data_30873 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30873 _Entry.Title ; Structure of Hact-SCRiP1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-03-03 _Entry.Accession_date 2021-03-03 _Entry.Last_release_date 2021-03-30 _Entry.Original_release_date 2021-03-30 _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. . . 30873 2 N. Daly N. L. . . 30873 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'UNKNOWN FUNCTION' . 30873 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30873 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 46 30873 '1H chemical shifts' 247 30873 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 2021-03-03 update BMRB 'update entry citation' 30873 1 . . 2022-07-28 2021-03-03 original author 'original release' 30873 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7LX4 'BMRB Entry Tracking System' 30873 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30873 _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. . . 30873 1 2 Ira Cooke I. . . . 30873 1 3 David Wilson D. T. . . 30873 1 4 David Miller D. J. . . 30873 1 5 Steve Peigneur S. . . . 30873 1 6 Jan Tytgat J. . . . 30873 1 7 Matthew Field M. . . . 30873 1 8 Rozita Takjoo R. . . . 30873 1 9 Michael Smout M. J. . . 30873 1 10 Alex Loukas A. . . . 30873 1 11 Norelle Daly N. L. . . 30873 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30873 _Assembly.ID 1 _Assembly.Name Hact-2 _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 . . . . . . 30873 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 37 37 SG . . . . . . . . . . . . 30873 1 2 disulfide single . 1 . 1 CYS 12 12 SG . 1 . 1 CYS 31 31 SG . . . . . . . . . . . . 30873 1 3 disulfide single . 1 . 1 CYS 19 19 SG . 1 . 1 CYS 38 38 SG . . . . . . . . . . . . 30873 1 4 disulfide single . 1 . 1 CYS 26 26 SG . 1 . 1 CYS 39 39 SG . . . . . . . . . . . . 30873 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30873 _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 ; XSEFCGHDVGECVPPKLVCR PPTHECLHFPCPGYLKCCCY P ; _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 41 _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 4583.381 _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 . 30873 1 2 . SER . 30873 1 3 . GLU . 30873 1 4 . PHE . 30873 1 5 . CYS . 30873 1 6 . GLY . 30873 1 7 . HIS . 30873 1 8 . ASP . 30873 1 9 . VAL . 30873 1 10 . GLY . 30873 1 11 . GLU . 30873 1 12 . CYS . 30873 1 13 . VAL . 30873 1 14 . PRO . 30873 1 15 . PRO . 30873 1 16 . LYS . 30873 1 17 . LEU . 30873 1 18 . VAL . 30873 1 19 . CYS . 30873 1 20 . ARG . 30873 1 21 . PRO . 30873 1 22 . PRO . 30873 1 23 . THR . 30873 1 24 . HIS . 30873 1 25 . GLU . 30873 1 26 . CYS . 30873 1 27 . LEU . 30873 1 28 . HIS . 30873 1 29 . PHE . 30873 1 30 . PRO . 30873 1 31 . CYS . 30873 1 32 . PRO . 30873 1 33 . GLY . 30873 1 34 . TYR . 30873 1 35 . LEU . 30873 1 36 . LYS . 30873 1 37 . CYS . 30873 1 38 . CYS . 30873 1 39 . CYS . 30873 1 40 . TYR . 30873 1 41 . PRO . 30873 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 30873 1 . SER 2 2 30873 1 . GLU 3 3 30873 1 . PHE 4 4 30873 1 . CYS 5 5 30873 1 . GLY 6 6 30873 1 . HIS 7 7 30873 1 . ASP 8 8 30873 1 . VAL 9 9 30873 1 . GLY 10 10 30873 1 . GLU 11 11 30873 1 . CYS 12 12 30873 1 . VAL 13 13 30873 1 . PRO 14 14 30873 1 . PRO 15 15 30873 1 . LYS 16 16 30873 1 . LEU 17 17 30873 1 . VAL 18 18 30873 1 . CYS 19 19 30873 1 . ARG 20 20 30873 1 . PRO 21 21 30873 1 . PRO 22 22 30873 1 . THR 23 23 30873 1 . HIS 24 24 30873 1 . GLU 25 25 30873 1 . CYS 26 26 30873 1 . LEU 27 27 30873 1 . HIS 28 28 30873 1 . PHE 29 29 30873 1 . PRO 30 30 30873 1 . CYS 31 31 30873 1 . PRO 32 32 30873 1 . GLY 33 33 30873 1 . TYR 34 34 30873 1 . LEU 35 35 30873 1 . LYS 36 36 30873 1 . CYS 37 37 30873 1 . CYS 38 38 30873 1 . CYS 39 39 30873 1 . TYR 40 40 30873 1 . PRO 41 41 30873 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 30873 _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 . . . . . . . . . . . . . 