data_31031 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31031 _Entry.Title ; NMR Structure of Streptococcal Protein GB1 Backbone Modified Variant: beta-ACPC24, beta-3-Lys28, beta-3-Lys31, beta-ACPC35 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-06-29 _Entry.Accession_date 2022-06-29 _Entry.Last_release_date 2022-07-25 _Entry.Original_release_date 2022-07-25 _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 S. Rao S. R. . . 31031 2 Z. Reinert Z. E. . . 31031 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 31031 'synthetic protein' . 31031 'unnatural backbone' . 31031 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31031 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 388 31031 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 . . 2022-11-17 . original BMRB . 31031 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8DIJ 'BMRB Entry Tracking System' 31031 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31031 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Chemical Shifts of Artificial Monomers Used to Construct Heterogeneous-Backbone Protein Mimetics in Random Coil and Folded States ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'to be published' _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 . _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 S. Rao S. R. . . 31031 1 2 T. Harmon T. W. . . 31031 1 3 S. Heath S. L. . . 31031 1 4 J. Wolfe J. A. . . 31031 1 5 J. Santhouse J. R. . . 31031 1 6 G. O'Brien G. L. . . 31031 1 7 A. Distefano A. N. . . 31031 1 8 Z. Reinert Z. E. . . 31031 1 9 W. Horne W. S. . . 31031 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31031 _Assembly.ID 1 _Assembly.Name 'Immunoglobulin G-binding protein G' _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 . . . . . . 31031 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31031 _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 ; DTYKLILNGKTLKGETTTEA VDAXTAEKVFKQYAXDNGVD GEWTYDDATKTFTVTEX ; _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 57 _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 6246.825 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'IgG-binding protein G' common 31031 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 . ASP . 31031 1 2 . THR . 31031 1 3 . TYR . 31031 1 4 . LYS . 31031 1 5 . LEU . 31031 1 6 . ILE . 31031 1 7 . LEU . 31031 1 8 . ASN . 31031 1 9 . GLY . 31031 1 10 . LYS . 31031 1 11 . THR . 31031 1 12 . LEU . 31031 1 13 . LYS . 31031 1 14 . GLY . 31031 1 15 . GLU . 31031 1 16 . THR . 31031 1 17 . THR . 31031 1 18 . THR . 31031 1 19 . GLU . 31031 1 20 . ALA . 31031 1 21 . VAL . 31031 1 22 . ASP . 31031 1 23 . ALA . 31031 1 24 . XCP . 31031 1 25 . THR . 31031 1 26 . ALA . 31031 1 27 . GLU . 31031 1 28 . B3K . 31031 1 29 . VAL . 31031 1 30 . PHE . 31031 1 31 . B3K . 31031 1 32 . GLN . 31031 1 33 . TYR . 31031 1 34 . ALA . 31031 1 35 . XCP . 31031 1 36 . ASP . 31031 1 37 . ASN . 31031 1 38 . GLY . 31031 1 39 . VAL . 31031 1 40 . ASP . 31031 1 41 . GLY . 31031 1 42 . GLU . 31031 1 43 . TRP . 31031 1 44 . THR . 31031 1 45 . TYR . 31031 1 46 . ASP . 31031 1 47 . ASP . 31031 1 48 . ALA . 31031 1 49 . THR . 