data_30896 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30896 _Entry.Title ; Structure of Hact-4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-04-19 _Entry.Accession_date 2021-04-19 _Entry.Last_release_date 2021-05-17 _Entry.Original_release_date 2021-05-17 _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. Schmidt C. A. . . 30896 2 N. Daly N. L. . . 30896 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'UNKNOWN FUNCTION' . 30896 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30896 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 52 30896 '15N chemical shifts' 7 30896 '1H chemical shifts' 257 30896 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 . . 2023-03-17 2021-04-19 update BMRB 'update entry citation' 30896 1 . . 2022-07-28 2021-04-19 original author 'original release' 30896 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7MJ3 'BMRB Entry Tracking System' 30896 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30896 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35829679 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Newly Discovered Peptides from the Coral Heliofungia actiniformis Show Structural and Functional Diversity ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Nat. Prod.' _Citation.Journal_name_full 'Journal of natural products' _Citation.Journal_volume 85 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-6025 _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 1789 _Citation.Page_last 1798 _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 Casey Schmidt C. A. . . 30896 1 2 Ira Cooke I. . . . 30896 1 3 David Wilson D. T. . . 30896 1 4 David Miller D. J. . . 30896 1 5 Steve Peigneur S. . . . 30896 1 6 Jan Tytgat J. . . . 30896 1 7 Matthew Field M. . . . 30896 1 8 Rozita Takjoo R. . . . 30896 1 9 Michael Smout M. J. . . 30896 1 10 Alex Loukas A. . . . 30896 1 11 Norelle Daly N. L. . . 30896 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30896 _Assembly.ID 1 _Assembly.Name Hact-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 . . . . . . 30896 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 8 8 SG . 1 . 1 CYS 42 42 SG . . . . . . . . . . . . 30896 1 2 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 34 34 SG . . . . . . . . . . . . 30896 1 3 disulfide single . 1 . 1 CYS 20 20 SG . 1 . 1 CYS 43 43 SG . . . . . . . . . . . . 30896 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30896 _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 ; XPRSHVDCPALHGQCQSLPC TYPLVFVGPDPFHCGPYPQF GCCA ; _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 44 _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 . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4761.441 _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 . 30896 1 2 . PRO . 30896 1 3 . ARG . 30896 1 4 . SER . 30896 1 5 . HIS . 30896 1 6 . VAL . 30896 1 7 . ASP . 30896 1 8 . CYS . 30896 1 9 . PRO . 30896 1 10 . ALA . 30896 1 11 . LEU . 30896 1 12 . HIS . 30896 1 13 . GLY . 30896 1 14 . GLN . 30896 1 15 . CYS . 30896 1 16 . GLN . 30896 1 17 . SER . 30896 1 18 . LEU . 30896 1 19 . PRO . 30896 1 20 . CYS . 30896 1 21 . THR . 30896 1 22 . TYR . 30896 1 23 . PRO . 30896 1 24 . LEU . 30896 1 25 . VAL . 30896 1 26 . PHE . 30896 1 27 . VAL . 30896 1 28 . GLY . 30896 1 29 . PRO . 30896 1 30 . ASP . 30896 1 31 . PRO . 30896 1 32 . PHE . 30896 1 33 . HIS . 30896 1 34 . CYS . 30896 1 35 . GLY . 30896 1 36 . PRO . 30896 1 37 . TYR . 30896 1 38 . PRO . 30896 1 39 . GLN . 30896 1 40 . PHE . 30896 1 41 . GLY . 30896 1 42 . CYS . 30896 1 43 . CYS . 30896 1 44 . ALA . 30896 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 30896 1 . PRO 2 2 30896 1 . ARG 3 3 30896 1 . SER 4 4 30896 1 . HIS 5 5 30896 1 . VAL 6 6 30896 1 . ASP 7 7 30896 1 . CYS 8 8 30896 1 . PRO 9 9 30896 1 . ALA 10 10 30896 1 . LEU 11 11 30896 1 . HIS 12 12 30896 1 . GLY 13 13 30896 1 . GLN 14 14 30896 1 . CYS 15 15 30896 1 . GLN 16 16 30896 1 . SER 17 17 30896 1 . LEU 18 18 30896 1 . PRO 19 19 30896 1 . CYS 20 20 30896 1 . THR 21 21 30896 1 . TYR 22 22 30896 1 . PRO 23 23 30896 1 . LEU 24 24 30896 1 . VAL 25 25 30896 1 . PHE 26 26 30896 1 . VAL 27 27 30896 1 . GLY 28 28 30896 1 . PRO 29 29 30896 1 . ASP 30 30 30896 1 . PRO 31 31 30896 1 . PHE 32 32 30896 1 . HIS 33 33 30896 1 . CYS 34 34 30896 1 . GLY 35 35 30896 1 . PRO 36 36 30896 1 . TYR 37 37 30896 1 . PRO 38 38 30896 1 . GLN 39 39 30896 1 . PHE 40 40 30896 1 . GLY 41 41 30896 1 . CYS 42 42 30896 1 . CYS 43 43 30896 1 . ALA 44 44 30896 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 30896 _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 . 