data_31158 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31158 _Entry.Title ; Backbone Modification in the GA Module of Protein PAB: beta3-residues at positions 20 and 24 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-04-05 _Entry.Accession_date 2024-04-05 _Entry.Last_release_date 2024-04-12 _Entry.Original_release_date 2024-04-12 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Y. Lin Y. . . . 31158 2 W. Horne W. S. . . 31158 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PROTEIN BINDING' . 31158 'designed variant' . 31158 'helix bundle' . 31158 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31158 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 354 31158 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 . . 2024-05-31 . original BMRB . 31158 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9BB2 'BMRB Entry Tracking System' 31158 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31158 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38753977 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Backbone Modification in a Protein Hydrophobic Core ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chemistry _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2024 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Y. Lin Y. . . . 31158 1 2 W. Horne W. S. . . 31158 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31158 _Assembly.ID 1 _Assembly.Name 'Peptostreptococcal albumin-binding protein' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 31158 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31158 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; LKNAKEDAIAELKKAGITSX FYFXAINKAKTVEEVNALKN EILKAHAX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 48 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5209.000 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . LEU . 31158 1 2 . LYS . 31158 1 3 . ASN . 31158 1 4 . ALA . 31158 1 5 . LYS . 31158 1 6 . GLU . 31158 1 7 . ASP . 31158 1 8 . ALA . 31158 1 9 . ILE . 31158 1 10 . ALA . 31158 1 11 . GLU . 31158 1 12 . LEU . 31158 1 13 . LYS . 31158 1 14 . LYS . 31158 1 15 . ALA . 31158 1 16 . GLY . 31158 1 17 . ILE . 31158 1 18 . THR . 31158 1 19 . SER . 31158 1 20 . B3D . 31158 1 21 . PHE . 31158 1 22 . TYR . 31158 1 23 . PHE . 31158 1 24 . B3X . 31158 1 25 . ALA . 31158 1 26 . ILE . 31158 1 27 . ASN . 31158 1 28 . LYS . 31158 1 29 . ALA . 31158 1 30 . LYS . 31158 1 31 . THR . 31158 1 32 . VAL . 31158 1 33 . GLU . 31158 1 34 . GLU . 31158 1 35 . VAL . 31158 1 36 . ASN . 31158 1 37 . ALA . 31158 1 38 . LEU . 31158 1 39 . LYS . 31158 1 40 . ASN . 31158 1 41 . GLU . 31158 1 42 . ILE . 31158 1 43 . LEU . 31158 1 44 . LYS . 31158 1 45 . ALA . 31158 1 46 . HIS . 31158 1 47 . ALA . 31158 1 48 . NH2 . 31158 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 . LEU 1 1 31158 1 . LYS 2 2 31158 1 . ASN 3 3 31158 1 . ALA 4 4 31158 1 . LYS 5 5 31158 1 . GLU 6 6 31158 1 . ASP 7 7 31158 1 . ALA 8 8 31158 1 . ILE 9 9 31158 1 . ALA 10 10 31158 1 . GLU 11 11 31158 1 . LEU 12 12 31158 1 . LYS 13 13 31158 1 . LYS 14 14 31158 1 . ALA 15 15 31158 1 . GLY 16 16 31158 1 . ILE 17 17 31158 1 . THR 18 18 31158 1 . SER 19 19 31158 1 . B3D 20 20 31158 1 . PHE 21 21 31158 1 . TYR 22 22 31158 1 . PHE 23 23 31158 1 . B3X 24 24 31158 1 . ALA 25 25 31158 1 . ILE 26 26 31158 1 . ASN 27 27 31158 1 . LYS 28 28 31158 1 . ALA 29 29 31158 1 . LYS 30 30 31158 1 . THR 31 31 31158 1 . VAL 32 32 31158 1 . GLU 33 33 31158 1 . GLU 34 34 31158 1 . VAL 35 35 31158 1 . ASN 36 36 31158 1 . ALA 37 37 31158 1 . LEU 38 38 31158 1 . LYS 39 39 31158 1 . ASN 40 40 31158 1 . GLU 41 41 31158 1 . ILE 42 42 31158 1 . LEU 43 43 31158 1 . LYS 44 44 31158 1 . ALA 45 45 31158 1 . HIS 46 46 31158 1 . ALA 47 47 31158 1 . NH2 48 48 31158 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 31158 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 1260 organism . 'Finegoldia magna' 'Finegoldia magna' . . Bacteria . Finegoldia magna . . . . . . . . . . . . . 31158 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 31158 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 31158 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_B3D _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_B3D _Chem_comp.Entry_ID 31158 _Chem_comp.ID B3D _Chem_comp.Provenance PDB _Chem_comp.Name '3-AMINOPENTANEDIOIC ACID' _Chem_comp.Type PEPTIDE-LIKE _Chem_comp.BMRB_code B3D _Chem_comp.PDB_code B3D _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code D _Chem_comp.Three_letter_code B3D _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 10 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10) _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ASP _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 BETA-HOMOASPARTATE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O4' _Chem_comp.Formula_weight 147.129 _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 Corina _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 BBJIPMIXTXKYLZ-UHFFFAOYSA-N InChIKey InChI 1.03 31158 B3D C(C(CC(=O)O)N)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 31158 B3D C(C(CC(=O)O)N)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 31158 B3D InChI=1S/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10) InChI InChI 1.03 31158 B3D NC(CC(O)=O)CC(O)=O SMILES CACTVS 3.370 31158 B3D NC(CC(O)=O)CC(O)=O SMILES_CANONICAL CACTVS 3.370 31158 B3D O=C(O)CC(N)CC(=O)O SMILES ACDLabs 12.01 31158 B3D 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 '3-aminopentanedioic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 31158 B3D '3-azanylpentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 31158 B3D 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 OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 N N . . . . -3.773 . -8.508 . -0.815 . 