12 GLN CG C 13 34.191 0.000 . 1 . . . . A 12 GLN CG . 30767 1 104 . 1 . 1 13 13 ASN H H 1 9.838 0.002 . 1 . . . . A 13 ASN H . 30767 1 105 . 1 . 1 13 13 ASN HA H 1 5.173 0.000 . 1 . . . . A 13 ASN HA . 30767 1 106 . 1 . 1 13 13 ASN HB2 H 1 3.035 0.000 . 1 . . . . A 13 ASN HB2 . 30767 1 107 . 1 . 1 13 13 ASN HB3 H 1 2.942 0.000 . 1 . . . . A 13 ASN HB3 . 30767 1 108 . 1 . 1 13 13 ASN HD21 H 1 7.481 0.000 . 2 . . . . A 13 ASN HD21 . 30767 1 109 . 1 . 1 13 13 ASN HD22 H 1 6.962 0.004 . 2 . . . . A 13 ASN HD22 . 30767 1 110 . 1 . 1 13 13 ASN CA C 13 52.180 0.000 . 1 . . . . A 13 ASN CA . 30767 1 111 . 1 . 1 13 13 ASN CB C 13 38.323 0.000 . 1 . . . . A 13 ASN CB . 30767 1 112 . 1 . 1 14 14 TYR H H 1 8.743 0.000 . 1 . . . . A 14 TYR H . 30767 1 113 . 1 . 1 14 14 TYR HA H 1 4.498 0.000 . 1 . . . . A 14 TYR HA . 30767 1 114 . 1 . 1 14 14 TYR HB2 H 1 3.173 0.000 . 1 . . . . A 14 TYR HB2 . 30767 1 115 . 1 . 1 14 14 TYR HB3 H 1 2.931 0.000 . 1 . . . . A 14 TYR HB3 . 30767 1 116 . 1 . 1 14 14 TYR HD1 H 1 6.896 0.003 . 3 . . . . A 14 TYR HD1 . 30767 1 117 . 1 . 1 14 14 TYR HD2 H 1 6.896 0.003 . 3 . . . . A 14 TYR HD2 . 30767 1 118 . 1 . 1 14 14 TYR HE1 H 1 6.763 0.003 . 3 . . . . A 14 TYR HE1 . 30767 1 119 . 1 . 1 14 14 TYR HE2 H 1 6.763 0.003 . 3 . . . . A 14 TYR HE2 . 30767 1 120 . 1 . 1 14 14 TYR CA C 13 58.169 0.000 . 1 . . . . A 14 TYR CA . 30767 1 121 . 1 . 1 14 14 TYR CB C 13 39.045 0.000 . 1 . . . . A 14 TYR CB . 30767 1 122 . 1 . 1 15 15 ILE H H 1 8.774 0.000 . 1 . . . . A 15 ILE H . 30767 1 123 . 1 . 1 15 15 ILE HA H 1 4.430 0.000 . 1 . . . . A 15 ILE HA . 30767 1 124 . 1 . 1 15 15 ILE HB H 1 2.016 0.000 . 1 . . . . A 15 ILE HB . 30767 1 125 . 1 . 1 15 15 ILE HG12 H 1 0.991 0.004 . 2 . . . . A 15 ILE HG12 . 30767 1 126 . 1 . 1 15 15 ILE HG13 H 1 0.940 0.004 . 2 . . . . A 15 ILE HG13 . 30767 1 127 . 1 . 1 15 15 ILE HG21 H 1 0.939 0.000 . 1 . . . . A 15 ILE HG21 . 30767 1 128 . 1 . 1 15 15 ILE HG22 H 1 0.939 0.000 . 1 . . . . A 15 ILE HG22 . 30767 1 129 . 1 . 1 15 15 ILE HG23 H 1 0.939 0.000 . 1 . . . . A 15 ILE HG23 . 30767 1 130 . 1 . 1 15 15 ILE HD11 H 1 0.862 0.000 . 1 . . . . A 15 ILE HD11 . 30767 1 131 . 1 . 1 15 15 ILE HD12 H 1 0.862 0.000 . 1 . . . . A 15 ILE HD12 . 30767 1 132 . 1 . 1 15 15 ILE HD13 H 1 0.862 0.000 . 1 . . . . A 15 ILE HD13 . 30767 1 133 . 1 . 1 15 15 ILE CA C 13 60.683 0.000 . 1 . . . . A 15 ILE CA . 30767 1 134 . 1 . 1 15 15 ILE CB C 13 39.340 0.000 . 1 . . . . A 15 ILE CB . 30767 1 135 . 1 . 1 15 15 ILE CG2 C 13 18.436 0.000 . 1 . . . . A 15 ILE CG2 . 30767 1 136 . 1 . 1 15 15 ILE CD1 C 13 13.519 0.000 . 