31031 1 50 . LYS . 31031 1 51 . THR . 31031 1 52 . PHE . 31031 1 53 . THR . 31031 1 54 . VAL . 31031 1 55 . THR . 31031 1 56 . GLU . 31031 1 57 . NH2 . 31031 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 . ASP 1 1 31031 1 . THR 2 2 31031 1 . TYR 3 3 31031 1 . LYS 4 4 31031 1 . LEU 5 5 31031 1 . ILE 6 6 31031 1 . LEU 7 7 31031 1 . ASN 8 8 31031 1 . GLY 9 9 31031 1 . LYS 10 10 31031 1 . THR 11 11 31031 1 . LEU 12 12 31031 1 . LYS 13 13 31031 1 . GLY 14 14 31031 1 . GLU 15 15 31031 1 . THR 16 16 31031 1 . THR 17 17 31031 1 . THR 18 18 31031 1 . GLU 19 19 31031 1 . ALA 20 20 31031 1 . VAL 21 21 31031 1 . ASP 22 22 31031 1 . ALA 23 23 31031 1 . XCP 24 24 31031 1 . THR 25 25 31031 1 . ALA 26 26 31031 1 . GLU 27 27 31031 1 . B3K 28 28 31031 1 . VAL 29 29 31031 1 . PHE 30 30 31031 1 . B3K 31 31 31031 1 . GLN 32 32 31031 1 . TYR 33 33 31031 1 . ALA 34 34 31031 1 . XCP 35 35 31031 1 . ASP 36 36 31031 1 . ASN 37 37 31031 1 . GLY 38 38 31031 1 . VAL 39 39 31031 1 . ASP 40 40 31031 1 . GLY 41 41 31031 1 . GLU 42 42 31031 1 . TRP 43 43 31031 1 . THR 44 44 31031 1 . TYR 45 45 31031 1 . ASP 46 46 31031 1 . ASP 47 47 31031 1 . ALA 48 48 31031 1 . THR 49 49 31031 1 . LYS 50 50 31031 1 . THR 51 51 31031 1 . PHE 52 52 31031 1 . THR 53 53 31031 1 . VAL 54 54 31031 1 . THR 55 55 31031 1 . GLU 56 56 31031 1 . NH2 57 57 31031 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 31031 _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 . 1301 organism . Streptococcus Streptococcus . . Bacteria . Streptococcus . . . . . . . . . . . . . . 31031 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 31031 _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' . . . . . . . . . . . . . . . . 31031 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_B3K _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_B3K _Chem_comp.Entry_ID 31031 _Chem_comp.ID B3K _Chem_comp.Provenance PDB _Chem_comp.Name '(3S)-3,7-DIAMINOHEPTANOIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code B3K _Chem_comp.PDB_code B3K _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 K _Chem_comp.Three_letter_code B3K _Chem_comp.Number_atoms_all 27 _Chem_comp.Number_atoms_nh 11 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/t6-/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 LYS _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 'C7 H16 N2 O2' _Chem_comp.Formula_weight 160.214 _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(CCN)CC(CC(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 31031 B3K C(CCN)C[C@@H](CC(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31031 B3K InChI=1S/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/t6-/m0/s1 InChI InChI 1.03 31031 B3K NCCCC[C@H](N)CC(O)=O SMILES_CANONICAL CACTVS 3.341 31031 B3K NCCCC[CH](N)CC(O)=O SMILES CACTVS 3.341 31031 B3K O=C(O)CC(N)CCCCN SMILES ACDLabs 10.04 31031 B3K PJDINCOFOROBQW-LURJTMIESA-N InChIKey InChI 1.03 31031 B3K 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)-3,7-diaminoheptanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 31031 B3K '(3S)-3,7-diaminoheptanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31031 B3K 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 . . . . -4.637 . -7.266 . 