3.689 -0.647 0.077 1 . 31158 B3D CD CD CD CD . C . . N 0 . . . 1 N N . . . . -2.684 . -8.200 . -1.360 . 2.471 -0.086 0.147 2 . 31158 B3D OE2 OE2 OE2 OE2 . O . . N 0 . . . 1 N N . . . . -2.435 . -8.502 . -2.546 . 2.360 1.085 0.421 3 . 31158 B3D CG CG CG CG . C . . N 0 . . . 1 N N . . . . -1.591 . -7.486 . -0.614 . 1.242 -0.918 -0.117 4 . 31158 B3D CB CB CB CB . C . . N 0 . . . 1 N N . . . . -1.931 . -6.074 . -0.121 . -0.005 -0.045 0.025 5 . 31158 B3D N N N N . N . . N 0 . . . 1 N N . . . . -2.878 . -5.366 . -0.972 . -0.003 0.987 -1.020 6 . 31158 B3D CA CA CA CA . C . . N 0 . . . 1 N N . . . . -0.617 . -5.300 . -0.074 . -1.256 -0.914 -0.120 7 . 31158 B3D C C C C . C . . N 0 . . . 1 N N . . . . -0.677 . -4.342 . 1.091 . -2.482 -0.078 0.142 8 . 31158 B3D O O O O . O . . N 0 . . . 1 N N . . . . -0.421 . -4.723 . 2.241 . -2.368 1.093 0.417 9 . 31158 B3D OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . -1.038 . -3.093 . 0.784 . -3.702 -0.634 0.071 10 . 31158 B3D HE1 HE1 HE1 HOE1 . H . . N 0 . . . 1 N N . . . . -4.318 . -8.976 . -1.437 . 4.447 -0.073 0.255 11 . 31158 B3D HG3 HG3 HG3 HG1 . H . . N 0 . . . 1 N N . . . . -1.327 . -8.095 . 0.263 . 1.288 -1.324 -1.128 12 . 31158 B3D HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 N N . . . . -0.721 . -7.410 . -1.282 . 1.197 -1.737 0.601 13 . 31158 B3D HB HB HB HB . H . . N 0 . . . 1 N N . . . . -2.334 . -6.146 . 0.900 . -0.005 0.431 1.006 14 . 31158 B3D H H H HN1 . H . . N 0 . . . 1 N N . . . . -3.053 . -4.457 . -0.593 . 0.780 1.615 -0.907 15 . 31158 B3D H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . -2.496 . -5.275 . -1.892 . -0.003 0.571 -1.939 16 . 31158 B3D HA1 HA1 HA1 HA1 . H . . N 0 . . . 1 N N . . . . 0.222 . -5.998 . 0.061 . -1.302 -1.319 -1.130 17 . 31158 B3D HA2 HA2 HA2 HA2 . H . . N 0 . . . 1 N N . . . . -0.481 . -4.740 . -1.011 . -1.214 -1.733 0.599 18 . 31158 B3D HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -1.063 . -2.567 . 1.575 . -4.458 -0.058 0.247 19 . 31158 B3D 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 OE1 CD N N 1 . 31158 B3D 2 . SING OE1 HE1 N N 2 . 31158 B3D 3 . DOUB CD OE2 N N 3 . 31158 B3D 4 . SING CD CG N N 4 . 31158 B3D 5 . SING CG CB N N 5 . 31158 B3D 6 . SING CG HG3 N N 6 . 31158 B3D 7 . SING CG HG2 N N 7 . 31158 B3D 8 . SING CB N N N 8 . 31158 B3D 9 . SING CB CA N N 9 . 31158 B3D 10 . SING CB HB N N 10 . 31158 B3D 11 . SING N H N N 11 . 31158 B3D 12 . SING N H2 N N 12 . 31158 B3D 13 . SING CA C N N 13 . 31158 B3D 14 . SING CA HA1 N N 14 . 31158 B3D 15 . SING CA HA2 N N 15 . 31158 B3D 16 . SING C OXT N N 16 . 31158 B3D 17 . DOUB C O N N 17 . 31158 B3D 18 . SING OXT HXT N N 18 . 31158 B3D stop_ save_ save_chem_comp_B3X _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_B3X _Chem_comp.Entry_ID 31158 _Chem_comp.ID B3X _Chem_comp.Provenance PDB _Chem_comp.Name '(3S)-3,5-DIAMINO-5-OXOPENTANOIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code B3X _Chem_comp.PDB_code B3X _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code N _Chem_comp.Three_letter_code B3X _Chem_comp.Number_atoms_all 20 _Chem_comp.Number_atoms_nh 10 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H10N2O3/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ASN _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 H10 N2 O3' _Chem_comp.Formula_weight 146.144 _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 'OpenEye/OEToolkits V1.4.2' _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 C(C(CC(=O)O)N)C(=O)N SMILES 'OpenEye OEToolkits' 1.5.0 31158 B3X C([C@@H](CC(=O)O)N)C(=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31158 B3X InChI=1S/C5H10N2O3/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 InChI InChI 1.03 31158 B3X N[C@@H](CC(N)=O)CC(O)=O SMILES_CANONICAL CACTVS 3.341 31158 B3X N[CH](CC(N)=O)CC(O)=O SMILES CACTVS 3.341 31158 B3X O=C(N)CC(N)CC(=O)O SMILES ACDLabs 10.04 31158 B3X XOYSDPUJMJWCBH-VKHMYHEASA-N InChIKey InChI 1.03 31158 B3X 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 '(3S)-3,5-diamino-5-oxo-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31158 B3X '(3S)-3,5-diamino-5-oxopentanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 31158 B3X 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 OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 N N . . . . -5.125 . -9.871 . 19.976 . -1.020 -2.900 0.220 1 . 31158 B3X CD CD CD CD . C . . N 0 . . . 1 N N . . . . -4.304 . -9.526 . 19.167 . -0.885 -1.746 -0.176 2 . 31158 B3X NE2 NE2 NE2 NE2 . N . . N 0 . . . 1 N N . . . . -4.581 . -9.434 . 17.854 . -1.904 -1.009 -0.737 3 . 31158 B3X CG CG CG CG . C . . N 0 . . . 