1 . . . . A 15 ILE CD1 . 30767 1 137 . 1 . 1 16 16 GLY H H 1 5.514 0.006 . 1 . . . . A 16 GLY H . 30767 1 138 . 1 . 1 16 16 GLY HA2 H 1 4.264 0.000 . 2 . . . . A 16 GLY HA2 . 30767 1 139 . 1 . 1 16 16 GLY HA3 H 1 3.304 0.000 . 2 . . . . A 16 GLY HA3 . 30767 1 140 . 1 . 1 16 16 GLY CA C 13 44.230 0.000 . 1 . . . . A 16 GLY CA . 30767 1 141 . 1 . 1 17 17 SER H H 1 8.708 0.000 . 1 . . . . A 17 SER H . 30767 1 142 . 1 . 1 17 17 SER HA H 1 5.182 0.000 . 1 . . . . A 17 SER HA . 30767 1 143 . 1 . 1 17 17 SER HB2 H 1 3.743 0.000 . 2 . . . . A 17 SER HB2 . 30767 1 144 . 1 . 1 17 17 SER HB3 H 1 3.743 0.000 . 2 . . . . A 17 SER HB3 . 30767 1 145 . 1 . 1 17 17 SER CA C 13 56.340 0.000 . 1 . . . . A 17 SER CA . 30767 1 146 . 1 . 1 17 17 SER CB C 13 72.313 0.000 . 1 . . . . A 17 SER CB . 30767 1 147 . 1 . 1 18 18 ILE H H 1 7.344 0.000 . 1 . . . . A 18 ILE H . 30767 1 148 . 1 . 1 18 18 ILE HA H 1 4.754 0.000 . 1 . . . . A 18 ILE HA . 30767 1 149 . 1 . 1 18 18 ILE HB H 1 1.947 0.000 . 1 . . . . A 18 ILE HB . 30767 1 150 . 1 . 1 18 18 ILE HG12 H 1 1.320 0.000 . 2 . . . . A 18 ILE HG12 . 30767 1 151 . 1 . 1 18 18 ILE HG13 H 1 1.320 0.000 . 2 . . . . A 18 ILE HG13 . 30767 1 152 . 1 . 1 18 18 ILE HG21 H 1 0.852 0.000 . 1 . . . . A 18 ILE HG21 . 30767 1 153 . 1 . 1 18 18 ILE HG22 H 1 0.852 0.000 . 1 . . . . A 18 ILE HG22 . 30767 1 154 . 1 . 1 18 18 ILE HG23 H 1 0.852 0.000 . 1 . . . . A 18 ILE HG23 . 30767 1 155 . 1 . 1 18 18 ILE HD11 H 1 0.822 0.000 . 1 . . . . A 18 ILE HD11 . 30767 1 156 . 1 . 1 18 18 ILE HD12 H 1 0.822 0.000 . 1 . . . . A 18 ILE HD12 . 30767 1 157 . 1 . 1 18 18 ILE HD13 H 1 0.822 0.000 . 1 . . . . A 18 ILE HD13 . 30767 1 158 . 1 . 1 18 18 ILE CA C 13 58.167 0.000 . 1 . . . . A 18 ILE CA . 30767 1 159 . 1 . 1 18 18 ILE CB C 13 39.466 0.000 . 1 . . . . A 18 ILE CB . 30767 1 160 . 1 . 1 18 18 ILE CG1 C 13 31.493 0.000 . 1 . . . . A 18 ILE CG1 . 30767 1 161 . 1 . 1 18 18 ILE CG2 C 13 18.173 0.000 . 1 . . . . A 18 ILE CG2 . 30767 1 162 . 1 . 1 18 18 ILE CD1 C 13 14.545 0.000 . 1 . . . . A 18 ILE CD1 . 30767 1 163 . 1 . 1 19 19 PRO HA H 1 4.452 0.000 . 1 . . . . A 19 PRO HA . 30767 1 164 . 1 . 1 19 19 PRO HB2 H 1 2.265 0.000 . 2 . . . . A 19 PRO HB2 . 30767 1 165 . 1 . 1 19 19 PRO HB3 H 1 1.840 0.000 . 2 . . . . A 19 PRO HB3 . 30767 1 166 . 1 . 1 19 19 PRO HG2 H 1 2.013 0.000 . 2 . . . . A 19 PRO HG2 . 30767 1 167 . 1 . 1 19 19 PRO HG3 H 1 2.013 0.000 . 2 . . . . A 19 PRO HG3 . 30767 1 168 . 1 . 1 19 19 PRO HD2 H 1 3.789 0.000 . 2 . . . . A 19 PRO HD2 . 30767 1 169 . 1 . 1 19 19 PRO HD3 H 1 3.674 0.000 . 2 . . . . A 19 PRO HD3 . 