30873 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 30873 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . 30873 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 30873 _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 30873 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30873 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 30873 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 30873 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 30873 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 30873 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 30873 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 30873 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 30873 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 . 30873 PCA CA CA CA CA . C . . S 0 . . . 1 N N . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 30873 PCA CB CB CB CB . C . . N 0 . . . 1 N N . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 30873 PCA CG CG CG CG . C . . N 0 . . . 1 N N . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 30873 PCA CD CD CD CD . C . . N 0 . . . 1 N N . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 30873 PCA OE OE OE OE . O . . N 0 . . . 1 N N . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 30873 PCA C C C C . C . . N 0 . . . 1 N N . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 30873 PCA O O O O . O . . N 0 . . . 1 N N . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 30873 PCA OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 30873 PCA H H H HN . H . . N 0 . . . 1 N N . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 30873 PCA HA HA HA HA . H . . N 0 . . . 1 N N . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 30873 PCA HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 30873 PCA HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 30873 PCA HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 30873 PCA HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 30873 PCA HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 30873 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 . 30873 PCA 2 . SING N CD N N 2 . 30873 PCA 3 . SING N H N N 3 . 30873 PCA 4 . SING CA CB N N 4 . 30873 PCA 5 . SING CA C N N 5 . 30873 PCA 6 . SING CA HA N N 6 . 30873 PCA 7 . SING CB CG N N 7 . 30873 PCA 8 . SING CB HB2 N N 8 . 30873 PCA 9 . SING CB HB3 N N 9 . 30873 PCA 10 . SING CG CD N N 10 . 30873 PCA 11 . SING CG HG2 N N 11 . 30873 PCA 12 . SING CG HG3 N N 12 . 30873 PCA 13 . DOUB CD OE N N 13 . 30873 PCA 14 . DOUB C O N N 14 . 30873 PCA 15 . SING C OXT N N 15 . 30873 PCA 16 . SING OXT HXT N N 16 . 30873 PCA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30873 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM Hact-SCRiP1, 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-SCRiP1 'natural abundance' 1 $assembly 1 $entity_1 . . 0.5 . . mM . . . . 30873 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 30873 _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' 30873 1 pH 3.5 . pH 30873 1 pressure 1 . atm 30873 1 temperature 290 . K 30873 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30873 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30873 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 30873 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30873 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30873 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30873 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30873 _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' . . 30873 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30873 3 'structure calculation' . 