data_18784 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18784 _Entry.Title ; SOLUTION NMR STRUCTURE OF ASTEROPSIN C FROM A MARINE SPONGE ASTEROPUS SP. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-10-12 _Entry.Accession_date 2012-10-12 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Huayue Li . . . 18784 2 John Bowling . J. . 18784 3 Mark Hamann . T. . 18784 4 Jee Jung . H. . 18784 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18784 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID KNOTTIN . 18784 SPONGE . 18784 TOXIN . 18784 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18784 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 114 18784 '1H chemical shifts' 222 18784 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 . . 2014-02-17 2012-10-12 update BMRB 'update entry citation' 18784 1 . . 2013-10-21 2012-10-12 original author 'original release' 18784 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18784 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23225198 _Citation.Full_citation . _Citation.Title 'Sequence-specific backbone (1)H, (13)C and (15)N assignments of the catalytic domain of the Escherichia coli protein tyrosine kinase, Wzc.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2012 _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.Entry_ID _Citation_author.Citation_ID 1 Deniz Temel . B. . 18784 1 2 Kaushik Dutta . . . 18784 1 3 Ranajeet Ghose . . . 18784 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18784 _Assembly.ID 1 _Assembly.Name ABU8-3 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 ABU8-3 1 $ABU8-3 A . yes native no no . . . 18784 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_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_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 ABU8-3 1 CYS 3 3 SG . 1 ABU8-3 1 CYS 18 18 SG . ABU8-3 3 CYS SG . ABU8-3 3 CYS SG 18784 1 2 disulfide single . 1 ABU8-3 1 CYS 10 10 SG . 1 ABU8-3 1 CYS 23 23 SG . ABU8-3 10 CYS SG . ABU8-3 23 CYS SG 18784 1 3 disulfide single . 1 ABU8-3 1 CYS 17 17 SG . 1 ABU8-3 1 CYS 32 32 SG . ABU8-3 17 CYS SG . ABU8-3 32 CYS SG 18784 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ABU8-3 _Entity.Sf_category entity _Entity.Sf_framecode ABU8-3 _Entity.Entry_ID 18784 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ABU8-3 _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 ; XDCPGEGEQCDVEFNPCCPP LTCIPGDPYGICYII ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 35 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3773.257 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 18965 . Asteropsin_E . . . . . 94.29 33 100.00 100.00 4.80e-13 . . . . 18784 1 2 no PDB 2LZY . "Solution Nmr Structure Of Asteropsin C From A Marine Sponge Asteropus Sp" . . . . . 97.14 35 100.00 100.00 8.25e-14 . . . . 18784 1 3 no PDB 2M3J . "Solution Structure Of Marine Sponge-derived Asteropsin E Which Is Highly Resistant To Gastrointestinal Proteases" . . . . . 94.29 33 100.00 100.00 4.80e-13 . . . . 18784 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 PCA . 18784 1 2 2 ASP . 18784 1 3 3 CYS . 18784 1 4 4 PRO . 18784 1 5 5 GLY . 18784 1 6 6 GLU . 18784 1 7 7 GLY . 18784 1 8 8 GLU . 18784 1 9 9 GLN . 18784 1 10 10 CYS . 18784 1 11 11 ASP . 18784 1 12 12 VAL . 18784 1 13 13 GLU . 18784 1 14 14 PHE . 18784 1 15 15 ASN . 18784 1 16 16 PRO . 18784 1 17 17 CYS . 18784 1 18 18 CYS . 18784 1 19 19 PRO . 18784 1 20 20 PRO . 18784 1 21 21 LEU . 18784 1 22 22 THR . 18784 1 23 23 CYS . 18784 1 24 24 ILE . 18784 1 25 25 PRO . 18784 1 26 26 GLY . 18784 1 27 27 ASP . 18784 1 28 28 PRO . 18784 1 29 29 TYR . 18784 1 30 30 GLY . 18784 1 31 31 ILE . 18784 1 32 32 CYS . 18784 1 33 33 TYR . 18784 1 34 34 ILE . 18784 1 35 35 ILE . 18784 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 18784 1 . ASP 2 2 18784 1 . CYS 3 3 18784 1 . PRO 4 4 18784 1 . GLY 5 5 18784 1 . GLU 6 6 18784 1 . GLY 7 7 18784 1 . GLU 8 8 18784 1 . GLN 9 9 18784 1 . CYS 10 10 18784 1 . ASP 11 11 18784 1 . VAL 12 12 18784 1 . GLU 13 13 18784 1 . PHE 14 14 18784 1 . ASN 15 15 18784 1 . PRO 16 16 18784 1 . CYS 17 17 18784 1 . CYS 18 18 18784 1 . PRO 19 19 18784 1 . PRO 20 20 18784 1 . LEU 21 21 18784 1 . THR 22 22 18784 1 . CYS 23 23 18784 1 . ILE 24 24 18784 1 . PRO 25 25 18784 1 . GLY 26 26 18784 1 . ASP 27 27 18784 1 . PRO 28 28 18784 1 . TYR 29 29 18784 1 . GLY 30 30 18784 1 . ILE 31 31 18784 1 . CYS 32 32 18784 1 . TYR 33 33 18784 1 . ILE 34 34 18784 1 . ILE 35 35 18784 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 18784 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $ABU8-3 . 