30767 1 170 . 1 . 1 19 19 PRO CA C 13 62.936 0.000 . 1 . . . . A 19 PRO CA . 30767 1 171 . 1 . 1 19 19 PRO CB C 13 32.028 0.000 . 1 . . . . A 19 PRO CB . 30767 1 172 . 1 . 1 19 19 PRO CG C 13 27.367 0.000 . 1 . . . . A 19 PRO CG . 30767 1 173 . 1 . 1 20 20 ASP H H 1 8.595 0.000 . 1 . . . . A 20 ASP H . 30767 1 174 . 1 . 1 20 20 ASP HA H 1 4.326 0.000 . 1 . . . . A 20 ASP HA . 30767 1 175 . 1 . 1 20 20 ASP HB2 H 1 2.366 0.000 . 2 . . . . A 20 ASP HB2 . 30767 1 176 . 1 . 1 20 20 ASP HB3 H 1 2.366 0.000 . 2 . . . . A 20 ASP HB3 . 30767 1 177 . 1 . 1 20 20 ASP CA C 13 53.873 0.000 . 1 . . . . A 20 ASP CA . 30767 1 178 . 1 . 1 20 20 ASP CB C 13 39.220 0.000 . 1 . . . . A 20 ASP CB . 30767 1 179 . 1 . 1 21 21 CYS H H 1 8.200 0.002 . 1 . . . . A 21 CYS H . 30767 1 180 . 1 . 1 21 21 CYS HA H 1 4.222 0.004 . 1 . . . . A 21 CYS HA . 30767 1 181 . 1 . 1 21 21 CYS HB2 H 1 3.581 0.003 . 1 . . . . A 21 CYS HB2 . 30767 1 182 . 1 . 1 21 21 CYS HB3 H 1 2.544 0.004 . 1 . . . . A 21 CYS HB3 . 30767 1 183 . 1 . 1 22 22 CYS H H 1 9.008 0.000 . 1 . . . . A 22 CYS H . 30767 1 184 . 1 . 1 22 22 CYS HA H 1 5.077 0.000 . 1 . . . . A 22 CYS HA . 30767 1 185 . 1 . 1 22 22 CYS HB2 H 1 3.478 0.000 . 1 . . . . A 22 CYS HB2 . 30767 1 186 . 1 . 1 22 22 CYS HB3 H 1 2.900 0.000 . 1 . . . . A 22 CYS HB3 . 30767 1 187 . 1 . 1 22 22 CYS CA C 13 54.027 0.000 . 1 . . . . A 22 CYS CA . 30767 1 188 . 1 . 1 22 22 CYS CB C 13 38.549 0.000 . 1 . . . . A 22 CYS CB . 30767 1 189 . 1 . 1 23 23 PHE H H 1 8.194 0.003 . 1 . . . . A 23 PHE H . 30767 1 190 . 1 . 1 23 23 PHE HA H 1 4.513 0.000 . 1 . . . . A 23 PHE HA . 30767 1 191 . 1 . 1 23 23 PHE HB2 H 1 3.451 0.000 . 1 . . . . A 23 PHE HB2 . 30767 1 192 . 1 . 1 23 23 PHE HB3 H 1 3.234 0.000 . 1 . . . . A 23 PHE HB3 . 30767 1 193 . 1 . 1 23 23 PHE HD1 H 1 7.326 0.003 . 3 . . . . A 23 PHE HD1 . 30767 1 194 . 1 . 1 23 23 PHE HD2 H 1 7.326 0.003 . 3 . . . . A 23 PHE HD2 . 30767 1 195 . 1 . 1 23 23 PHE HE1 H 1 7.397 0.000 . 3 . . . . A 23 PHE HE1 . 30767 1 196 . 1 . 1 23 23 PHE HE2 H 1 7.397 0.000 . 3 . . . . A 23 PHE HE2 . 30767 1 197 . 1 . 1 23 23 PHE CA C 13 57.978 0.000 . 1 . . . . A 23 PHE CA . 30767 1 198 . 1 . 1 23 23 PHE CB C 13 37.695 0.000 . 1 . . . . A 23 PHE CB . 30767 1 199 . 1 . 1 24 24 GLY H H 1 8.089 0.000 . 1 . . . . A 24 GLY H . 30767 1 200 . 1 . 1 24 24 GLY HA2 H 1 4.157 0.000 . 2 . . . . A 24 GLY HA2 . 30767 1 201 . 1 . 1 24 24 GLY HA3 H 1 4.023 0.000 . 2 . . . . A 24 GLY HA3 . 30767 1 202 . 1 . 1 24 24 GLY CA C 13 45.161 0.000 . 1 . . . . A 24 GLY CA . 30767 1 203 . 1 . 1 25 25 ARG HA H 1 3.693 0.000 . 