30873 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 30873 _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 30873 _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 . . . 30873 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 30873 _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 . . . . . . . . . . . . . . . . . 30873 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30873 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30873 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30873 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 30873 _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 . . . . . 30873 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30873 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 30873 _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' . . . 30873 1 2 '2D 1H-1H NOESY' . . . 30873 1 3 '2D 1H-13C HSQC' . . . 30873 1 4 '2D 1H-15N HSQC' . . . 30873 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 2 2 SER H H 1 8.481 0.020 . 1 . . . . A 2 SER H . 30873 1 2 . 1 . 1 2 2 SER HA H 1 4.452 0.020 . 1 . . . . A 2 SER HA . 30873 1 3 . 1 . 1 2 2 SER HB2 H 1 3.786 0.020 . 2 . . . . A 2 SER HB2 . 30873 1 4 . 1 . 1 2 2 SER HB3 H 1 3.786 0.020 . 2 . . . . A 2 SER HB3 . 30873 1 5 . 1 . 1 2 2 SER CA C 13 58.388 0.400 . 1 . . . . A 2 SER CA . 30873 1 6 . 1 . 1 2 2 SER CB C 13 63.803 0.400 . 1 . . . . A 2 SER CB . 30873 1 7 . 1 . 1 3 3 GLU H H 1 8.318 0.020 . 1 . . . . A 3 GLU H . 30873 1 8 . 1 . 1 3 3 GLU HA H 1 4.504 0.020 . 1 . . . . A 3 GLU HA . 30873 1 9 . 1 . 1 3 3 GLU HB2 H 1 2.046 0.020 . 2 . . . . A 3 GLU HB2 . 30873 1 10 . 1 . 1 3 3 GLU HB3 H 1 1.900 0.020 . 2 . . . . A 3 GLU HB3 . 30873 1 11 . 1 . 1 3 3 GLU HG2 H 1 2.358 0.020 . 2 . . . . A 3 GLU HG2 . 30873 1 12 . 1 . 1 3 3 GLU HG3 H 1 2.358 0.020 . 2 . . . . A 3 GLU HG3 . 30873 1 13 . 1 . 1 3 3 GLU CA C 13 55.675 0.400 . 1 . . . . A 3 GLU CA . 30873 1 14 . 1 . 1 4 4 PHE H H 1 8.307 0.020 . 1 . . . . A 4 PHE H . 30873 1 15 . 1 . 1 4 4 PHE HA H 1 4.653 0.020 . 1 . . . . A 4 PHE HA . 30873 1 16 . 1 . 1 4 4 PHE HB2 H 1 3.072 0.020 . 2 . . . . A 4 PHE HB2 . 30873 1 17 . 1 . 1 4 4 PHE HB3 H 1 3.072 0.020 . 2 . . . . A 4 PHE HB3 . 30873 1 18 . 1 . 1 4 4 PHE HD1 H 1 7.178 0.020 . 1 . . . . A 4 PHE HD1 . 30873 1 19 . 1 . 1 4 4 PHE HD2 H 1 7.178 0.020 . 1 . . . . A 4 PHE HD2 . 30873 1 20 . 1 . 1 4 4 PHE CA C 13 57.476 0.400 . 1 . . . . A 4 PHE CA . 30873 1 21 . 1 . 1 4 4 PHE CB C 13 41.206 0.400 . 1 . . . . A 4 PHE CB . 30873 1 22 . 1 . 1 5 5 CYS H H 1 8.243 0.020 . 1 . . . . A 5 CYS H . 30873 1 23 . 1 . 1 5 5 CYS HA H 1 4.295 0.020 . 1 . . . . A 5 CYS HA . 30873 1 24 . 1 . 1 5 5 CYS HB2 H 1 3.080 0.020 . 2 . . . . A 5 CYS HB2 . 30873 1 25 . 1 . 1 5 5 CYS HB3 H 1 2.396 0.020 . 2 . . . . A 5 CYS HB3 . 30873 1 26 . 1 . 1 5 5 CYS CA C 13 55.233 0.400 . 1 . . . . A 5 CYS CA . 30873 1 27 . 1 . 1 6 6 GLY H H 1 7.560 0.020 . 1 . . . . A 6 GLY H . 30873 1 28 . 1 . 1 6 6 GLY HA2 H 1 4.281 0.020 . 2 . . . . A 6 GLY HA2 . 30873 1 29 . 1 . 1 6 6 GLY HA3 H 1 4.063 0.020 . 2 . . . . A 6 GLY HA3 . 30873 1 30 . 1 . 1 7 7 HIS H H 1 8.980 0.020 . 1 . . . . A 7 HIS H . 30873 1 31 . 1 . 1 7 7 HIS HA H 1 4.546 0.020 . 1 . . . . A 7 HIS HA . 30873 1 32 . 1 . 1 7 7 HIS HB2 H 1 3.351 0.020 . 2 . . . . A 7 HIS HB2 . 30873 1 33 . 1 . 1 7 7 HIS HB3 H 1 3.437 0.020 . 2 . . . . A 7 HIS HB3 . 30873 1 34 . 1 . 1 7 7 HIS HD2 H 1 7.462 0.020 . 1 . . . . A 7 HIS HD2 . 30873 1 35 . 1 . 1 7 7 HIS HE1 H 1 8.648 0.020 . 1 . . . . A 7 HIS HE1 . 30873 1 36 . 1 . 1 7 7 HIS CD2 C 13 120.498 0.400 . 1 . . . . A 7 HIS CD2 . 30873 1 37 . 1 . 1 8 8 ASP H H 1 8.956 0.020 . 1 . . . . A 8 ASP H . 30873 1 38 . 1 . 1 8 8 ASP HA H 1 4.670 0.020 . 1 . . . . A 8 ASP HA . 30873 1 39 . 1 . 1 8 8 ASP HB2 H 1 2.805 0.020 . 2 . . . . A 8 ASP HB2 . 30873 1 40 . 1 . 1 8 8 ASP HB3 H 1 2.842 0.020 . 2 . . . . A 8 ASP HB3 . 30873 1 41 . 1 . 1 9 9 VAL H H 1 8.087 0.020 . 1 . . . . A 9 VAL H . 