data_18300 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18300 _Entry.Title ; Solution NMR structure of asteropusin A from marine sponge Asteropus sp. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-02-28 _Entry.Accession_date 2012-02-28 _Entry.Last_release_date 2013-02-05 _Entry.Original_release_date 2013-02-05 _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 . . . 18300 2 John Bowling . J. . 18300 3 Mark Hamann . T. . 18300 4 Jee Jung . H. . 18300 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' . 18300 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ASTEROPUS SP.' . 18300 KNOTTIN . 18300 'SOLUTION NMR' . 18300 SPONGE . 18300 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18300 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 118 18300 '1H chemical shifts' 228 18300 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 1 . . 2013-02-05 2012-02-28 original author . 18300 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LQA 'BMRB Entry Tracking System' 18300 PDB 3Q8J 'Crystal structure of asteropusin A from marine sponge Asteropus sp.' 18300 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 18300 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23201194 _Citation.Full_citation . _Citation.Title 'A New Knottin from a Marine Sponge Which Enhances Neuronal Ca2+ Influx' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full . _Citation.Journal_volume 1830 _Citation.Journal_issue 3 _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 2591 _Citation.Page_last 2599 _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 Huayue Li . . . 18300 1 2 John Bowling . J. . 18300 1 3 Frank Fronczek . R. . 18300 1 4 Jongki Hong . . . 18300 1 5 Sairam Jabbae . V. . 18300 1 6 Thomas Murray . F. . 18300 1 7 Nam-Chul Haa . . . 18300 1 8 Mark Hamann . T. . 18300 1 9 Jee Jung . H. . 18300 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18300 _Assembly.ID 1 _Assembly.Name 'Solution NMR structure of asteropusin A from marine sponge Asteropus sp.' _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 Asteropusin_A 1 $Asteropusin_A A . yes native no no . . . 18300 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 . 1 CYS 3 3 SG . 1 . 1 CYS 18 18 SG . . . . . . . . . . 18300 1 2 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 25 25 SG . . . . . . . . . . 18300 1 3 disulfide single . 1 . 1 CYS 17 17 SG . 1 . 1 CYS 34 34 SG . . . . . . . . . . 18300 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Asteropusin_A _Entity.Sf_category entity _Entity.Sf_framecode Asteropusin_A _Entity.Entry_ID 18300 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Asteropusin_A _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 ; XGCAFEGESCNVQFYPCCPG LGLTCIPGNPDGTCYYL ; _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 37 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bond' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3904.393 _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 18783 . ABU8-2 . . . . . 97.30 37 97.22 100.00 2.25e-15 . . . . 18300 1 2 no PDB 2LQA . "Solution Nmr Structure Of Asteropsin A From Marine Sponge Asteropus Sp" . . . . . 97.30 37 100.00 100.00 7.25e-16 . . . . 18300 1 3 no PDB 2LZX . "Solution Nmr Structure Of Asteropsin B From A Marine Sponge Asteropus Sp" . . . . . 97.30 37 97.22 100.00 2.25e-15 . . . . 18300 1 4 no PDB 3Q8J . "Crystal Structure Of Asteropsin A From Marine Sponge Asteropus Sp." . . . . . 97.30 37 100.00 100.00 7.25e-16 . . . . 18300 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 . PCA . 18300 1 2 . GLY . 18300 1 3 . CYS . 18300 1 4 . ALA . 18300 1 5 . PHE . 18300 1 6 . GLU . 18300 1 7 . GLY . 18300 1 8 . GLU . 18300 1 9 . SER . 18300 1 10 . CYS . 18300 1 11 . ASN . 18300 1 12 . VAL . 18300 1 13 . GLN . 18300 1 14 . PHE . 18300 1 15 . TYR . 18300 1 16 . PRO . 18300 1 17 . CYS . 18300 1 18 . CYS . 18300 1 19 . PRO . 18300 1 20 . GLY . 18300 1 21 . LEU . 18300 1 22 . GLY . 18300 1 23 . LEU . 18300 1 24 . THR . 18300 1 25 . CYS . 18300 1 26 . ILE . 18300 1 27 . PRO . 18300 1 28 . GLY . 18300 1 29 . ASN . 18300 1 30 . PRO . 18300 1 31 . ASP . 18300 1 32 . GLY . 18300 1 33 . THR . 18300 1 34 . CYS . 18300 1 35 . TYR . 18300 1 36 . TYR . 18300 1 37 . LEU . 