1 . . . . A 25 ARG HA . 30767 1 204 . 1 . 1 25 25 ARG HB2 H 1 2.128 0.000 . 2 . . . . A 25 ARG HB2 . 30767 1 205 . 1 . 1 25 25 ARG HB3 H 1 2.075 0.000 . 2 . . . . A 25 ARG HB3 . 30767 1 206 . 1 . 1 25 25 ARG HG2 H 1 1.602 0.000 . 2 . . . . A 25 ARG HG2 . 30767 1 207 . 1 . 1 25 25 ARG HG3 H 1 1.602 0.000 . 2 . . . . A 25 ARG HG3 . 30767 1 208 . 1 . 1 25 25 ARG HD2 H 1 3.233 0.000 . 2 . . . . A 25 ARG HD2 . 30767 1 209 . 1 . 1 25 25 ARG HD3 H 1 3.233 0.000 . 2 . . . . A 25 ARG HD3 . 30767 1 210 . 1 . 1 25 25 ARG HE H 1 7.216 0.000 . 1 . . . . A 25 ARG HE . 30767 1 211 . 1 . 1 25 25 ARG CA C 13 62.043 0.000 . 1 . . . . A 25 ARG CA . 30767 1 212 . 1 . 1 25 25 ARG CB C 13 27.354 0.012 . 4 . . . . A 25 ARG CB . 30767 1 213 . 1 . 1 25 25 ARG CG C 13 27.348 0.000 . 4 . . . . A 25 ARG CG . 30767 1 214 . 1 . 1 26 26 GLY H H 1 8.258 0.003 . 1 . . . . A 26 GLY H . 30767 1 215 . 1 . 1 26 26 GLY HA2 H 1 4.030 0.000 . 2 . . . . A 26 GLY HA2 . 30767 1 216 . 1 . 1 26 26 GLY HA3 H 1 3.863 0.000 . 2 . . . . A 26 GLY HA3 . 30767 1 217 . 1 . 1 26 26 GLY CA C 13 45.948 0.000 . 1 . . . . A 26 GLY CA . 30767 1 218 . 1 . 1 27 27 SER H H 1 8.539 0.003 . 1 . . . . A 27 SER H . 30767 1 219 . 1 . 1 27 27 SER HA H 1 5.321 0.000 . 1 . . . . A 27 SER HA . 30767 1 220 . 1 . 1 27 27 SER HB2 H 1 3.868 0.000 . 2 . . . . A 27 SER HB2 . 30767 1 221 . 1 . 1 27 27 SER HB3 H 1 3.868 0.000 . 2 . . . . A 27 SER HB3 . 30767 1 222 . 1 . 1 27 27 SER HG H 1 4.944 0.000 . 1 . . . . A 27 SER HG . 30767 1 223 . 1 . 1 27 27 SER CA C 13 57.665 0.000 . 1 . . . . A 27 SER CA . 30767 1 224 . 1 . 1 27 27 SER CB C 13 66.508 0.000 . 1 . . . . A 27 SER CB . 30767 1 225 . 1 . 1 28 28 TYR H H 1 9.399 0.001 . 1 . . . . A 28 TYR H . 30767 1 226 . 1 . 1 28 28 TYR HA H 1 6.306 0.000 . 1 . . . . A 28 TYR HA . 30767 1 227 . 1 . 1 28 28 TYR HB2 H 1 3.481 0.000 . 1 . . . . A 28 TYR HB2 . 30767 1 228 . 1 . 1 28 28 TYR HB3 H 1 3.049 0.000 . 1 . . . . A 28 TYR HB3 . 30767 1 229 . 1 . 1 28 28 TYR HD1 H 1 6.647 0.004 . 3 . . . . A 28 TYR HD1 . 30767 1 230 . 1 . 1 28 28 TYR HD2 H 1 6.647 0.004 . 3 . . . . A 28 TYR HD2 . 30767 1 231 . 1 . 1 28 28 TYR HE1 H 1 6.598 0.004 . 3 . . . . A 28 TYR HE1 . 30767 1 232 . 1 . 1 28 28 TYR HE2 H 1 6.598 0.004 . 3 . . . . A 28 TYR HE2 . 30767 1 233 . 1 . 1 28 28 TYR CA C 13 56.491 0.000 . 1 . . . . A 28 TYR CA . 30767 1 234 . 1 . 1 28 28 TYR CB C 13 42.167 0.000 . 1 . . . . A 28 TYR CB . 30767 1 235 . 1 . 1 29 29 SER H H 1 9.524 0.000 . 1 . . . . A 29 SER H . 30767 1 236 . 1 . 1 29 29 SER HA H 1 4.875 0.000 . 1 . . . . A 29 SER HA . 30767 1 237 . 1 . 1 29 29 SER HB2 H 1 4.694 0.000 . 