1 N N . . . . -2.897 . -9.234 . 19.649 . 0.436 -0.995 -0.152 4 . 31158 B3X CB CB CB CB . C . . S 0 . . . 1 N N . . . . -2.801 . -7.909 . 20.465 . 1.343 -1.371 1.031 5 . 31158 B3X N N N N . N . . N 0 . . . 1 N N . . . . -3.455 . -6.848 . 19.718 . 0.607 -1.105 2.273 6 . 31158 B3X CA CA CA CA . C . . N 0 . . . 1 N N . . . . -1.352 . -7.543 . 20.669 . 2.637 -0.544 1.073 7 . 31158 B3X C C C C . C . . N 0 . . . 1 N N . . . . -1.154 . -6.646 . 21.864 . 3.516 -0.777 -0.130 8 . 31158 B3X O O O O . O . . N 0 . . . 1 N N . . . . -1.300 . -7.114 . 22.989 . 3.628 -1.860 -0.692 9 . 31158 B3X OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . -0.828 . -5.391 . 21.624 . 4.190 0.333 -0.518 10 . 31158 B3X HE21 HE21 HE21 1HE2 . H . . N 0 . . . 0 N N . . . . -3.742 . -9.166 . 17.380 . -1.719 -0.066 -1.065 11 . 31158 B3X HE22 HE22 HE22 2HE2 . H . . N 0 . . . 0 N N . . . . -5.469 . -9.603 . 17.427 . -2.838 -1.396 -0.828 12 . 31158 B3X HG3 HG3 HG3 1HG . H . . N 0 . . . 1 N N . . . . -2.572 . -10.063 . 20.295 . 0.928 -1.247 -1.102 13 . 31158 B3X HG2 HG2 HG2 2HG . H . . N 0 . . . 1 N N . . . . -2.257 . -9.126 . 18.761 . 0.250 0.086 -0.165 14 . 31158 B3X HB HB HB HB . H . . N 0 . . . 1 N N . . . . -3.287 . -8.042 . 21.443 . 1.587 -2.439 0.999 15 . 31158 B3X H H H 1HN . H . . N 0 . . . 1 N N . . . . -3.605 . -6.062 . 20.317 . -0.091 -1.758 2.544 16 . 31158 B3X H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . -2.876 . -6.576 . 18.950 . 0.691 -0.200 2.675 17 . 31158 B3X HA1 HA1 HA1 1HA . H . . N 0 . . . 1 N N . . . . -0.776 . -8.467 . 20.825 . 3.198 -0.726 1.998 18 . 31158 B3X HA2 HA2 HA2 2HA . H . . N 0 . . . 1 N N . . . . -1.011 . -6.999 . 19.776 . 2.411 0.531 1.076 19 . 31158 B3X HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -0.729 . -4.926 . 22.447 . 4.784 0.221 -1.289 20 . 31158 B3X 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 . DOUB OE1 CD N N 1 . 31158 B3X 2 . SING CD NE2 N N 2 . 31158 B3X 3 . SING CD CG N N 3 . 31158 B3X 4 . SING NE2 HE21 N N 4 . 31158 B3X 5 . SING NE2 HE22 N N 5 . 31158 B3X 6 . SING CG CB N N 6 . 31158 B3X 7 . SING CG HG3 N N 7 . 31158 B3X 8 . SING CG HG2 N N 8 . 31158 B3X 9 . SING CB N N N 9 . 31158 B3X 10 . SING CB CA N N 10 . 31158 B3X 11 . SING CB HB N N 11 . 31158 B3X 12 . SING N H N N 12 . 31158 B3X 13 . SING N H2 N N 13 . 31158 B3X 14 . SING CA C N N 14 . 31158 B3X 15 . SING CA HA1 N N 15 . 31158 B3X 16 . SING CA HA2 N N 16 . 31158 B3X 17 . SING C OXT N N 17 . 31158 B3X 18 . DOUB C O N N 18 . 31158 B3X 19 . SING OXT HXT N N 19 . 31158 B3X stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 31158 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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 'H2 N' _Chem_comp.Formula_weight 16.023 _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 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _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 InChI=1/H3N/h1H3 InChI InChI 1.02b 31158 NH2 N SMILES ACDLabs 10.04 31158 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 31158 NH2 [NH2] SMILES CACTVS 3.341 31158 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 31158 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 31158 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31158 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 31158 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 31158 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 31158 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 31158 NH2 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 HN1 N N 1 . 31158 NH2 2 . SING N HN2 N N 2 . 31158 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31158 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM GA Module of Protein PAB: beta3 residues at positions 20 and 24, 0.2 mM DSS, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'GA Module of Protein PAB: beta3 residues at positions 20 and 24' 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 31158 1 2 DSS 'natural abundance' . . . . . . 0.2 . . mM . . . . 31158 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 31158 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 1 . mM 31158 1 pH 6 . pH* 31158 1 pressure 1 . atm 31158 1 temperature 283 . K 31158 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31158 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 31158 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31158 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31158 _Software.ID 2 _Software.Type . _Software.Name Poky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Manthey, Tonelli, Clos II, Rahimi, Markley and Lee' . . 31158 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31158 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31158 _Software.ID 3 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 31158 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31158 3 'structure calculation' . 31158 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 31158 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 31158 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANCE . 700 . . . 