29.890 . 0.348 -3.287 -0.934 1 . 31031 B3K CB CB CB CB . C . . S 0 . . . 1 N N . . . . -4.334 . -8.529 . 30.560 . 0.720 -2.031 -0.275 2 . 31031 B3K CG CG CG CG . C . . N 0 . . . 1 N N . . . . -4.810 . -9.671 . 29.699 . 2.199 -1.706 -0.570 3 . 31031 B3K CD CD CD CD . C . . N 0 . . . 1 N N . . . . -6.288 . -9.600 . 29.401 . 3.214 -2.740 -0.063 4 . 31031 B3K CE CE CE CE . C . . N 0 . . . 1 N N . . . . -6.541 . -9.873 . 27.927 . 4.670 -2.338 -0.313 5 . 31031 B3K CF CF CF CF . C . . N 0 . . . 1 N N . . . . -6.958 . -11.287 . 27.644 . 5.633 -3.392 0.233 6 . 31031 B3K NZ NZ NZ NZ . N . . N 0 . . . 1 N N . . . . -7.572 . -11.356 . 26.331 . 7.013 -3.002 -0.031 7 . 31031 B3K CA CA CA CA . C . . N 0 . . . 1 N N . . . . -2.864 . -8.813 . 30.822 . -0.211 -0.910 -0.769 8 . 31031 B3K C C C C . C . . N 0 . . . 1 N N . . . . -2.336 . -8.086 . 32.051 . 0.063 0.418 -0.101 9 . 31031 B3K O O O O . O . . N 0 . . . 1 N N . . . . -2.663 . -8.462 . 33.167 . 0.516 0.579 1.022 10 . 31031 B3K OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . -1.525 . -7.056 . 31.828 . -0.232 1.437 -0.948 11 . 31031 B3K H H H 1HN . H . . N 0 . . . 1 N N . . . . -4.706 . -6.536 . 30.570 . 0.329 -3.300 -1.928 12 . 31031 B3K H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . -3.907 . -7.049 . 29.241 . -0.061 -4.000 -0.374 13 . 31031 B3K HB HB HB HB . H . . N 0 . . . 1 N N . . . . -4.838 . -8.438 . 31.533 . 0.582 -2.160 0.804 14 . 31031 B3K HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . -4.608 . -10.613 . 30.229 . 2.341 -1.588 -1.651 15 . 31031 B3K HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . -4.273 . -9.613 . 28.741 . 2.454 -0.735 -0.124 16 . 31031 B3K HD2 HD2 HD2 1HD . H . . N 0 . . . 1 N N . . . . -6.660 . -8.596 . 29.652 . 3.017 -3.719 -0.517 17 . 31031 B3K HD3 HD3 HD3 2HD . H . . N 0 . . . 1 N N . . . . -6.812 . -10.358 . 30.002 . 3.058 -2.864 1.016 18 . 31031 B3K HE2 HE2 HE2 1HE . H . . N 0 . . . 1 N N . . . . -5.610 . -9.673 . 27.377 . 4.845 -2.212 -1.387 19 . 31031 B3K HE3 HE3 HE3 2HE . H . . N 0 . . . 1 N N . . . . -7.368 . -9.220 . 27.611 . 4.869 -1.370 0.165 20 . 31031 B3K HF1 HF1 HF1 1HF . H . . N 0 . . . 1 N N . . . . -7.681 . -11.615 . 28.405 . 5.491 -3.514 1.312 21 . 31031 B3K HF2 HF2 HF2 2HF . H . . N 0 . . . 1 N N . . . . -6.075 . -11.942 . 27.671 . 5.439 -4.360 -0.242 22 . 31031 B3K HNZ1 HNZ1 HNZ1 1HNZ . H . . N 0 . . . 0 N N . . . . -8.567 . -11.372 . 26.428 . 7.477 -2.427 0.640 23 . 31031 B3K HNZ2 HNZ2 HNZ2 2HNZ . H . . N 0 . . . 0 N N . . . . -7.302 . -10.556 . 25.795 . 7.376 -3.145 -0.950 24 . 31031 B3K HA1 HA1 HA1 1HA . H . . N 0 . . . 1 N N . . . . -2.742 . -9.895 . 30.979 . -0.078 -0.751 -1.846 25 . 31031 B3K HA2 HA2 HA2 2HA . H . . N 0 . . . 1 N N . . . . -2.294 . -8.456 . 29.952 . -1.257 -1.188 -0.590 26 . 31031 B3K HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -1.256 . -6.679 . 32.657 . -0.037 2.312 -0.548 27 . 31031 B3K 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 CB N N 1 . 31031 B3K 2 . SING N H N N 2 . 31031 B3K 3 . SING N H2 N N 3 . 31031 B3K 4 . SING CB CG N N 4 . 31031 B3K 5 . SING CB CA N N 5 . 