18300 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 18300 1 . GLY 2 2 18300 1 . CYS 3 3 18300 1 . ALA 4 4 18300 1 . PHE 5 5 18300 1 . GLU 6 6 18300 1 . GLY 7 7 18300 1 . GLU 8 8 18300 1 . SER 9 9 18300 1 . CYS 10 10 18300 1 . ASN 11 11 18300 1 . VAL 12 12 18300 1 . GLN 13 13 18300 1 . PHE 14 14 18300 1 . TYR 15 15 18300 1 . PRO 16 16 18300 1 . CYS 17 17 18300 1 . CYS 18 18 18300 1 . PRO 19 19 18300 1 . GLY 20 20 18300 1 . LEU 21 21 18300 1 . GLY 22 22 18300 1 . LEU 23 23 18300 1 . THR 24 24 18300 1 . CYS 25 25 18300 1 . ILE 26 26 18300 1 . PRO 27 27 18300 1 . GLY 28 28 18300 1 . ASN 29 29 18300 1 . PRO 30 30 18300 1 . ASP 31 31 18300 1 . GLY 32 32 18300 1 . THR 33 33 18300 1 . CYS 34 34 18300 1 . TYR 35 35 18300 1 . TYR 36 36 18300 1 . LEU 37 37 18300 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 18300 _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 $Asteropusin_A . 350938 organism . 'Asteropus sp.' sponges . . Eukaryota Metazoa Asteropus sp. . . . . . . . . . . . . . . . . . . . . . 18300 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 18300 _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 $Asteropusin_A . 'purified from the natural source' 'Asteropus sp.' . . . Asteropus sp. . . . . . . . . . . . . . . . . . . . . . . . 18300 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 18300 _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 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _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 . _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 18300 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18300 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 18300 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 18300 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 18300 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 18300 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 18300 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 18300 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 18300 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 . 18300 PCA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 18300 PCA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 18300 PCA CG CG CG CG . C . . N 0 . . . 1 no no . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 18300 PCA CD CD CD CD . C . . N 0 . . . 1 no no . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 18300 PCA OE OE OE OE . O . . N 0 . . . 1 no no . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 18300 PCA C C C C . C . . N 0 . . . 1 no no . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 18300 PCA O O O O . O . . N 0 . . . 1 no no . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 18300 PCA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 18300 PCA H H H HN . H . . N 0 . . . 1 no no . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 18300 PCA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 18300 PCA HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 18300 PCA HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 18300 PCA HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 18300 PCA HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 18300 PCA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 18300 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 . 18300 PCA 2 . SING N CD no N 2 . 18300 PCA 3 . SING N H no N 3 . 18300 PCA 4 . SING CA CB no N 4 . 18300 PCA 5 . SING CA C no N 5 . 18300 PCA 6 . SING CA HA no N 6 . 18300 PCA 7 . SING CB CG no N 7 . 18300 PCA 8 . SING CB HB2 no N 8 . 18300 PCA 9 . SING CB HB3 no N 9 . 18300 PCA 10 . SING CG CD no N 10 . 18300 PCA 11 . SING CG HG2 no N 11 . 18300 PCA 12 . SING CG HG3 no N 12 . 18300 PCA 13 . DOUB CD OE no N 13 . 18300 PCA 14 . DOUB C O no N 14 . 18300 PCA 15 . SING C OXT no N 15 . 18300 PCA 16 . SING OXT HXT no N 16 . 18300 PCA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_ABU8-1 _Sample.Sf_category sample _Sample.Sf_framecode ABU8-1 _Sample.Entry_ID 18300 _Sample.ID 1 _Sample.Type solution _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 methanol 'natural abundance' . . . . . . 10 . . mM . . . . 18300 1 stop_ save_ ####################### # Sample conditions # ####################### save_ABU8-1_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode ABU8-1_conditions_1 _Sample_condition_list.Entry_ID 18300 _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 18300 1 pressure 1 . atm 18300 1 temperature 298 . K 18300 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18300 _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' . . 18300 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18300 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 18300 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18300 _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 18300 _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 . 