2 . . . . A 29 SER HB2 . 30767 1 238 . 1 . 1 29 29 SER HB3 H 1 4.373 0.000 . 2 . . . . A 29 SER HB3 . 30767 1 239 . 1 . 1 29 29 SER HG H 1 5.579 0.000 . 1 . . . . A 29 SER HG . 30767 1 240 . 1 . 1 29 29 SER CA C 13 57.517 0.000 . 1 . . . . A 29 SER CA . 30767 1 241 . 1 . 1 29 29 SER CB C 13 67.406 0.000 . 1 . . . . A 29 SER CB . 30767 1 242 . 1 . 1 30 30 PHE H H 1 10.256 0.000 . 1 . . . . A 30 PHE H . 30767 1 243 . 1 . 1 30 30 PHE HA H 1 5.360 0.000 . 1 . . . . A 30 PHE HA . 30767 1 244 . 1 . 1 30 30 PHE HB2 H 1 3.765 0.000 . 1 . . . . A 30 PHE HB2 . 30767 1 245 . 1 . 1 30 30 PHE HB3 H 1 3.034 0.000 . 1 . . . . A 30 PHE HB3 . 30767 1 246 . 1 . 1 30 30 PHE HD1 H 1 7.628 0.003 . 3 . . . . A 30 PHE HD1 . 30767 1 247 . 1 . 1 30 30 PHE HD2 H 1 7.628 0.003 . 3 . . . . A 30 PHE HD2 . 30767 1 248 . 1 . 1 30 30 PHE HE1 H 1 7.414 0.003 . 3 . . . . A 30 PHE HE1 . 30767 1 249 . 1 . 1 30 30 PHE HE2 H 1 7.414 0.003 . 3 . . . . A 30 PHE HE2 . 30767 1 250 . 1 . 1 30 30 PHE CA C 13 58.193 0.000 . 1 . . . . A 30 PHE CA . 30767 1 251 . 1 . 1 30 30 PHE CB C 13 39.503 0.000 . 1 . . . . A 30 PHE CB . 30767 1 252 . 1 . 1 31 31 GLU H H 1 7.809 0.003 . 1 . . . . A 31 GLU H . 30767 1 253 . 1 . 1 31 31 GLU HA H 1 4.697 0.000 . 1 . . . . A 31 GLU HA . 30767 1 254 . 1 . 1 31 31 GLU HB2 H 1 2.114 0.000 . 2 . . . . A 31 GLU HB2 . 30767 1 255 . 1 . 1 31 31 GLU HB3 H 1 1.964 0.000 . 2 . . . . A 31 GLU HB3 . 30767 1 256 . 1 . 1 31 31 GLU HG2 H 1 2.333 0.000 . 2 . . . . A 31 GLU HG2 . 30767 1 257 . 1 . 1 31 31 GLU HG3 H 1 2.333 0.000 . 2 . . . . A 31 GLU HG3 . 30767 1 258 . 1 . 1 31 31 GLU CA C 13 54.434 0.000 . 1 . . . . A 31 GLU CA . 30767 1 259 . 1 . 1 31 31 GLU CB C 13 33.490 0.000 . 1 . . . . A 31 GLU CB . 30767 1 260 . 1 . 1 31 31 GLU CG C 13 35.291 0.000 . 1 . . . . A 31 GLU CG . 30767 1 261 . 1 . 1 32 32 LEU H H 1 8.403 0.000 . 1 . . . . A 32 LEU H . 30767 1 262 . 1 . 1 32 32 LEU HA H 1 3.586 0.000 . 1 . . . . A 32 LEU HA . 30767 1 263 . 1 . 1 32 32 LEU HB2 H 1 1.196 0.000 . 2 . . . . A 32 LEU HB2 . 30767 1 264 . 1 . 1 32 32 LEU HB3 H 1 1.148 0.000 . 2 . . . . A 32 LEU HB3 . 30767 1 265 . 1 . 1 32 32 LEU HG H 1 0.693 0.000 . 1 . . . . A 32 LEU HG . 30767 1 266 . 1 . 1 32 32 LEU HD11 H 1 0.423 0.000 . 2 . . . . A 32 LEU HD11 . 30767 1 267 . 1 . 1 32 32 LEU HD12 H 1 0.423 0.000 . 2 . . . . A 32 LEU HD12 . 30767 1 268 . 1 . 1 32 32 LEU HD13 H 1 0.423 0.000 . 2 . . . . A 32 LEU HD13 . 30767 1 269 . 1 . 1 32 32 LEU HD21 H 1 0.146 0.000 . 2 . . . . A 32 LEU HD21 . 30767 1 270 . 1 . 1 32 32 LEU HD22 H 1 0.146 0.000 . 2 . . . . A 32 LEU HD22 . 