31158 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 31158 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31158 1 2 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31158 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31158 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 31158 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31158 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 31158 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 31158 1 2 '2D 1H-1H COSY' . . . 31158 1 3 '2D 1H-1H NOESY' . . . 31158 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 LEU HA H 1 4.250 . . 1 . . . . A 1 LEU HA . 31158 1 2 . 1 . 1 1 1 LEU HB2 H 1 1.595 . . 2 . . . . A 1 LEU HB2 . 31158 1 3 . 1 . 1 1 1 LEU HB3 H 1 1.595 . . 2 . . . . A 1 LEU HB3 . 31158 1 4 . 1 . 1 1 1 LEU HG H 1 1.685 . . 1 . . . . A 1 LEU HG . 31158 1 5 . 1 . 1 1 1 LEU HD11 H 1 0.895 . . 2 . . . . A 1 LEU HD11 . 31158 1 6 . 1 . 1 1 1 LEU HD12 H 1 0.895 . . 2 . . . . A 1 LEU HD12 . 31158 1 7 . 1 . 1 1 1 LEU HD13 H 1 0.895 . . 2 . . . . A 1 LEU HD13 . 31158 1 8 . 1 . 1 1 1 LEU HD21 H 1 0.940 . . 2 . . . . A 1 LEU HD21 . 31158 1 9 . 1 . 1 1 1 LEU HD22 H 1 0.940 . . 2 . . . . A 1 LEU HD22 . 31158 1 10 . 1 . 1 1 1 LEU HD23 H 1 0.940 . . 2 . . . . A 1 LEU HD23 . 31158 1 11 . 1 . 1 2 2 LYS HA H 1 4.233 . . 1 . . . . A 2 LYS HA . 31158 1 12 . 1 . 1 2 2 LYS HB2 H 1 1.824 . . 2 . . . . A 2 LYS HB2 . 31158 1 13 . 1 . 1 2 2 LYS HB3 H 1 1.824 . . 2 . . . . A 2 LYS HB3 . 31158 1 14 . 1 . 1 2 2 LYS HG2 H 1 1.490 . . 2 . . . . A 2 LYS HG2 . 31158 1 15 . 1 . 1 2 2 LYS HG3 H 1 1.490 . . 2 . . . . A 2 LYS HG3 . 31158 1 16 . 1 . 1 2 2 LYS HD2 H 1 1.680 . . 2 . . . . A 2 LYS HD2 . 31158 1 17 . 1 . 1 2 2 LYS HD3 H 1 1.680 . . 2 . . . . A 2 LYS HD3 . 31158 1 18 . 1 . 1 2 2 LYS HE2 H 1 2.979 . . 2 . . . . A 2 LYS HE2 . 31158 1 19 . 1 . 1 2 2 LYS HE3 H 1 2.979 . . 2 . . . . A 2 LYS HE3 . 31158 1 20 . 1 . 1 3 3 ASN H H 1 8.666 . . 1 . . . . A 3 ASN H . 31158 1 21 . 1 . 1 3 3 ASN HA H 1 4.656 . . 1 . . . . A 3 ASN HA . 31158 1 22 . 1 . 1 3 3 ASN HB2 H 1 2.975 . . 2 . . . . A 3 ASN HB2 . 31158 1 23 . 1 . 1 3 3 ASN HB3 H 1 2.841 . . 2 . . . . A 3 ASN HB3 . 31158 1 24 . 1 . 1 3 3 ASN HD21 H 1 7.154 . . 2 . . . . A 3 ASN HD21 . 31158 1 25 . 1 . 1 3 3 ASN HD22 H 1 7.789 . . 2 . . . . A 3 ASN HD22 . 31158 1 26 . 1 . 1 4 4 ALA H H 1 8.710 . . 1 . . . . A 4 ALA H . 31158 1 27 . 1 . 1 4 4 ALA HA H 1 4.165 . . 1 . . . . A 4 ALA HA . 31158 1 28 . 1 . 1 4 4 ALA HB1 H 1 1.598 . . 1 . . . . A 4 ALA HB1 . 31158 1 29 . 1 . 1 4 4 ALA HB2 H 1 1.598 . . 1 . . . . A 4 ALA HB2 . 31158 1 30 . 1 . 1 4 4 ALA HB3 H 1 1.598 . . 1 . . . . A 4 ALA HB3 . 31158 1 31 . 1 . 1 5 5 LYS H H 1 8.138 . . 1 . . . . A 5 LYS H . 31158 1 32 . 1 . 1 5 5 LYS HA H 1 3.725 . . 1 . . . . A 5 LYS HA . 31158 1 33 . 1 . 1 5 5 LYS HB2 H 1 1.973 . . 2 . . . . A 5 LYS HB2 . 31158 1 34 . 1 . 1 5 5 LYS HB3 H 1 1.973 . . 2 . . . . A 5 LYS HB3 . 31158 1 35 . 1 . 1 5 5 LYS HG2 H 1 1.386 . . 2 . . . . A 5 LYS HG2 . 31158 1 36 . 1 . 1 5 5 LYS HG3 H 1 1.315 . . 2 . . . . A 5 LYS HG3 . 31158 1 37 . 1 . 1 5 5 LYS HD2 H 1 1.899 . . 2 . . . . A 5 LYS HD2 . 31158 1 38 . 1 . 1 5 5 LYS HD3 H 1 1.727 . . 2 . . . . A 5 LYS HD3 . 31158 1 39 . 1 . 1 5 5 LYS HE2 H 1 3.327 . . 2 . . . . A 5 LYS HE2 . 31158 1 40 . 1 . 1 5 5 LYS HE3 H 1 2.683 . . 2 . . . . A 5 LYS HE3 . 31158 1 41 . 1 . 1 6 6 GLU H H 1 8.021 . . 1 . . . . A 6 GLU H . 31158 1 42 . 1 . 1 6 6 GLU HA H 1 3.847 . . 1 . . . . A 6 GLU HA . 31158 1 43 . 1 . 1 6 6 GLU HB2 H 1 2.021 . . 2 . . . . A 6 GLU HB2 . 31158 1 44 . 1 . 1 6 6 GLU HB3 H 1 1.988 . . 2 . . . . A 6 GLU HB3 . 31158 1 45 . 1 . 1 6 6 GLU HG2 H 1 2.426 . . 2 . . . . A 6 GLU HG2 . 31158 1 46 . 1 . 1 6 6 GLU HG3 H 1 2.260 . . 2 . . . . A 6 GLU HG3 . 31158 1 47 . 1 . 1 7 7 ASP H H 1 8.622 . . 1 . . . . A 7 ASP H . 31158 1 48 . 1 . 1 7 7 ASP HA H 1 4.394 . . 1 . . . . A 7 ASP HA . 31158 1 49 . 1 . 1 7 7 ASP HB2 H 1 2.660 . . 2 . . . . A 7 ASP HB2 . 31158 1 50 . 1 . 1 7 7 ASP HB3 H 1 2.660 . . 2 . . . . A 7 ASP HB3 . 31158 1 51 . 1 . 1 8 8 ALA H H 1 7.974 . . 1 . . . . A 8 ALA H . 31158 1 52 . 1 . 1 8 8 ALA HA H 1 4.063 . . 1 . . . . A 8 ALA HA . 31158 1 53 . 1 . 1 8 8 ALA HB1 H 1 1.442 . . 1 . . . . A 8 ALA HB1 . 31158 1 54 . 1 . 1 8 8 ALA HB2 H 1 1.442 . . 1 . . . . A 8 ALA HB2 . 31158 1 55 . 1 . 1 8 8 ALA HB3 H 1 1.442 . . 1 . . . . A 8 ALA HB3 . 31158 1 56 . 1 . 1 9 9 ILE H H 1 8.151 . . 1 . . . . A 9 ILE H . 31158 1 57 . 1 . 1 9 9 ILE HA H 1 3.181 . . 1 . . . . A 9 ILE HA . 31158 1 58 . 1 . 1 9 9 ILE HB H 1 1.577 . . 1 . . . . A 9 ILE HB . 31158 1 59 . 1 . 1 9 9 ILE HG12 H 1 1.755 . . 2 . . . . A 9 ILE HG12 . 31158 1 60 . 1 . 1 9 9 ILE HG13 H 1 0.610 . . 2 . . . . A 9 ILE HG13 . 31158 1 61 . 1 . 1 9 9 ILE HG21 H 1 0.055 . . 1 . . . . A 9 ILE HG21 . 31158 1 62 . 1 . 1 9 9 ILE HG22 H 1 0.055 . . 1 . . . . A 9 ILE HG22 . 31158 1 63 . 1 . 1 9 9 ILE HG23 H 1 0.055 . . 1 . . . . A 9 ILE HG23 . 31158 1 64 . 1 . 1 9 9 ILE HD11 H 1 0.769 . . 1 . . . . A 9 ILE HD11 . 31158 1 65 . 1 . 1 9 9 ILE HD12 H 1 0.769 . . 1 . . . . A 9 ILE HD12 . 31158 1 66 . 1 . 1 9 9 ILE HD13 H 1 0.769 . . 1 . . . . A 9 ILE HD13 . 31158 1 67 . 1 . 1 10 10 ALA H H 1 8.009 . . 1 . . . . A 10 ALA H . 31158 1 68 . 1 . 1 10 10 ALA HA H 1 3.971 . . 1 . . . . A 10 ALA HA . 31158 1 69 . 1 . 