75303 organism . 'Heliofungia actiniformis' 'stony corals' . . Eukaryota Metazoa Heliofungia actiniformis . . . . . . . . . . . . . 30896 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 30896 _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' . . . . . . . . . . . . . . . . 30896 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 30896 _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 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _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 no _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 30896 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30896 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 30896 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 30896 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 30896 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 30896 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 30896 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 30896 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 30896 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 N N . . . . 38.821 . 57.719 . 67.990 . 0.713 0.531 -0.633 1 . 30896 PCA CA CA CA CA . C . . S 0 . . . 1 N N . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 30896 PCA CB CB CB CB . C . . N 0 . . . 1 N N . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 30896 PCA CG CG CG CG . C . . N 0 . . . 1 N N . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 30896 PCA CD CD CD CD . C . . N 0 . . . 1 N N . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 30896 PCA OE OE OE OE . O . . N 0 . . . 1 N N . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 30896 PCA C C C C . C . . N 0 . . . 1 N N . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 30896 PCA O O O O . O . . N 0 . . . 1 N N . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 30896 PCA OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 30896 PCA H H H HN . H . . N 0 . . . 1 N N . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 30896 PCA HA HA HA HA . H . . N 0 . . . 1 N N . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 30896 PCA HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 30896 PCA HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 30896 PCA HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 30896 PCA HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 30896 PCA HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 30896 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 N N 1 . 30896 PCA 2 . SING N CD N N 2 . 30896 PCA 3 . SING N H N N 3 . 30896 PCA 4 . SING CA CB N N 4 . 30896 PCA 5 . SING CA C N N 5 . 30896 PCA 6 . SING CA HA N N 6 . 30896 PCA 7 . SING CB CG N N 7 . 30896 PCA 8 . SING CB HB2 N N 8 . 30896 PCA 9 . SING CB HB3 N N 9 . 30896 PCA 10 . SING CG CD N N 10 . 30896 PCA 11 . SING CG HG2 N N 11 . 30896 PCA 12 . SING CG HG3 N N 12 . 30896 PCA 13 . DOUB CD OE N N 13 . 30896 PCA 14 . DOUB C O N N 14 . 30896 PCA 15 . SING C OXT N N 15 . 30896 PCA 16 . SING OXT HXT N N 16 . 30896 PCA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30896 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM Hact-4, 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 Hact-4 'natural abundance' 1 $assembly 1 $entity_1 . . 0.5 . . mM . . . . 30896 1 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 30896 _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' 1 . 'Not defined' 30896 1 pH 3.5 . pH 30896 1 pressure 1 . atm 30896 1 temperature 290 . K 30896 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30896 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 3.98.13 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30896 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 30896 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30896 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 3.98.13 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30896 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30896 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30896 _Software.ID 3 _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' . . 