30767 1 271 . 1 . 1 32 32 LEU HD23 H 1 0.146 0.000 . 2 . . . . A 32 LEU HD23 . 30767 1 272 . 1 . 1 32 32 LEU CA C 13 55.200 0.000 . 1 . . . . A 32 LEU CA . 30767 1 273 . 1 . 1 32 32 LEU CB C 13 42.013 0.000 . 1 . . . . A 32 LEU CB . 30767 1 274 . 1 . 1 32 32 LEU CG C 13 26.496 0.000 . 1 . . . . A 32 LEU CG . 30767 1 275 . 1 . 1 32 32 LEU CD1 C 13 23.980 0.000 . 2 . . . . A 32 LEU CD1 . 30767 1 276 . 1 . 1 32 32 LEU CD2 C 13 23.083 0.000 . 2 . . . . A 32 LEU CD2 . 30767 1 277 . 1 . 1 33 33 GLN H H 1 8.600 0.000 . 1 . . . . A 33 GLN H . 30767 1 278 . 1 . 1 33 33 GLN HA H 1 4.005 0.000 . 1 . . . . A 33 GLN HA . 30767 1 279 . 1 . 1 33 33 GLN HB2 H 1 2.225 0.004 . 2 . . . . A 33 GLN HB2 . 30767 1 280 . 1 . 1 33 33 GLN HB3 H 1 1.994 0.004 . 2 . . . . A 33 GLN HB3 . 30767 1 281 . 1 . 1 33 33 GLN HG2 H 1 2.281 0.000 . 2 . . . . A 33 GLN HG2 . 30767 1 282 . 1 . 1 33 33 GLN HG3 H 1 2.211 0.000 . 2 . . . . A 33 GLN HG3 . 30767 1 283 . 1 . 1 33 33 GLN HE21 H 1 7.500 0.000 . 2 . . . . A 33 GLN HE21 . 30767 1 284 . 1 . 1 33 33 GLN HE22 H 1 6.804 0.000 . 2 . . . . A 33 GLN HE22 . 30767 1 285 . 1 . 1 33 33 GLN CA C 13 55.853 0.000 . 1 . . . . A 33 GLN CA . 30767 1 286 . 1 . 1 33 33 GLN CB C 13 27.478 0.000 . 1 . . . . A 33 GLN CB . 30767 1 287 . 1 . 1 33 33 GLN CG C 13 34.181 0.007 . 1 . . . . A 33 GLN CG . 30767 1 288 . 1 . 1 34 34 PRO HA H 1 4.439 0.000 . 1 . . . . A 34 PRO HA . 30767 1 289 . 1 . 1 34 34 PRO HB2 H 1 1.993 0.000 . 2 . . . . A 34 PRO HB2 . 30767 1 290 . 1 . 1 34 34 PRO HB3 H 1 1.816 0.000 . 2 . . . . A 34 PRO HB3 . 30767 1 291 . 1 . 1 34 34 PRO HG2 H 1 1.845 0.003 . 2 . . . . A 34 PRO HG2 . 30767 1 292 . 1 . 1 34 34 PRO HG3 H 1 1.806 0.000 . 2 . . . . A 34 PRO HG3 . 30767 1 293 . 1 . 1 34 34 PRO HD2 H 1 3.742 0.000 . 2 . . . . A 34 PRO HD2 . 30767 1 294 . 1 . 1 34 34 PRO HD3 H 1 3.503 0.000 . 2 . . . . A 34 PRO HD3 . 30767 1 295 . 1 . 1 34 34 PRO CA C 13 61.434 0.000 . 1 . . . . A 34 PRO CA . 30767 1 296 . 1 . 1 34 34 PRO CB C 13 31.069 0.000 . 1 . . . . A 34 PRO CB . 30767 1 297 . 1 . 1 35 35 PRO HA H 1 4.361 0.000 . 1 . . . . A 35 PRO HA . 30767 1 298 . 1 . 1 35 35 PRO HB2 H 1 1.434 0.000 . 2 . . . . A 35 PRO HB2 . 30767 1 299 . 1 . 1 35 35 PRO HB3 H 1 -0.334 0.000 . 2 . . . . A 35 PRO HB3 . 30767 1 300 . 1 . 1 35 35 PRO HG2 H 1 1.683 0.000 . 2 . . . . A 35 PRO HG2 . 30767 1 301 . 1 . 1 35 35 PRO HG3 H 1 0.870 0.000 . 2 . . . . A 35 PRO HG3 . 30767 1 302 . 1 . 1 35 35 PRO HD2 H 1 3.533 0.000 . 2 . . . . A 35 PRO HD2 . 30767 1 303 . 1 . 1 35 35 PRO HD3 H 1 3.351 0.000 . 2 . . . . A 35 PRO HD3 . 30767 1 304 . 1 . 