600 . . . 18300 1 2 spectrometer_2 Varian INOVA . 500 . . . 18300 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 18300 _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 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $ABU8-1 isotropic . . 1 $ABU8-1_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18300 1 2 '2D 1H-1H TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $ABU8-1 isotropic . . 1 $ABU8-1_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18300 1 3 '2D DQF-COSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $ABU8-1 isotropic . . 1 $ABU8-1_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18300 1 4 '2D 1H-13C HSQC aliphatic' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $ABU8-1 isotropic . . 1 $ABU8-1_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18300 1 5 '2D 1H-13C HSQC aromatic' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $ABU8-1 isotropic . . 1 $ABU8-1_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18300 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 18300 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $CNS _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_ABU8-1_chemical_shift _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode ABU8-1_chemical_shift _Chem_shift_reference.Entry_ID 18300 _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 . . . . . . . . . 18300 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18300 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_ABU8-1_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode ABU8-1_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18300 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $ABU8-1_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $ABU8-1_chemical_shift _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 18300 1 2 '2D 1H-1H TOCSY' . . . 18300 1 4 '2D 1H-13C HSQC aliphatic' . . . 18300 1 5 '2D 1H-13C HSQC aromatic' . . . 18300 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 59.549 0.000 . 1 . . . A 1 PCA CA . 18300 1 2 . 1 1 1 1 PCA CB C 13 28.047 0.015 . 1 . . . A 1 PCA CB . 18300 1 3 . 1 1 1 1 PCA CG C 13 31.727 0.000 . 1 . . . A 1 PCA CG . 18300 1 4 . 1 1 1 1 PCA H1 H 1 8.089 0.002 . 1 . . . A 1 PCA H1 . 18300 1 5 . 1 1 1 1 PCA HA H 1 4.318 0.001 . 1 . . . A 1 PCA HA . 18300 1 6 . 1 1 1 1 PCA HB2 H 1 2.539 0.002 . 1 . . . A 1 PCA HB2 . 18300 1 7 . 1 1 1 1 PCA HB3 H 1 2.25 0.003 . 1 . . . A 1 PCA HB3 . 18300 1 8 . 1 1 1 1 PCA HG2 H 1 2.327 0.000 . 2 . . . A 1 PCA HG2 . 18300 1 9 . 1 1 1 1 PCA HG3 H 1 2.327 0.000 . 2 . . . A 1 PCA HG3 . 18300 1 10 . 1 1 2 2 GLY H H 1 8.234 0.002 . 1 . . . A 2 GLY H . 18300 1 11 . 1 1 2 2 GLY HA2 H 1 3.884 0.001 . 2 . . . A 2 GLY HA2 . 18300 1 12 . 1 1 2 2 GLY HA3 H 1 3.884 0.001 . 2 . . . A 2 GLY HA3 . 18300 1 13 . 1 1 2 2 GLY CA C 13 44.724 0.000 . 1 . . . A 2 GLY CA . 18300 1 14 . 1 1 3 3 CYS H H 1 7.453 0.001 . 1 . . . A 3 CYS H . 18300 1 15 . 1 1 3 3 CYS HA H 1 4.345 0.002 . 1 . . . A 3 CYS HA . 18300 1 16 . 1 1 3 3 CYS HB2 H 1 2.885 0.001 . 1 . . . A 3 CYS HB2 . 18300 1 17 . 1 1 3 3 CYS HB3 H 1 2.794 0.002 . 1 . . . A 3 CYS HB3 . 18300 1 18 . 1 1 3 3 CYS CA C 13 53.485 0.000 . 1 . . . A 3 CYS CA . 18300 1 19 . 1 1 3 3 CYS CB C 13 43.302 0.010 . 1 . . . A 3 CYS CB . 18300 1 20 . 1 1 4 4 ALA H H 1 8.479 0.001 . 1 . . . A 4 ALA H . 18300 1 21 . 1 1 4 4 ALA HA H 1 4.569 0.000 . 1 . . . A 4 ALA HA . 18300 1 22 . 1 1 4 4 ALA HB1 H 1 1.429 0.001 . 1 . . . A 4 ALA HB1 . 18300 1 23 . 1 1 4 4 ALA HB2 H 1 1.429 0.001 . 1 . . . A 4 ALA HB2 . 18300 1 24 . 1 1 4 4 ALA HB3 H 1 1.429 0.001 . 1 . . . A 4 ALA HB3 . 18300 1 25 . 1 1 4 4 ALA CA C 13 50.7 0.000 . 1 . . . A 4 ALA CA . 18300 1 26 . 1 1 4 4 ALA CB C 13 23.045 0.000 . 1 . . . A 4 ALA CB . 18300 1 27 . 1 1 5 5 PHE H H 1 7.862 0.001 . 1 . . . A 5 PHE H . 18300 1 28 . 1 1 5 5 PHE HA H 1 4.579 0.002 . 1 . . . A 5 PHE HA . 18300 1 29 . 1 1 5 5 PHE HB2 H 1 2.67 0.001 . 1 . . . A 5 PHE HB2 . 18300 1 30 . 1 1 5 5 PHE HB3 H 1 3.28 0.002 . 1 . . . A 5 PHE HB3 . 18300 1 31 . 1 1 5 5 PHE HD1 H 1 7.208 0.002 . 3 . . . A 5 PHE HD1 . 18300 1 32 . 1 1 5 5 PHE HD2 H 1 7.208 0.002 . 3 . . . A 5 PHE HD2 . 18300 1 33 . 1 1 5 5 PHE HE1 H 1 7.125 0.002 . 3 . . . A 5 PHE HE1 . 18300 1 34 . 1 1 5 5 PHE HE2 H 1 7.125 0.002 . 3 . . . A 5 PHE HE2 . 18300 1 35 . 1 1 5 5 PHE HZ H 1 7.271 0.001 . 1 . . . A 5 PHE HZ . 18300 1 36 . 