31031 B3K 6 . SING CB HB N N 6 . 31031 B3K 7 . SING CG CD N N 7 . 31031 B3K 8 . SING CG HG2 N N 8 . 31031 B3K 9 . SING CG HG3 N N 9 . 31031 B3K 10 . SING CD CE N N 10 . 31031 B3K 11 . SING CD HD2 N N 11 . 31031 B3K 12 . SING CD HD3 N N 12 . 31031 B3K 13 . SING CE CF N N 13 . 31031 B3K 14 . SING CE HE2 N N 14 . 31031 B3K 15 . SING CE HE3 N N 15 . 31031 B3K 16 . SING CF NZ N N 16 . 31031 B3K 17 . SING CF HF1 N N 17 . 31031 B3K 18 . SING CF HF2 N N 18 . 31031 B3K 19 . SING NZ HNZ1 N N 19 . 31031 B3K 20 . SING NZ HNZ2 N N 20 . 31031 B3K 21 . SING CA C N N 21 . 31031 B3K 22 . SING CA HA1 N N 22 . 31031 B3K 23 . SING CA HA2 N N 23 . 31031 B3K 24 . SING C OXT N N 24 . 31031 B3K 25 . DOUB C O N N 25 . 31031 B3K 26 . SING OXT HXT N N 26 . 31031 B3K stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 31031 _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 31031 NH2 N SMILES ACDLabs 10.04 31031 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 31031 NH2 [NH2] SMILES CACTVS 3.341 31031 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 31031 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 31031 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31031 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 31031 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 . 31031 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 31031 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 31031 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 . 31031 NH2 2 . SING N HN2 N N 2 . 31031 NH2 stop_ save_ save_chem_comp_XCP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_XCP _Chem_comp.Entry_ID 31031 _Chem_comp.ID XCP _Chem_comp.Provenance PDB _Chem_comp.Name '(1S,2S)-2-aminocyclopentanecarboxylic acid' _Chem_comp.Type PEPTIDE-LIKE _Chem_comp.BMRB_code XCP _Chem_comp.PDB_code XCP _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 X _Chem_comp.Three_letter_code XCP _Chem_comp.Number_atoms_all 20 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H11NO2/c7-5-3-1-2-4(5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5-/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 . _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 'C6 H11 N O2' _Chem_comp.Formula_weight 129.157 _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 3C3H _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(C(C1)N)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 31031 XCP C1C[C@@H]([C@H](C1)N)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 31031 XCP InChI=1S/C6H11NO2/c7-5-3-1-2-4(5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5-/m0/s1 InChI InChI 1.03 31031 XCP JWYOAMOZLZXDER-WHFBIAKZSA-N InChIKey InChI 1.03 31031 XCP N[C@H]1CCC[C@@H]1C(O)=O SMILES_CANONICAL CACTVS 3.370 31031 XCP N[CH]1CCC[CH]1C(O)=O SMILES CACTVS 3.370 31031 XCP O=C(O)C1CCCC1N SMILES ACDLabs 12.01 31031 XCP 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 '(1S,2S)-2-aminocyclopentanecarboxylic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 31031 XCP '(1S,2S)-2-azanylcyclopentane-1-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 31031 XCP 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 . . . . 