1 10 10 ALA HB1 H 1 1.495 . . 1 . . . . A 10 ALA HB1 . 31158 1 70 . 1 . 1 10 10 ALA HB2 H 1 1.495 . . 1 . . . . A 10 ALA HB2 . 31158 1 71 . 1 . 1 10 10 ALA HB3 H 1 1.495 . . 1 . . . . A 10 ALA HB3 . 31158 1 72 . 1 . 1 11 11 GLU H H 1 8.128 . . 1 . . . . A 11 GLU H . 31158 1 73 . 1 . 1 11 11 GLU HA H 1 3.964 . . 1 . . . . A 11 GLU HA . 31158 1 74 . 1 . 1 11 11 GLU HB2 H 1 2.185 . . 2 . . . . A 11 GLU HB2 . 31158 1 75 . 1 . 1 11 11 GLU HB3 H 1 2.079 . . 2 . . . . A 11 GLU HB3 . 31158 1 76 . 1 . 1 11 11 GLU HG2 H 1 2.432 . . 2 . . . . A 11 GLU HG2 . 31158 1 77 . 1 . 1 11 11 GLU HG3 H 1 2.432 . . 2 . . . . A 11 GLU HG3 . 31158 1 78 . 1 . 1 12 12 LEU H H 1 8.385 . . 1 . . . . A 12 LEU H . 31158 1 79 . 1 . 1 12 12 LEU HA H 1 4.018 . . 1 . . . . A 12 LEU HA . 31158 1 80 . 1 . 1 12 12 LEU HB2 H 1 2.279 . . 2 . . . . A 12 LEU HB2 . 31158 1 81 . 1 . 1 12 12 LEU HB3 H 1 1.486 . . 2 . . . . A 12 LEU HB3 . 31158 1 82 . 1 . 1 12 12 LEU HG H 1 2.077 . . 1 . . . . A 12 LEU HG . 31158 1 83 . 1 . 1 12 12 LEU HD11 H 1 0.884 . . 2 . . . . A 12 LEU HD11 . 31158 1 84 . 1 . 1 12 12 LEU HD12 H 1 0.884 . . 2 . . . . A 12 LEU HD12 . 31158 1 85 . 1 . 1 12 12 LEU HD13 H 1 0.884 . . 2 . . . . A 12 LEU HD13 . 31158 1 86 . 1 . 1 12 12 LEU HD21 H 1 0.918 . . 2 . . . . A 12 LEU HD21 . 31158 1 87 . 1 . 1 12 12 LEU HD22 H 1 0.918 . . 2 . . . . A 12 LEU HD22 . 31158 1 88 . 1 . 1 12 12 LEU HD23 H 1 0.918 . . 2 . . . . A 12 LEU HD23 . 31158 1 89 . 1 . 1 13 13 LYS H H 1 8.726 . . 1 . . . . A 13 LYS H . 31158 1 90 . 1 . 1 13 13 LYS HA H 1 4.379 . . 1 . . . . A 13 LYS HA . 31158 1 91 . 1 . 1 13 13 LYS HB2 H 1 1.830 . . 2 . . . . A 13 LYS HB2 . 31158 1 92 . 1 . 1 13 13 LYS HB3 H 1 1.830 . . 2 . . . . A 13 LYS HB3 . 31158 1 93 . 1 . 1 13 13 LYS HG2 H 1 1.591 . . 2 . . . . A 13 LYS HG2 . 31158 1 94 . 1 . 1 13 13 LYS HG3 H 1 1.591 . . 2 . . . . A 13 LYS HG3 . 31158 1 95 . 1 . 1 13 13 LYS HD2 H 1 1.508 . . 2 . . . . A 13 LYS HD2 . 31158 1 96 . 1 . 1 13 13 LYS HD3 H 1 1.508 . . 2 . . . . A 13 LYS HD3 . 31158 1 97 . 1 . 1 13 13 LYS HE2 H 1 2.856 . . 2 . . . . A 13 LYS HE2 . 31158 1 98 . 1 . 1 13 13 LYS HE3 H 1 2.477 . . 2 . . . . A 13 LYS HE3 . 31158 1 99 . 1 . 1 14 14 LYS H H 1 8.087 . . 1 . . . . A 14 LYS H . 31158 1 100 . 1 . 1 14 14 LYS HA H 1 4.074 . . 1 . . . . A 14 LYS HA . 31158 1 101 . 1 . 1 14 14 LYS HB2 H 1 1.991 . . 2 . . . . A 14 LYS HB2 . 31158 1 102 . 1 . 1 14 14 LYS HB3 H 1 1.931 . . 2 . . . . A 14 LYS HB3 . 31158 1 103 . 1 . 1 14 14 LYS HG2 H 1 1.593 . . 2 . . . . A 14 LYS HG2 . 31158 1 104 . 1 . 1 14 14 LYS HG3 H 1 1.593 . . 2 . . . . A 14 LYS HG3 . 31158 1 105 . 1 . 1 14 14 LYS HD2 H 1 1.696 . . 2 . . . . A 14 LYS HD2 . 31158 1 106 . 1 . 1 14 14 LYS HD3 H 1 1.696 . . 2 . . . . A 14 LYS HD3 . 31158 1 107 . 1 . 1 14 14 LYS HE2 H 1 2.968 . . 2 . . . . A 14 LYS HE2 . 31158 1 108 . 1 . 1 14 14 LYS HE3 H 1 2.968 . . 2 . . . . A 14 LYS HE3 . 31158 1 109 . 1 . 1 15 15 ALA H H 1 7.456 . . 1 . . . . A 15 ALA H . 31158 1 110 . 1 . 1 15 15 ALA HA H 1 4.430 . . 1 . . . . A 15 ALA HA . 31158 1 111 . 1 . 1 15 15 ALA HB1 H 1 1.523 . . 1 . . . . A 15 ALA HB1 . 31158 1 112 . 1 . 1 15 15 ALA HB2 H 1 1.523 . . 1 . . . . A 15 ALA HB2 . 31158 1 113 . 1 . 1 15 15 ALA HB3 H 1 1.523 . . 1 . . . . A 15 ALA HB3 . 31158 1 114 . 1 . 1 16 16 GLY H H 1 7.867 . . 1 . . . . A 16 GLY H . 31158 1 115 . 1 . 1 16 16 GLY HA2 H 1 4.356 . . 2 . . . . A 16 GLY HA2 . 31158 1 116 . 1 . 1 16 16 GLY HA3 H 1 3.714 . . 2 . . . . A 16 GLY HA3 . 31158 1 117 . 1 . 1 17 17 ILE H H 1 8.055 . . 1 . . . . A 17 ILE H . 31158 1 118 . 1 . 1 17 17 ILE HA H 1 3.985 . . 1 . . . . A 17 ILE HA . 31158 1 119 . 1 . 1 17 17 ILE HB H 1 1.753 . . 1 . . . . A 17 ILE HB . 31158 1 120 . 1 . 1 17 17 ILE HG12 H 1 1.037 . . 1 . . . . A 17 ILE HG12 . 31158 1 121 . 1 . 1 17 17 ILE HG13 H 1 0.723 . . 1 . . . . A 17 ILE HG13 . 31158 1 122 . 1 . 1 17 17 ILE HG21 H 1 0.810 . . 1 . . . . A 17 ILE HG21 . 31158 1 123 . 1 . 1 17 17 ILE HG22 H 1 0.810 . . 1 . . . . A 17 ILE HG22 . 31158 1 124 . 1 . 1 17 17 ILE HG23 H 1 0.810 . . 1 . . . . A 17 ILE HG23 . 31158 1 125 . 1 . 1 17 17 ILE HD11 H 1 0.588 . . 1 . . . . A 17 ILE HD11 . 31158 1 126 . 1 . 1 17 17 ILE HD12 H 1 0.588 . . 1 . . . . A 17 ILE HD12 . 31158 1 127 . 1 . 1 17 17 ILE HD13 H 1 0.588 . . 1 . . . . A 17 ILE HD13 . 31158 1 128 . 1 . 1 18 18 THR H H 1 8.470 . . 1 . . . . A 18 THR H . 31158 1 129 . 1 . 1 18 18 THR HA H 1 4.594 . . 1 . . . . A 18 THR HA . 31158 1 130 . 1 . 1 18 18 THR HB H 1 4.410 . . 1 . . . . A 18 THR HB . 31158 1 131 . 1 . 1 18 18 THR HG21 H 1 1.175 . . 1 . . . . A 18 THR HG21 . 31158 1 132 . 1 . 1 18 18 THR HG22 H 1 1.175 . . 1 . . . . A 18 THR HG22 . 31158 1 133 . 1 . 1 18 18 THR HG23 H 1 1.175 . . 1 . . . . A 18 THR HG23 . 31158 1 134 . 1 . 1 19 19 SER H H 1 6.131 . . 1 . . . . A 19 SER H . 31158 1 135 . 1 . 1 19 19 SER HA H 1 4.203 . . 1 . . . . A 19 SER HA . 31158 1 136 . 1 . 1 19 19 SER HB2 H 1 3.593 . . 2 . . . . A 19 SER HB2 . 31158 1 137 . 1 . 1 19 19 SER HB3 H 1 3.410 . . 2 . . . . A 19 SER HB3 . 31158 1 138 . 1 . 1 20 20 B3D H H 1 8.286 . . 1 . . . . A 20 B3D H . 31158 1 139 . 1 . 1 20 20 B3D HA H 1 4.194 . . 1 . . . . A 20 B3D HA . 31158 1 140 . 1 . 1 20 20 B3D HB1 H 1 2.370 . . 2 . . . . A 20 B3D HB1 . 