1 1 5 5 PHE CA C 13 55.51 0.000 . 1 . . . A 5 PHE CA . 18300 1 37 . 1 1 5 5 PHE CB C 13 39.865 0.010 . 1 . . . A 5 PHE CB . 18300 1 38 . 1 1 5 5 PHE CD1 C 13 130.616 0.000 . 3 . . . A 5 PHE CD1 . 18300 1 39 . 1 1 5 5 PHE CD2 C 13 130.616 0.000 . 3 . . . A 5 PHE CD2 . 18300 1 40 . 1 1 5 5 PHE CE1 C 13 128.795 0.000 . 3 . . . A 5 PHE CE1 . 18300 1 41 . 1 1 5 5 PHE CE2 C 13 128.795 0.000 . 3 . . . A 5 PHE CE2 . 18300 1 42 . 1 1 5 5 PHE CZ C 13 130.819 0.000 . 1 . . . A 5 PHE CZ . 18300 1 43 . 1 1 6 6 GLU H H 1 8.271 0.001 . 1 . . . A 6 GLU H . 18300 1 44 . 1 1 6 6 GLU HA H 1 3.641 0.001 . 1 . . . A 6 GLU HA . 18300 1 45 . 1 1 6 6 GLU HB2 H 1 1.868 0.002 . 1 . . . A 6 GLU HB2 . 18300 1 46 . 1 1 6 6 GLU HB3 H 1 2.027 0.004 . 1 . . . A 6 GLU HB3 . 18300 1 47 . 1 1 6 6 GLU HG2 H 1 2.304 0.002 . 1 . . . A 6 GLU HG2 . 18300 1 48 . 1 1 6 6 GLU HG3 H 1 2.36 0.004 . 1 . . . A 6 GLU HG3 . 18300 1 49 . 1 1 6 6 GLU CA C 13 57.762 0.000 . 1 . . . A 6 GLU CA . 18300 1 50 . 1 1 6 6 GLU CB C 13 27.895 0.000 . 1 . . . A 6 GLU CB . 18300 1 51 . 1 1 6 6 GLU CG C 13 32.576 0.000 . 1 . . . A 6 GLU CG . 18300 1 52 . 1 1 7 7 GLY H H 1 9.358 0.001 . 1 . . . A 7 GLY H . 18300 1 53 . 1 1 7 7 GLY HA2 H 1 3.261 0.001 . 1 . . . A 7 GLY HA2 . 18300 1 54 . 1 1 7 7 GLY HA3 H 1 4.104 0.001 . 1 . . . A 7 GLY HA3 . 18300 1 55 . 1 1 7 7 GLY CA C 13 44.931 0.040 . 1 . . . A 7 GLY CA . 18300 1 56 . 1 1 8 8 GLU H H 1 7.811 0.001 . 1 . . . A 8 GLU H . 18300 1 57 . 1 1 8 8 GLU HA H 1 4.632 0.003 . 1 . . . A 8 GLU HA . 18300 1 58 . 1 1 8 8 GLU HB2 H 1 2.448 0.001 . 1 . . . A 8 GLU HB2 . 18300 1 59 . 1 1 8 8 GLU HB3 H 1 2.448 0.001 . 1 . . . A 8 GLU HB3 . 18300 1 60 . 1 1 8 8 GLU HG2 H 1 2.226 0.003 . 1 . . . A 8 GLU HG2 . 18300 1 61 . 1 1 8 8 GLU HG3 H 1 2.376 0.005 . 1 . . . A 8 GLU HG3 . 18300 1 62 . 1 1 8 8 GLU CA C 13 53.905 0.000 . 1 . . . A 8 GLU CA . 18300 1 63 . 1 1 8 8 GLU CB C 13 33.672 0.000 . 1 . . . A 8 GLU CB . 18300 1 64 . 1 1 8 8 GLU CG C 13 32.122 0.000 . 1 . . . A 8 GLU CG . 18300 1 65 . 1 1 9 9 SER H H 1 8.309 0.001 . 1 . . . A 9 SER H . 18300 1 66 . 1 1 9 9 SER HA H 1 4.969 0.001 . 1 . . . A 9 SER HA . 18300 1 67 . 1 1 9 9 SER HB2 H 1 3.774 0.001 . 1 . . . A 9 SER HB2 . 18300 1 68 . 1 1 9 9 SER HB3 H 1 3.923 0.001 . 1 . . . A 9 SER HB3 . 18300 1 69 . 1 1 9 9 SER CA C 13 59.134 0.000 . 1 . . . A 9 SER CA . 18300 1 70 . 1 1 9 9 SER CB C 13 64.097 0.005 . 1 . . . A 9 SER CB . 18300 1 71 . 1 1 10 10 CYS H H 1 8.54 0.002 . 1 . . . A 10 CYS H . 18300 1 72 . 1 1 10 10 CYS HA H 1 5.387 0.001 . 1 . . . A 10 CYS HA . 18300 1 73 . 1 1 10 10 CYS HB2 H 1 3.337 0.002 . 1 . . . A 10 CYS HB2 . 18300 1 74 . 1 1 10 10 CYS HB3 H 1 2.945 0.002 . 1 . . . A 10 CYS HB3 . 18300 1 75 . 1 1 10 10 CYS CA C 13 52.922 0.000 . 1 . . . A 10 CYS CA . 18300 1 76 . 1 1 10 10 CYS CB C 13 51.011 0.015 . 1 . . . A 10 CYS CB . 18300 1 77 . 1 1 11 11 ASN H H 1 8.727 0.002 . 1 . . . A 11 ASN H . 18300 1 78 . 1 1 11 11 ASN HA H 1 5.385 0.002 . 1 . . . A 11 ASN HA . 18300 1 79 . 1 1 11 11 ASN HB2 H 1 2.191 0.003 . 1 . . . A 11 ASN HB2 . 18300 1 80 . 1 1 11 11 ASN HB3 H 1 2.925 0.003 . 1 . . . A 11 ASN HB3 . 18300 1 81 . 1 1 11 11 ASN HD21 H 1 7.821 0.000 . 1 . . . A 11 ASN HD21 . 18300 1 82 . 1 1 11 11 ASN HD22 H 1 8.097 0.001 . 1 . . . A 11 ASN HD22 . 18300 1 83 . 1 1 11 11 ASN CA C 13 52.927 0.000 . 1 . . . A 11 ASN CA . 18300 1 84 . 1 1 11 11 ASN CB C 13 42.843 0.015 . 1 . . . A 11 ASN CB . 18300 1 85 . 1 1 12 12 VAL H H 1 8.498 0.001 . 1 . . . A 12 VAL H . 18300 1 86 . 1 1 12 12 VAL HA H 1 3.65 0.001 . 1 . . . A 12 VAL HA . 18300 1 87 . 1 1 12 12 VAL HB H 1 2.192 0.001 . 1 . . . A 12 VAL HB . 18300 1 88 . 1 1 12 12 VAL HG11 H 1 1.044 0.001 . 1 . . . A 12 VAL HG11 . 18300 1 89 . 1 1 12 12 VAL HG12 H 1 1.044 0.001 . 1 . . . A 12 VAL HG12 . 18300 1 90 . 1 1 12 12 VAL HG13 H 1 1.044 0.001 . 1 . . . A 12 VAL HG13 . 18300 1 91 . 1 1 12 12 VAL HG21 H 1 0.995 0.001 . 1 . . . A 12 VAL HG21 . 18300 1 92 . 1 1 12 12 VAL HG22 H 1 0.995 0.001 . 1 . . . A 12 VAL HG22 . 18300 1 93 . 1 1 12 12 VAL HG23 H 1 0.995 0.001 . 1 . . . A 12 VAL HG23 . 18300 1 94 . 1 1 12 12 VAL CA C 13 65.416 0.000 . 1 . . . A 12 VAL CA . 18300 1 95 . 1 1 12 12 VAL CB C 13 31.816 0.000 . 1 . . . A 12 VAL CB . 18300 1 96 . 1 1 12 12 VAL CG1 C 13 21.998 0.000 . 1 . . . A 12 VAL CG1 . 18300 1 97 . 1 1 12 12 VAL CG2 C 13 18.956 0.000 . 1 . . . A 12 VAL CG2 . 18300 1 98 . 1 1 13 13 GLN H H 1 7.749 0.001 . 1 . . . A 13 GLN H . 18300 1 99 . 1 1 13 13 GLN HA H 1 4.273 0.002 . 1 . . . A 13 GLN HA . 18300 1 100 . 1 1 13 13 GLN HB2 H 1 1.446 0.001 . 