30873 1 42 . 1 . 1 9 9 VAL HA H 1 3.965 0.020 . 1 . . . . A 9 VAL HA . 30873 1 43 . 1 . 1 9 9 VAL HB H 1 2.016 0.020 . 1 . . . . A 9 VAL HB . 30873 1 44 . 1 . 1 9 9 VAL HG11 H 1 0.850 0.020 . 2 . . . . A 9 VAL HG11 . 30873 1 45 . 1 . 1 9 9 VAL HG12 H 1 0.850 0.020 . 2 . . . . A 9 VAL HG12 . 30873 1 46 . 1 . 1 9 9 VAL HG13 H 1 0.850 0.020 . 2 . . . . A 9 VAL HG13 . 30873 1 47 . 1 . 1 9 9 VAL HG21 H 1 0.485 0.020 . 2 . . . . A 9 VAL HG21 . 30873 1 48 . 1 . 1 9 9 VAL HG22 H 1 0.485 0.020 . 2 . . . . A 9 VAL HG22 . 30873 1 49 . 1 . 1 9 9 VAL HG23 H 1 0.485 0.020 . 2 . . . . A 9 VAL HG23 . 30873 1 50 . 1 . 1 9 9 VAL CA C 13 63.837 0.400 . 1 . . . . A 9 VAL CA . 30873 1 51 . 1 . 1 9 9 VAL CG1 C 13 20.940 0.400 . 2 . . . . A 9 VAL CG1 . 30873 1 52 . 1 . 1 9 9 VAL CG2 C 13 21.747 0.400 . 2 . . . . A 9 VAL CG2 . 30873 1 53 . 1 . 1 10 10 GLY H H 1 7.906 0.020 . 1 . . . . A 10 GLY H . 30873 1 54 . 1 . 1 10 10 GLY HA2 H 1 3.588 0.020 . 2 . . . . A 10 GLY HA2 . 30873 1 55 . 1 . 1 10 10 GLY HA3 H 1 2.873 0.020 . 2 . . . . A 10 GLY HA3 . 30873 1 56 . 1 . 1 10 10 GLY CA C 13 46.653 0.400 . 1 . . . . A 10 GLY CA . 30873 1 57 . 1 . 1 11 11 GLU H H 1 8.172 0.020 . 1 . . . . A 11 GLU H . 30873 1 58 . 1 . 1 11 11 GLU HA H 1 4.659 0.020 . 1 . . . . A 11 GLU HA . 30873 1 59 . 1 . 1 11 11 GLU HB2 H 1 1.970 0.020 . 2 . . . . A 11 GLU HB2 . 30873 1 60 . 1 . 1 11 11 GLU HB3 H 1 1.832 0.020 . 2 . . . . A 11 GLU HB3 . 30873 1 61 . 1 . 1 11 11 GLU HG2 H 1 2.297 0.020 . 2 . . . . A 11 GLU HG2 . 30873 1 62 . 1 . 1 11 11 GLU HG3 H 1 2.214 0.020 . 2 . . . . A 11 GLU HG3 . 30873 1 63 . 1 . 1 11 11 GLU CG C 13 33.226 0.400 . 1 . . . . A 11 GLU CG . 30873 1 64 . 1 . 1 12 12 CYS H H 1 8.799 0.020 . 1 . . . . A 12 CYS H . 30873 1 65 . 1 . 1 12 12 CYS HA H 1 5.361 0.020 . 1 . . . . A 12 CYS HA . 30873 1 66 . 1 . 1 12 12 CYS HB2 H 1 3.010 0.020 . 2 . . . . A 12 CYS HB2 . 30873 1 67 . 1 . 1 12 12 CYS HB3 H 1 2.844 0.020 . 2 . . . . A 12 CYS HB3 . 30873 1 68 . 1 . 1 12 12 CYS CA C 13 55.271 0.400 . 1 . . . . A 12 CYS CA . 30873 1 69 . 1 . 1 12 12 CYS CB C 13 42.796 0.400 . 1 . . . . A 12 CYS CB . 30873 1 70 . 1 . 1 13 13 VAL H H 1 9.895 0.020 . 1 . . . . A 13 VAL H . 30873 1 71 . 1 . 1 13 13 VAL HA H 1 5.009 0.020 . 1 . . . . A 13 VAL HA . 30873 1 72 . 1 . 1 13 13 VAL HB H 1 2.308 0.020 . 1 . . . . A 13 VAL HB . 30873 1 73 . 1 . 1 13 13 VAL HG11 H 1 0.872 0.020 . 2 . . . . A 13 VAL HG11 . 30873 1 74 . 1 . 1 13 13 VAL HG12 H 1 0.872 0.020 . 2 . . . . A 13 VAL HG12 . 30873 1 75 . 1 . 1 13 13 VAL HG13 H 1 0.872 0.020 . 2 . . . . A 13 VAL HG13 . 30873 1 76 . 1 . 1 13 13 VAL HG21 H 1 0.872 0.020 . 2 . . . . A 13 VAL HG21 . 30873 1 77 . 1 . 1 13 13 VAL HG22 H 1 0.872 0.020 . 2 . . . . A 13 VAL HG22 . 30873 1 78 . 1 . 1 13 13 VAL HG23 H 1 0.872 0.020 . 2 . . . . A 13 VAL HG23 . 30873 1 79 . 1 . 1 13 13 VAL CG1 C 13 20.167 0.400 . 2 . . . . A 13 VAL CG1 . 30873 1 80 . 1 . 1 14 14 PRO HA H 1 4.540 0.020 . 1 . . . . A 14 PRO HA . 30873 1 81 . 1 . 1 14 14 PRO HB2 H 1 2.549 0.020 . 2 . . . . A 14 PRO HB2 . 30873 1 82 . 1 . 1 14 14 PRO HB3 H 1 1.972 0.020 . 2 . . . . A 14 PRO HB3 . 30873 1 83 . 1 . 1 14 14 PRO HG2 H 1 2.184 0.020 . 2 . . . . A 14 PRO HG2 . 30873 1 84 . 1 . 1 14 14 PRO HG3 H 1 2.309 0.020 . 2 . . . . A 14 PRO HG3 . 30873 1 85 . 1 . 1 14 14 PRO HD2 H 1 3.947 0.020 . 2 . . . . A 14 PRO HD2 . 30873 1 86 . 1 . 1 14 14 PRO HD3 H 1 3.633 0.020 . 2 . . . . A 14 PRO HD3 . 30873 1 87 . 1 . 1 14 14 PRO CA C 13 62.271 0.400 . 1 . . . . A 14 PRO CA . 30873 1 88 . 1 . 1 14 14 PRO CB C 13 31.816 0.400 . 1 . . . . A 14 PRO CB . 30873 1 89 . 1 . 1 15 15 PRO HA H 1 4.044 0.020 . 1 . . . . A 15 PRO HA . 30873 1 90 . 1 . 1 15 15 PRO HB2 H 1 2.390 0.020 . 2 . . . . A 15 PRO HB2 . 30873 1 91 . 1 . 1 15 15 PRO HD2 H 1 3.775 0.020 . 2 . . . . A 15 PRO HD2 . 30873 1 92 . 1 . 1 15 15 PRO HD3 H 1 3.775 0.020 . 2 . . . . A 15 PRO HD3 . 30873 1 93 . 