31158 1 141 . 1 . 1 20 20 B3D HB2 H 1 2.590 . . 2 . . . . A 20 B3D HB2 . 31158 1 142 . 1 . 1 20 20 B3D HG2 H 1 2.485 . . 2 . . . . A 20 B3D HG2 . 31158 1 143 . 1 . 1 20 20 B3D HG3 H 1 2.485 . . 2 . . . . A 20 B3D HG3 . 31158 1 144 . 1 . 1 21 21 PHE H H 1 8.295 . . 1 . . . . A 21 PHE H . 31158 1 145 . 1 . 1 21 21 PHE HA H 1 4.049 . . 1 . . . . A 21 PHE HA . 31158 1 146 . 1 . 1 21 21 PHE HB2 H 1 3.006 . . 2 . . . . A 21 PHE HB2 . 31158 1 147 . 1 . 1 21 21 PHE HB3 H 1 2.510 . . 2 . . . . A 21 PHE HB3 . 31158 1 148 . 1 . 1 21 21 PHE HD1 H 1 6.661 . . 3 . . . . A 21 PHE HD1 . 31158 1 149 . 1 . 1 21 21 PHE HD2 H 1 6.661 . . 3 . . . . A 21 PHE HD2 . 31158 1 150 . 1 . 1 21 21 PHE HE1 H 1 7.134 . . 3 . . . . A 21 PHE HE1 . 31158 1 151 . 1 . 1 21 21 PHE HE2 H 1 7.134 . . 3 . . . . A 21 PHE HE2 . 31158 1 152 . 1 . 1 21 21 PHE HZ H 1 7.200 . . 1 . . . . A 21 PHE HZ . 31158 1 153 . 1 . 1 22 22 TYR H H 1 7.949 . . 1 . . . . A 22 TYR H . 31158 1 154 . 1 . 1 22 22 TYR HA H 1 4.536 . . 1 . . . . A 22 TYR HA . 31158 1 155 . 1 . 1 22 22 TYR HB2 H 1 2.949 . . 2 . . . . A 22 TYR HB2 . 31158 1 156 . 1 . 1 22 22 TYR HB3 H 1 2.828 . . 2 . . . . A 22 TYR HB3 . 31158 1 157 . 1 . 1 22 22 TYR HD1 H 1 7.049 . . 3 . . . . A 22 TYR HD1 . 31158 1 158 . 1 . 1 22 22 TYR HD2 H 1 7.049 . . 3 . . . . A 22 TYR HD2 . 31158 1 159 . 1 . 1 22 22 TYR HE1 H 1 6.955 . . 3 . . . . A 22 TYR HE1 . 31158 1 160 . 1 . 1 22 22 TYR HE2 H 1 6.955 . . 3 . . . . A 22 TYR HE2 . 31158 1 161 . 1 . 1 23 23 PHE H H 1 8.239 . . 1 . . . . A 23 PHE H . 31158 1 162 . 1 . 1 23 23 PHE HA H 1 4.513 . . 1 . . . . A 23 PHE HA . 31158 1 163 . 1 . 1 23 23 PHE HB2 H 1 3.334 . . 2 . . . . A 23 PHE HB2 . 31158 1 164 . 1 . 1 23 23 PHE HB3 H 1 3.248 . . 2 . . . . A 23 PHE HB3 . 31158 1 165 . 1 . 1 23 23 PHE HD1 H 1 7.076 . . 3 . . . . A 23 PHE HD1 . 31158 1 166 . 1 . 1 23 23 PHE HD2 H 1 7.076 . . 3 . . . . A 23 PHE HD2 . 31158 1 167 . 1 . 1 23 23 PHE HE1 H 1 7.211 . . 3 . . . . A 23 PHE HE1 . 31158 1 168 . 1 . 1 23 23 PHE HE2 H 1 7.211 . . 3 . . . . A 23 PHE HE2 . 31158 1 169 . 1 . 1 23 23 PHE HZ H 1 7.329 . . 1 . . . . A 23 PHE HZ . 31158 1 170 . 1 . 1 24 24 B3X H H 1 8.308 . . 1 . . . . A 24 B3X H . 31158 1 171 . 1 . 1 24 24 B3X HA H 1 4.641 . . 1 . . . . A 24 B3X HA . 31158 1 172 . 1 . 1 24 24 B3X HB1 H 1 2.248 . . 2 . . . . A 24 B3X HB1 . 31158 1 173 . 1 . 1 24 24 B3X HB2 H 1 2.455 . . 2 . . . . A 24 B3X HB2 . 31158 1 174 . 1 . 1 24 24 B3X HE21 H 1 7.165 . . 2 . . . . A 24 B3X HE21 . 31158 1 175 . 1 . 1 24 24 B3X HE22 H 1 7.873 . . 2 . . . . A 24 B3X HE22 . 31158 1 176 . 1 . 1 24 24 B3X HG2 H 1 2.518 . . 2 . . . . A 24 B3X HG2 . 31158 1 177 . 1 . 1 24 24 B3X HG3 H 1 2.729 . . 2 . . . . A 24 B3X HG3 . 31158 1 178 . 1 . 1 25 25 ALA H H 1 7.587 . . 1 . . . . A 25 ALA H . 31158 1 179 . 1 . 1 25 25 ALA HA H 1 3.832 . . 1 . . . . A 25 ALA HA . 31158 1 180 . 1 . 1 25 25 ALA HB1 H 1 1.528 . . 1 . . . . A 25 ALA HB1 . 31158 1 181 . 1 . 1 25 25 ALA HB2 H 1 1.528 . . 1 . . . . A 25 ALA HB2 . 31158 1 182 . 1 . 1 25 25 ALA HB3 H 1 1.528 . . 1 . . . . A 25 ALA HB3 . 31158 1 183 . 1 . 1 26 26 ILE H H 1 8.578 . . 1 . . . . A 26 ILE H . 31158 1 184 . 1 . 1 26 26 ILE HA H 1 3.655 . . 1 . . . . A 26 ILE HA . 31158 1 185 . 1 . 1 26 26 ILE HB H 1 2.406 . . 1 . . . . A 26 ILE HB . 31158 1 186 . 1 . 1 26 26 ILE HG12 H 1 1.646 . . 2 . . . . A 26 ILE HG12 . 31158 1 187 . 1 . 1 26 26 ILE HG13 H 1 1.473 . . 2 . . . . A 26 ILE HG13 . 31158 1 188 . 1 . 1 26 26 ILE HG21 H 1 0.970 . . 1 . . . . A 26 ILE HG21 . 31158 1 189 . 1 . 1 26 26 ILE HG22 H 1 0.970 . . 1 . . . . A 26 ILE HG22 . 31158 1 190 . 1 . 1 26 26 ILE HG23 H 1 0.970 . . 1 . . . . A 26 ILE HG23 . 31158 1 191 . 1 . 1 26 26 ILE HD11 H 1 0.789 . . 1 . . . . A 26 ILE HD11 . 31158 1 192 . 1 . 1 26 26 ILE HD12 H 1 0.789 . . 1 . . . . A 26 ILE HD12 . 31158 1 193 . 1 . 1 26 26 ILE HD13 H 1 0.789 . . 1 . . . . A 26 ILE HD13 . 31158 1 194 . 1 . 1 27 27 ASN H H 1 8.090 . . 1 . . . . A 27 ASN H . 31158 1 195 . 1 . 1 27 27 ASN HA H 1 4.582 . . 1 . . . . A 27 ASN HA . 31158 1 196 . 1 . 1 27 27 ASN HB2 H 1 2.927 . . 2 . . . . A 27 ASN HB2 . 31158 1 197 . 1 . 1 27 27 ASN HB3 H 1 2.792 . . 2 . . . . A 27 ASN HB3 . 31158 1 198 . 1 . 1 27 27 ASN HD21 H 1 6.717 . . 2 . . . . A 27 ASN HD21 . 31158 1 199 . 1 . 1 27 27 ASN HD22 H 1 7.332 . . 2 . . . . A 27 ASN HD22 . 31158 1 200 . 1 . 1 28 28 LYS H H 1 8.045 . . 1 . . . . A 28 LYS H . 31158 1 201 . 1 . 1 28 28 LYS HA H 1 4.249 . . 1 . . . . A 28 LYS HA . 31158 1 202 . 1 . 1 28 28 LYS HB2 H 1 1.853 . . 2 . . . . A 28 LYS HB2 . 31158 1 203 . 1 . 1 28 28 LYS HB3 H 1 1.773 . . 2 . . . . A 28 LYS HB3 . 31158 1 204 . 1 . 1 28 28 LYS HG2 H 1 1.532 . . 2 . . . . A 28 LYS HG2 . 31158 1 205 . 1 . 1 28 28 LYS HG3 H 1 1.532 . . 2 . . . . A 28 LYS HG3 . 31158 1 206 . 1 . 1 28 28 LYS HD2 H 1 1.562 . . 2 . . . . A 28 LYS HD2 . 31158 1 207 . 1 . 1 28 28 LYS HD3 H 1 1.562 . . 2 . . . . A 28 LYS HD3 . 31158 1 208 . 1 . 1 28 28 LYS HE2 H 1 2.897 . . 2 . . . . A 28 LYS HE2 . 31158 1 209 . 1 . 1 28 28 LYS HE3 H 1 2.897 . . 2 . . . . A 28 LYS HE3 . 31158 1 210 . 1 . 1 29 29 ALA H H 1 7.460 . . 1 . . . . A 29 ALA H . 31158 1 211 . 1 . 1 29 29 ALA HA H 1 4.172 . . 1 . . . . A 29 ALA HA . 31158 1 212 . 1 . 1 29 29 ALA HB1 H 1 1.520 . . 