1 . . . A 13 GLN HB2 . 18300 1 101 . 1 1 13 13 GLN HB3 H 1 1.867 0.002 . 1 . . . A 13 GLN HB3 . 18300 1 102 . 1 1 13 13 GLN HG2 H 1 1.805 0.003 . 1 . . . A 13 GLN HG2 . 18300 1 103 . 1 1 13 13 GLN HG3 H 1 1.805 0.003 . 1 . . . A 13 GLN HG3 . 18300 1 104 . 1 1 13 13 GLN HE21 H 1 6.697 0.000 . 1 . . . A 13 GLN HE21 . 18300 1 105 . 1 1 13 13 GLN HE22 H 1 7.345 0.000 . 1 . . . A 13 GLN HE22 . 18300 1 106 . 1 1 13 13 GLN CA C 13 53.999 0.000 . 1 . . . A 13 GLN CA . 18300 1 107 . 1 1 13 13 GLN CB C 13 30.235 0.000 . 1 . . . A 13 GLN CB . 18300 1 108 . 1 1 13 13 GLN CG C 13 34.206 0.000 . 1 . . . A 13 GLN CG . 18300 1 109 . 1 1 14 14 PHE H H 1 8.178 0.001 . 1 . . . A 14 PHE H . 18300 1 110 . 1 1 14 14 PHE HA H 1 4.832 0.002 . 1 . . . A 14 PHE HA . 18300 1 111 . 1 1 14 14 PHE HB2 H 1 2.637 0.002 . 1 . . . A 14 PHE HB2 . 18300 1 112 . 1 1 14 14 PHE HB3 H 1 3.207 0.001 . 1 . . . A 14 PHE HB3 . 18300 1 113 . 1 1 14 14 PHE HD1 H 1 7.228 0.002 . 3 . . . A 14 PHE HD1 . 18300 1 114 . 1 1 14 14 PHE HD2 H 1 7.228 0.002 . 3 . . . A 14 PHE HD2 . 18300 1 115 . 1 1 14 14 PHE HE1 H 1 7.143 0.002 . 3 . . . A 14 PHE HE1 . 18300 1 116 . 1 1 14 14 PHE HE2 H 1 7.143 0.002 . 3 . . . A 14 PHE HE2 . 18300 1 117 . 1 1 14 14 PHE HZ H 1 7.234 0.001 . 1 . . . A 14 PHE HZ . 18300 1 118 . 1 1 14 14 PHE CA C 13 58.196 0.000 . 1 . . . A 14 PHE CA . 18300 1 119 . 1 1 14 14 PHE CB C 13 42.137 0.000 . 1 . . . A 14 PHE CB . 18300 1 120 . 1 1 14 14 PHE CD1 C 13 130.631 0.000 . 3 . . . A 14 PHE CD1 . 18300 1 121 . 1 1 14 14 PHE CD2 C 13 130.631 0.000 . 3 . . . A 14 PHE CD2 . 18300 1 122 . 1 1 14 14 PHE CE1 C 13 128.968 0.000 . 3 . . . A 14 PHE CE1 . 18300 1 123 . 1 1 14 14 PHE CE2 C 13 128.968 0.000 . 3 . . . A 14 PHE CE2 . 18300 1 124 . 1 1 14 14 PHE CZ C 13 130.602 0.000 . 1 . . . A 14 PHE CZ . 18300 1 125 . 1 1 15 15 TYR H H 1 8.605 0.001 . 1 . . . A 15 TYR H . 18300 1 126 . 1 1 15 15 TYR HA H 1 4.821 0.002 . 1 . . . A 15 TYR HA . 18300 1 127 . 1 1 15 15 TYR HB2 H 1 2.507 0.002 . 1 . . . A 15 TYR HB2 . 18300 1 128 . 1 1 15 15 TYR HB3 H 1 3.204 0.003 . 1 . . . A 15 TYR HB3 . 18300 1 129 . 1 1 15 15 TYR HD1 H 1 7.108 0.001 . 3 . . . A 15 TYR HD1 . 18300 1 130 . 1 1 15 15 TYR HD2 H 1 7.108 0.001 . 3 . . . A 15 TYR HD2 . 18300 1 131 . 1 1 15 15 TYR HE1 H 1 6.5 0.001 . 3 . . . A 15 TYR HE1 . 18300 1 132 . 1 1 15 15 TYR HE2 H 1 6.5 0.001 . 3 . . . A 15 TYR HE2 . 18300 1 133 . 1 1 15 15 TYR CA C 13 57.446 0.000 . 1 . . . A 15 TYR CA . 18300 1 134 . 1 1 15 15 TYR CB C 13 39.031 0.004 . 1 . . . A 15 TYR CB . 18300 1 135 . 1 1 15 15 TYR CD1 C 13 132.676 0.000 . 3 . . . A 15 TYR CD1 . 18300 1 136 . 1 1 15 15 TYR CD2 C 13 132.676 0.000 . 3 . . . A 15 TYR CD2 . 18300 1 137 . 1 1 15 15 TYR CE1 C 13 117.288 0.000 . 3 . . . A 15 TYR CE1 . 18300 1 138 . 1 1 15 15 TYR CE2 C 13 117.288 0.000 . 3 . . . A 15 TYR CE2 . 18300 1 139 . 1 1 16 16 PRO HA H 1 4.267 0.001 . 1 . . . A 16 PRO HA . 18300 1 140 . 1 1 16 16 PRO HB2 H 1 2.205 0.001 . 1 . . . A 16 PRO HB2 . 18300 1 141 . 1 1 16 16 PRO HB3 H 1 2.205 0.001 . 1 . . . A 16 PRO HB3 . 18300 1 142 . 1 1 16 16 PRO HG2 H 1 1.697 0.002 . 1 . . . A 16 PRO HG2 . 18300 1 143 . 1 1 16 16 PRO HG3 H 1 1.697 0.002 . 1 . . . A 16 PRO HG3 . 18300 1 144 . 1 1 16 16 PRO HD2 H 1 3.246 0.001 . 1 . . . A 16 PRO HD2 . 18300 1 145 . 1 1 16 16 PRO HD3 H 1 3.71 0.002 . 1 . . . A 16 PRO HD3 . 18300 1 146 . 1 1 16 16 PRO CA C 13 62.374 0.000 . 1 . . . A 16 PRO CA . 18300 1 147 . 1 1 16 16 PRO CB C 13 31.993 0.000 . 1 . . . A 16 PRO CB . 18300 1 148 . 1 1 16 16 PRO CG C 13 26.462 0.000 . 1 . . . A 16 PRO CG . 18300 1 149 . 1 1 16 16 PRO CD C 13 49.109 0.020 . 1 . . . A 16 PRO CD . 18300 1 150 . 1 1 17 17 CYS H H 1 8.138 0.001 . 1 . . . A 17 CYS H . 18300 1 151 . 1 1 17 17 CYS HA H 1 4.841 0.002 . 1 . . . A 17 CYS HA . 18300 1 152 . 1 1 17 17 CYS HB2 H 1 2.294 0.002 . 1 . . . A 17 CYS HB2 . 18300 1 153 . 1 1 17 17 CYS HB3 H 1 2.294 0.002 . 1 . . . A 17 CYS HB3 . 18300 1 154 . 1 1 17 17 CYS CA C 13 55.895 0.000 . 1 . . . A 17 CYS CA . 18300 1 155 . 1 1 17 17 CYS CB C 13 40.665 0.000 . 1 . . . A 17 CYS CB . 18300 1 156 . 1 1 18 18 CYS H H 1 9.645 0.002 . 1 . . . A 18 CYS H . 18300 1 157 . 1 1 18 18 CYS HA H 1 4.516 0.001 . 1 . . . A 18 CYS HA . 18300 1 158 . 1 1 18 18 CYS HB2 H 1 3.027 0.003 . 1 . . . A 18 CYS HB2 . 18300 1 159 . 1 1 18 18 CYS HB3 H 1 2.18 0.003 . 1 . . . A 18 CYS HB3 . 18300 1 160 . 1 1 18 18 CYS CA C 13 53.001 0.000 . 1 . . . A 18 CYS CA . 18300 1 161 . 1 1 18 18 CYS CB C 13 38.709 0.000 . 1 . . . A 18 CYS CB . 18300 1 162 . 