350938 organism . 'Asteropus sp.' Sponges . . Eukaryota Metazoa Asteropus sp. . . . . . . . . . . . . . . . . . . . . . 18784 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 18784 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $ABU8-3 . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18784 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 18784 _Chem_comp.ID PCA _Chem_comp.Provenance PDB _Chem_comp.Name 'PYROGLUTAMIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PCA _Chem_comp.PDB_code PCA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces PCC _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code PCA _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID GLU _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _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 18784 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18784 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 18784 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 18784 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 18784 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 18784 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 18784 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 18784 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 18784 PCA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 38.821 . 57.719 . 67.990 . 0.713 0.531 -0.633 1 . 18784 PCA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 18784 PCA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 18784 PCA CG CG CG CG . C . . N 0 . . . 1 no no . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 18784 PCA CD CD CD CD . C . . N 0 . . . 1 no no . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 18784 PCA OE OE OE OE . O . . N 0 . . . 1 no no . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 18784 PCA C C C C . C . . N 0 . . . 1 no no . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 18784 PCA O O O O . O . . N 0 . . . 1 no no . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 18784 PCA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 18784 PCA H H H HN . H . . N 0 . . . 1 no no . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 18784 PCA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 18784 PCA HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 18784 PCA HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 18784 PCA HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 18784 PCA HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 18784 PCA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 18784 PCA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 18784 PCA 2 . SING N CD no N 2 . 18784 PCA 3 . SING N H no N 3 . 18784 PCA 4 . SING CA CB no N 4 . 18784 PCA 5 . SING CA C no N 5 . 18784 PCA 6 . SING CA HA no N 6 . 18784 PCA 7 . SING CB CG no N 7 . 18784 PCA 8 . SING CB HB2 no N 8 . 18784 PCA 9 . SING CB HB3 no N 9 . 18784 PCA 10 . SING CG CD no N 10 . 18784 PCA 11 . SING CG HG2 no N 11 . 18784 PCA 12 . SING CG HG3 no N 12 . 18784 PCA 13 . DOUB CD OE no N 13 . 18784 PCA 14 . DOUB C O no N 14 . 18784 PCA 15 . SING C OXT no N 15 . 18784 PCA 16 . SING OXT HXT no N 16 . 18784 PCA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18784 _Sample.ID 1 _Sample.Type 'lyophilized powder' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system CD3OH _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 ABU8-3 'natural abundance' . . 1 $ABU8-3 . . 10 . . mM . . . . 18784 1 2 CD3OH 'natural abundance' . . . . . . 100 . . % . . . . 18784 1 stop_ save_ ####################### # Sample conditions # ####################### save_ABU8-3_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode ABU8-3_conditions_1 _Sample_condition_list.Entry_ID 18784 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 . pH 18784 1 pressure 1 . atm 18784 1 temperature 298 . K 18784 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18784 _Software.ID 1 _Software.Name CNS _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 18784 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18784 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18784 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18784 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 18784 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 900 . . . 