30896 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30896 3 'structure calculation' . 30896 3 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 30896 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30896 _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 . 600 . . . 30896 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 30896 _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 TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30896 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30896 1 3 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30896 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30896 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30896 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 30896 _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 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 30896 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30896 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 30896 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 30896 _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 TOCSY' . . . 30896 1 2 '2D 1H-1H NOESY' . . . 30896 1 3 '2D 1H-1H COSY' . . . 30896 1 4 '2D 1H-13C HSQC' . . . 30896 1 5 '2D 1H-15N HSQC' . . . 30896 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 HA H 1 4.742 0.020 . 1 . . . . A 1 PCA HA . 30896 1 2 . 1 . 1 1 1 PCA HB2 H 1 2.633 0.020 . 2 . . . . A 1 PCA HB2 . 30896 1 3 . 1 . 1 1 1 PCA HB3 H 1 2.439 0.020 . 2 . . . . A 1 PCA HB3 . 30896 1 4 . 1 . 1 1 1 PCA HG2 H 1 2.067 0.020 . 2 . . . . A 1 PCA HG2 . 30896 1 5 . 1 . 1 1 1 PCA HG3 H 1 2.067 0.020 . 2 . . . . A 1 PCA HG3 . 30896 1 6 . 1 . 1 2 2 PRO HA H 1 4.452 0.020 . 1 . . . . A 2 PRO HA . 30896 1 7 . 1 . 1 2 2 PRO HB2 H 1 2.252 0.020 . 2 . . . . A 2 PRO HB2 . 30896 1 8 . 1 . 1 2 2 PRO HB3 H 1 2.252 0.020 . 2 . . . . A 2 PRO HB3 . 30896 1 9 . 1 . 1 2 2 PRO HG2 H 1 2.021 0.020 . 2 . . . . A 2 PRO HG2 . 30896 1 10 . 1 . 1 2 2 PRO HG3 H 1 1.882 0.020 . 2 . . . . A 2 PRO HG3 . 30896 1 11 . 1 . 1 2 2 PRO HD2 H 1 3.608 0.020 . 2 . . . . A 2 PRO HD2 . 30896 1 12 . 1 . 1 2 2 PRO HD3 H 1 3.773 0.020 . 2 . . . . A 2 PRO HD3 . 30896 1 13 . 1 . 1 2 2 PRO CA C 13 65.857 0.400 . 1 . . . . A 2 PRO CA . 30896 1 14 . 1 . 1 2 2 PRO CB C 13 34.645 0.400 . 1 . . . . A 2 PRO CB . 30896 1 15 . 1 . 1 3 3 ARG H H 1 8.497 0.020 . 1 . . . . A 3 ARG H . 30896 1 16 . 1 . 1 3 3 ARG HA H 1 4.391 0.020 . 1 . . . . A 3 ARG HA . 30896 1 17 . 1 . 1 3 3 ARG HB2 H 1 1.883 0.020 . 2 . . . . A 3 ARG HB2 . 30896 1 18 . 1 . 1 3 3 ARG HB3 H 1 1.883 0.020 . 2 . . . . A 3 ARG HB3 . 30896 1 19 . 1 . 1 3 3 ARG HG2 H 1 1.701 0.020 . 2 . . . . A 3 ARG HG2 . 30896 1 20 . 1 . 1 3 3 ARG HG3 H 1 1.701 0.020 . 2 . . . . A 3 ARG HG3 . 30896 1 21 . 1 . 1 3 3 ARG HD2 H 1 3.177 0.020 . 2 . . . . A 3 ARG HD2 . 30896 1 22 . 1 . 1 3 3 ARG HD3 H 1 3.177 0.020 . 2 . . . . A 3 ARG HD3 . 30896 1 23 . 1 . 1 3 3 ARG HE H 1 7.261 0.020 . 1 . . . . A 3 ARG HE . 30896 1 24 . 1 . 1 3 3 ARG CB C 13 27.530 0.400 . 1 . . . . A 3 ARG CB . 30896 1 25 . 1 . 1 3 3 ARG CG C 13 29.973 0.400 . 1 . . . . A 3 ARG CG . 30896 1 26 . 1 . 1 4 4 SER H H 1 8.404 0.020 . 1 . . . . A 4 SER H . 30896 1 27 . 1 . 1 4 4 SER HA H 1 4.357 0.020 . 1 . . . . A 4 SER HA . 30896 1 28 . 1 . 1 4 4 SER HB2 H 1 3.853 0.020 . 2 . . . . A 4 SER HB2 . 30896 1 29 . 1 . 1 4 4 SER HB3 H 1 3.853 0.020 . 2 . . . . A 4 SER HB3 . 30896 1 30 . 1 . 1 4 4 SER CA C 13 61.839 0.400 . 1 . . . . A 4 SER CA . 30896 1 31 . 1 . 1 4 4 SER CB C 13 66.619 0.400 . 1 . . . . A 4 SER CB . 30896 1 32 . 1 . 1 4 4 SER N N 15 117.114 0.400 . 1 . . . . A 4 SER N . 30896 1 33 . 1 . 1 5 5 HIS H H 1 8.262 0.020 . 1 . . . . A 5 HIS H . 30896 1 34 . 1 . 1 5 5 HIS HA H 1 4.914 0.020 . 1 . . . . A 5 HIS HA . 30896 1 35 . 1 . 1 5 5 HIS HB2 H 1 3.387 0.020 . 2 . . . . A 5 HIS HB2 . 30896 1 36 . 1 . 1 5 5 HIS HB3 H 1 3.387 0.020 . 2 . . . . A 5 HIS HB3 . 30896 1 37 . 1 . 1 5 5 HIS HD2 H 1 7.306 0.020 . 1 . . . . A 5 HIS HD2 . 30896 1 38 . 1 . 1 5 5 HIS HE1 H 1 8.689 0.020 . 