11.257 . -2.955 . -7.436 . -1.149 -1.907 0.687 1 . 31031 XCP CB CB CB CB . C . . S 0 . . . 1 N N . . . . 12.055 . -2.006 . -8.233 . -0.862 -0.785 -0.217 2 . 31031 XCP CG CG CG CG . C . . N 0 . . . 1 N N . . . . 12.162 . -0.600 . -7.637 . -2.148 0.011 -0.496 3 . 31031 XCP CD CD CD CD . C . . N 0 . . . 1 N N . . . . 13.419 . 0.010 . -8.264 . -1.898 1.445 0.014 4 . 31031 XCP CE CE CE CE . C . . N 0 . . . 1 N N . . . . 14.318 . -1.184 . -8.704 . -0.357 1.592 -0.005 5 . 31031 XCP CA CA CA CA . C . . S 0 . . . 1 N N . . . . 13.549 . -2.473 . -8.338 . 0.126 0.193 0.452 6 . 31031 XCP C C C C . C . . N 0 . . . 1 N N . . . . 13.812 . -3.594 . -9.349 . 1.531 -0.064 -0.029 7 . 31031 XCP O O O O . O . . N 0 . . . 1 N N . . . . 13.712 . -3.408 . -10.526 . 1.754 -0.985 -0.778 8 . 31031 XCP HN HN HN HN . H . . N 0 . . . 1 N N . . . . 11.239 . -3.843 . -7.895 . -1.812 -2.545 0.272 9 . 31031 XCP HB HB HB HB . H . . N 0 . . . 1 N N . . . . 11.640 . -1.933 . -9.249 . -0.443 -1.158 -1.152 10 . 31031 XCP HG HG HG HG . H . . N 0 . . . 1 N N . . . . 12.264 . -0.652 . -6.543 . -2.355 0.025 -1.566 11 . 31031 XCP HGA HGA HGA HGA . H . . N 0 . . . 1 N N . . . . 11.274 . -0.004 . -7.895 . -2.987 -0.435 0.040 12 . 31031 XCP HD HD HD HD . H . . N 0 . . . 1 N N . . . . 13.149 . 0.624 . -9.136 . -2.359 2.173 -0.653 13 . 31031 XCP HDA HDA HDA HDA . H . . N 0 . . . 1 N N . . . . 13.948 . 0.632 . -7.527 . -2.282 1.562 1.028 14 . 31031 XCP HE HE HE HE . H . . N 0 . . . 1 N N . . . . 14.498 . -1.144 . -9.788 . -0.002 1.812 -1.012 15 . 31031 XCP HEA HEA HEA HEA . H . . N 0 . . . 1 N N . . . . 15.280 . -1.152 . -8.171 . -0.033 2.361 0.696 16 . 31031 XCP HA HA HA HA . H . . N 0 . . . 1 N N . . . . 13.878 . -2.808 . -7.343 . 0.071 0.107 1.538 17 . 31031 XCP HNA HNA HNA HNA . H . . N 0 . . . 1 N Y . . . . 11.667 . -3.056 . -6.530 . -0.301 -2.386 0.949 18 . 31031 XCP OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 14.184 . -4.891 . -8.875 . 2.534 0.730 0.376 19 . 31031 XCP HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 14.311 . -5.474 . -9.614 . 3.418 0.526 0.041 20 . 31031 XCP 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 HN N N 1 . 31031 XCP 2 . SING N HNA N N 2 . 31031 XCP 3 . SING CB N N N 3 . 31031 XCP 4 . SING CB CG N N 4 . 31031 XCP 5 . SING CG HGA N N 5 . 31031 XCP 6 . SING CD CG N N 6 . 31031 XCP 7 . SING CD HD N N 7 . 31031 XCP 8 . SING CE CD N N 8 . 31031 XCP 9 . SING CE CA N N 9 . 31031 XCP 10 . SING CE HE N N 10 . 31031 XCP 11 . SING CA CB N N 11 . 31031 XCP 12 . SING CA HA N N 12 . 31031 XCP 13 . SING C CA N N 13 . 31031 XCP 14 . SING C OXT N N 14 . 31031 XCP 15 . DOUB O C N N 15 . 31031 XCP 16 . SING HB CB N N 16 . 31031 XCP 17 . SING HG CG N N 17 . 31031 XCP 18 . SING HDA CD N N 18 . 31031 XCP 19 . SING HEA CE N N 19 . 31031 XCP 20 . SING OXT HXT N N 20 . 31031 XCP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31031 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.65 mM Streptococcal Protein GB1 Backbone Modified Variant: beta-ACPC24, beta-3-Lys28, beta-3-Lys31, beta-ACPC35, 20 mM sodium phosphate, 0.1 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 'Immunoglobulin G-binding protein G' 'natural abundance' . . 