18784 1 2 spectrometer_2 Varian INOVA . 500 . . . 18784 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 18784 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $ABU8-3_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18784 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $ABU8-3_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18784 1 3 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $ABU8-3_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18784 1 4 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $ABU8-3_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18784 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $ABU8-3_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18784 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18784 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18784 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18784 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18784 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $ABU8-3_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D DQF-COSY' . . . 18784 1 2 '2D 1H-1H TOCSY' . . . 18784 1 3 '2D 1H-13C HSQC aliphatic' . . . 18784 1 4 '2D 1H-13C HSQC aromatic' . . . 18784 1 5 '2D 1H-1H NOESY' . . . 18784 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 PCA CA C 13 56.753 0.000 . 1 . . . A 1 PCA CA . 18784 1 2 . 1 1 1 1 PCA CB C 13 29.440 0.001 . 1 . . . A 1 PCA CB . 18784 1 3 . 1 1 1 1 PCA CG C 13 32.937 0.000 . 1 . . . A 1 PCA CG . 18784 1 4 . 1 1 1 1 PCA H H 1 7.675 0.003 . 1 . . . A 1 PCA H1 . 18784 1 5 . 1 1 1 1 PCA HA H 1 4.256 0.002 . 1 . . . A 1 PCA HA . 18784 1 6 . 1 1 1 1 PCA HB2 H 1 1.763 0.002 . 2 . . . A 1 PCA HB2 . 18784 1 7 . 1 1 1 1 PCA HB3 H 1 1.713 0.002 . 2 . . . A 1 PCA HB3 . 18784 1 8 . 1 1 1 1 PCA HG2 H 1 2.048 0.001 . 2 . . . A 1 PCA HG2 . 18784 1 9 . 1 1 1 1 PCA HG3 H 1 1.957 0.003 . 2 . . . A 1 PCA HG3 . 18784 1 10 . 1 1 2 2 ASP H H 1 8.580 0.002 . 1 . . . A 2 ASP H . 18784 1 11 . 1 1 2 2 ASP HA H 1 4.820 0.003 . 1 . . . A 2 ASP HA . 18784 1 12 . 1 1 2 2 ASP HB2 H 1 2.720 0.003 . 2 . . . A 2 ASP HB2 . 18784 1 13 . 1 1 2 2 ASP HB3 H 1 2.881 0.004 . 2 . . . A 2 ASP HB3 . 18784 1 14 . 1 1 2 2 ASP CA C 13 52.892 0.000 . 1 . . . A 2 ASP CA . 18784 1 15 . 1 1 2 2 ASP CB C 13 37.903 0.000 . 1 . . . A 2 ASP CB . 18784 1 16 . 1 1 3 3 CYS H H 1 7.856 0.001 . 1 . . . A 3 CYS H . 18784 1 17 . 1 1 3 3 CYS HA H 1 5.001 0.003 . 1 . . . A 3 CYS HA . 18784 1 18 . 1 1 3 3 CYS HB2 H 1 3.388 0.002 . 2 . . . A 3 CYS HB2 . 18784 1 19 . 1 1 3 3 CYS HB3 H 1 3.183 0.002 . 2 . . . A 3 CYS HB3 . 18784 1 20 . 1 1 3 3 CYS CA C 13 52.412 0.000 . 1 . . . A 3 CYS CA . 18784 1 21 . 1 1 3 3 CYS CB C 13 42.621 0.001 . 1 . . . A 3 CYS CB . 18784 1 22 . 1 1 4 4 PRO HA H 1 4.509 0.002 . 1 . . . A 4 PRO HA . 18784 1 23 . 1 1 4 4 PRO HB2 H 1 2.218 0.003 . 1 . . . A 4 PRO HB2 . 18784 1 24 . 1 1 4 4 PRO HB3 H 1 2.218 0.003 . 1 . . . A 4 PRO HB3 . 18784 1 25 . 1 1 4 4 PRO HG2 H 1 2.060 0.004 . 2 . . . A 4 PRO HG2 . 18784 1 26 . 1 1 4 4 PRO HG3 H 1 2.126 0.002 . 2 . . . A 4 PRO HG3 . 18784 1 27 . 1 1 4 4 PRO HD2 H 1 3.589 0.003 . 2 . . . A 4 PRO HD2 . 18784 1 28 . 1 1 4 4 PRO HD3 H 1 4.127 0.003 . 2 . . . A 4 PRO HD3 . 18784 1 29 . 1 1 4 4 PRO CA C 13 63.067 0.000 . 1 . . . A 4 PRO CA . 18784 1 30 . 1 1 4 4 PRO CB C 13 32.809 0.000 . 1 . . . A 4 PRO CB . 18784 1 31 . 1 1 4 4 PRO CG C 13 28.456 0.000 . 1 . . . A 4 PRO CG . 18784 1 32 . 1 1 4 4 PRO CD C 13 50.801 0.003 . 1 . . . A 4 PRO CD . 18784 1 33 . 1 1 5 5 GLY H H 1 7.965 0.002 . 1 . . . A 5 GLY H . 18784 1 34 . 1 1 5 5 GLY HA2 H 1 3.393 0.003 . 2 . . . A 5 GLY HA2 . 18784 1 35 . 1 1 5 5 GLY HA3 H 1 4.301 0.002 . 2 . . . A 5 GLY HA3 . 18784 1 36 . 1 1 5 5 GLY CA C 13 42.323 0.000 . 1 . . . A 5 GLY CA . 18784 1 37 . 1 1 6 6 GLU H H 1 8.365 0.001 . 1 . . . A 6 GLU H . 18784 1 38 . 1 1 6 6 GLU HA H 1 3.696 0.002 . 1 . . . A 6 GLU HA . 18784 1 39 . 1 1 6 6 GLU HB2 H 1 1.931 0.003 . 1 . . . A 6 GLU HB2 . 18784 1 40 . 1 1 6 6 GLU HB3 H 1 1.931 0.003 . 