1 . . . . A 29 ALA HB1 . 31158 1 213 . 1 . 1 29 29 ALA HB2 H 1 1.520 . . 1 . . . . A 29 ALA HB2 . 31158 1 214 . 1 . 1 29 29 ALA HB3 H 1 1.520 . . 1 . . . . A 29 ALA HB3 . 31158 1 215 . 1 . 1 30 30 LYS H H 1 8.790 . . 1 . . . . A 30 LYS H . 31158 1 216 . 1 . 1 30 30 LYS HA H 1 4.357 . . 1 . . . . A 30 LYS HA . 31158 1 217 . 1 . 1 30 30 LYS HB2 H 1 2.011 . . 2 . . . . A 30 LYS HB2 . 31158 1 218 . 1 . 1 30 30 LYS HB3 H 1 1.978 . . 2 . . . . A 30 LYS HB3 . 31158 1 219 . 1 . 1 30 30 LYS HG2 H 1 1.709 . . 2 . . . . A 30 LYS HG2 . 31158 1 220 . 1 . 1 30 30 LYS HG3 H 1 1.546 . . 2 . . . . A 30 LYS HG3 . 31158 1 221 . 1 . 1 30 30 LYS HD2 H 1 1.764 . . 2 . . . . A 30 LYS HD2 . 31158 1 222 . 1 . 1 30 30 LYS HD3 H 1 1.764 . . 2 . . . . A 30 LYS HD3 . 31158 1 223 . 1 . 1 30 30 LYS HE2 H 1 3.083 . . 2 . . . . A 30 LYS HE2 . 31158 1 224 . 1 . 1 30 30 LYS HE3 H 1 3.083 . . 2 . . . . A 30 LYS HE3 . 31158 1 225 . 1 . 1 31 31 THR H H 1 7.337 . . 1 . . . . A 31 THR H . 31158 1 226 . 1 . 1 31 31 THR HA H 1 4.880 . . 1 . . . . A 31 THR HA . 31158 1 227 . 1 . 1 31 31 THR HB H 1 4.740 . . 1 . . . . A 31 THR HB . 31158 1 228 . 1 . 1 31 31 THR HG21 H 1 1.263 . . 1 . . . . A 31 THR HG21 . 31158 1 229 . 1 . 1 31 31 THR HG22 H 1 1.263 . . 1 . . . . A 31 THR HG22 . 31158 1 230 . 1 . 1 31 31 THR HG23 H 1 1.263 . . 1 . . . . A 31 THR HG23 . 31158 1 231 . 1 . 1 32 32 VAL H H 1 9.047 . . 1 . . . . A 32 VAL H . 31158 1 232 . 1 . 1 32 32 VAL HA H 1 3.509 . . 1 . . . . A 32 VAL HA . 31158 1 233 . 1 . 1 32 32 VAL HB H 1 2.057 . . 1 . . . . A 32 VAL HB . 31158 1 234 . 1 . 1 32 32 VAL HG11 H 1 0.958 . . 2 . . . . A 32 VAL HG11 . 31158 1 235 . 1 . 1 32 32 VAL HG12 H 1 0.958 . . 2 . . . . A 32 VAL HG12 . 31158 1 236 . 1 . 1 32 32 VAL HG13 H 1 0.958 . . 2 . . . . A 32 VAL HG13 . 31158 1 237 . 1 . 1 32 32 VAL HG21 H 1 1.064 . . 2 . . . . A 32 VAL HG21 . 31158 1 238 . 1 . 1 32 32 VAL HG22 H 1 1.064 . . 2 . . . . A 32 VAL HG22 . 31158 1 239 . 1 . 1 32 32 VAL HG23 H 1 1.064 . . 2 . . . . A 32 VAL HG23 . 31158 1 240 . 1 . 1 33 33 GLU H H 1 8.860 . . 1 . . . . A 33 GLU H . 31158 1 241 . 1 . 1 33 33 GLU HA H 1 4.059 . . 1 . . . . A 33 GLU HA . 31158 1 242 . 1 . 1 33 33 GLU HB2 H 1 2.139 . . 2 . . . . A 33 GLU HB2 . 31158 1 243 . 1 . 1 33 33 GLU HB3 H 1 1.957 . . 2 . . . . A 33 GLU HB3 . 31158 1 244 . 1 . 1 33 33 GLU HG2 H 1 2.515 . . 2 . . . . A 33 GLU HG2 . 31158 1 245 . 1 . 1 33 33 GLU HG3 H 1 2.298 . . 2 . . . . A 33 GLU HG3 . 31158 1 246 . 1 . 1 34 34 GLU H H 1 8.052 . . 1 . . . . A 34 GLU H . 31158 1 247 . 1 . 1 34 34 GLU HA H 1 4.130 . . 1 . . . . A 34 GLU HA . 31158 1 248 . 1 . 1 34 34 GLU HB2 H 1 2.213 . . 2 . . . . A 34 GLU HB2 . 31158 1 249 . 1 . 1 34 34 GLU HB3 H 1 2.213 . . 2 . . . . A 34 GLU HB3 . 31158 1 250 . 1 . 1 34 34 GLU HG2 H 1 2.476 . . 2 . . . . A 34 GLU HG2 . 31158 1 251 . 1 . 1 34 34 GLU HG3 H 1 2.293 . . 2 . . . . A 34 GLU HG3 . 31158 1 252 . 1 . 1 35 35 VAL H H 1 7.995 . . 1 . . . . A 35 VAL H . 31158 1 253 . 1 . 1 35 35 VAL HA H 1 3.323 . . 1 . . . . A 35 VAL HA . 31158 1 254 . 1 . 1 35 35 VAL HB H 1 2.341 . . 1 . . . . A 35 VAL HB . 31158 1 255 . 1 . 1 35 35 VAL HG11 H 1 0.805 . . 2 . . . . A 35 VAL HG11 . 31158 1 256 . 1 . 1 35 35 VAL HG12 H 1 0.805 . . 2 . . . . A 35 VAL HG12 . 31158 1 257 . 1 . 1 35 35 VAL HG13 H 1 0.805 . . 2 . . . . A 35 VAL HG13 . 31158 1 258 . 1 . 1 35 35 VAL HG21 H 1 1.054 . . 2 . . . . A 35 VAL HG21 . 31158 1 259 . 1 . 1 35 35 VAL HG22 H 1 1.054 . . 2 . . . . A 35 VAL HG22 . 31158 1 260 . 1 . 1 35 35 VAL HG23 H 1 1.054 . . 2 . . . . A 35 VAL HG23 . 31158 1 261 . 1 . 1 36 36 ASN H H 1 8.400 . . 1 . . . . A 36 ASN H . 31158 1 262 . 1 . 1 36 36 ASN HA H 1 4.347 . . 1 . . . . A 36 ASN HA . 31158 1 263 . 1 . 1 36 36 ASN HB2 H 1 2.812 . . 2 . . . . A 36 ASN HB2 . 31158 1 264 . 1 . 1 36 36 ASN HB3 H 1 2.775 . . 2 . . . . A 36 ASN HB3 . 31158 1 265 . 1 . 1 36 36 ASN HD21 H 1 6.991 . . 2 . . . . A 36 ASN HD21 . 31158 1 266 . 1 . 1 36 36 ASN HD22 H 1 7.683 . . 2 . . . . A 36 ASN HD22 . 31158 1 267 . 1 . 1 37 37 ALA H H 1 8.183 . . 1 . . . . A 37 ALA H . 31158 1 268 . 1 . 1 37 37 ALA HA H 1 4.206 . . 1 . . . . A 37 ALA HA . 31158 1 269 . 1 . 1 37 37 ALA HB1 H 1 1.544 . . 1 . . . . A 37 ALA HB1 . 31158 1 270 . 1 . 1 37 37 ALA HB2 H 1 1.544 . . 1 . . . . A 37 ALA HB2 . 31158 1 271 . 1 . 1 37 37 ALA HB3 H 1 1.544 . . 1 . . . . A 37 ALA HB3 . 31158 1 272 . 1 . 1 38 38 LEU H H 1 8.303 . . 1 . . . . A 38 LEU H . 31158 1 273 . 1 . 1 38 38 LEU HA H 1 4.136 . . 1 . . . . A 38 LEU HA . 31158 1 274 . 1 . 1 38 38 LEU HB2 H 1 1.989 . . 2 . . . . A 38 LEU HB2 . 31158 1 275 . 1 . 1 38 38 LEU HB3 H 1 1.374 . . 2 . . . . A 38 LEU HB3 . 31158 1 276 . 1 . 1 38 38 LEU HG H 1 1.811 . . 1 . . . . A 38 LEU HG . 31158 1 277 . 1 . 1 38 38 LEU HD11 H 1 0.882 . . 2 . . . . A 38 LEU HD11 . 31158 1 278 . 1 . 1 38 38 LEU HD12 H 1 0.882 . . 2 . . . . A 38 LEU HD12 . 31158 1 279 . 1 . 1 38 38 LEU HD13 H 1 0.882 . . 2 . . . . A 38 LEU HD13 . 31158 1 280 . 1 . 1 38 38 LEU HD21 H 1 0.927 . . 2 . . . . A 38 LEU HD21 . 31158 1 281 . 1 . 1 38 38 LEU HD22 H 1 0.927 . . 2 . . . . A 38 LEU HD22 . 31158 1 282 . 1 . 1 38 38 LEU HD23 H 1 0.927 . . 2 . . . . A 38 LEU HD23 . 31158 1 283 . 1 . 1 39 39 LYS H H 1 8.677 . . 1 . . . . A 39 LYS H . 