1 1 19 19 PRO HA H 1 4.466 0.001 . 1 . . . A 19 PRO HA . 18300 1 163 . 1 1 19 19 PRO HB2 H 1 2.29 0.001 . 1 . . . A 19 PRO HB2 . 18300 1 164 . 1 1 19 19 PRO HB3 H 1 2.29 0.001 . 1 . . . A 19 PRO HB3 . 18300 1 165 . 1 1 19 19 PRO HG2 H 1 1.989 0.004 . 1 . . . A 19 PRO HG2 . 18300 1 166 . 1 1 19 19 PRO HG3 H 1 1.989 0.004 . 1 . . . A 19 PRO HG3 . 18300 1 167 . 1 1 19 19 PRO HD2 H 1 3.734 0.001 . 1 . . . A 19 PRO HD2 . 18300 1 168 . 1 1 19 19 PRO HD3 H 1 3.85 0.002 . 1 . . . A 19 PRO HD3 . 18300 1 169 . 1 1 19 19 PRO CA C 13 63.016 0.000 . 1 . . . A 19 PRO CA . 18300 1 170 . 1 1 19 19 PRO CB C 13 32.092 0.000 . 1 . . . A 19 PRO CB . 18300 1 171 . 1 1 19 19 PRO CG C 13 32.082 0.000 . 1 . . . A 19 PRO CG . 18300 1 172 . 1 1 19 19 PRO CD C 13 50.502 0.000 . 1 . . . A 19 PRO CD . 18300 1 173 . 1 1 20 20 GLY H H 1 8.51 0.001 . 1 . . . A 20 GLY H . 18300 1 174 . 1 1 20 20 GLY HA2 H 1 3.735 0.002 . 1 . . . A 20 GLY HA2 . 18300 1 175 . 1 1 20 20 GLY HA3 H 1 3.977 0.001 . 1 . . . A 20 GLY HA3 . 18300 1 176 . 1 1 20 20 GLY CA C 13 45.816 0.005 . 1 . . . A 20 GLY CA . 18300 1 177 . 1 1 21 21 LEU H H 1 7.616 0.001 . 1 . . . A 21 LEU H . 18300 1 178 . 1 1 21 21 LEU HA H 1 4.604 0.001 . 1 . . . A 21 LEU HA . 18300 1 179 . 1 1 21 21 LEU HB2 H 1 1.452 0.003 . 1 . . . A 21 LEU HB2 . 18300 1 180 . 1 1 21 21 LEU HB3 H 1 1.835 0.005 . 1 . . . A 21 LEU HB3 . 18300 1 181 . 1 1 21 21 LEU HG H 1 1.605 0.006 . 1 . . . A 21 LEU HG . 18300 1 182 . 1 1 21 21 LEU HD11 H 1 0.932 0.002 . 1 . . . A 21 LEU HD11 . 18300 1 183 . 1 1 21 21 LEU HD12 H 1 0.932 0.002 . 1 . . . A 21 LEU HD12 . 18300 1 184 . 1 1 21 21 LEU HD13 H 1 0.932 0.002 . 1 . . . A 21 LEU HD13 . 18300 1 185 . 1 1 21 21 LEU HD21 H 1 0.917 0.001 . 1 . . . A 21 LEU HD21 . 18300 1 186 . 1 1 21 21 LEU HD22 H 1 0.917 0.001 . 1 . . . A 21 LEU HD22 . 18300 1 187 . 1 1 21 21 LEU HD23 H 1 0.917 0.001 . 1 . . . A 21 LEU HD23 . 18300 1 188 . 1 1 21 21 LEU CA C 13 53.91 0.000 . 1 . . . A 21 LEU CA . 18300 1 189 . 1 1 21 21 LEU CB C 13 43.924 0.010 . 1 . . . A 21 LEU CB . 18300 1 190 . 1 1 21 21 LEU CG C 13 27.006 0.000 . 1 . . . A 21 LEU CG . 18300 1 191 . 1 1 21 21 LEU CD1 C 13 26.097 0.000 . 1 . . . A 21 LEU CD1 . 18300 1 192 . 1 1 21 21 LEU CD2 C 13 22.097 0.000 . 1 . . . A 21 LEU CD2 . 18300 1 193 . 1 1 22 22 GLY H H 1 8.351 0.001 . 1 . . . A 22 GLY H . 18300 1 194 . 1 1 22 22 GLY HA2 H 1 3.649 0.002 . 1 . . . A 22 GLY HA2 . 18300 1 195 . 1 1 22 22 GLY HA3 H 1 4.162 0.001 . 1 . . . A 22 GLY HA3 . 18300 1 196 . 1 1 22 22 GLY CA C 13 46.28 0.005 . 1 . . . A 22 GLY CA . 18300 1 197 . 1 1 23 23 LEU H H 1 7.695 0.001 . 1 . . . A 23 LEU H . 18300 1 198 . 1 1 23 23 LEU HA H 1 4.927 0.002 . 1 . . . A 23 LEU HA . 18300 1 199 . 1 1 23 23 LEU HB2 H 1 1.325 0.002 . 1 . . . A 23 LEU HB2 . 18300 1 200 . 1 1 23 23 LEU HB3 H 1 1.816 0.002 . 1 . . . A 23 LEU HB3 . 18300 1 201 . 1 1 23 23 LEU HG H 1 1.568 0.006 . 1 . . . A 23 LEU HG . 18300 1 202 . 1 1 23 23 LEU HD11 H 1 0.959 0.002 . 1 . . . A 23 LEU HD11 . 18300 1 203 . 1 1 23 23 LEU HD12 H 1 0.959 0.002 . 1 . . . A 23 LEU HD12 . 18300 1 204 . 1 1 23 23 LEU HD13 H 1 0.959 0.002 . 1 . . . A 23 LEU HD13 . 18300 1 205 . 1 1 23 23 LEU HD21 H 1 0.493 0.001 . 1 . . . A 23 LEU HD21 . 18300 1 206 . 1 1 23 23 LEU HD22 H 1 0.493 0.001 . 1 . . . A 23 LEU HD22 . 18300 1 207 . 1 1 23 23 LEU HD23 H 1 0.493 0.001 . 1 . . . A 23 LEU HD23 . 18300 1 208 . 1 1 23 23 LEU CA C 13 50.764 0.000 . 1 . . . A 23 LEU CA . 18300 1 209 . 1 1 23 23 LEU CB C 13 44.26 0.000 . 1 . . . A 23 LEU CB . 18300 1 210 . 1 1 23 23 LEU CG C 13 26.25 0.000 . 1 . . . A 23 LEU CG . 18300 1 211 . 1 1 23 23 LEU CD1 C 13 26.364 0.000 . 1 . . . A 23 LEU CD1 . 18300 1 212 . 1 1 23 23 LEU CD2 C 13 22.857 0.000 . 1 . . . A 23 LEU CD2 . 18300 1 213 . 1 1 24 24 THR H H 1 9.043 0.001 . 1 . . . A 24 THR H . 18300 1 214 . 1 1 24 24 THR HA H 1 4.37 0.001 . 1 . . . A 24 THR HA . 18300 1 215 . 1 1 24 24 THR HB H 1 3.842 0.000 . 1 . . . A 24 THR HB . 18300 1 216 . 1 1 24 24 THR HG21 H 1 1.135 0.001 . 1 . . . A 24 THR HG21 . 18300 1 217 . 1 1 24 24 THR HG22 H 1 1.135 0.001 . 1 . . . A 24 THR HG22 . 18300 1 218 . 1 1 24 24 THR HG23 H 1 1.135 0.001 . 1 . . . A 24 THR HG23 . 18300 1 219 . 1 1 24 24 THR CA C 13 60.616 0.000 . 1 . . . A 24 THR CA . 18300 1 220 . 1 1 24 24 THR CB C 13 70.621 0.000 . 1 . . . A 24 THR CB . 18300 1 221 . 1 1 24 24 THR CG2 C 13 20.625 0.000 . 1 . . . A 24 THR CG2 . 18300 1 222 . 1 1 25 25 CYS H H 1 8.099 0.001 . 1 . . . A 25 CYS H . 18300 1 223 . 1 1 25 25 CYS HA H 1 4.697 0.002 . 1 . . . A 25 CYS HA . 