1 . . . . A 5 HIS HE1 . 30896 1 39 . 1 . 1 5 5 HIS CD2 C 13 122.736 0.400 . 1 . . . . A 5 HIS CD2 . 30896 1 40 . 1 . 1 5 5 HIS CE1 C 13 139.890 0.400 . 1 . . . . A 5 HIS CE1 . 30896 1 41 . 1 . 1 5 5 HIS N N 15 117.098 0.400 . 1 . . . . A 5 HIS N . 30896 1 42 . 1 . 1 6 6 VAL H H 1 8.626 0.020 . 1 . . . . A 6 VAL H . 30896 1 43 . 1 . 1 6 6 VAL HA H 1 4.501 0.020 . 1 . . . . A 6 VAL HA . 30896 1 44 . 1 . 1 6 6 VAL HB H 1 2.048 0.020 . 1 . . . . A 6 VAL HB . 30896 1 45 . 1 . 1 6 6 VAL HG11 H 1 0.732 0.020 . 2 . . . . A 6 VAL HG11 . 30896 1 46 . 1 . 1 6 6 VAL HG12 H 1 0.732 0.020 . 2 . . . . A 6 VAL HG12 . 30896 1 47 . 1 . 1 6 6 VAL HG13 H 1 0.732 0.020 . 2 . . . . A 6 VAL HG13 . 30896 1 48 . 1 . 1 6 6 VAL HG21 H 1 0.396 0.020 . 2 . . . . A 6 VAL HG21 . 30896 1 49 . 1 . 1 6 6 VAL HG22 H 1 0.396 0.020 . 2 . . . . A 6 VAL HG22 . 30896 1 50 . 1 . 1 6 6 VAL HG23 H 1 0.396 0.020 . 2 . . . . A 6 VAL HG23 . 30896 1 51 . 1 . 1 6 6 VAL CG1 C 13 24.492 0.400 . 2 . . . . A 6 VAL CG1 . 30896 1 52 . 1 . 1 6 6 VAL CG2 C 13 20.661 0.400 . 2 . . . . A 6 VAL CG2 . 30896 1 53 . 1 . 1 7 7 ASP H H 1 8.229 0.020 . 1 . . . . A 7 ASP H . 30896 1 54 . 1 . 1 7 7 ASP HA H 1 5.107 0.020 . 1 . . . . A 7 ASP HA . 30896 1 55 . 1 . 1 7 7 ASP HB2 H 1 3.016 0.020 . 2 . . . . A 7 ASP HB2 . 30896 1 56 . 1 . 1 7 7 ASP HB3 H 1 2.552 0.020 . 2 . . . . A 7 ASP HB3 . 30896 1 57 . 1 . 1 7 7 ASP CA C 13 54.443 0.400 . 1 . . . . A 7 ASP CA . 30896 1 58 . 1 . 1 8 8 CYS H H 1 9.870 0.020 . 1 . . . . A 8 CYS H . 30896 1 59 . 1 . 1 8 8 CYS HA H 1 4.389 0.020 . 1 . . . . A 8 CYS HA . 30896 1 60 . 1 . 1 8 8 CYS HB2 H 1 3.002 0.020 . 2 . . . . A 8 CYS HB2 . 30896 1 61 . 1 . 1 8 8 CYS HB3 H 1 3.002 0.020 . 2 . . . . A 8 CYS HB3 . 30896 1 62 . 1 . 1 9 9 PRO HA H 1 4.266 0.020 . 1 . . . . A 9 PRO HA . 30896 1 63 . 1 . 1 9 9 PRO HD2 H 1 3.697 0.020 . 2 . . . . A 9 PRO HD2 . 30896 1 64 . 1 . 1 9 9 PRO HD3 H 1 2.998 0.020 . 2 . . . . A 9 PRO HD3 . 30896 1 65 . 1 . 1 10 10 ALA H H 1 7.153 0.020 . 1 . . . . A 10 ALA H . 30896 1 66 . 1 . 1 10 10 ALA HA H 1 3.996 0.020 . 1 . . . . A 10 ALA HA . 30896 1 67 . 1 . 1 10 10 ALA HB1 H 1 1.380 0.020 . 1 . . . . A 10 ALA HB1 . 30896 1 68 . 1 . 1 10 10 ALA HB2 H 1 1.380 0.020 . 1 . . . . A 10 ALA HB2 . 30896 1 69 . 1 . 1 10 10 ALA HB3 H 1 1.380 0.020 . 1 . . . . A 10 ALA HB3 . 30896 1 70 . 1 . 1 10 10 ALA CA C 13 57.244 0.400 . 1 . . . . A 10 ALA CA . 30896 1 71 . 1 . 1 10 10 ALA CB C 13 20.595 0.400 . 1 . . . . A 10 ALA CB . 30896 1 72 . 1 . 1 11 11 LEU H H 1 7.469 0.020 . 1 . . . . A 11 LEU H . 30896 1 73 . 1 . 1 11 11 LEU HA H 1 4.220 0.020 . 1 . . . . A 11 LEU HA . 30896 1 74 . 1 . 1 11 11 LEU HB2 H 1 1.776 0.020 . 2 . . . . A 11 LEU HB2 . 30896 1 75 . 1 . 1 11 11 LEU HB3 H 1 1.680 0.020 . 2 . . . . A 11 LEU HB3 . 30896 1 76 . 1 . 1 11 11 LEU HG H 1 1.522 0.020 . 1 . . . . A 11 LEU HG . 30896 1 77 . 1 . 1 11 11 LEU HD11 H 1 0.763 0.020 . 2 . . . . A 11 LEU HD11 . 30896 1 78 . 1 . 1 11 11 LEU HD12 H 1 0.763 0.020 . 2 . . . . A 11 LEU HD12 . 30896 1 79 . 1 . 1 11 11 LEU HD13 H 1 0.763 0.020 . 2 . . . . A 11 LEU HD13 . 30896 1 80 . 1 . 1 11 11 LEU HD21 H 1 0.763 0.020 . 2 . . . . A 11 LEU HD21 . 30896 1 81 . 1 . 1 11 11 LEU HD22 H 1 0.763 0.020 . 2 . . . . A 11 LEU HD22 . 30896 1 82 . 1 . 1 11 11 LEU HD23 H 1 0.763 0.020 . 2 . . . . A 11 LEU HD23 . 30896 1 83 . 1 . 1 11 11 LEU CD1 C 13 26.069 0.400 . 2 . . . . A 11 LEU CD1 . 30896 1 84 . 1 . 1 11 11 LEU CD2 C 13 26.069 0.400 . 2 . . . . A 11 LEU CD2 . 30896 1 85 . 1 . 1 12 12 HIS H H 1 7.828 0.020 . 1 . . . . A 12 HIS H . 30896 1 86 . 1 . 1 12 12 HIS HA H 1 4.250 0.020 . 1 . . . . A 12 HIS HA . 30896 1 87 . 1 . 1 12 12 HIS HB2 H 1 3.555 0.020 . 2 . . . . A 12 HIS HB2 . 30896 1 88 . 1 . 1 12 12 HIS HB3 H 1 3.440 0.020 . 2 . . . . A 12 HIS HB3 . 30896 1 89 . 1 . 1 12 12 HIS HD2 H 1 7.255 0.020 . 1 . . . . A 12 HIS HD2 . 30896 1 90 . 1 . 1 12 12 HIS HE1 H 1 8.569 0.020 . 1 . . . . A 12 HIS HE1 . 30896 1 91 . 1 . 1 12 12 HIS CB C 13 28.406 0.400 . 1 . . . . A 12 HIS CB . 30896 1 92 . 1 . 1 12 12 HIS CD2 C 13 122.656 0.400 . 1 . . . . A 12 HIS CD2 . 30896 1 93 . 1 . 1 12 12 HIS CE1 C 13 138.419 0.400 . 1 . . . . A 12 HIS CE1 . 30896 1 94 . 1 . 1 13 13 GLY H H 1 7.869 0.020 . 1 . . . . A 13 GLY H . 30896 1 95 . 1 . 1 13 13 GLY HA2 H 1 4.597 0.020 . 