1 . 1 15 15 PRO CA C 13 65.371 0.400 . 1 . . . . A 15 PRO CA . 30873 1 94 . 1 . 1 16 16 LYS H H 1 8.389 0.020 . 1 . . . . A 16 LYS H . 30873 1 95 . 1 . 1 16 16 LYS HA H 1 4.275 0.020 . 1 . . . . A 16 LYS HA . 30873 1 96 . 1 . 1 16 16 LYS HB2 H 1 1.914 0.020 . 2 . . . . A 16 LYS HB2 . 30873 1 97 . 1 . 1 16 16 LYS HB3 H 1 1.757 0.020 . 2 . . . . A 16 LYS HB3 . 30873 1 98 . 1 . 1 16 16 LYS HG2 H 1 1.433 0.020 . 2 . . . . A 16 LYS HG2 . 30873 1 99 . 1 . 1 16 16 LYS HG3 H 1 1.379 0.020 . 2 . . . . A 16 LYS HG3 . 30873 1 100 . 1 . 1 16 16 LYS HD2 H 1 1.648 0.020 . 2 . . . . A 16 LYS HD2 . 30873 1 101 . 1 . 1 16 16 LYS HD3 H 1 1.648 0.020 . 2 . . . . A 16 LYS HD3 . 30873 1 102 . 1 . 1 16 16 LYS HE2 H 1 2.962 0.020 . 2 . . . . A 16 LYS HE2 . 30873 1 103 . 1 . 1 16 16 LYS HE3 H 1 2.962 0.020 . 2 . . . . A 16 LYS HE3 . 30873 1 104 . 1 . 1 16 16 LYS HZ1 H 1 7.559 0.020 . 1 . . . . A 16 LYS HZ1 . 30873 1 105 . 1 . 1 16 16 LYS HZ2 H 1 7.559 0.020 . 1 . . . . A 16 LYS HZ2 . 30873 1 106 . 1 . 1 16 16 LYS HZ3 H 1 7.559 0.020 . 1 . . . . A 16 LYS HZ3 . 30873 1 107 . 1 . 1 16 16 LYS CA C 13 56.770 0.400 . 1 . . . . A 16 LYS CA . 30873 1 108 . 1 . 1 16 16 LYS CG C 13 25.587 0.400 . 1 . . . . A 16 LYS CG . 30873 1 109 . 1 . 1 16 16 LYS CD C 13 28.787 0.400 . 1 . . . . A 16 LYS CD . 30873 1 110 . 1 . 1 17 17 LEU H H 1 7.778 0.020 . 1 . . . . A 17 LEU H . 30873 1 111 . 1 . 1 17 17 LEU HA H 1 4.288 0.020 . 1 . . . . A 17 LEU HA . 30873 1 112 . 1 . 1 17 17 LEU HB2 H 1 1.612 0.020 . 2 . . . . A 17 LEU HB2 . 30873 1 113 . 1 . 1 17 17 LEU HB3 H 1 1.612 0.020 . 2 . . . . A 17 LEU HB3 . 30873 1 114 . 1 . 1 17 17 LEU HD11 H 1 0.953 0.020 . 2 . . . . A 17 LEU HD11 . 30873 1 115 . 1 . 1 17 17 LEU HD12 H 1 0.953 0.020 . 2 . . . . A 17 LEU HD12 . 30873 1 116 . 1 . 1 17 17 LEU HD13 H 1 0.953 0.020 . 2 . . . . A 17 LEU HD13 . 30873 1 117 . 1 . 1 17 17 LEU HD21 H 1 0.864 0.020 . 2 . . . . A 17 LEU HD21 . 30873 1 118 . 1 . 1 17 17 LEU HD22 H 1 0.864 0.020 . 2 . . . . A 17 LEU HD22 . 30873 1 119 . 1 . 1 17 17 LEU HD23 H 1 0.864 0.020 . 2 . . . . A 17 LEU HD23 . 30873 1 120 . 1 . 1 17 17 LEU CD1 C 13 24.841 0.400 . 2 . . . . A 17 LEU CD1 . 30873 1 121 . 1 . 1 17 17 LEU CD2 C 13 24.043 0.400 . 2 . . . . A 17 LEU CD2 . 30873 1 122 . 1 . 1 18 18 VAL H H 1 8.079 0.020 . 1 . . . . A 18 VAL H . 30873 1 123 . 1 . 1 18 18 VAL HA H 1 4.008 0.020 . 1 . . . . A 18 VAL HA . 30873 1 124 . 1 . 1 18 18 VAL HB H 1 1.939 0.020 . 1 . . . . A 18 VAL HB . 30873 1 125 . 1 . 1 18 18 VAL HG11 H 1 0.956 0.020 . 2 . . . . A 18 VAL HG11 . 30873 1 126 . 1 . 1 18 18 VAL HG12 H 1 0.956 0.020 . 2 . . . . A 18 VAL HG12 . 30873 1 127 . 1 . 1 18 18 VAL HG13 H 1 0.956 0.020 . 2 . . . . A 18 VAL HG13 . 30873 1 128 . 1 . 1 18 18 VAL HG21 H 1 0.956 0.020 . 2 . . . . A 18 VAL HG21 . 30873 1 129 . 1 . 1 18 18 VAL HG22 H 1 0.956 0.020 . 2 . . . . A 18 VAL HG22 . 30873 1 130 . 1 . 1 18 18 VAL HG23 H 1 0.956 0.020 . 2 . . . . A 18 VAL HG23 . 30873 1 131 . 1 . 1 18 18 VAL CA C 13 61.567 0.400 . 1 . . . . A 18 VAL CA . 30873 1 132 . 1 . 1 18 18 VAL CG1 C 13 20.950 0.400 . 2 . . . . A 18 VAL CG1 . 30873 1 133 . 1 . 1 19 19 CYS H H 1 8.786 0.020 . 1 . . . . A 19 CYS H . 30873 1 134 . 1 . 1 19 19 CYS HA H 1 4.403 0.020 . 1 . . . . A 19 CYS HA . 30873 1 135 . 1 . 1 19 19 CYS HB2 H 1 3.310 0.020 . 2 . . . . A 19 CYS HB2 . 30873 1 136 . 1 . 1 19 19 CYS HB3 H 1 2.371 0.020 . 2 . . . . A 19 CYS HB3 . 30873 1 137 . 1 . 1 19 19 CYS CA C 13 54.141 0.400 . 1 . . . . A 19 CYS CA . 30873 1 138 . 1 . 1 20 20 ARG H H 1 8.729 0.020 . 1 . . . . A 20 ARG H . 30873 1 139 . 1 . 1 20 20 ARG HA H 1 4.533 0.020 . 1 . . . . A 20 ARG HA . 30873 1 140 . 1 . 1 20 20 ARG HB2 H 1 1.792 0.020 . 2 . . . . A 20 ARG HB2 . 30873 1 141 . 1 . 1 20 20 ARG HB3 H 1 1.792 0.020 . 2 . . . . A 20 ARG HB3 . 30873 1 142 . 1 . 1 20 20 ARG HD2 H 1 3.256 0.020 . 2 . . . . A 20 ARG HD2 . 30873 1 143 . 1 . 