1 . . . A 6 GLU HB3 . 18784 1 41 . 1 1 6 6 GLU HG2 H 1 2.375 0.003 . 2 . . . A 6 GLU HG2 . 18784 1 42 . 1 1 6 6 GLU HG3 H 1 2.429 0.002 . 2 . . . A 6 GLU HG3 . 18784 1 43 . 1 1 6 6 GLU CA C 13 57.573 0.000 . 1 . . . A 6 GLU CA . 18784 1 44 . 1 1 6 6 GLU CB C 13 28.487 0.000 . 1 . . . A 6 GLU CB . 18784 1 45 . 1 1 6 6 GLU CG C 13 32.390 0.000 . 1 . . . A 6 GLU CG . 18784 1 46 . 1 1 7 7 GLY H H 1 9.294 0.001 . 1 . . . A 7 GLY H . 18784 1 47 . 1 1 7 7 GLY HA2 H 1 3.284 0.004 . 2 . . . A 7 GLY HA2 . 18784 1 48 . 1 1 7 7 GLY HA3 H 1 4.148 0.003 . 2 . . . A 7 GLY HA3 . 18784 1 49 . 1 1 7 7 GLY CA C 13 45.656 0.001 . 1 . . . A 7 GLY CA . 18784 1 50 . 1 1 8 8 GLU H H 1 7.948 0.001 . 1 . . . A 8 GLU H . 18784 1 51 . 1 1 8 8 GLU HA H 1 4.543 0.003 . 1 . . . A 8 GLU HA . 18784 1 52 . 1 1 8 8 GLU HB2 H 1 2.291 0.002 . 2 . . . A 8 GLU HB2 . 18784 1 53 . 1 1 8 8 GLU HB3 H 1 2.351 0.003 . 2 . . . A 8 GLU HB3 . 18784 1 54 . 1 1 8 8 GLU HG2 H 1 2.063 0.003 . 1 . . . A 8 GLU HG2 . 18784 1 55 . 1 1 8 8 GLU HG3 H 1 2.063 0.003 . 1 . . . A 8 GLU HG3 . 18784 1 56 . 1 1 8 8 GLU CA C 13 54.859 0.000 . 1 . . . A 8 GLU CA . 18784 1 57 . 1 1 8 8 GLU CB C 13 30.739 0.000 . 1 . . . A 8 GLU CB . 18784 1 58 . 1 1 8 8 GLU CG C 13 30.739 0.000 . 1 . . . A 8 GLU CG . 18784 1 59 . 1 1 9 9 GLN H H 1 8.483 0.001 . 1 . . . A 9 GLN H . 18784 1 60 . 1 1 9 9 GLN HA H 1 4.800 0.002 . 1 . . . A 9 GLN HA . 18784 1 61 . 1 1 9 9 GLN HB2 H 1 2.520 0.002 . 2 . . . A 9 GLN HB2 . 18784 1 62 . 1 1 9 9 GLN HB3 H 1 2.568 0.003 . 2 . . . A 9 GLN HB3 . 18784 1 63 . 1 1 9 9 GLN HG2 H 1 2.042 0.006 . 2 . . . A 9 GLN HG2 . 18784 1 64 . 1 1 9 9 GLN HG3 H 1 2.154 0.003 . 2 . . . A 9 GLN HG3 . 18784 1 65 . 1 1 9 9 GLN HE21 H 1 6.861 0.000 . 2 . . . A 9 GLN HE21 . 18784 1 66 . 1 1 9 9 GLN HE22 H 1 7.552 0.000 . 2 . . . A 9 GLN HE22 . 18784 1 67 . 1 1 9 9 GLN CA C 13 56.893 0.000 . 1 . . . A 9 GLN CA . 18784 1 68 . 1 1 9 9 GLN CB C 13 34.791 0.003 . 1 . . . A 9 GLN CB . 18784 1 69 . 1 1 9 9 GLN CG C 13 30.429 0.000 . 1 . . . A 9 GLN CG . 18784 1 70 . 1 1 10 10 CYS H H 1 8.509 0.001 . 1 . . . A 10 CYS H . 18784 1 71 . 1 1 10 10 CYS HA H 1 5.148 0.003 . 1 . . . A 10 CYS HA . 18784 1 72 . 1 1 10 10 CYS HB2 H 1 3.315 0.004 . 2 . . . A 10 CYS HB2 . 18784 1 73 . 1 1 10 10 CYS HB3 H 1 2.981 0.003 . 2 . . . A 10 CYS HB3 . 18784 1 74 . 1 1 10 10 CYS CA C 13 53.615 0.000 . 1 . . . A 10 CYS CA . 18784 1 75 . 1 1 10 10 CYS CB C 13 51.227 0.002 . 1 . . . A 10 CYS CB . 18784 1 76 . 1 1 11 11 ASP H H 1 7.738 0.001 . 1 . . . A 11 ASP H . 18784 1 77 . 1 1 11 11 ASP HA H 1 5.233 0.002 . 1 . . . A 11 ASP HA . 18784 1 78 . 1 1 11 11 ASP HB2 H 1 2.775 0.000 . 2 . . . A 11 ASP HB2 . 18784 1 79 . 1 1 11 11 ASP HB3 H 1 2.979 0.002 . 2 . . . A 11 ASP HB3 . 18784 1 80 . 1 1 11 11 ASP CA C 13 52.552 0.000 . 1 . . . A 11 ASP CA . 18784 1 81 . 1 1 11 11 ASP CB C 13 41.485 0.000 . 1 . . . A 11 ASP CB . 18784 1 82 . 1 1 12 12 VAL H H 1 8.595 0.001 . 1 . . . A 12 VAL H . 18784 1 83 . 1 1 12 12 VAL HA H 1 3.674 0.003 . 1 . . . A 12 VAL HA . 18784 1 84 . 1 1 12 12 VAL HB H 1 2.248 0.003 . 1 . . . A 12 VAL HB . 18784 1 85 . 1 1 12 12 VAL HG11 H 1 1.057 0.002 . 2 . . . A 12 VAL HG11 . 18784 1 86 . 1 1 12 12 VAL HG12 H 1 1.057 0.002 . 2 . . . A 12 VAL HG12 . 18784 1 87 . 1 1 12 12 VAL HG13 H 1 1.057 0.002 . 2 . . . A 12 VAL HG13 . 18784 1 88 . 1 1 12 12 VAL HG21 H 1 1.016 0.001 . 2 . . . A 12 VAL HG21 . 18784 1 89 . 1 1 12 12 VAL HG22 H 1 1.016 0.001 . 2 . . . A 12 VAL HG22 . 18784 1 90 . 1 1 12 12 VAL HG23 H 1 1.016 0.001 . 2 . . . A 12 VAL HG23 . 18784 1 91 . 1 1 12 12 VAL CA C 13 65.617 0.000 . 1 . . . A 12 VAL CA . 18784 1 92 . 1 1 12 12 VAL CB C 13 32.012 0.000 . 1 . . . A 12 VAL CB . 18784 1 93 . 1 1 12 12 VAL CG1 C 13 22.373 0.000 . 2 . . . A 12 VAL CG1 . 18784 1 94 . 1 1 12 12 VAL CG2 C 13 19.617 0.000 . 2 . . . A 12 VAL CG2 . 18784 1 95 . 1 1 13 13 GLU H H 1 7.937 0.000 . 1 . . . A 13 GLU H . 18784 1 96 . 1 1 13 13 GLU HA H 1 4.262 0.004 . 1 . . . A 13 GLU HA . 18784 1 97 . 1 1 13 13 GLU HB2 H 1 2.489 0.003 . 1 . . . A 13 GLU HB2 . 18784 1 98 . 1 1 13 13 GLU HB3 H 1 2.489 0.003 . 1 . . . A 13 GLU HB3 . 18784 1 99 . 1 1 13 13 GLU HG2 H 1 2.251 0.004 . 2 . . . A 13 GLU HG2 . 18784 1 100 . 1 1 13 13 GLU HG3 H 1 2.299 0.003 . 2 . . . A 13 GLU HG3 . 18784 1 101 . 1 1 13 13 GLU CA C 13 59.667 0.000 . 1 . . . A 13 GLU CA . 