2 . . . . A 13 GLY HA2 . 30896 1 96 . 1 . 1 13 13 GLY HA3 H 1 3.315 0.020 . 2 . . . . A 13 GLY HA3 . 30896 1 97 . 1 . 1 14 14 GLN H H 1 9.554 0.020 . 1 . . . . A 14 GLN H . 30896 1 98 . 1 . 1 14 14 GLN HA H 1 4.656 0.020 . 1 . . . . A 14 GLN HA . 30896 1 99 . 1 . 1 14 14 GLN HB2 H 1 2.055 0.020 . 2 . . . . A 14 GLN HB2 . 30896 1 100 . 1 . 1 14 14 GLN HB3 H 1 1.794 0.020 . 2 . . . . A 14 GLN HB3 . 30896 1 101 . 1 . 1 14 14 GLN HG2 H 1 2.319 0.020 . 2 . . . . A 14 GLN HG2 . 30896 1 102 . 1 . 1 14 14 GLN HG3 H 1 2.319 0.020 . 2 . . . . A 14 GLN HG3 . 30896 1 103 . 1 . 1 14 14 GLN HE21 H 1 7.674 0.020 . 2 . . . . A 14 GLN HE21 . 30896 1 104 . 1 . 1 14 14 GLN HE22 H 1 6.915 0.020 . 2 . . . . A 14 GLN HE22 . 30896 1 105 . 1 . 1 15 15 CYS H H 1 9.110 0.020 . 1 . . . . A 15 CYS H . 30896 1 106 . 1 . 1 15 15 CYS HA H 1 5.318 0.020 . 1 . . . . A 15 CYS HA . 30896 1 107 . 1 . 1 15 15 CYS HB2 H 1 3.176 0.020 . 2 . . . . A 15 CYS HB2 . 30896 1 108 . 1 . 1 15 15 CYS HB3 H 1 2.836 0.020 . 2 . . . . A 15 CYS HB3 . 30896 1 109 . 1 . 1 15 15 CYS CA C 13 56.400 0.400 . 1 . . . . A 15 CYS CA . 30896 1 110 . 1 . 1 15 15 CYS N N 15 125.031 0.400 . 1 . . . . A 15 CYS N . 30896 1 111 . 1 . 1 16 16 GLN H H 1 9.095 0.020 . 1 . . . . A 16 GLN H . 30896 1 112 . 1 . 1 16 16 GLN HA H 1 4.969 0.020 . 1 . . . . A 16 GLN HA . 30896 1 113 . 1 . 1 16 16 GLN HB2 H 1 2.345 0.020 . 2 . . . . A 16 GLN HB2 . 30896 1 114 . 1 . 1 16 16 GLN HB3 H 1 2.192 0.020 . 2 . . . . A 16 GLN HB3 . 30896 1 115 . 1 . 1 16 16 GLN HG2 H 1 2.475 0.020 . 2 . . . . A 16 GLN HG2 . 30896 1 116 . 1 . 1 16 16 GLN HG3 H 1 2.475 0.020 . 2 . . . . A 16 GLN HG3 . 30896 1 117 . 1 . 1 16 16 GLN HE21 H 1 7.289 0.020 . 2 . . . . A 16 GLN HE21 . 30896 1 118 . 1 . 1 16 16 GLN HE22 H 1 6.797 0.020 . 2 . . . . A 16 GLN HE22 . 30896 1 119 . 1 . 1 17 17 SER H H 1 8.575 0.020 . 1 . . . . A 17 SER H . 30896 1 120 . 1 . 1 17 17 SER HA H 1 4.643 0.020 . 1 . . . . A 17 SER HA . 30896 1 121 . 1 . 1 17 17 SER HB2 H 1 3.799 0.020 . 2 . . . . A 17 SER HB2 . 30896 1 122 . 1 . 1 17 17 SER HB3 H 1 3.799 0.020 . 2 . . . . A 17 SER HB3 . 30896 1 123 . 1 . 1 17 17 SER CB C 13 65.858 0.400 . 1 . . . . A 17 SER CB . 30896 1 124 . 1 . 1 17 17 SER N N 15 116.019 0.400 . 1 . . . . A 17 SER N . 30896 1 125 . 1 . 1 18 18 LEU H H 1 7.700 0.020 . 1 . . . . A 18 LEU H . 30896 1 126 . 1 . 1 18 18 LEU HA H 1 4.040 0.020 . 1 . . . . A 18 LEU HA . 30896 1 127 . 1 . 1 18 18 LEU HB2 H 1 1.476 0.020 . 2 . . . . A 18 LEU HB2 . 30896 1 128 . 1 . 1 18 18 LEU HB3 H 1 1.476 0.020 . 2 . . . . A 18 LEU HB3 . 30896 1 129 . 1 . 1 18 18 LEU HG H 1 1.181 0.020 . 1 . . . . A 18 LEU HG . 30896 1 130 . 1 . 1 18 18 LEU HD11 H 1 0.750 0.020 . 2 . . . . A 18 LEU HD11 . 30896 1 131 . 1 . 1 18 18 LEU HD12 H 1 0.750 0.020 . 2 . . . . A 18 LEU HD12 . 30896 1 132 . 1 . 1 18 18 LEU HD13 H 1 0.750 0.020 . 2 . . . . A 18 LEU HD13 . 30896 1 133 . 1 . 1 18 18 LEU HD21 H 1 0.621 0.020 . 2 . . . . A 18 LEU HD21 . 30896 1 134 . 1 . 1 18 18 LEU HD22 H 1 0.621 0.020 . 2 . . . . A 18 LEU HD22 . 30896 1 135 . 1 . 1 18 18 LEU HD23 H 1 0.621 0.020 . 2 . . . . A 18 LEU HD23 . 30896 1 136 . 1 . 1 18 18 LEU CA C 13 56.226 0.400 . 1 . . . . A 18 LEU CA . 30896 1 137 . 1 . 1 18 18 LEU CD1 C 13 28.400 0.400 . 2 . . . . A 18 LEU CD1 . 30896 1 138 . 1 . 1 18 18 LEU CD2 C 13 28.400 0.400 . 2 . . . . A 18 LEU CD2 . 30896 1 139 . 1 . 1 19 19 PRO HA H 1 4.405 0.020 . 1 . . . . A 19 PRO HA . 30896 1 140 . 1 . 1 19 19 PRO HB2 H 1 2.391 0.020 . 2 . . . . A 19 PRO HB2 . 30896 1 141 . 1 . 1 19 19 PRO HB3 H 1 2.217 0.020 . 2 . . . . A 19 PRO HB3 . 30896 1 142 . 1 . 1 19 19 PRO CA C 13 65.079 0.400 . 1 . . . . A 19 PRO CA . 30896 1 143 . 1 . 1 20 20 CYS H H 1 8.705 0.020 . 1 . . . . A 20 CYS H . 30896 1 144 . 1 . 1 20 20 CYS HA H 1 4.657 0.020 . 1 . . . . A 20 CYS HA . 30896 1 145 . 1 . 1 20 20 CYS HB2 H 1 2.687 0.020 . 2 . . . . A 20 CYS HB2 . 30896 1 146 . 1 . 1 20 20 CYS HB3 H 1 2.569 0.020 . 2 . . . . A 20 CYS HB3 . 30896 1 147 . 1 . 1 20 20 CYS N N 15 117.800 0.400 . 1 . . . . A 20 CYS N . 30896 1 148 . 1 . 1 21 21 THR H H 1 9.249 0.020 . 1 . . . . A 21 THR H . 30896 1 149 . 1 . 1 21 21 THR HA H 1 4.285 0.020 . 1 . . . . A 21 THR HA . 30896 1 150 . 1 . 1 21 21 THR HB H 1 4.146 0.020 . 1 . . . . A 21 THR HB . 30896 1 151 . 