1 20 20 ARG HD3 H 1 3.256 0.020 . 2 . . . . A 20 ARG HD3 . 30873 1 144 . 1 . 1 20 20 ARG HE H 1 7.351 0.020 . 1 . . . . A 20 ARG HE . 30873 1 145 . 1 . 1 20 20 ARG CA C 13 54.171 0.400 . 1 . . . . A 20 ARG CA . 30873 1 146 . 1 . 1 20 20 ARG CD C 13 43.546 0.400 . 1 . . . . A 20 ARG CD . 30873 1 147 . 1 . 1 21 21 PRO HA H 1 4.681 0.020 . 1 . . . . A 21 PRO HA . 30873 1 148 . 1 . 1 21 21 PRO HB2 H 1 2.447 0.020 . 2 . . . . A 21 PRO HB2 . 30873 1 149 . 1 . 1 21 21 PRO HB3 H 1 1.869 0.020 . 2 . . . . A 21 PRO HB3 . 30873 1 150 . 1 . 1 21 21 PRO HG2 H 1 2.188 0.020 . 2 . . . . A 21 PRO HG2 . 30873 1 151 . 1 . 1 21 21 PRO HG3 H 1 2.085 0.020 . 2 . . . . A 21 PRO HG3 . 30873 1 152 . 1 . 1 21 21 PRO HD2 H 1 4.163 0.020 . 2 . . . . A 21 PRO HD2 . 30873 1 153 . 1 . 1 21 21 PRO HD3 H 1 3.664 0.020 . 2 . . . . A 21 PRO HD3 . 30873 1 154 . 1 . 1 21 21 PRO CG C 13 27.947 0.400 . 1 . . . . A 21 PRO CG . 30873 1 155 . 1 . 1 21 21 PRO CD C 13 51.287 0.400 . 1 . . . . A 21 PRO CD . 30873 1 156 . 1 . 1 22 22 PRO HA H 1 4.748 0.020 . 1 . . . . A 22 PRO HA . 30873 1 157 . 1 . 1 22 22 PRO HB2 H 1 2.503 0.020 . 2 . . . . A 22 PRO HB2 . 30873 1 158 . 1 . 1 22 22 PRO HD2 H 1 3.557 0.020 . 2 . . . . A 22 PRO HD2 . 30873 1 159 . 1 . 1 22 22 PRO HD3 H 1 3.602 0.020 . 2 . . . . A 22 PRO HD3 . 30873 1 160 . 1 . 1 23 23 THR H H 1 8.956 0.020 . 1 . . . . A 23 THR H . 30873 1 161 . 1 . 1 23 23 THR HA H 1 5.143 0.020 . 1 . . . . A 23 THR HA . 30873 1 162 . 1 . 1 23 23 THR HB H 1 3.632 0.020 . 1 . . . . A 23 THR HB . 30873 1 163 . 1 . 1 23 23 THR HG21 H 1 1.042 0.020 . 1 . . . . A 23 THR HG21 . 30873 1 164 . 1 . 1 23 23 THR HG22 H 1 1.042 0.020 . 1 . . . . A 23 THR HG22 . 30873 1 165 . 1 . 1 23 23 THR HG23 H 1 1.042 0.020 . 1 . . . . A 23 THR HG23 . 30873 1 166 . 1 . 1 24 24 HIS H H 1 8.318 0.020 . 1 . . . . A 24 HIS H . 30873 1 167 . 1 . 1 24 24 HIS HA H 1 4.918 0.020 . 1 . . . . A 24 HIS HA . 30873 1 168 . 1 . 1 24 24 HIS HB2 H 1 3.210 0.020 . 2 . . . . A 24 HIS HB2 . 30873 1 169 . 1 . 1 24 24 HIS HB3 H 1 3.210 0.020 . 2 . . . . A 24 HIS HB3 . 30873 1 170 . 1 . 1 24 24 HIS HD2 H 1 7.175 0.020 . 1 . . . . A 24 HIS HD2 . 30873 1 171 . 1 . 1 24 24 HIS HE1 H 1 8.634 0.020 . 1 . . . . A 24 HIS HE1 . 30873 1 172 . 1 . 1 24 24 HIS CD2 C 13 120.758 0.400 . 1 . . . . A 24 HIS CD2 . 30873 1 173 . 1 . 1 25 25 GLU H H 1 9.222 0.020 . 1 . . . . A 25 GLU H . 30873 1 174 . 1 . 1 25 25 GLU HA H 1 4.546 0.020 . 1 . . . . A 25 GLU HA . 30873 1 175 . 1 . 1 25 25 GLU HB2 H 1 2.057 0.020 . 2 . . . . A 25 GLU HB2 . 30873 1 176 . 1 . 1 25 25 GLU HB3 H 1 2.057 0.020 . 2 . . . . A 25 GLU HB3 . 30873 1 177 . 1 . 1 25 25 GLU HG2 H 1 2.264 0.020 . 2 . . . . A 25 GLU HG2 . 30873 1 178 . 1 . 1 25 25 GLU HG3 H 1 2.264 0.020 . 2 . . . . A 25 GLU HG3 . 30873 1 179 . 1 . 1 25 25 GLU CA C 13 58.658 0.400 . 1 . . . . A 25 GLU CA . 30873 1 180 . 1 . 1 25 25 GLU CG C 13 37.293 0.400 . 1 . . . . A 25 GLU CG . 30873 1 181 . 1 . 1 26 26 CYS H H 1 8.999 0.020 . 1 . . . . A 26 CYS H . 30873 1 182 . 1 . 1 26 26 CYS HA H 1 5.241 0.020 . 1 . . . . A 26 CYS HA . 30873 1 183 . 1 . 1 26 26 CYS HB2 H 1 3.369 0.020 . 2 . . . . A 26 CYS HB2 . 30873 1 184 . 1 . 1 26 26 CYS HB3 H 1 2.915 0.020 . 2 . . . . A 26 CYS HB3 . 30873 1 185 . 1 . 1 26 26 CYS CA C 13 54.438 0.400 . 1 . . . . A 26 CYS CA . 30873 1 186 . 1 . 1 27 27 LEU H H 1 8.656 0.020 . 1 . . . . A 27 LEU H . 30873 1 187 . 1 . 1 27 27 LEU HA H 1 4.400 0.020 . 1 . . . . A 27 LEU HA . 30873 1 188 . 1 . 1 27 27 LEU HB2 H 1 1.575 0.020 . 2 . . . . A 27 LEU HB2 . 30873 1 189 . 1 . 1 27 27 LEU HB3 H 1 1.482 0.020 . 2 . . . . A 27 LEU HB3 . 30873 1 190 . 1 . 1 27 27 LEU HG H 1 1.716 0.020 . 1 . . . . A 27 LEU HG . 30873 1 191 . 1 . 1 27 27 LEU HD11 H 1 0.897 0.020 . 2 . . . . A 27 LEU HD11 . 30873 1 192 . 1 . 1 27 27 LEU HD12 H 1 0.897 0.020 . 2 . . . . A 27 LEU HD12 . 30873 1 193 . 1 . 1 27 27 LEU HD13 H 1 0.897 0.020 . 