1 $entity_1 . . 0.65 . . mM . . . . 31031 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 31031 1 3 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 31031 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 31031 _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' 40 . mM 31031 1 pH 7 . pH* 31031 1 pressure 1 . atm 31031 1 temperature 298 . K 31031 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31031 _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' . . 31031 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31031 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31031 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lee, Tonelli, Markley' . . 31031 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31031 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31031 _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" . . 31031 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31031 3 'structure calculation' . 31031 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 31031 _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 31031 _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 . . . 31031 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 31031 _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 NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31031 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31031 1 3 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31031 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 31031 _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 . . . . . 31031 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 31031 _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 NOESY' . . . 31031 1 2 '2D 1H-1H TOCSY' . . . 31031 1 3 '2D 1H-1H COSY' . . . 31031 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 ASP HA H 1 4.385 0.000 . 1 . . . . A 1 ASP HA . 31031 1 2 . 1 . 1 1 1 ASP HB2 H 1 2.671 0.000 . 2 . . . . A 1 ASP HB2 . 31031 1 3 . 1 . 1 1 1 ASP HB3 H 1 2.434 0.000 . 2 . . . . A 1 ASP HB3 . 31031 1 4 . 1 . 1 2 2 THR H H 1 8.745 0.000 . 1 . . . . A 2 THR H . 31031 1 5 . 1 . 1 2 2 THR HA H 1 4.883 0.000 . 1 . . . . A 2 THR HA . 31031 1 6 . 1 . 1 2 2 THR HB H 1 3.866 0.002 . 1 . . . . A 2 THR HB . 31031 1 7 . 1 . 1 2 2 THR HG21 H 1 1.200 0.002 . 1 . . . . A 2 THR HG21 . 31031 1 8 . 1 . 1 2 2 THR HG22 H 1 1.200 0.002 . 1 . . . . A 2 THR HG22 . 31031 1 9 . 1 . 1 2 2 THR HG23 H 1 1.200 0.002 . 1 . . . . A 2 THR HG23 . 31031 1 10 . 1 . 1 3 3 TYR H H 1 9.309 0.002 . 1 . . . . A 3 TYR H . 31031 1 11 . 1 . 1 3 3 TYR HA H 1 5.327 0.002 . 1 . . . . A 3 TYR HA . 31031 1 12 . 1 . 1 3 3 TYR HB2 H 1 3.319 0.001 . 2 . . . . A 3 TYR HB2 . 31031 1 13 . 1 . 1 3 3 TYR HB3 H 1 2.807 0.001 . 2 . . . . A 3 TYR HB3 . 31031 1 14 . 1 . 1 3 3 TYR HD1 H 1 7.164 0.001 . 1 . . . . A 3 TYR HD1 . 31031 1 15 . 1 . 1 3 3 TYR HD2 H 1 7.164 0.001 . 1 . . . . A 3 TYR HD2 . 31031 1 16 . 1 . 1 3 3 TYR HE1 H 1 6.986 0.000 . 1 . . . . A 3 TYR HE1 . 31031 1 17 . 1 . 1 3 3 TYR HE2 H 1 6.986 0.000 . 1 . . . . A 3 TYR HE2 . 31031 1 18 . 1 . 1 4 4 LYS H H 1 9.082 0.001 . 1 . . . . A 4 LYS H . 