1 . 1 21 21 THR HG21 H 1 1.383 0.020 . 1 . . . . A 21 THR HG21 . 30896 1 152 . 1 . 1 21 21 THR HG22 H 1 1.383 0.020 . 1 . . . . A 21 THR HG22 . 30896 1 153 . 1 . 1 21 21 THR HG23 H 1 1.383 0.020 . 1 . . . . A 21 THR HG23 . 30896 1 154 . 1 . 1 21 21 THR CB C 13 72.256 0.400 . 1 . . . . A 21 THR CB . 30896 1 155 . 1 . 1 21 21 THR CG2 C 13 24.493 0.400 . 1 . . . . A 21 THR CG2 . 30896 1 156 . 1 . 1 22 22 TYR H H 1 8.954 0.020 . 1 . . . . A 22 TYR H . 30896 1 157 . 1 . 1 22 22 TYR HA H 1 4.520 0.020 . 1 . . . . A 22 TYR HA . 30896 1 158 . 1 . 1 22 22 TYR HB2 H 1 3.239 0.020 . 2 . . . . A 22 TYR HB2 . 30896 1 159 . 1 . 1 22 22 TYR HB3 H 1 2.883 0.020 . 2 . . . . A 22 TYR HB3 . 30896 1 160 . 1 . 1 22 22 TYR HD1 H 1 7.140 0.020 . 1 . . . . A 22 TYR HD1 . 30896 1 161 . 1 . 1 22 22 TYR HD2 H 1 7.140 0.020 . 1 . . . . A 22 TYR HD2 . 30896 1 162 . 1 . 1 22 22 TYR HE1 H 1 6.891 0.020 . 1 . . . . A 22 TYR HE1 . 30896 1 163 . 1 . 1 22 22 TYR HE2 H 1 6.891 0.020 . 1 . . . . A 22 TYR HE2 . 30896 1 164 . 1 . 1 22 22 TYR CA C 13 60.398 0.400 . 1 . . . . A 22 TYR CA . 30896 1 165 . 1 . 1 22 22 TYR CD2 C 13 136.152 0.400 . 3 . . . . A 22 TYR CD2 . 30896 1 166 . 1 . 1 22 22 TYR CE2 C 13 121.945 0.400 . 3 . . . . A 22 TYR CE2 . 30896 1 167 . 1 . 1 22 22 TYR N N 15 131.101 0.400 . 1 . . . . A 22 TYR N . 30896 1 168 . 1 . 1 23 23 PRO HA H 1 3.326 0.020 . 1 . . . . A 23 PRO HA . 30896 1 169 . 1 . 1 23 23 PRO HB2 H 1 1.964 0.020 . 2 . . . . A 23 PRO HB2 . 30896 1 170 . 1 . 1 23 23 PRO CA C 13 66.597 0.400 . 1 . . . . A 23 PRO CA . 30896 1 171 . 1 . 1 24 24 LEU H H 1 8.796 0.020 . 1 . . . . A 24 LEU H . 30896 1 172 . 1 . 1 24 24 LEU HA H 1 4.218 0.020 . 1 . . . . A 24 LEU HA . 30896 1 173 . 1 . 1 24 24 LEU HB2 H 1 1.888 0.020 . 2 . . . . A 24 LEU HB2 . 30896 1 174 . 1 . 1 24 24 LEU HB3 H 1 1.231 0.020 . 2 . . . . A 24 LEU HB3 . 30896 1 175 . 1 . 1 24 24 LEU HG H 1 1.626 0.020 . 1 . . . . A 24 LEU HG . 30896 1 176 . 1 . 1 24 24 LEU HD11 H 1 0.818 0.020 . 2 . . . . A 24 LEU HD11 . 30896 1 177 . 1 . 1 24 24 LEU HD12 H 1 0.818 0.020 . 2 . . . . A 24 LEU HD12 . 30896 1 178 . 1 . 1 24 24 LEU HD13 H 1 0.818 0.020 . 2 . . . . A 24 LEU HD13 . 30896 1 179 . 1 . 1 24 24 LEU HD21 H 1 0.677 0.020 . 2 . . . . A 24 LEU HD21 . 30896 1 180 . 1 . 1 24 24 LEU HD22 H 1 0.677 0.020 . 2 . . . . A 24 LEU HD22 . 30896 1 181 . 1 . 1 24 24 LEU HD23 H 1 0.677 0.020 . 2 . . . . A 24 LEU HD23 . 30896 1 182 . 1 . 1 24 24 LEU CG C 13 26.847 0.400 . 1 . . . . A 24 LEU CG . 30896 1 183 . 1 . 1 24 24 LEU CD1 C 13 28.390 0.400 . 2 . . . . A 24 LEU CD1 . 30896 1 184 . 1 . 1 24 24 LEU CD2 C 13 24.492 0.400 . 2 . . . . A 24 LEU CD2 . 30896 1 185 . 1 . 1 25 25 VAL H H 1 9.077 0.020 . 1 . . . . A 25 VAL H . 30896 1 186 . 1 . 1 25 25 VAL HA H 1 4.496 0.020 . 1 . . . . A 25 VAL HA . 30896 1 187 . 1 . 1 25 25 VAL HB H 1 2.098 0.020 . 1 . . . . A 25 VAL HB . 30896 1 188 . 1 . 1 25 25 VAL HG11 H 1 0.954 0.020 . 2 . . . . A 25 VAL HG11 . 30896 1 189 . 1 . 1 25 25 VAL HG12 H 1 0.954 0.020 . 2 . . . . A 25 VAL HG12 . 30896 1 190 . 1 . 1 25 25 VAL HG13 H 1 0.954 0.020 . 2 . . . . A 25 VAL HG13 . 30896 1 191 . 1 . 1 25 25 VAL HG21 H 1 0.877 0.020 . 2 . . . . A 25 VAL HG21 . 30896 1 192 . 1 . 1 25 25 VAL HG22 H 1 0.877 0.020 . 2 . . . . A 25 VAL HG22 . 30896 1 193 . 1 . 1 25 25 VAL HG23 H 1 0.877 0.020 . 2 . . . . A 25 VAL HG23 . 30896 1 194 . 1 . 1 25 25 VAL CG1 C 13 24.459 0.400 . 2 . . . . A 25 VAL CG1 . 30896 1 195 . 1 . 1 25 25 VAL CG2 C 13 22.181 0.400 . 2 . . . . A 25 VAL CG2 . 30896 1 196 . 1 . 1 26 26 PHE H H 1 8.762 0.020 . 1 . . . . A 26 PHE H . 30896 1 197 . 1 . 1 26 26 PHE HA H 1 4.951 0.020 . 1 . . . . A 26 PHE HA . 30896 1 198 . 1 . 1 26 26 PHE HB2 H 1 3.478 0.020 . 2 . . . . A 26 PHE HB2 . 30896 1 199 . 1 . 1 26 26 PHE HB3 H 1 2.934 0.020 . 2 . . . . A 26 PHE HB3 . 30896 1 200 . 1 . 1 26 26 PHE HD1 H 1 7.304 0.020 . 1 . . . . A 26 PHE HD1 . 30896 1 201 . 1 . 1 26 26 PHE HD2 H 1 7.304 0.020 . 1 . . . . A 26 PHE HD2 . 30896 1 202 . 1 . 1 26 26 PHE HE1 H 1 7.219 0.020 . 1 . . . . A 26 PHE HE1 . 30896 1 203 . 1 . 1 26 26 PHE HE2 H 1 7.219 0.020 . 1 . . . . A 26 PHE HE2 . 30896 1 204 . 1 . 1 26 26 PHE HZ H 1 6.812 0.020 . 1 . . . . A 26 PHE HZ . 30896 1 205 . 1 . 1 27 27 VAL H H 1 8.627 0.020 . 1 . . . . A 27 VAL H . 30896 1 206 . 