2 . . . . A 27 LEU HD13 . 30873 1 194 . 1 . 1 27 27 LEU HD21 H 1 0.897 0.020 . 2 . . . . A 27 LEU HD21 . 30873 1 195 . 1 . 1 27 27 LEU HD22 H 1 0.897 0.020 . 2 . . . . A 27 LEU HD22 . 30873 1 196 . 1 . 1 27 27 LEU HD23 H 1 0.897 0.020 . 2 . . . . A 27 LEU HD23 . 30873 1 197 . 1 . 1 27 27 LEU CG C 13 27.228 0.400 . 1 . . . . A 27 LEU CG . 30873 1 198 . 1 . 1 28 28 HIS H H 1 8.505 0.020 . 1 . . . . A 28 HIS H . 30873 1 199 . 1 . 1 28 28 HIS HA H 1 4.396 0.020 . 1 . . . . A 28 HIS HA . 30873 1 200 . 1 . 1 28 28 HIS HB2 H 1 3.072 0.020 . 2 . . . . A 28 HIS HB2 . 30873 1 201 . 1 . 1 28 28 HIS HB3 H 1 2.985 0.020 . 2 . . . . A 28 HIS HB3 . 30873 1 202 . 1 . 1 28 28 HIS HD2 H 1 6.701 0.020 . 1 . . . . A 28 HIS HD2 . 30873 1 203 . 1 . 1 28 28 HIS HE1 H 1 8.513 0.020 . 1 . . . . A 28 HIS HE1 . 30873 1 204 . 1 . 1 28 28 HIS CA C 13 56.650 0.400 . 1 . . . . A 28 HIS CA . 30873 1 205 . 1 . 1 28 28 HIS CB C 13 27.951 0.400 . 1 . . . . A 28 HIS CB . 30873 1 206 . 1 . 1 29 29 PHE H H 1 7.441 0.020 . 1 . . . . A 29 PHE H . 30873 1 207 . 1 . 1 29 29 PHE HA H 1 5.035 0.020 . 1 . . . . A 29 PHE HA . 30873 1 208 . 1 . 1 29 29 PHE HB2 H 1 2.494 0.020 . 2 . . . . A 29 PHE HB2 . 30873 1 209 . 1 . 1 29 29 PHE HB3 H 1 3.330 0.020 . 2 . . . . A 29 PHE HB3 . 30873 1 210 . 1 . 1 29 29 PHE HD1 H 1 7.159 0.020 . 1 . . . . A 29 PHE HD1 . 30873 1 211 . 1 . 1 29 29 PHE HD2 H 1 7.159 0.020 . 1 . . . . A 29 PHE HD2 . 30873 1 212 . 1 . 1 29 29 PHE HE1 H 1 6.726 0.020 . 1 . . . . A 29 PHE HE1 . 30873 1 213 . 1 . 1 29 29 PHE HE2 H 1 6.726 0.020 . 1 . . . . A 29 PHE HE2 . 30873 1 214 . 1 . 1 30 30 PRO HA H 1 4.386 0.020 . 1 . . . . A 30 PRO HA . 30873 1 215 . 1 . 1 30 30 PRO HB2 H 1 2.315 0.020 . 2 . . . . A 30 PRO HB2 . 30873 1 216 . 1 . 1 30 30 PRO HD2 H 1 3.889 0.020 . 2 . . . . A 30 PRO HD2 . 30873 1 217 . 1 . 1 30 30 PRO HD3 H 1 3.863 0.020 . 2 . . . . A 30 PRO HD3 . 30873 1 218 . 1 . 1 30 30 PRO CA C 13 63.834 0.400 . 1 . . . . A 30 PRO CA . 30873 1 219 . 1 . 1 31 31 CYS H H 1 8.460 0.020 . 1 . . . . A 31 CYS H . 30873 1 220 . 1 . 1 31 31 CYS HA H 1 4.829 0.020 . 1 . . . . A 31 CYS HA . 30873 1 221 . 1 . 1 31 31 CYS HB2 H 1 2.838 0.020 . 2 . . . . A 31 CYS HB2 . 30873 1 222 . 1 . 1 31 31 CYS HB3 H 1 2.704 0.020 . 2 . . . . A 31 CYS HB3 . 30873 1 223 . 1 . 1 32 32 PRO HA H 1 4.497 0.020 . 1 . . . . A 32 PRO HA . 30873 1 224 . 1 . 1 32 32 PRO HB2 H 1 2.301 0.020 . 2 . . . . A 32 PRO HB2 . 30873 1 225 . 1 . 1 32 32 PRO HD2 H 1 3.846 0.020 . 2 . . . . A 32 PRO HD2 . 30873 1 226 . 1 . 1 32 32 PRO HD3 H 1 3.705 0.020 . 2 . . . . A 32 PRO HD3 . 30873 1 227 . 1 . 1 32 32 PRO CA C 13 62.405 0.400 . 1 . . . . A 32 PRO CA . 30873 1 228 . 1 . 1 32 32 PRO CD C 13 51.338 0.400 . 1 . . . . A 32 PRO CD . 30873 1 229 . 1 . 1 33 33 GLY H H 1 8.442 0.020 . 1 . . . . A 33 GLY H . 30873 1 230 . 1 . 1 33 33 GLY HA2 H 1 3.719 0.020 . 2 . . . . A 33 GLY HA2 . 30873 1 231 . 1 . 1 33 33 GLY HA3 H 1 3.584 0.020 . 2 . . . . A 33 GLY HA3 . 30873 1 232 . 1 . 1 34 34 TYR H H 1 8.585 0.020 . 1 . . . . A 34 TYR H . 30873 1 233 . 1 . 1 34 34 TYR HA H 1 4.648 0.020 . 1 . . . . A 34 TYR HA . 30873 1 234 . 1 . 1 34 34 TYR HB2 H 1 3.284 0.020 . 2 . . . . A 34 TYR HB2 . 30873 1 235 . 1 . 1 34 34 TYR HB3 H 1 2.947 0.020 . 2 . . . . A 34 TYR HB3 . 30873 1 236 . 1 . 1 34 34 TYR HD1 H 1 7.129 0.020 . 1 . . . . A 34 TYR HD1 . 30873 1 237 . 1 . 1 34 34 TYR HD2 H 1 7.129 0.020 . 1 . . . . A 34 TYR HD2 . 30873 1 238 . 1 . 1 34 34 TYR HE1 H 1 6.851 0.020 . 1 . . . . A 34 TYR HE1 . 30873 1 239 . 1 . 1 34 34 TYR HE2 H 1 6.851 0.020 . 1 . . . . A 34 TYR HE2 . 30873 1 240 . 1 . 1 35 35 LEU H H 1 7.287 0.020 . 1 . . . . A 35 LEU H . 30873 1 241 . 1 . 1 35 35 LEU HA H 1 4.305 0.020 . 1 . . . . A 35 LEU HA . 30873 1 242 . 1 . 1 35 35 LEU HB2 H 1 1.725 0.020 . 2 . . . . A 35 LEU HB2 . 30873 1 243 . 1 . 1 35 35 LEU HB3 H 1 1.725 0.020 . 2 . . . . A 35 LEU HB3 . 