18300 1 224 . 1 1 25 25 CYS HB2 H 1 3.156 0.001 . 1 . . . A 25 CYS HB2 . 18300 1 225 . 1 1 25 25 CYS HB3 H 1 2.783 0.001 . 1 . . . A 25 CYS HB3 . 18300 1 226 . 1 1 25 25 CYS CA C 13 54.828 0.000 . 1 . . . A 25 CYS CA . 18300 1 227 . 1 1 25 25 CYS CB C 13 40.389 0.000 . 1 . . . A 25 CYS CB . 18300 1 228 . 1 1 26 26 ILE H H 1 8.555 0.002 . 1 . . . A 26 ILE H . 18300 1 229 . 1 1 26 26 ILE HA H 1 4.628 0.002 . 1 . . . A 26 ILE HA . 18300 1 230 . 1 1 26 26 ILE HB H 1 2.085 0.002 . 1 . . . A 26 ILE HB . 18300 1 231 . 1 1 26 26 ILE HG12 H 1 1.181 0.002 . 1 . . . A 26 ILE HG12 . 18300 1 232 . 1 1 26 26 ILE HG13 H 1 1.637 0.002 . 1 . . . A 26 ILE HG13 . 18300 1 233 . 1 1 26 26 ILE HG21 H 1 0.847 0.001 . 1 . . . A 26 ILE HG21 . 18300 1 234 . 1 1 26 26 ILE HG22 H 1 0.847 0.001 . 1 . . . A 26 ILE HG22 . 18300 1 235 . 1 1 26 26 ILE HG23 H 1 0.847 0.001 . 1 . . . A 26 ILE HG23 . 18300 1 236 . 1 1 26 26 ILE HD11 H 1 0.717 0.001 . 1 . . . A 26 ILE HD11 . 18300 1 237 . 1 1 26 26 ILE HD12 H 1 0.717 0.001 . 1 . . . A 26 ILE HD12 . 18300 1 238 . 1 1 26 26 ILE HD13 H 1 0.717 0.001 . 1 . . . A 26 ILE HD13 . 18300 1 239 . 1 1 26 26 ILE CA C 13 56.991 0.000 . 1 . . . A 26 ILE CA . 18300 1 240 . 1 1 26 26 ILE CB C 13 41.001 0.000 . 1 . . . A 26 ILE CB . 18300 1 241 . 1 1 26 26 ILE CG1 C 13 26.665 0.000 . 1 . . . A 26 ILE CG1 . 18300 1 242 . 1 1 26 26 ILE CG2 C 13 15.993 0.000 . 1 . . . A 26 ILE CG2 . 18300 1 243 . 1 1 26 26 ILE CD1 C 13 11.909 0.000 . 1 . . . A 26 ILE CD1 . 18300 1 244 . 1 1 27 27 PRO HA H 1 4.543 0.001 . 1 . . . A 27 PRO HA . 18300 1 245 . 1 1 27 27 PRO HB2 H 1 2.394 0.000 . 1 . . . A 27 PRO HB2 . 18300 1 246 . 1 1 27 27 PRO HB3 H 1 2.139 0.002 . 1 . . . A 27 PRO HB3 . 18300 1 247 . 1 1 27 27 PRO HG2 H 1 1.95 0.002 . 1 . . . A 27 PRO HG2 . 18300 1 248 . 1 1 27 27 PRO HG3 H 1 2.393 0.001 . 1 . . . A 27 PRO HG3 . 18300 1 249 . 1 1 27 27 PRO HD2 H 1 3.695 0.002 . 1 . . . A 27 PRO HD2 . 18300 1 250 . 1 1 27 27 PRO HD3 H 1 4.142 0.002 . 1 . . . A 27 PRO HD3 . 18300 1 251 . 1 1 27 27 PRO CA C 13 64.33 0.000 . 1 . . . A 27 PRO CA . 18300 1 252 . 1 1 27 27 PRO CB C 13 33.85 0.000 . 1 . . . A 27 PRO CB . 18300 1 253 . 1 1 27 27 PRO CG C 13 25.257 0.000 . 1 . . . A 27 PRO CG . 18300 1 254 . 1 1 27 27 PRO CD C 13 49.86 0.010 . 1 . . . A 27 PRO CD . 18300 1 255 . 1 1 28 28 GLY H H 1 7.88 0.001 . 1 . . . A 28 GLY H . 18300 1 256 . 1 1 28 28 GLY HA2 H 1 3.061 0.001 . 1 . . . A 28 GLY HA2 . 18300 1 257 . 1 1 28 28 GLY HA3 H 1 3.632 0.001 . 1 . . . A 28 GLY HA3 . 18300 1 258 . 1 1 28 28 GLY CA C 13 47.075 0.000 . 1 . . . A 28 GLY CA . 18300 1 259 . 1 1 29 29 ASN H H 1 7.996 0.001 . 1 . . . A 29 ASN H . 18300 1 260 . 1 1 29 29 ASN HA H 1 5.021 0.001 . 1 . . . A 29 ASN HA . 18300 1 261 . 1 1 29 29 ASN HB2 H 1 2.246 0.001 . 1 . . . A 29 ASN HB2 . 18300 1 262 . 1 1 29 29 ASN HB3 H 1 3.012 0.002 . 1 . . . A 29 ASN HB3 . 18300 1 263 . 1 1 29 29 ASN HD21 H 1 6.998 0.001 . 1 . . . A 29 ASN HD21 . 18300 1 264 . 1 1 29 29 ASN HD22 H 1 7.662 0.001 . 1 . . . A 29 ASN HD22 . 18300 1 265 . 1 1 29 29 ASN CA C 13 50.907 0.000 . 1 . . . A 29 ASN CA . 18300 1 266 . 1 1 29 29 ASN CB C 13 38.69 0.000 . 1 . . . A 29 ASN CB . 18300 1 267 . 1 1 30 30 PRO HA H 1 4.354 0.001 . 1 . . . A 30 PRO HA . 18300 1 268 . 1 1 30 30 PRO HB2 H 1 2.125 0.001 . 1 . . . A 30 PRO HB2 . 18300 1 269 . 1 1 30 30 PRO HB3 H 1 2.046 0.004 . 1 . . . A 30 PRO HB3 . 18300 1 270 . 1 1 30 30 PRO HG2 H 1 1.754 0.002 . 1 . . . A 30 PRO HG2 . 18300 1 271 . 1 1 30 30 PRO HG3 H 1 2.016 0.001 . 1 . . . A 30 PRO HG3 . 18300 1 272 . 1 1 30 30 PRO HD2 H 1 3.563 0.002 . 1 . . . A 30 PRO HD2 . 18300 1 273 . 1 1 30 30 PRO HD3 H 1 3.563 0.002 . 1 . . . A 30 PRO HD3 . 18300 1 274 . 1 1 30 30 PRO CA C 13 63.52 0.000 . 1 . . . A 30 PRO CA . 18300 1 275 . 1 1 30 30 PRO CB C 13 34.734 0.005 . 1 . . . A 30 PRO CB . 18300 1 276 . 1 1 30 30 PRO CG C 13 23.584 0.019 . 1 . . . A 30 PRO CG . 18300 1 277 . 1 1 30 30 PRO CD C 13 50.038 0.000 . 1 . . . A 30 PRO CD . 18300 1 278 . 1 1 31 31 ASP H H 1 8.148 0.002 . 1 . . . A 31 ASP H . 18300 1 279 . 1 1 31 31 ASP HA H 1 5.861 0.002 . 1 . . . A 31 ASP HA . 18300 1 280 . 1 1 31 31 ASP HB2 H 1 2.998 0.001 . 1 . . . A 31 ASP HB2 . 18300 1 281 . 1 1 31 31 ASP HB3 H 1 3.069 0.006 . 1 . . . A 31 ASP HB3 . 18300 1 282 . 1 1 31 31 ASP CA C 13 52.483 0.000 . 1 . . . A 31 ASP CA . 18300 1 283 . 1 1 31 31 ASP CB C 13 40.028 0.005 . 1 . . . A 31 ASP CB . 18300 1 284 . 1 1 32 32 GLY H H 1 8.459 0.001 . 1 . . . A 32 GLY H . 18300 1 285 . 1 1 32 32 GLY HA2 H 1 3.767 0.001 . 