18784 1 102 . 1 1 13 13 GLU CB C 13 28.487 0.000 . 1 . . . A 13 GLU CB . 18784 1 103 . 1 1 13 13 GLU CG C 13 32.044 0.000 . 1 . . . A 13 GLU CG . 18784 1 104 . 1 1 14 14 PHE HA H 1 4.769 0.002 . 1 . . . A 14 PHE HA . 18784 1 105 . 1 1 14 14 PHE HB2 H 1 2.880 0.003 . 2 . . . A 14 PHE HB2 . 18784 1 106 . 1 1 14 14 PHE HB3 H 1 3.006 0.004 . 2 . . . A 14 PHE HB3 . 18784 1 107 . 1 1 14 14 PHE HD1 H 1 7.233 0.000 . 3 . . . A 14 PHE HD1 . 18784 1 108 . 1 1 14 14 PHE HD2 H 1 7.233 0.000 . 3 . . . A 14 PHE HD2 . 18784 1 109 . 1 1 14 14 PHE HE1 H 1 7.242 0.000 . 3 . . . A 14 PHE HE1 . 18784 1 110 . 1 1 14 14 PHE HE2 H 1 7.242 0.000 . 3 . . . A 14 PHE HE2 . 18784 1 111 . 1 1 14 14 PHE HZ H 1 7.240 0.008 . 1 . . . A 14 PHE HZ . 18784 1 112 . 1 1 14 14 PHE CA C 13 59.139 0.000 . 1 . . . A 14 PHE CA . 18784 1 113 . 1 1 14 14 PHE CB C 13 42.714 0.003 . 1 . . . A 14 PHE CB . 18784 1 114 . 1 1 14 14 PHE CD1 C 13 132.534 0.000 . 3 . . . A 14 PHE CD1 . 18784 1 115 . 1 1 14 14 PHE CD2 C 13 132.534 0.000 . 3 . . . A 14 PHE CD2 . 18784 1 116 . 1 1 14 14 PHE CE1 C 13 131.675 0.000 . 3 . . . A 14 PHE CE1 . 18784 1 117 . 1 1 14 14 PHE CE2 C 13 131.675 0.000 . 3 . . . A 14 PHE CE2 . 18784 1 118 . 1 1 14 14 PHE CZ C 13 130.182 0.000 . 1 . . . A 14 PHE CZ . 18784 1 119 . 1 1 15 15 ASN H H 1 8.602 0.000 . 1 . . . A 15 ASN H . 18784 1 120 . 1 1 15 15 ASN HA H 1 5.216 0.004 . 1 . . . A 15 ASN HA . 18784 1 121 . 1 1 15 15 ASN HB2 H 1 2.496 0.003 . 2 . . . A 15 ASN HB2 . 18784 1 122 . 1 1 15 15 ASN HB3 H 1 2.578 0.004 . 2 . . . A 15 ASN HB3 . 18784 1 123 . 1 1 15 15 ASN HD21 H 1 6.594 0.001 . 2 . . . A 15 ASN HD21 . 18784 1 124 . 1 1 15 15 ASN HD22 H 1 7.642 0.001 . 2 . . . A 15 ASN HD22 . 18784 1 125 . 1 1 15 15 ASN CA C 13 51.599 0.000 . 1 . . . A 15 ASN CA . 18784 1 126 . 1 1 15 15 ASN CB C 13 39.111 0.000 . 1 . . . A 15 ASN CB . 18784 1 127 . 1 1 16 16 PRO HA H 1 4.156 0.004 . 1 . . . A 16 PRO HA . 18784 1 128 . 1 1 16 16 PRO HB2 H 1 2.252 0.003 . 1 . . . A 16 PRO HB2 . 18784 1 129 . 1 1 16 16 PRO HB3 H 1 2.252 0.003 . 1 . . . A 16 PRO HB3 . 18784 1 130 . 1 1 16 16 PRO HG2 H 1 1.941 0.002 . 2 . . . A 16 PRO HG2 . 18784 1 131 . 1 1 16 16 PRO HG3 H 1 2.012 0.003 . 2 . . . A 16 PRO HG3 . 18784 1 132 . 1 1 16 16 PRO HD2 H 1 3.295 0.003 . 2 . . . A 16 PRO HD2 . 18784 1 133 . 1 1 16 16 PRO HD3 H 1 3.619 0.004 . 2 . . . A 16 PRO HD3 . 18784 1 134 . 1 1 16 16 PRO CA C 13 63.043 0.000 . 1 . . . A 16 PRO CA . 18784 1 135 . 1 1 16 16 PRO CB C 13 28.481 0.000 . 1 . . . A 16 PRO CB . 18784 1 136 . 1 1 16 16 PRO CG C 13 27.206 0.000 . 1 . . . A 16 PRO CG . 18784 1 137 . 1 1 16 16 PRO CD C 13 50.075 0.000 . 1 . . . A 16 PRO CD . 18784 1 138 . 1 1 17 17 CYS H H 1 7.125 0.001 . 1 . . . A 17 CYS H . 18784 1 139 . 1 1 17 17 CYS HA H 1 4.410 0.002 . 1 . . . A 17 CYS HA . 18784 1 140 . 1 1 17 17 CYS HB2 H 1 3.022 0.003 . 2 . . . A 17 CYS HB2 . 18784 1 141 . 1 1 17 17 CYS HB3 H 1 2.459 0.003 . 2 . . . A 17 CYS HB3 . 18784 1 142 . 1 1 17 17 CYS CA C 13 56.207 0.000 . 1 . . . A 17 CYS CA . 18784 1 143 . 1 1 17 17 CYS CB C 13 43.242 0.003 . 1 . . . A 17 CYS CB . 18784 1 144 . 1 1 18 18 CYS H H 1 8.830 0.001 . 1 . . . A 18 CYS H . 18784 1 145 . 1 1 18 18 CYS HA H 1 4.761 0.003 . 1 . . . A 18 CYS HA . 18784 1 146 . 1 1 18 18 CYS HB2 H 1 3.150 0.003 . 2 . . . A 18 CYS HB2 . 18784 1 147 . 1 1 18 18 CYS HB3 H 1 2.374 0.004 . 2 . . . A 18 CYS HB3 . 18784 1 148 . 1 1 18 18 CYS CA C 13 52.558 0.000 . 1 . . . A 18 CYS CA . 18784 1 149 . 1 1 18 18 CYS CB C 13 38.522 0.000 . 1 . . . A 18 CYS CB . 18784 1 150 . 1 1 19 19 PRO HA H 1 4.908 0.002 . 1 . . . A 19 PRO HA . 18784 1 151 . 1 1 19 19 PRO HB2 H 1 2.300 0.003 . 2 . . . A 19 PRO HB2 . 18784 1 152 . 1 1 19 19 PRO HB3 H 1 1.806 0.002 . 2 . . . A 19 PRO HB3 . 18784 1 153 . 1 1 19 19 PRO HG2 H 1 2.062 0.004 . 2 . . . A 19 PRO HG2 . 18784 1 154 . 1 1 19 19 PRO HG3 H 1 2.170 0.004 . 2 . . . A 19 PRO HG3 . 18784 1 155 . 1 1 19 19 PRO HD2 H 1 3.664 0.003 . 2 . . . A 19 PRO HD2 . 18784 1 156 . 1 1 19 19 PRO HD3 H 1 4.049 0.002 . 2 . . . A 19 PRO HD3 . 18784 1 157 . 1 1 19 19 PRO CA C 13 61.689 0.000 . 1 . . . A 19 PRO CA . 18784 1 158 . 1 1 19 19 PRO CB C 13 30.949 0.003 . 1 . . . A 19 PRO CB . 18784 1 159 . 1 1 19 19 PRO CG C 13 28.013 0.006 . 1 . . . A 19 PRO CG . 18784 1 160 . 1 1 19 19 PRO CD C 13 49.889 0.002 . 1 . . . A 19 PRO CD . 