1 . 1 27 27 VAL HA H 1 4.279 0.020 . 1 . . . . A 27 VAL HA . 30896 1 207 . 1 . 1 27 27 VAL HB H 1 2.051 0.020 . 1 . . . . A 27 VAL HB . 30896 1 208 . 1 . 1 27 27 VAL HG11 H 1 0.888 0.020 . 2 . . . . A 27 VAL HG11 . 30896 1 209 . 1 . 1 27 27 VAL HG12 H 1 0.888 0.020 . 2 . . . . A 27 VAL HG12 . 30896 1 210 . 1 . 1 27 27 VAL HG13 H 1 0.888 0.020 . 2 . . . . A 27 VAL HG13 . 30896 1 211 . 1 . 1 27 27 VAL HG21 H 1 0.611 0.020 . 2 . . . . A 27 VAL HG21 . 30896 1 212 . 1 . 1 27 27 VAL HG22 H 1 0.611 0.020 . 2 . . . . A 27 VAL HG22 . 30896 1 213 . 1 . 1 27 27 VAL HG23 H 1 0.611 0.020 . 2 . . . . A 27 VAL HG23 . 30896 1 214 . 1 . 1 27 27 VAL CG1 C 13 24.497 0.400 . 2 . . . . A 27 VAL CG1 . 30896 1 215 . 1 . 1 27 27 VAL CG2 C 13 22.945 0.400 . 2 . . . . A 27 VAL CG2 . 30896 1 216 . 1 . 1 28 28 GLY H H 1 5.617 0.020 . 1 . . . . A 28 GLY H . 30896 1 217 . 1 . 1 28 28 GLY HA2 H 1 4.095 0.020 . 2 . . . . A 28 GLY HA2 . 30896 1 218 . 1 . 1 28 28 GLY HA3 H 1 3.137 0.020 . 2 . . . . A 28 GLY HA3 . 30896 1 219 . 1 . 1 29 29 PRO HA H 1 4.519 0.020 . 1 . . . . A 29 PRO HA . 30896 1 220 . 1 . 1 29 29 PRO HB2 H 1 2.054 0.020 . 2 . . . . A 29 PRO HB2 . 30896 1 221 . 1 . 1 29 29 PRO CA C 13 65.112 0.400 . 1 . . . . A 29 PRO CA . 30896 1 222 . 1 . 1 30 30 ASP H H 1 8.849 0.020 . 1 . . . . A 30 ASP H . 30896 1 223 . 1 . 1 30 30 ASP HA H 1 5.084 0.020 . 1 . . . . A 30 ASP HA . 30896 1 224 . 1 . 1 30 30 ASP HB2 H 1 3.196 0.020 . 2 . . . . A 30 ASP HB2 . 30896 1 225 . 1 . 1 30 30 ASP HB3 H 1 2.880 0.020 . 2 . . . . A 30 ASP HB3 . 30896 1 226 . 1 . 1 30 30 ASP CA C 13 54.875 0.400 . 1 . . . . A 30 ASP CA . 30896 1 227 . 1 . 1 31 31 PRO HA H 1 4.752 0.020 . 1 . . . . A 31 PRO HA . 30896 1 228 . 1 . 1 31 31 PRO HB2 H 1 2.306 0.020 . 2 . . . . A 31 PRO HB2 . 30896 1 229 . 1 . 1 31 31 PRO HB3 H 1 2.306 0.020 . 2 . . . . A 31 PRO HB3 . 30896 1 230 . 1 . 1 31 31 PRO HG2 H 1 1.943 0.020 . 2 . . . . A 31 PRO HG2 . 30896 1 231 . 1 . 1 31 31 PRO HG3 H 1 1.794 0.020 . 2 . . . . A 31 PRO HG3 . 30896 1 232 . 1 . 1 31 31 PRO HD2 H 1 3.446 0.020 . 2 . . . . A 31 PRO HD2 . 30896 1 233 . 1 . 1 31 31 PRO HD3 H 1 3.805 0.020 . 2 . . . . A 31 PRO HD3 . 30896 1 234 . 1 . 1 32 32 PHE H H 1 7.923 0.020 . 1 . . . . A 32 PHE H . 30896 1 235 . 1 . 1 32 32 PHE HA H 1 4.204 0.020 . 1 . . . . A 32 PHE HA . 30896 1 236 . 1 . 1 32 32 PHE HB2 H 1 2.975 0.020 . 2 . . . . A 32 PHE HB2 . 30896 1 237 . 1 . 1 32 32 PHE HB3 H 1 2.634 0.020 . 2 . . . . A 32 PHE HB3 . 30896 1 238 . 1 . 1 32 32 PHE HD1 H 1 6.654 0.020 . 1 . . . . A 32 PHE HD1 . 30896 1 239 . 1 . 1 32 32 PHE HD2 H 1 6.654 0.020 . 1 . . . . A 32 PHE HD2 . 30896 1 240 . 1 . 1 32 32 PHE HE1 H 1 7.178 0.020 . 1 . . . . A 32 PHE HE1 . 30896 1 241 . 1 . 1 32 32 PHE HE2 H 1 7.178 0.020 . 1 . . . . A 32 PHE HE2 . 30896 1 242 . 1 . 1 32 32 PHE HZ H 1 7.243 0.020 . 1 . . . . A 32 PHE HZ . 30896 1 243 . 1 . 1 32 32 PHE CD2 C 13 133.687 0.400 . 3 . . . . A 32 PHE CD2 . 30896 1 244 . 1 . 1 33 33 HIS H H 1 7.493 0.020 . 1 . . . . A 33 HIS H . 30896 1 245 . 1 . 1 33 33 HIS HA H 1 4.569 0.020 . 1 . . . . A 33 HIS HA . 30896 1 246 . 1 . 1 33 33 HIS HB2 H 1 3.465 0.020 . 2 . . . . A 33 HIS HB2 . 30896 1 247 . 1 . 1 33 33 HIS HB3 H 1 2.999 0.020 . 2 . . . . A 33 HIS HB3 . 30896 1 248 . 1 . 1 33 33 HIS HD2 H 1 7.562 0.020 . 1 . . . . A 33 HIS HD2 . 30896 1 249 . 1 . 1 33 33 HIS HE1 H 1 8.640 0.020 . 1 . . . . A 33 HIS HE1 . 30896 1 250 . 1 . 1 33 33 HIS CD2 C 13 122.744 0.400 . 1 . . . . A 33 HIS CD2 . 30896 1 251 . 1 . 1 33 33 HIS CE1 C 13 138.320 0.400 . 1 . . . . A 33 HIS CE1 . 30896 1 252 . 1 . 1 34 34 CYS H H 1 8.789 0.020 . 1 . . . . A 34 CYS H . 30896 1 253 . 1 . 1 34 34 CYS HA H 1 4.734 0.020 . 1 . . . . A 34 CYS HA . 30896 1 254 . 1 . 1 34 34 CYS HB2 H 1 3.194 0.020 . 2 . . . . A 34 CYS HB2 . 30896 1 255 . 1 . 1 34 34 CYS HB3 H 1 3.141 0.020 . 2 . . . . A 34 CYS HB3 . 30896 1 256 . 1 . 1 35 35 GLY H H 1 7.224 0.020 . 1 . . . . A 35 GLY H . 30896 1 257 . 1 . 1 35 35 GLY HA2 H 1 4.219 0.020 . 2 . . . . A 35 GLY HA2 . 30896 1 258 . 1 . 1 35 35 GLY HA3 H 1 3.664 0.020 . 2 . . . . A 35 GLY HA3 . 30896 1 259 . 1 . 1 35 35 GLY CA C 13 46.353 0.400 . 1 . . . . A 35 GLY CA . 30896 1 260 . 1 . 1 36 36 PRO HA H 1 4.361 0.020 . 1 . . . . A 36 PRO HA . 30896 1 261 . 1 . 1 36 36 PRO HB2 H 1 2.315 0.020 . 