31031 1 19 . 1 . 1 4 4 LYS HA H 1 5.239 0.001 . 1 . . . . A 4 LYS HA . 31031 1 20 . 1 . 1 4 4 LYS HB2 H 1 2.053 0.000 . 2 . . . . A 4 LYS HB2 . 31031 1 21 . 1 . 1 4 4 LYS HB3 H 1 1.849 0.000 . 2 . . . . A 4 LYS HB3 . 31031 1 22 . 1 . 1 4 4 LYS HG2 H 1 1.477 0.000 . 2 . . . . A 4 LYS HG2 . 31031 1 23 . 1 . 1 4 4 LYS HG3 H 1 1.340 0.000 . 2 . . . . A 4 LYS HG3 . 31031 1 24 . 1 . 1 4 4 LYS HD2 H 1 1.622 0.002 . 1 . . . . A 4 LYS HD2 . 31031 1 25 . 1 . 1 4 4 LYS HD3 H 1 1.622 0.002 . 1 . . . . A 4 LYS HD3 . 31031 1 26 . 1 . 1 4 4 LYS HE2 H 1 2.851 0.000 . 2 . . . . A 4 LYS HE2 . 31031 1 27 . 1 . 1 4 4 LYS HE3 H 1 2.757 0.000 . 2 . . . . A 4 LYS HE3 . 31031 1 28 . 1 . 1 5 5 LEU H H 1 8.617 0.002 . 1 . . . . A 5 LEU H . 31031 1 29 . 1 . 1 5 5 LEU HA H 1 4.982 0.001 . 1 . . . . A 5 LEU HA . 31031 1 30 . 1 . 1 5 5 LEU HB2 H 1 0.700 0.002 . 2 . . . . A 5 LEU HB2 . 31031 1 31 . 1 . 1 5 5 LEU HB3 H 1 -0.990 0.001 . 2 . . . . A 5 LEU HB3 . 31031 1 32 . 1 . 1 5 5 LEU HG H 1 0.846 0.002 . 1 . . . . A 5 LEU HG . 31031 1 33 . 1 . 1 5 5 LEU HD11 H 1 0.512 0.001 . 2 . . . . A 5 LEU HD11 . 31031 1 34 . 1 . 1 5 5 LEU HD12 H 1 0.512 0.001 . 2 . . . . A 5 LEU HD12 . 31031 1 35 . 1 . 1 5 5 LEU HD13 H 1 0.512 0.001 . 2 . . . . A 5 LEU HD13 . 31031 1 36 . 1 . 1 5 5 LEU HD21 H 1 0.560 0.001 . 2 . . . . A 5 LEU HD21 . 31031 1 37 . 1 . 1 5 5 LEU HD22 H 1 0.560 0.001 . 2 . . . . A 5 LEU HD22 . 31031 1 38 . 1 . 1 5 5 LEU HD23 H 1 0.560 0.001 . 2 . . . . A 5 LEU HD23 . 31031 1 39 . 1 . 1 6 6 ILE H H 1 9.079 0.001 . 1 . . . . A 6 ILE H . 31031 1 40 . 1 . 1 6 6 ILE HA H 1 4.299 0.001 . 1 . . . . A 6 ILE HA . 31031 1 41 . 1 . 1 6 6 ILE HB H 1 1.977 0.003 . 1 . . . . A 6 ILE HB . 31031 1 42 . 1 . 1 6 6 ILE HG12 H 1 1.417 0.001 . 2 . . . . A 6 ILE HG12 . 31031 1 43 . 1 . 1 6 6 ILE HG13 H 1 1.094 0.001 . 2 . . . . A 6 ILE HG13 . 31031 1 44 . 1 . 1 6 6 ILE HG21 H 1 0.805 0.000 . 1 . . . . A 6 ILE HG21 . 31031 1 45 . 1 . 1 6 6 ILE HG22 H 1 0.805 0.000 . 1 . . . . A 6 ILE HG22 . 31031 1 46 . 1 . 1 6 6 ILE HG23 H 1 0.805 0.000 . 1 . . . . A 6 ILE HG23 . 31031 1 47 . 1 . 1 6 6 ILE HD11 H 1 0.769 0.001 . 1 . . . . A 6 ILE HD11 . 31031 1 48 . 1 . 1 6 6 ILE HD12 H 1 0.769 0.001 . 1 . . . . A 6 ILE HD12 . 31031 1 49 . 1 . 1 6 6 ILE HD13 H 1 0.769 0.001 . 1 . . . . A 6 ILE HD13 . 31031 1 50 . 1 . 1 7 7 LEU H H 1 8.667 0.002 . 1 . . . . A 7 LEU H . 31031 1 51 . 1 . 1 7 7 LEU HA H 1 4.472 0.001 . 1 . . . . A 7 LEU HA . 31031 1 52 . 1 . 1 7 7 LEU HB2 H 1 1.389 0.001 . 1 . . . . A 7 LEU HB2 . 31031 1 53 . 1 . 1 7 7 LEU HB3 H 1 1.389 0.001 . 1 . . . . A 7 LEU HB3 . 31031 1 54 . 1 . 1 7 7 LEU HG H 1 1.292 0.002 . 1 . . . . A 7 LEU HG . 31031 1 55 . 1 . 1 7 7 LEU HD11 H 1 0.757 0.000 . 1 . . . . A 7 LEU HD11 . 31031 1 56 . 1 . 1 7 7 LEU HD12 H 1 0.757 0.000 . 1 . . . . A 7 LEU HD12 . 31031 1 57 . 1 . 1 7 7 LEU HD13 H 1 0.757 0.000 . 1 . . . . A 7 LEU HD13 . 31031 1 58 . 1 . 1 7 7 LEU HD21 H 1 0.757 0.000 . 1 . . . . A 7 LEU HD21 . 31031 1 59 . 1 . 1 7 7 LEU HD22 H 1 0.757 0.000 . 1 . . . . A 7 LEU HD22 . 31031 1 60 . 1 . 1 7 7 LEU HD23 H 1 0.757 0.000 . 1 . . . . A 7 LEU HD23 . 31031 1 61 . 1 . 1 8 8 ASN H H 1 8.844 0.000 . 1 . . . . A 8 ASN H . 