30873 1 244 . 1 . 1 35 35 LEU HG H 1 1.402 0.020 . 1 . . . . A 35 LEU HG . 30873 1 245 . 1 . 1 35 35 LEU HD11 H 1 0.692 0.020 . 2 . . . . A 35 LEU HD11 . 30873 1 246 . 1 . 1 35 35 LEU HD12 H 1 0.692 0.020 . 2 . . . . A 35 LEU HD12 . 30873 1 247 . 1 . 1 35 35 LEU HD13 H 1 0.692 0.020 . 2 . . . . A 35 LEU HD13 . 30873 1 248 . 1 . 1 35 35 LEU HD21 H 1 0.825 0.020 . 2 . . . . A 35 LEU HD21 . 30873 1 249 . 1 . 1 35 35 LEU HD22 H 1 0.825 0.020 . 2 . . . . A 35 LEU HD22 . 30873 1 250 . 1 . 1 35 35 LEU HD23 H 1 0.825 0.020 . 2 . . . . A 35 LEU HD23 . 30873 1 251 . 1 . 1 36 36 LYS H H 1 9.363 0.020 . 1 . . . . A 36 LYS H . 30873 1 252 . 1 . 1 36 36 LYS HA H 1 4.812 0.020 . 1 . . . . A 36 LYS HA . 30873 1 253 . 1 . 1 36 36 LYS HB2 H 1 1.676 0.020 . 2 . . . . A 36 LYS HB2 . 30873 1 254 . 1 . 1 36 36 LYS HB3 H 1 1.565 0.020 . 2 . . . . A 36 LYS HB3 . 30873 1 255 . 1 . 1 36 36 LYS HG2 H 1 1.252 0.020 . 2 . . . . A 36 LYS HG2 . 30873 1 256 . 1 . 1 36 36 LYS HG3 H 1 1.158 0.020 . 2 . . . . A 36 LYS HG3 . 30873 1 257 . 1 . 1 36 36 LYS HE2 H 1 2.667 0.020 . 2 . . . . A 36 LYS HE2 . 30873 1 258 . 1 . 1 36 36 LYS HE3 H 1 2.667 0.020 . 2 . . . . A 36 LYS HE3 . 30873 1 259 . 1 . 1 36 36 LYS HZ1 H 1 7.257 0.020 . 1 . . . . A 36 LYS HZ1 . 30873 1 260 . 1 . 1 36 36 LYS HZ2 H 1 7.257 0.020 . 1 . . . . A 36 LYS HZ2 . 30873 1 261 . 1 . 1 36 36 LYS HZ3 H 1 7.257 0.020 . 1 . . . . A 36 LYS HZ3 . 30873 1 262 . 1 . 1 36 36 LYS CB C 13 36.594 0.400 . 1 . . . . A 36 LYS CB . 30873 1 263 . 1 . 1 36 36 LYS CG C 13 24.058 0.400 . 1 . . . . A 36 LYS CG . 30873 1 264 . 1 . 1 37 37 CYS H H 1 8.901 0.020 . 1 . . . . A 37 CYS H . 30873 1 265 . 1 . 1 37 37 CYS HA H 1 4.687 0.020 . 1 . . . . A 37 CYS HA . 30873 1 266 . 1 . 1 37 37 CYS HB2 H 1 3.699 0.020 . 2 . . . . A 37 CYS HB2 . 30873 1 267 . 1 . 1 37 37 CYS HB3 H 1 3.169 0.020 . 2 . . . . A 37 CYS HB3 . 30873 1 268 . 1 . 1 38 38 CYS H H 1 9.115 0.020 . 1 . . . . A 38 CYS H . 30873 1 269 . 1 . 1 38 38 CYS HA H 1 4.842 0.020 . 1 . . . . A 38 CYS HA . 30873 1 270 . 1 . 1 38 38 CYS HB2 H 1 2.887 0.020 . 2 . . . . A 38 CYS HB2 . 30873 1 271 . 1 . 1 38 38 CYS HB3 H 1 2.691 0.020 . 2 . . . . A 38 CYS HB3 . 30873 1 272 . 1 . 1 39 39 CYS H H 1 8.843 0.020 . 1 . . . . A 39 CYS H . 30873 1 273 . 1 . 1 39 39 CYS HA H 1 4.657 0.020 . 1 . . . . A 39 CYS HA . 30873 1 274 . 1 . 1 39 39 CYS HB2 H 1 2.611 0.020 . 2 . . . . A 39 CYS HB2 . 30873 1 275 . 1 . 1 39 39 CYS HB3 H 1 2.310 0.020 . 2 . . . . A 39 CYS HB3 . 30873 1 276 . 1 . 1 40 40 TYR H H 1 7.856 0.020 . 1 . . . . A 40 TYR H . 30873 1 277 . 1 . 1 40 40 TYR HA H 1 4.495 0.020 . 1 . . . . A 40 TYR HA . 30873 1 278 . 1 . 1 40 40 TYR HB2 H 1 3.342 0.020 . 2 . . . . A 40 TYR HB2 . 30873 1 279 . 1 . 1 40 40 TYR HB3 H 1 2.496 0.020 . 2 . . . . A 40 TYR HB3 . 30873 1 280 . 1 . 1 40 40 TYR HD1 H 1 6.823 0.020 . 1 . . . . A 40 TYR HD1 . 30873 1 281 . 1 . 1 40 40 TYR HD2 H 1 6.823 0.020 . 1 . . . . A 40 TYR HD2 . 30873 1 282 . 1 . 1 40 40 TYR HE1 H 1 6.727 0.020 . 1 . . . . A 40 TYR HE1 . 30873 1 283 . 1 . 1 40 40 TYR HE2 H 1 6.727 0.020 . 1 . . . . A 40 TYR HE2 . 30873 1 284 . 1 . 1 40 40 TYR CD2 C 13 132.385 0.400 . 3 . . . . A 40 TYR CD2 . 30873 1 285 . 1 . 1 41 41 PRO HA H 1 4.441 0.020 . 1 . . . . A 41 PRO HA . 30873 1 286 . 1 . 1 41 41 PRO HB2 H 1 2.358 0.020 . 2 . . . . A 41 PRO HB2 . 30873 1 287 . 1 . 1 41 41 PRO HG2 H 1 2.101 0.020 . 2 . . . . A 41 PRO HG2 . 30873 1 288 . 1 . 1 41 41 PRO HG3 H 1 2.069 0.020 . 2 . . . . A 41 PRO HG3 . 30873 1 289 . 1 . 1 41 41 PRO HD2 H 1 3.533 0.020 . 2 . . . . A 41 PRO HD2 . 30873 1 290 . 1 . 1 41 41 PRO HD3 H 1 3.911 0.020 . 2 . . . . A 41 PRO HD3 . 30873 1 291 . 1 . 1 41 41 PRO CA C 13 64.561 0.400 . 1 . . . . A 41 PRO CA . 30873 1 292 . 1 . 1 41 41 PRO CG C 13 27.964 0.400 . 1 . . . . A 41 PRO CG . 30873 1 293 . 1 . 1 41 41 PRO CD C 13 49.815 0.400 . 1 . . . . A 41 PRO CD . 30873 1 stop_ save_