1 35 35 PRO CA C 13 61.028 0.000 . 1 . . . . A 35 PRO CA . 30767 1 305 . 1 . 1 35 35 PRO CB C 13 29.437 0.023 . 1 . . . . A 35 PRO CB . 30767 1 306 . 1 . 1 35 35 PRO CG C 13 26.861 0.000 . 1 . . . . A 35 PRO CG . 30767 1 307 . 1 . 1 36 36 PRO HA H 1 3.978 0.000 . 1 . . . . A 36 PRO HA . 30767 1 308 . 1 . 1 36 36 PRO HB2 H 1 2.388 0.000 . 2 . . . . A 36 PRO HB2 . 30767 1 309 . 1 . 1 36 36 PRO HB3 H 1 2.081 0.000 . 2 . . . . A 36 PRO HB3 . 30767 1 310 . 1 . 1 36 36 PRO HG2 H 1 2.224 0.000 . 2 . . . . A 36 PRO HG2 . 30767 1 311 . 1 . 1 36 36 PRO HG3 H 1 2.037 0.000 . 2 . . . . A 36 PRO HG3 . 30767 1 312 . 1 . 1 36 36 PRO HD2 H 1 3.537 0.000 . 2 . . . . A 36 PRO HD2 . 30767 1 313 . 1 . 1 36 36 PRO HD3 H 1 3.137 0.000 . 2 . . . . A 36 PRO HD3 . 30767 1 314 . 1 . 1 36 36 PRO CA C 13 65.676 0.000 . 1 . . . . A 36 PRO CA . 30767 1 315 . 1 . 1 36 36 PRO CB C 13 31.737 0.000 . 1 . . . . A 36 PRO CB . 30767 1 316 . 1 . 1 36 36 PRO CG C 13 27.794 0.013 . 1 . . . . A 36 PRO CG . 30767 1 317 . 1 . 1 37 37 TRP H H 1 6.527 0.002 . 1 . . . . A 37 TRP H . 30767 1 318 . 1 . 1 37 37 TRP HA H 1 4.761 0.000 . 1 . . . . A 37 TRP HA . 30767 1 319 . 1 . 1 37 37 TRP HB2 H 1 3.565 0.000 . 2 . . . . A 37 TRP HB2 . 30767 1 320 . 1 . 1 37 37 TRP HB3 H 1 3.415 0.000 . 2 . . . . A 37 TRP HB3 . 30767 1 321 . 1 . 1 37 37 TRP HD1 H 1 7.349 0.004 . 1 . . . . A 37 TRP HD1 . 30767 1 322 . 1 . 1 37 37 TRP HE1 H 1 10.619 0.000 . 1 . . . . A 37 TRP HE1 . 30767 1 323 . 1 . 1 37 37 TRP HE3 H 1 7.825 0.000 . 1 . . . . A 37 TRP HE3 . 30767 1 324 . 1 . 1 37 37 TRP HZ2 H 1 7.663 0.004 . 1 . . . . A 37 TRP HZ2 . 30767 1 325 . 1 . 1 37 37 TRP HZ3 H 1 7.368 0.000 . 4 . . . . A 37 TRP HZ3 . 30767 1 326 . 1 . 1 37 37 TRP HH2 H 1 7.368 0.000 . 4 . . . . A 37 TRP HH2 . 30767 1 327 . 1 . 1 37 37 TRP CA C 13 58.593 0.000 . 1 . . . . A 37 TRP CA . 30767 1 328 . 1 . 1 37 37 TRP CB C 13 26.666 0.002 . 1 . . . . A 37 TRP CB . 30767 1 329 . 1 . 1 38 38 GLU H H 1 7.481 0.001 . 1 . . . . A 38 GLU H . 30767 1 330 . 1 . 1 38 38 GLU HA H 1 4.373 0.000 . 1 . . . . A 38 GLU HA . 30767 1 331 . 1 . 1 38 38 GLU HB2 H 1 2.479 0.000 . 2 . . . . A 38 GLU HB2 . 30767 1 332 . 1 . 1 38 38 GLU HB3 H 1 1.280 0.000 . 2 . . . . A 38 GLU HB3 . 30767 1 333 . 1 . 1 38 38 GLU HG2 H 1 2.237 0.000 . 2 . . . . A 38 GLU HG2 . 30767 1 334 . 1 . 1 38 38 GLU HG3 H 1 2.145 0.000 . 2 . . . . A 38 GLU HG3 . 30767 1 335 . 1 . 1 38 38 GLU CA C 13 54.684 0.000 . 1 . . . . A 38 GLU CA . 30767 1 336 . 1 . 1 38 38 GLU CB C 13 29.487 0.000 . 1 . . . . A 38 GLU CB . 30767 1 337 . 1 . 1 38 38 GLU CG C 13 36.004 0.000 . 1 . . . . A 38 GLU CG . 