31158 1 284 . 1 . 1 39 39 LYS HA H 1 3.753 . . 1 . . . . A 39 LYS HA . 31158 1 285 . 1 . 1 39 39 LYS HB2 H 1 2.021 . . 2 . . . . A 39 LYS HB2 . 31158 1 286 . 1 . 1 39 39 LYS HB3 H 1 2.021 . . 2 . . . . A 39 LYS HB3 . 31158 1 287 . 1 . 1 39 39 LYS HG2 H 1 1.510 . . 2 . . . . A 39 LYS HG2 . 31158 1 288 . 1 . 1 39 39 LYS HG3 H 1 1.300 . . 2 . . . . A 39 LYS HG3 . 31158 1 289 . 1 . 1 39 39 LYS HD2 H 1 1.798 . . 2 . . . . A 39 LYS HD2 . 31158 1 290 . 1 . 1 39 39 LYS HD3 H 1 1.536 . . 2 . . . . A 39 LYS HD3 . 31158 1 291 . 1 . 1 39 39 LYS HE2 H 1 2.952 . . 2 . . . . A 39 LYS HE2 . 31158 1 292 . 1 . 1 39 39 LYS HE3 H 1 2.764 . . 2 . . . . A 39 LYS HE3 . 31158 1 293 . 1 . 1 40 40 ASN H H 1 8.144 . . 1 . . . . A 40 ASN H . 31158 1 294 . 1 . 1 40 40 ASN HA H 1 4.470 . . 1 . . . . A 40 ASN HA . 31158 1 295 . 1 . 1 40 40 ASN HB2 H 1 2.907 . . 2 . . . . A 40 ASN HB2 . 31158 1 296 . 1 . 1 40 40 ASN HB3 H 1 2.758 . . 2 . . . . A 40 ASN HB3 . 31158 1 297 . 1 . 1 40 40 ASN HD21 H 1 6.993 . . 2 . . . . A 40 ASN HD21 . 31158 1 298 . 1 . 1 40 40 ASN HD22 H 1 7.550 . . 2 . . . . A 40 ASN HD22 . 31158 1 299 . 1 . 1 41 41 GLU H H 1 8.175 . . 1 . . . . A 41 GLU H . 31158 1 300 . 1 . 1 41 41 GLU HA H 1 4.065 . . 1 . . . . A 41 GLU HA . 31158 1 301 . 1 . 1 41 41 GLU HB2 H 1 2.245 . . 2 . . . . A 41 GLU HB2 . 31158 1 302 . 1 . 1 41 41 GLU HB3 H 1 2.200 . . 2 . . . . A 41 GLU HB3 . 31158 1 303 . 1 . 1 41 41 GLU HG2 H 1 2.353 . . 2 . . . . A 41 GLU HG2 . 31158 1 304 . 1 . 1 41 41 GLU HG3 H 1 2.353 . . 2 . . . . A 41 GLU HG3 . 31158 1 305 . 1 . 1 42 42 ILE H H 1 8.460 . . 1 . . . . A 42 ILE H . 31158 1 306 . 1 . 1 42 42 ILE HA H 1 3.630 . . 1 . . . . A 42 ILE HA . 31158 1 307 . 1 . 1 42 42 ILE HB H 1 1.570 . . 1 . . . . A 42 ILE HB . 31158 1 308 . 1 . 1 42 42 ILE HG12 H 1 1.654 . . 2 . . . . A 42 ILE HG12 . 31158 1 309 . 1 . 1 42 42 ILE HG13 H 1 0.283 . . 2 . . . . A 42 ILE HG13 . 31158 1 310 . 1 . 1 42 42 ILE HG21 H 1 0.538 . . 1 . . . . A 42 ILE HG21 . 31158 1 311 . 1 . 1 42 42 ILE HG22 H 1 0.538 . . 1 . . . . A 42 ILE HG22 . 31158 1 312 . 1 . 1 42 42 ILE HG23 H 1 0.538 . . 1 . . . . A 42 ILE HG23 . 31158 1 313 . 1 . 1 42 42 ILE HD11 H 1 0.573 . . 1 . . . . A 42 ILE HD11 . 31158 1 314 . 1 . 1 42 42 ILE HD12 H 1 0.573 . . 1 . . . . A 42 ILE HD12 . 31158 1 315 . 1 . 1 42 42 ILE HD13 H 1 0.573 . . 1 . . . . A 42 ILE HD13 . 31158 1 316 . 1 . 1 43 43 LEU H H 1 8.257 . . 1 . . . . A 43 LEU H . 31158 1 317 . 1 . 1 43 43 LEU HA H 1 3.967 . . 1 . . . . A 43 LEU HA . 31158 1 318 . 1 . 1 43 43 LEU HB2 H 1 1.922 . . 2 . . . . A 43 LEU HB2 . 31158 1 319 . 1 . 1 43 43 LEU HB3 H 1 1.496 . . 2 . . . . A 43 LEU HB3 . 31158 1 320 . 1 . 1 43 43 LEU HG H 1 1.741 . . 1 . . . . A 43 LEU HG . 31158 1 321 . 1 . 1 43 43 LEU HD11 H 1 0.804 . . 2 . . . . A 43 LEU HD11 . 31158 1 322 . 1 . 1 43 43 LEU HD12 H 1 0.804 . . 2 . . . . A 43 LEU HD12 . 31158 1 323 . 1 . 1 43 43 LEU HD13 H 1 0.804 . . 2 . . . . A 43 LEU HD13 . 31158 1 324 . 1 . 1 43 43 LEU HD21 H 1 0.860 . . 2 . . . . A 43 LEU HD21 . 31158 1 325 . 1 . 1 43 43 LEU HD22 H 1 0.860 . . 2 . . . . A 43 LEU HD22 . 31158 1 326 . 1 . 1 43 43 LEU HD23 H 1 0.860 . . 2 . . . . A 43 LEU HD23 . 31158 1 327 . 1 . 1 44 44 LYS H H 1 8.014 . . 1 . . . . A 44 LYS H . 31158 1 328 . 1 . 1 44 44 LYS HA H 1 4.082 . . 1 . . . . A 44 LYS HA . 31158 1 329 . 1 . 1 44 44 LYS HB2 H 1 1.922 . . 2 . . . . A 44 LYS HB2 . 31158 1 330 . 1 . 1 44 44 LYS HB3 H 1 1.922 . . 2 . . . . A 44 LYS HB3 . 31158 1 331 . 1 . 1 44 44 LYS HG2 H 1 1.431 . . 2 . . . . A 44 LYS HG2 . 31158 1 332 . 1 . 1 44 44 LYS HG3 H 1 1.431 . . 2 . . . . A 44 LYS HG3 . 31158 1 333 . 1 . 1 44 44 LYS HD2 H 1 1.687 . . 2 . . . . A 44 LYS HD2 . 31158 1 334 . 1 . 1 44 44 LYS HD3 H 1 1.687 . . 2 . . . . A 44 LYS HD3 . 31158 1 335 . 1 . 1 44 44 LYS HE2 H 1 2.971 . . 2 . . . . A 44 LYS HE2 . 31158 1 336 . 1 . 1 44 44 LYS HE3 H 1 2.971 . . 2 . . . . A 44 LYS HE3 . 31158 1 337 . 1 . 1 45 45 ALA H H 1 7.950 . . 1 . . . . A 45 ALA H . 31158 1 338 . 1 . 1 45 45 ALA HA H 1 4.208 . . 1 . . . . A 45 ALA HA . 31158 1 339 . 1 . 1 45 45 ALA HB1 H 1 1.493 . . 1 . . . . A 45 ALA HB1 . 31158 1 340 . 1 . 1 45 45 ALA HB2 H 1 1.493 . . 1 . . . . A 45 ALA HB2 . 31158 1 341 . 1 . 1 45 45 ALA HB3 H 1 1.493 . . 1 . . . . A 45 ALA HB3 . 31158 1 342 . 1 . 1 46 46 HIS H H 1 8.063 . . 1 . . . . A 46 HIS H . 31158 1 343 . 1 . 1 46 46 HIS HA H 1 4.536 . . 1 . . . . A 46 HIS HA . 31158 1 344 . 1 . 1 46 46 HIS HB2 H 1 3.389 . . 2 . . . . A 46 HIS HB2 . 31158 1 345 . 1 . 1 46 46 HIS HB3 H 1 3.091 . . 2 . . . . A 46 HIS HB3 . 31158 1 346 . 1 . 1 46 46 HIS HD2 H 1 7.360 . . 1 . . . . A 46 HIS HD2 . 31158 1 347 . 1 . 1 46 46 HIS HE1 H 1 8.411 . . 1 . . . . A 46 HIS HE1 . 31158 1 348 . 1 . 1 47 47 ALA H H 1 7.823 . . 1 . . . . A 47 ALA H . 31158 1 349 . 1 . 1 47 47 ALA HA H 1 4.226 . . 1 . . . . A 47 ALA HA . 31158 1 350 . 1 . 1 47 47 ALA HB1 H 1 1.508 . . 1 . . . . A 47 ALA HB1 . 31158 1 351 . 1 . 1 47 47 ALA HB2 H 1 1.508 . . 1 . . . . A 47 ALA HB2 . 31158 1 352 . 1 . 1 47 47 ALA HB3 H 1 1.508 . . 1 . . . . A 47 ALA HB3 . 31158 1 353 . 1 . 1 48 48 NH2 HN1 H 1 7.214 . . 2 . . . . A 48 NH2 HN1 . 31158 1 354 . 1 . 1 48 48 NH2 HN2 H 1 7.337 . . 2 . . . . A 48 NH2 HN2 . 31158 1 stop_ save_