2 . . . . A 36 PRO HB2 . 30896 1 262 . 1 . 1 36 36 PRO HB3 H 1 2.118 0.020 . 2 . . . . A 36 PRO HB3 . 30896 1 263 . 1 . 1 36 36 PRO HD2 H 1 3.596 0.020 . 2 . . . . A 36 PRO HD2 . 30896 1 264 . 1 . 1 36 36 PRO HD3 H 1 3.697 0.020 . 2 . . . . A 36 PRO HD3 . 30896 1 265 . 1 . 1 36 36 PRO CA C 13 66.635 0.400 . 1 . . . . A 36 PRO CA . 30896 1 266 . 1 . 1 37 37 TYR H H 1 8.609 0.020 . 1 . . . . A 37 TYR H . 30896 1 267 . 1 . 1 37 37 TYR HA H 1 5.149 0.020 . 1 . . . . A 37 TYR HA . 30896 1 268 . 1 . 1 37 37 TYR HB2 H 1 3.387 0.020 . 2 . . . . A 37 TYR HB2 . 30896 1 269 . 1 . 1 37 37 TYR HB3 H 1 3.073 0.020 . 2 . . . . A 37 TYR HB3 . 30896 1 270 . 1 . 1 37 37 TYR HD1 H 1 7.329 0.020 . 1 . . . . A 37 TYR HD1 . 30896 1 271 . 1 . 1 37 37 TYR HD2 H 1 7.329 0.020 . 1 . . . . A 37 TYR HD2 . 30896 1 272 . 1 . 1 37 37 TYR HE1 H 1 6.677 0.020 . 1 . . . . A 37 TYR HE1 . 30896 1 273 . 1 . 1 37 37 TYR HE2 H 1 6.677 0.020 . 1 . . . . A 37 TYR HE2 . 30896 1 274 . 1 . 1 37 37 TYR CA C 13 58.747 0.400 . 1 . . . . A 37 TYR CA . 30896 1 275 . 1 . 1 37 37 TYR CE1 C 13 122.717 0.400 . 3 . . . . A 37 TYR CE1 . 30896 1 276 . 1 . 1 38 38 PRO HA H 1 3.074 0.020 . 1 . . . . A 38 PRO HA . 30896 1 277 . 1 . 1 38 38 PRO HB2 H 1 1.742 0.020 . 2 . . . . A 38 PRO HB2 . 30896 1 278 . 1 . 1 38 38 PRO CA C 13 65.820 0.400 . 1 . . . . A 38 PRO CA . 30896 1 279 . 1 . 1 39 39 GLN H H 1 8.173 0.020 . 1 . . . . A 39 GLN H . 30896 1 280 . 1 . 1 39 39 GLN HA H 1 3.656 0.020 . 1 . . . . A 39 GLN HA . 30896 1 281 . 1 . 1 39 39 GLN HB2 H 1 1.946 0.020 . 2 . . . . A 39 GLN HB2 . 30896 1 282 . 1 . 1 39 39 GLN HB3 H 1 1.572 0.020 . 2 . . . . A 39 GLN HB3 . 30896 1 283 . 1 . 1 39 39 GLN HG2 H 1 1.566 0.020 . 2 . . . . A 39 GLN HG2 . 30896 1 284 . 1 . 1 39 39 GLN HG3 H 1 1.881 0.020 . 2 . . . . A 39 GLN HG3 . 30896 1 285 . 1 . 1 39 39 GLN HE21 H 1 7.362 0.020 . 2 . . . . A 39 GLN HE21 . 30896 1 286 . 1 . 1 39 39 GLN HE22 H 1 6.722 0.020 . 2 . . . . A 39 GLN HE22 . 30896 1 287 . 1 . 1 39 39 GLN CA C 13 63.504 0.400 . 1 . . . . A 39 GLN CA . 30896 1 288 . 1 . 1 39 39 GLN CB C 13 30.705 0.400 . 1 . . . . A 39 GLN CB . 30896 1 289 . 1 . 1 39 39 GLN N N 15 125.502 0.400 . 1 . . . . A 39 GLN N . 30896 1 290 . 1 . 1 40 40 PHE H H 1 9.190 0.020 . 1 . . . . A 40 PHE H . 30896 1 291 . 1 . 1 40 40 PHE HA H 1 5.444 0.020 . 1 . . . . A 40 PHE HA . 30896 1 292 . 1 . 1 40 40 PHE HB2 H 1 2.699 0.020 . 2 . . . . A 40 PHE HB2 . 30896 1 293 . 1 . 1 40 40 PHE HB3 H 1 2.294 0.020 . 2 . . . . A 40 PHE HB3 . 30896 1 294 . 1 . 1 40 40 PHE HD1 H 1 7.268 0.020 . 1 . . . . A 40 PHE HD1 . 30896 1 295 . 1 . 1 40 40 PHE HD2 H 1 7.268 0.020 . 1 . . . . A 40 PHE HD2 . 30896 1 296 . 1 . 1 40 40 PHE HE1 H 1 7.310 0.020 . 1 . . . . A 40 PHE HE1 . 30896 1 297 . 1 . 1 40 40 PHE HE2 H 1 7.310 0.020 . 1 . . . . A 40 PHE HE2 . 30896 1 298 . 1 . 1 40 40 PHE CA C 13 58.810 0.400 . 1 . . . . A 40 PHE CA . 30896 1 299 . 1 . 1 41 41 GLY H H 1 8.837 0.020 . 1 . . . . A 41 GLY H . 30896 1 300 . 1 . 1 41 41 GLY HA2 H 1 4.484 0.020 . 2 . . . . A 41 GLY HA2 . 30896 1 301 . 1 . 1 41 41 GLY HA3 H 1 4.179 0.020 . 2 . . . . A 41 GLY HA3 . 30896 1 302 . 1 . 1 42 42 CYS H H 1 8.294 0.020 . 1 . . . . A 42 CYS H . 30896 1 303 . 1 . 1 42 42 CYS HA H 1 5.124 0.020 . 1 . . . . A 42 CYS HA . 30896 1 304 . 1 . 1 42 42 CYS HB2 H 1 3.127 0.020 . 2 . . . . A 42 CYS HB2 . 30896 1 305 . 1 . 1 42 42 CYS HB3 H 1 2.486 0.020 . 2 . . . . A 42 CYS HB3 . 30896 1 306 . 1 . 1 43 43 CYS H H 1 9.174 0.020 . 1 . . . . A 43 CYS H . 30896 1 307 . 1 . 1 43 43 CYS HA H 1 5.591 0.020 . 1 . . . . A 43 CYS HA . 30896 1 308 . 1 . 1 43 43 CYS HB2 H 1 2.866 0.020 . 2 . . . . A 43 CYS HB2 . 30896 1 309 . 1 . 1 43 43 CYS HB3 H 1 2.866 0.020 . 2 . . . . A 43 CYS HB3 . 30896 1 310 . 1 . 1 43 43 CYS CA C 13 56.512 0.400 . 1 . . . . A 43 CYS CA . 30896 1 311 . 1 . 1 44 44 ALA H H 1 9.663 0.020 . 1 . . . . A 44 ALA H . 30896 1 312 . 1 . 1 44 44 ALA HA H 1 4.694 0.020 . 1 . . . . A 44 ALA HA . 30896 1 313 . 1 . 1 44 44 ALA HB1 H 1 1.318 0.020 . 1 . . . . A 44 ALA HB1 . 30896 1 314 . 1 . 1 44 44 ALA HB2 H 1 1.318 0.020 . 1 . . . . A 44 ALA HB2 . 30896 1 315 . 1 . 1 44 44 ALA HB3 H 1 1.318 0.020 . 1 . . . . A 44 ALA HB3 . 30896 1 316 . 1 . 1 44 44 ALA CB C 13 25.297 0.400 . 1 . . . . A 44 ALA CB . 30896 1 stop_ save_