30767 1 338 . 1 . 1 39 39 CYS H H 1 6.706 0.003 . 1 . . . . A 39 CYS H . 30767 1 339 . 1 . 1 39 39 CYS HA H 1 4.475 0.000 . 1 . . . . A 39 CYS HA . 30767 1 340 . 1 . 1 39 39 CYS HB2 H 1 2.849 0.000 . 1 . . . . A 39 CYS HB2 . 30767 1 341 . 1 . 1 39 39 CYS HB3 H 1 2.248 0.000 . 1 . . . . A 39 CYS HB3 . 30767 1 342 . 1 . 1 39 39 CYS CA C 13 54.230 0.000 . 1 . . . . A 39 CYS CA . 30767 1 343 . 1 . 1 39 39 CYS CB C 13 40.669 0.013 . 1 . . . . A 39 CYS CB . 30767 1 344 . 1 . 1 40 40 TYR H H 1 8.636 0.000 . 1 . . . . A 40 TYR H . 30767 1 345 . 1 . 1 40 40 TYR HA H 1 4.413 0.000 . 1 . . . . A 40 TYR HA . 30767 1 346 . 1 . 1 40 40 TYR HB2 H 1 2.397 0.000 . 1 . . . . A 40 TYR HB2 . 30767 1 347 . 1 . 1 40 40 TYR HB3 H 1 1.153 0.000 . 1 . . . . A 40 TYR HB3 . 30767 1 348 . 1 . 1 40 40 TYR HD1 H 1 6.916 0.004 . 3 . . . . A 40 TYR HD1 . 30767 1 349 . 1 . 1 40 40 TYR HD2 H 1 6.916 0.004 . 3 . . . . A 40 TYR HD2 . 30767 1 350 . 1 . 1 40 40 TYR HE1 H 1 6.986 0.000 . 3 . . . . A 40 TYR HE1 . 30767 1 351 . 1 . 1 40 40 TYR HE2 H 1 6.986 0.000 . 3 . . . . A 40 TYR HE2 . 30767 1 352 . 1 . 1 40 40 TYR CA C 13 56.641 0.000 . 1 . . . . A 40 TYR CA . 30767 1 353 . 1 . 1 40 40 TYR CB C 13 37.673 0.000 . 1 . . . . A 40 TYR CB . 30767 1 354 . 1 . 1 41 41 GLN H H 1 8.396 0.003 . 1 . . . . A 41 GLN H . 30767 1 355 . 1 . 1 41 41 GLN HA H 1 4.182 0.000 . 1 . . . . A 41 GLN HA . 30767 1 356 . 1 . 1 41 41 GLN HB2 H 1 2.098 0.000 . 2 . . . . A 41 GLN HB2 . 30767 1 357 . 1 . 1 41 41 GLN HB3 H 1 2.029 0.000 . 2 . . . . A 41 GLN HB3 . 30767 1 358 . 1 . 1 41 41 GLN HG2 H 1 2.544 0.000 . 2 . . . . A 41 GLN HG2 . 30767 1 359 . 1 . 1 41 41 GLN HG3 H 1 2.420 0.000 . 2 . . . . A 41 GLN HG3 . 30767 1 360 . 1 . 1 41 41 GLN HE21 H 1 7.156 0.000 . 2 . . . . A 41 GLN HE21 . 30767 1 361 . 1 . 1 41 41 GLN HE22 H 1 6.749 0.004 . 2 . . . . A 41 GLN HE22 . 30767 1 362 . 1 . 1 41 41 GLN CA C 13 56.929 0.000 . 1 . . . . A 41 GLN CA . 30767 1 363 . 1 . 1 41 41 GLN CB C 13 29.071 0.000 . 1 . . . . A 41 GLN CB . 30767 1 364 . 1 . 1 41 41 GLN CG C 13 35.124 0.000 . 1 . . . . A 41 GLN CG . 30767 1 365 . 1 . 1 42 42 CYS H H 1 8.375 0.000 . 1 . . . . A 42 CYS H . 30767 1 366 . 1 . 1 42 42 CYS HA H 1 4.546 0.000 . 1 . . . . A 42 CYS HA . 30767 1 367 . 1 . 1 42 42 CYS HB2 H 1 3.079 0.000 . 1 . . . . A 42 CYS HB2 . 30767 1 368 . 1 . 1 42 42 CYS HB3 H 1 2.390 0.000 . 1 . . . . A 42 CYS HB3 . 30767 1 369 . 1 . 1 42 42 CYS CA C 13 57.500 0.000 . 1 . . . . A 42 CYS CA . 30767 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 212 30767 1 1 213 30767 1 2 325 30767 1 2 326 30767 1 stop_ save_