18784 1 161 . 1 1 20 20 PRO HA H 1 4.782 0.003 . 1 . . . A 20 PRO HA . 18784 1 162 . 1 1 20 20 PRO HB2 H 1 2.723 0.002 . 2 . . . A 20 PRO HB2 . 18784 1 163 . 1 1 20 20 PRO HB3 H 1 1.894 0.005 . 2 . . . A 20 PRO HB3 . 18784 1 164 . 1 1 20 20 PRO HG2 H 1 1.615 0.002 . 2 . . . A 20 PRO HG2 . 18784 1 165 . 1 1 20 20 PRO HG3 H 1 1.981 0.004 . 2 . . . A 20 PRO HG3 . 18784 1 166 . 1 1 20 20 PRO HD2 H 1 3.227 0.003 . 2 . . . A 20 PRO HD2 . 18784 1 167 . 1 1 20 20 PRO HD3 H 1 3.574 0.003 . 2 . . . A 20 PRO HD3 . 18784 1 168 . 1 1 20 20 PRO CA C 13 63.893 0.000 . 1 . . . A 20 PRO CA . 18784 1 169 . 1 1 20 20 PRO CB C 13 31.562 0.003 . 1 . . . A 20 PRO CB . 18784 1 170 . 1 1 20 20 PRO CG C 13 24.358 0.000 . 1 . . . A 20 PRO CG . 18784 1 171 . 1 1 20 20 PRO CD C 13 48.545 0.000 . 1 . . . A 20 PRO CD . 18784 1 172 . 1 1 21 21 LEU H H 1 8.825 0.001 . 1 . . . A 21 LEU H . 18784 1 173 . 1 1 21 21 LEU HA H 1 4.374 0.003 . 1 . . . A 21 LEU HA . 18784 1 174 . 1 1 21 21 LEU HB2 H 1 1.393 0.002 . 2 . . . A 21 LEU HB2 . 18784 1 175 . 1 1 21 21 LEU HB3 H 1 2.190 0.003 . 2 . . . A 21 LEU HB3 . 18784 1 176 . 1 1 21 21 LEU HG H 1 1.636 0.004 . 1 . . . A 21 LEU HG . 18784 1 177 . 1 1 21 21 LEU HD11 H 1 0.912 0.002 . 2 . . . A 21 LEU HD11 . 18784 1 178 . 1 1 21 21 LEU HD12 H 1 0.912 0.002 . 2 . . . A 21 LEU HD12 . 18784 1 179 . 1 1 21 21 LEU HD13 H 1 0.912 0.002 . 2 . . . A 21 LEU HD13 . 18784 1 180 . 1 1 21 21 LEU HD21 H 1 0.758 0.001 . 2 . . . A 21 LEU HD21 . 18784 1 181 . 1 1 21 21 LEU HD22 H 1 0.758 0.001 . 2 . . . A 21 LEU HD22 . 18784 1 182 . 1 1 21 21 LEU HD23 H 1 0.758 0.001 . 2 . . . A 21 LEU HD23 . 18784 1 183 . 1 1 21 21 LEU CA C 13 56.680 0.000 . 1 . . . A 21 LEU CA . 18784 1 184 . 1 1 21 21 LEU CB C 13 41.891 0.000 . 1 . . . A 21 LEU CB . 18784 1 185 . 1 1 21 21 LEU CG C 13 29.240 0.000 . 1 . . . A 21 LEU CG . 18784 1 186 . 1 1 21 21 LEU CD1 C 13 26.095 0.000 . 2 . . . A 21 LEU CD1 . 18784 1 187 . 1 1 21 21 LEU CD2 C 13 25.123 0.000 . 2 . . . A 21 LEU CD2 . 18784 1 188 . 1 1 22 22 THR H H 1 8.833 0.001 . 1 . . . A 22 THR H . 18784 1 189 . 1 1 22 22 THR HA H 1 4.507 0.002 . 1 . . . A 22 THR HA . 18784 1 190 . 1 1 22 22 THR HB H 1 3.826 0.002 . 1 . . . A 22 THR HB . 18784 1 191 . 1 1 22 22 THR HG21 H 1 1.159 0.002 . 1 . . . A 22 THR HG21 . 18784 1 192 . 1 1 22 22 THR HG22 H 1 1.159 0.002 . 1 . . . A 22 THR HG22 . 18784 1 193 . 1 1 22 22 THR HG23 H 1 1.159 0.002 . 1 . . . A 22 THR HG23 . 18784 1 194 . 1 1 22 22 THR CA C 13 61.221 0.000 . 1 . . . A 22 THR CA . 18784 1 195 . 1 1 22 22 THR CB C 13 71.220 0.000 . 1 . . . A 22 THR CB . 18784 1 196 . 1 1 22 22 THR CG2 C 13 21.244 0.000 . 1 . . . A 22 THR CG2 . 18784 1 197 . 1 1 23 23 CYS H H 1 7.992 0.001 . 1 . . . A 23 CYS H . 18784 1 198 . 1 1 23 23 CYS HA H 1 4.691 0.003 . 1 . . . A 23 CYS HA . 18784 1 199 . 1 1 23 23 CYS HB2 H 1 3.128 0.003 . 2 . . . A 23 CYS HB2 . 18784 1 200 . 1 1 23 23 CYS HB3 H 1 2.758 0.003 . 2 . . . A 23 CYS HB3 . 18784 1 201 . 1 1 23 23 CYS CA C 13 55.375 0.000 . 1 . . . A 23 CYS CA . 18784 1 202 . 1 1 23 23 CYS CB C 13 40.173 0.000 . 1 . . . A 23 CYS CB . 18784 1 203 . 1 1 24 24 ILE H H 1 8.831 0.001 . 1 . . . A 24 ILE H . 18784 1 204 . 1 1 24 24 ILE HA H 1 4.650 0.002 . 1 . . . A 24 ILE HA . 18784 1 205 . 1 1 24 24 ILE HB H 1 2.161 0.002 . 1 . . . A 24 ILE HB . 18784 1 206 . 1 1 24 24 ILE HG12 H 1 1.217 0.003 . 2 . . . A 24 ILE HG12 . 18784 1 207 . 1 1 24 24 ILE HG13 H 1 1.659 0.003 . 2 . . . A 24 ILE HG13 . 18784 1 208 . 1 1 24 24 ILE HG21 H 1 0.870 0.002 . 1 . . . A 24 ILE HG21 . 18784 1 209 . 1 1 24 24 ILE HG22 H 1 0.870 0.002 . 1 . . . A 24 ILE HG22 . 18784 1 210 . 1 1 24 24 ILE HG23 H 1 0.870 0.002 . 1 . . . A 24 ILE HG23 . 18784 1 211 . 1 1 24 24 ILE HD11 H 1 0.746 0.002 . 1 . . . A 24 ILE HD11 . 18784 1 212 . 1 1 24 24 ILE HD12 H 1 0.746 0.002 . 1 . . . A 24 ILE HD12 . 18784 1 213 . 1 1 24 24 ILE HD13 H 1 0.746 0.002 . 1 . . . A 24 ILE HD13 . 18784 1 214 . 1 1 24 24 ILE CA C 13 57.579 0.000 . 1 . . . A 24 ILE CA . 18784 1 215 . 1 1 24 24 ILE CB C 13 41.096 0.000 . 1 . . . A 24 ILE CB . 18784 1 216 . 1 1 24 24 ILE CG1 C 13 27.063 0.003 . 1 . . . A 24 ILE CG1 . 18784 1 217 . 1 1 24 24 ILE CG2 C 13 16.278 0.000 . 1 . . . A 24 ILE CG2 . 18784 1 218 . 1 1 24 24 ILE CD1 C 13 12.295 0.000 . 1 . . . A 24 ILE CD1 . 18784 1 219 . 1 1 25 25 PRO HA H 1 4.591 0.001 . 