1 . . . A 32 GLY HA2 . 18300 1 286 . 1 1 32 32 GLY HA3 H 1 4.147 0.001 . 1 . . . A 32 GLY HA3 . 18300 1 287 . 1 1 32 32 GLY CA C 13 47.046 0.009 . 1 . . . A 32 GLY CA . 18300 1 288 . 1 1 33 33 THR H H 1 8.667 0.001 . 1 . . . A 33 THR H . 18300 1 289 . 1 1 33 33 THR HA H 1 4.835 0.004 . 1 . . . A 33 THR HA . 18300 1 290 . 1 1 33 33 THR HB H 1 3.703 0.002 . 1 . . . A 33 THR HB . 18300 1 291 . 1 1 33 33 THR HG21 H 1 0.792 0.001 . 1 . . . A 33 THR HG21 . 18300 1 292 . 1 1 33 33 THR HG22 H 1 0.792 0.001 . 1 . . . A 33 THR HG22 . 18300 1 293 . 1 1 33 33 THR HG23 H 1 0.792 0.001 . 1 . . . A 33 THR HG23 . 18300 1 294 . 1 1 33 33 THR CA C 13 61.752 0.000 . 1 . . . A 33 THR CA . 18300 1 295 . 1 1 33 33 THR CB C 13 71.796 0.000 . 1 . . . A 33 THR CB . 18300 1 296 . 1 1 33 33 THR CG2 C 13 21.114 0.000 . 1 . . . A 33 THR CG2 . 18300 1 297 . 1 1 34 34 CYS H H 1 8.253 0.001 . 1 . . . A 34 CYS H . 18300 1 298 . 1 1 34 34 CYS HA H 1 5.129 0.002 . 1 . . . A 34 CYS HA . 18300 1 299 . 1 1 34 34 CYS HB2 H 1 3.316 0.002 . 1 . . . A 34 CYS HB2 . 18300 1 300 . 1 1 34 34 CYS HB3 H 1 2.597 0.003 . 1 . . . A 34 CYS HB3 . 18300 1 301 . 1 1 34 34 CYS CA C 13 56.349 0.000 . 1 . . . A 34 CYS CA . 18300 1 302 . 1 1 34 34 CYS CB C 13 42.033 0.035 . 1 . . . A 34 CYS CB . 18300 1 303 . 1 1 35 35 TYR H H 1 9.299 0.001 . 1 . . . A 35 TYR H . 18300 1 304 . 1 1 35 35 TYR HA H 1 4.856 0.000 . 1 . . . A 35 TYR HA . 18300 1 305 . 1 1 35 35 TYR HB2 H 1 2.603 0.001 . 1 . . . A 35 TYR HB2 . 18300 1 306 . 1 1 35 35 TYR HB3 H 1 3.075 0.001 . 1 . . . A 35 TYR HB3 . 18300 1 307 . 1 1 35 35 TYR HD1 H 1 7.189 0.001 . 3 . . . A 35 TYR HD1 . 18300 1 308 . 1 1 35 35 TYR HD2 H 1 7.189 0.001 . 3 . . . A 35 TYR HD2 . 18300 1 309 . 1 1 35 35 TYR HE1 H 1 6.696 0.002 . 3 . . . A 35 TYR HE1 . 18300 1 310 . 1 1 35 35 TYR HE2 H 1 6.696 0.002 . 3 . . . A 35 TYR HE2 . 18300 1 311 . 1 1 35 35 TYR CA C 13 56.725 0.000 . 1 . . . A 35 TYR CA . 18300 1 312 . 1 1 35 35 TYR CB C 13 42.482 0.000 . 1 . . . A 35 TYR CB . 18300 1 313 . 1 1 35 35 TYR CD1 C 13 133.032 0.000 . 3 . . . A 35 TYR CD1 . 18300 1 314 . 1 1 35 35 TYR CD2 C 13 133.032 0.000 . 3 . . . A 35 TYR CD2 . 18300 1 315 . 1 1 35 35 TYR CE1 C 13 117.229 0.000 . 3 . . . A 35 TYR CE1 . 18300 1 316 . 1 1 35 35 TYR CE2 C 13 117.229 0.000 . 3 . . . A 35 TYR CE2 . 18300 1 317 . 1 1 36 36 TYR H H 1 8.548 0.001 . 1 . . . A 36 TYR H . 18300 1 318 . 1 1 36 36 TYR HA H 1 4.827 0.004 . 1 . . . A 36 TYR HA . 18300 1 319 . 1 1 36 36 TYR HB2 H 1 2.743 0.003 . 1 . . . A 36 TYR HB2 . 18300 1 320 . 1 1 36 36 TYR HB3 H 1 3.032 0.001 . 1 . . . A 36 TYR HB3 . 18300 1 321 . 1 1 36 36 TYR HD1 H 1 7.147 0.001 . 3 . . . A 36 TYR HD1 . 18300 1 322 . 1 1 36 36 TYR HD2 H 1 7.147 0.001 . 3 . . . A 36 TYR HD2 . 18300 1 323 . 1 1 36 36 TYR HE1 H 1 6.772 0.001 . 3 . . . A 36 TYR HE1 . 18300 1 324 . 1 1 36 36 TYR HE2 H 1 6.772 0.001 . 3 . . . A 36 TYR HE2 . 18300 1 325 . 1 1 36 36 TYR CA C 13 58.241 0.000 . 1 . . . A 36 TYR CA . 18300 1 326 . 1 1 36 36 TYR CB C 13 39.095 0.000 . 1 . . . A 36 TYR CB . 18300 1 327 . 1 1 36 36 TYR CD1 C 13 133.012 0.000 . 3 . . . A 36 TYR CD1 . 18300 1 328 . 1 1 36 36 TYR CD2 C 13 133.012 0.000 . 3 . . . A 36 TYR CD2 . 18300 1 329 . 1 1 36 36 TYR CE1 C 13 117.762 0.000 . 3 . . . A 36 TYR CE1 . 18300 1 330 . 1 1 36 36 TYR CE2 C 13 117.762 0.000 . 3 . . . A 36 TYR CE2 . 18300 1 331 . 1 1 37 37 LEU H H 1 8.345 0.001 . 1 . . . A 37 LEU H . 18300 1 332 . 1 1 37 37 LEU HA H 1 4.275 0.001 . 1 . . . A 37 LEU HA . 18300 1 333 . 1 1 37 37 LEU HB2 H 1 1.567 0.000 . 1 . . . A 37 LEU HB2 . 18300 1 334 . 1 1 37 37 LEU HB3 H 1 1.567 0.000 . 1 . . . A 37 LEU HB3 . 18300 1 335 . 1 1 37 37 LEU HG H 1 1.571 0.001 . 1 . . . A 37 LEU HG . 18300 1 336 . 1 1 37 37 LEU HD11 H 1 0.873 0.006 . 1 . . . A 37 LEU HD11 . 18300 1 337 . 1 1 37 37 LEU HD12 H 1 0.873 0.006 . 1 . . . A 37 LEU HD12 . 18300 1 338 . 1 1 37 37 LEU HD13 H 1 0.873 0.006 . 1 . . . A 37 LEU HD13 . 18300 1 339 . 1 1 37 37 LEU HD21 H 1 0.873 0.006 . 1 . . . A 37 LEU HD21 . 18300 1 340 . 1 1 37 37 LEU HD22 H 1 0.873 0.006 . 1 . . . A 37 LEU HD22 . 18300 1 341 . 1 1 37 37 LEU HD23 H 1 0.873 0.006 . 1 . . . A 37 LEU HD23 . 18300 1 342 . 1 1 37 37 LEU CA C 13 57.416 0.000 . 1 . . . A 37 LEU CA . 18300 1 343 . 1 1 37 37 LEU CB C 13 42.947 0.000 . 1 . . . A 37 LEU CB . 18300 1 344 . 1 1 37 37 LEU CG C 13 26.29 0.000 . 1 . . . A 37 LEU CG . 18300 1 345 . 1 1 37 37 LEU CD1 C 13 24.536 0.000 . 1 . . . A 37 LEU CD1 . 18300 1 346 . 1 1 37 37 LEU CD2 C 13 23.569 0.000 . 1 . . . A 37 LEU CD2 . 18300 1 stop_ save_