1 . . . A 25 PRO HA . 18784 1 220 . 1 1 25 25 PRO HB2 H 1 2.429 0.003 . 2 . . . A 25 PRO HB2 . 18784 1 221 . 1 1 25 25 PRO HB3 H 1 2.116 0.003 . 2 . . . A 25 PRO HB3 . 18784 1 222 . 1 1 25 25 PRO HG2 H 1 2.001 0.002 . 2 . . . A 25 PRO HG2 . 18784 1 223 . 1 1 25 25 PRO HG3 H 1 2.314 0.003 . 2 . . . A 25 PRO HG3 . 18784 1 224 . 1 1 25 25 PRO HD2 H 1 3.714 0.003 . 2 . . . A 25 PRO HD2 . 18784 1 225 . 1 1 25 25 PRO HD3 H 1 4.169 0.003 . 2 . . . A 25 PRO HD3 . 18784 1 226 . 1 1 25 25 PRO CA C 13 64.645 0.000 . 1 . . . A 25 PRO CA . 18784 1 227 . 1 1 25 25 PRO CB C 13 34.342 0.003 . 1 . . . A 25 PRO CB . 18784 1 228 . 1 1 25 25 PRO CG C 13 25.585 0.001 . 1 . . . A 25 PRO CG . 18784 1 229 . 1 1 25 25 PRO CD C 13 50.163 0.003 . 1 . . . A 25 PRO CD . 18784 1 230 . 1 1 26 26 GLY H H 1 7.882 0.001 . 1 . . . A 26 GLY H . 18784 1 231 . 1 1 26 26 GLY HA2 H 1 3.098 0.004 . 2 . . . A 26 GLY HA2 . 18784 1 232 . 1 1 26 26 GLY HA3 H 1 3.663 0.004 . 2 . . . A 26 GLY HA3 . 18784 1 233 . 1 1 26 26 GLY CA C 13 47.367 0.000 . 1 . . . A 26 GLY CA . 18784 1 234 . 1 1 27 27 ASP H H 1 7.730 0.001 . 1 . . . A 27 ASP H . 18784 1 235 . 1 1 27 27 ASP HA H 1 5.087 0.002 . 1 . . . A 27 ASP HA . 18784 1 236 . 1 1 27 27 ASP HB2 H 1 2.352 0.003 . 2 . . . A 27 ASP HB2 . 18784 1 237 . 1 1 27 27 ASP HB3 H 1 3.003 0.004 . 2 . . . A 27 ASP HB3 . 18784 1 238 . 1 1 27 27 ASP CA C 13 51.059 0.000 . 1 . . . A 27 ASP CA . 18784 1 239 . 1 1 27 27 ASP CB C 13 38.844 0.000 . 1 . . . A 27 ASP CB . 18784 1 240 . 1 1 28 28 PRO HA H 1 4.293 0.002 . 1 . . . A 28 PRO HA . 18784 1 241 . 1 1 28 28 PRO HB2 H 1 1.996 0.003 . 2 . . . A 28 PRO HB2 . 18784 1 242 . 1 1 28 28 PRO HB3 H 1 1.916 0.004 . 2 . . . A 28 PRO HB3 . 18784 1 243 . 1 1 28 28 PRO HG2 H 1 0.926 0.003 . 2 . . . A 28 PRO HG2 . 18784 1 244 . 1 1 28 28 PRO HG3 H 1 1.585 0.002 . 2 . . . A 28 PRO HG3 . 18784 1 245 . 1 1 28 28 PRO HD2 H 1 3.406 0.002 . 2 . . . A 28 PRO HD2 . 18784 1 246 . 1 1 28 28 PRO HD3 H 1 3.481 0.002 . 2 . . . A 28 PRO HD3 . 18784 1 247 . 1 1 28 28 PRO CA C 13 63.747 0.000 . 1 . . . A 28 PRO CA . 18784 1 248 . 1 1 28 28 PRO CB C 13 34.603 0.003 . 1 . . . A 28 PRO CB . 18784 1 249 . 1 1 28 28 PRO CG C 13 23.254 0.000 . 1 . . . A 28 PRO CG . 18784 1 250 . 1 1 28 28 PRO CD C 13 50.562 0.001 . 1 . . . A 28 PRO CD . 18784 1 251 . 1 1 29 29 TYR H H 1 7.422 0.001 . 1 . . . A 29 TYR H . 18784 1 252 . 1 1 29 29 TYR HA H 1 5.436 0.002 . 1 . . . A 29 TYR HA . 18784 1 253 . 1 1 29 29 TYR HB2 H 1 3.032 0.003 . 2 . . . A 29 TYR HB2 . 18784 1 254 . 1 1 29 29 TYR HB3 H 1 3.329 0.003 . 2 . . . A 29 TYR HB3 . 18784 1 255 . 1 1 29 29 TYR HD1 H 1 7.170 0.002 . 3 . . . A 29 TYR HD1 . 18784 1 256 . 1 1 29 29 TYR HD2 H 1 7.170 0.002 . 3 . . . A 29 TYR HD2 . 18784 1 257 . 1 1 29 29 TYR HE1 H 1 6.788 0.002 . 3 . . . A 29 TYR HE1 . 18784 1 258 . 1 1 29 29 TYR HE2 H 1 6.788 0.002 . 3 . . . A 29 TYR HE2 . 18784 1 259 . 1 1 29 29 TYR CA C 13 57.706 0.000 . 1 . . . A 29 TYR CA . 18784 1 260 . 1 1 29 29 TYR CB C 13 40.794 0.001 . 1 . . . A 29 TYR CB . 18784 1 261 . 1 1 29 29 TYR CD1 C 13 133.135 0.000 . 3 . . . A 29 TYR CD1 . 18784 1 262 . 1 1 29 29 TYR CD2 C 13 133.135 0.000 . 3 . . . A 29 TYR CD2 . 18784 1 263 . 1 1 29 29 TYR CE1 C 13 119.067 0.000 . 3 . . . A 29 TYR CE1 . 18784 1 264 . 1 1 29 29 TYR CE2 C 13 119.067 0.000 . 3 . . . A 29 TYR CE2 . 18784 1 265 . 1 1 30 30 GLY H H 1 8.457 0.001 . 1 . . . A 30 GLY H . 18784 1 266 . 1 1 30 30 GLY HA2 H 1 3.805 0.002 . 2 . . . A 30 GLY HA2 . 18784 1 267 . 1 1 30 30 GLY HA3 H 1 4.173 0.002 . 2 . . . A 30 GLY HA3 . 18784 1 268 . 1 1 30 30 GLY CA C 13 47.246 0.001 . 1 . . . A 30 GLY CA . 18784 1 269 . 1 1 31 31 ILE H H 1 8.636 0.001 . 1 . . . A 31 ILE H . 18784 1 270 . 1 1 31 31 ILE HA H 1 4.790 0.003 . 1 . . . A 31 ILE HA . 18784 1 271 . 1 1 31 31 ILE HB H 1 1.692 0.002 . 1 . . . A 31 ILE HB . 18784 1 272 . 1 1 31 31 ILE HG12 H 1 1.207 0.002 . 2 . . . A 31 ILE HG12 . 18784 1 273 . 1 1 31 31 ILE HG13 H 1 1.545 0.002 . 2 . . . A 31 ILE HG13 . 18784 1 274 . 1 1 31 31 ILE HG21 H 1 0.543 0.002 . 1 . . . A 31 ILE HG21 . 18784 1 275 . 1 1 31 31 ILE HG22 H 1 0.543 0.002 . 1 . . . A 31 ILE HG22 . 18784 1 276 . 1 1 31 31 ILE HG23 H 1 0.543 0.002 . 1 . . . A 31 ILE HG23 . 18784 1 277 . 1 1 31 31 ILE HD11 H 1 0.864 0.003 . 1 . . . A 31 ILE HD11 . 18784 1 278 . 1 1 31 31 ILE HD12 H 1 0.864 0.003 . 1 . . . A 31 ILE HD12 . 18784 1 279 . 1 1 31 31 ILE HD13 H 1 0.864 0.003 . 1 . . . A 31 ILE HD13 . 18784 1 280 . 1 1 31 31 ILE CA C 13 59.121 0.000 . 1 . . . A 31 ILE CA . 18784 1 281 . 1 1 31 31 ILE CB C 13 41.503 0.000 . 1 . . . A 31 ILE CB . 18784 1 282 . 1 1 31 31 ILE CG1 C 13 27.931 0.003 . 1 . . . A 31 ILE CG1 . 18784 1 283 . 1 1 31 31 ILE CG2 C 13 17.626 0.000 . 1 . . . A 31 ILE CG2 . 18784 1 284 . 1 1 31 31 ILE CD1 C 13 12.210 0.000 . 1 . . . A 31 ILE CD1 . 18784 1 285 . 1 1 32 32 CYS H H 1 8.187 0.001 . 1 . . . A 32 CYS H . 18784 1 286 . 1 1 32 32 CYS HA H 1 5.183 0.002 . 1 . . . A 32 CYS HA . 18784 1 287 . 1 1 32 32 CYS HB2 H 1 3.327 0.003 . 2 . . . A 32 CYS HB2 . 18784 1 288 . 1 1 32 32 CYS HB3 H 1 2.604 0.004 . 2 . . . A 32 CYS HB3 . 18784 1 289 . 1 1 32 32 CYS CA C 13 55.648 0.000 . 1 . . . A 32 CYS CA . 18784 1 290 . 1 1 32 32 CYS CB C 13 41.925 0.003 . 1 . . . A 32 CYS CB . 18784 1 291 . 1 1 33 33 TYR H H 1 9.324 0.001 . 1 . . . A 33 TYR H . 18784 1 292 . 1 1 33 33 TYR HA H 1 4.954 0.002 . 1 . . . A 33 TYR HA . 18784 1 293 . 1 1 33 33 TYR HB2 H 1 2.604 0.002 . 2 . . . A 33 TYR HB2 . 18784 1 294 . 1 1 33 33 TYR HB3 H 1 3.045 0.002 . 2 . . . A 33 TYR HB3 . 18784 1 295 . 1 1 33 33 TYR HD1 H 1 7.183 0.002 . 3 . . . A 33 TYR HD1 . 18784 1 296 . 1 1 33 33 TYR HD2 H 1 7.183 0.002 . 3 . . . A 33 TYR HD2 . 18784 1 297 . 1 1 33 33 TYR HE1 H 1 6.667 0.002 . 3 . . . A 33 TYR HE1 . 18784 1 298 . 1 1 33 33 TYR HE2 H 1 6.667 0.002 . 3 . . . A 33 TYR HE2 . 18784 1 299 . 1 1 33 33 TYR CA C 13 57.646 0.000 . 1 . . . A 33 TYR CA . 18784 1 300 . 1 1 33 33 TYR CB C 13 43.476 0.000 . 1 . . . A 33 TYR CB . 18784 1 301 . 1 1 33 33 TYR CD1 C 13 134.236 0.000 . 3 . . . A 33 TYR CD1 . 18784 1 302 . 1 1 33 33 TYR CD2 C 13 134.236 0.000 . 3 . . . A 33 TYR CD2 . 18784 1 303 . 1 1 33 33 TYR CE1 C 13 118.337 0.000 . 3 . . . A 33 TYR CE1 . 18784 1 304 . 1 1 33 33 TYR CE2 C 13 118.337 0.000 . 3 . . . A 33 TYR CE2 . 18784 1 305 . 1 1 34 34 ILE H H 1 8.078 0.002 . 1 . . . A 34 ILE H . 18784 1 306 . 1 1 34 34 ILE HA H 1 4.393 0.002 . 1 . . . A 34 ILE HA . 18784 1 307 . 1 1 34 34 ILE HB H 1 1.755 0.003 . 1 . . . A 34 ILE HB . 18784 1 308 . 1 1 34 34 ILE HG12 H 1 1.094 0.002 . 2 . . . A 34 ILE HG12 . 18784 1 309 . 1 1 34 34 ILE HG13 H 1 1.623 0.003 . 2 . . . A 34 ILE HG13 . 18784 1 310 . 1 1 34 34 ILE HG21 H 1 0.957 0.002 . 1 . . . A 34 ILE HG21 . 18784 1 311 . 1 1 34 34 ILE HG22 H 1 0.957 0.002 . 1 . . . A 34 ILE HG22 . 18784 1 312 . 1 1 34 34 ILE HG23 H 1 0.957 0.002 . 1 . . . A 34 ILE HG23 . 18784 1 313 . 1 1 34 34 ILE HD11 H 1 0.885 0.003 . 1 . . . A 34 ILE HD11 . 18784 1 314 . 1 1 34 34 ILE HD12 H 1 0.885 0.003 . 1 . . . A 34 ILE HD12 . 18784 1 315 . 1 1 34 34 ILE HD13 H 1 0.885 0.003 . 1 . . . A 34 ILE HD13 . 18784 1 316 . 1 1 34 34 ILE CA C 13 61.003 0.000 . 1 . . . A 34 ILE CA . 18784 1 317 . 1 1 34 34 ILE CB C 13 39.718 0.000 . 1 . . . A 34 ILE CB . 18784 1 318 . 1 1 34 34 ILE CG1 C 13 28.572 0.000 . 1 . . . A 34 ILE CG1 . 18784 1 319 . 1 1 34 34 ILE CG2 C 13 17.073 0.000 . 1 . . . A 34 ILE CG2 . 18784 1 320 . 1 1 34 34 ILE CD1 C 13 13.473 0.000 . 1 . . . A 34 ILE CD1 . 18784 1 321 . 1 1 35 35 ILE H H 1 8.170 0.001 . 1 . . . A 35 ILE H . 18784 1 322 . 1 1 35 35 ILE HA H 1 4.445 0.002 . 1 . . . A 35 ILE HA . 18784 1 323 . 1 1 35 35 ILE HB H 1 1.933 0.003 . 1 . . . A 35 ILE HB . 18784 1 324 . 1 1 35 35 ILE HG12 H 1 1.306 0.003 . 2 . . . A 35 ILE HG12 . 18784 1 325 . 1 1 35 35 ILE HG13 H 1 1.528 0.003 . 2 . . . A 35 ILE HG13 . 18784 1 326 . 1 1 35 35 ILE HG21 H 1 0.951 0.004 . 1 . . . A 35 ILE HG21 . 18784 1 327 . 1 1 35 35 ILE HG22 H 1 0.951 0.004 . 1 . . . A 35 ILE HG22 . 18784 1 328 . 1 1 35 35 ILE HG23 H 1 0.951 0.004 . 1 . . . A 35 ILE HG23 . 18784 1 329 . 1 1 35 35 ILE HD11 H 1 0.915 0.002 . 1 . . . A 35 ILE HD11 . 18784 1 330 . 1 1 35 35 ILE HD12 H 1 0.915 0.002 . 1 . . . A 35 ILE HD12 . 18784 1 331 . 1 1 35 35 ILE HD13 H 1 0.915 0.002 . 1 . . . A 35 ILE HD13 . 18784 1 332 . 1 1 35 35 ILE CA C 13 59.831 0.000 . 1 . . . A 35 ILE CA . 18784 1 333 . 1 1 35 35 ILE CB C 13 39.736 0.000 . 1 . . . A 35 ILE CB . 18784 1 334 . 1 1 35 35 ILE CG1 C 13 27.798 0.003 . 1 . . . A 35 ILE CG1 . 18784 1 335 . 1 1 35 35 ILE CG2 C 13 17.759 0.000 . 1 . . . A 35 ILE CG2 . 18784 1 336 . 1 1 35 35 ILE CD1 C 13 13.546 0.000 . 1 . . . A 35 ILE CD1 . 18784 1 stop_ save_