31031 1 62 . 1 . 1 8 8 ASN HA H 1 5.264 0.001 . 1 . . . . A 8 ASN HA . 31031 1 63 . 1 . 1 8 8 ASN HB2 H 1 2.973 0.002 . 2 . . . . A 8 ASN HB2 . 31031 1 64 . 1 . 1 8 8 ASN HB3 H 1 2.560 0.003 . 2 . . . . A 8 ASN HB3 . 31031 1 65 . 1 . 1 8 8 ASN HD21 H 1 6.801 0.000 . 2 . . . . A 8 ASN HD21 . 31031 1 66 . 1 . 1 8 8 ASN HD22 H 1 7.088 0.000 . 2 . . . . A 8 ASN HD22 . 31031 1 67 . 1 . 1 9 9 GLY H H 1 7.994 0.001 . 1 . . . . A 9 GLY H . 31031 1 68 . 1 . 1 9 9 GLY HA2 H 1 4.437 0.000 . 2 . . . . A 9 GLY HA2 . 31031 1 69 . 1 . 1 9 9 GLY HA3 H 1 4.101 0.000 . 2 . . . . A 9 GLY HA3 . 31031 1 70 . 1 . 1 10 10 LYS H H 1 9.359 0.000 . 1 . . . . A 10 LYS H . 31031 1 71 . 1 . 1 10 10 LYS HA H 1 4.072 0.002 . 1 . . . . A 10 LYS HA . 31031 1 72 . 1 . 1 10 10 LYS HB2 H 1 1.827 0.002 . 1 . . . . A 10 LYS HB2 . 31031 1 73 . 1 . 1 10 10 LYS HB3 H 1 1.827 0.002 . 1 . . . . A 10 LYS HB3 . 31031 1 74 . 1 . 1 10 10 LYS HG2 H 1 1.448 0.000 . 1 . . . . A 10 LYS HG2 . 31031 1 75 . 1 . 1 10 10 LYS HG3 H 1 1.448 0.000 . 1 . . . . A 10 LYS HG3 . 31031 1 76 . 1 . 1 10 10 LYS HD2 H 1 1.692 0.001 . 1 . . . . A 10 LYS HD2 . 31031 1 77 . 1 . 1 10 10 LYS HD3 H 1 1.692 0.001 . 1 . . . . A 10 LYS HD3 . 31031 1 78 . 1 . 1 10 10 LYS HE2 H 1 2.966 0.001 . 1 . . . . A 10 LYS HE2 . 31031 1 79 . 1 . 1 10 10 LYS HE3 H 1 2.966 0.001 . 1 . . . . A 10 LYS HE3 . 31031 1 80 . 1 . 1 11 11 THR H H 1 8.801 0.001 . 1 . . . . A 11 THR H . 31031 1 81 . 1 . 1 11 11 THR HA H 1 4.394 0.001 . 1 . . . . A 11 THR HA . 31031 1 82 . 1 . 1 11 11 THR HB H 1 4.237 0.001 . 1 . . . . A 11 THR HB . 31031 1 83 . 1 . 1 11 11 THR HG21 H 1 1.148 0.001 . 1 . . . . A 11 THR HG21 . 31031 1 84 . 1 . 1 11 11 THR HG22 H 1 1.148 0.001 . 1 . . . . A 11 THR HG22 . 31031 1 85 . 1 . 1 11 11 THR HG23 H 1 1.148 0.001 . 1 . . . . A 11 THR HG23 . 31031 1 86 . 1 . 1 12 12 LEU H H 1 7.466 0.000 . 1 . . . . A 12 LEU H . 31031 1 87 . 1 . 1 12 12 LEU HA H 1 4.470 0.002 . 1 . . . . A 12 LEU HA . 31031 1 88 . 1 . 1 12 12 LEU HB2 H 1 1.582 0.001 . 2 . . . . A 12 LEU HB2 . 31031 1 89 . 1 . 1 12 12 LEU HB3 H 1 1.461 0.003 . 2 . . . . A 12 LEU HB3 . 31031 1 90 . 1 . 1 12 12 LEU HG H 1 1.456 0.005 . 1 . . . . A 12 LEU HG . 31031 1 91 . 1 . 1 12 12 LEU HD11 H 1 0.837 0.003 . 2 . . . . A 12 LEU HD11 . 31031 1 92 . 1 . 1 12 12 LEU HD12 H 1 0.837 0.003 . 2 . . . . A 12 LEU HD12 . 31031 1 93 . 1 . 1 12 12 LEU HD13 H 1 0.837 0.003 . 2 . . . . A 12 LEU HD13 . 31031 1 94 . 1 . 1 12 12 LEU HD21 H 1 0.893 0.002 . 2 . . . . A 12 LEU HD21 . 31031 1 95 . 1 . 1 12 12 LEU HD22 H 1 0.893 0.002 . 2 . . . . A 12 LEU HD22 . 31031 1 96 . 1 . 1 12 12 LEU HD23 H 1 0.893 0.002 . 2 . . . . A 12 LEU HD23 . 31031 1 97 . 1 . 1 13 13 LYS H H 1 8.157 0.001 . 1 . . . . A 13 LYS H . 31031 1 98 . 1 . 1 13 13 LYS HA H 1 5.155 0.001 . 1 . . . . A 13 LYS HA . 31031 1 99 . 1 . 1 13 13 LYS HB2 H 1 1.905 0.002 . 2 . . . . A 13 LYS HB2 . 31031 1 100 . 1 . 1 13 13 LYS HB3 H 1 1.750 0.004 . 2 . . . . A 13 LYS HB3 . 31031 1 101 . 1 . 1 13 13 LYS HG2 H 1 1.459 0.000 . 1 . . . . A 13 LYS HG2 . 31031 1 102 . 1 . 1 13 13 LYS HG3 H 1 1.459 0.000 . 1 . . . . A 13 LYS HG3 . 31031 1 103 . 1 . 1 13 13 LYS HD2 H 1 1.692 0.000 . 1 . . . . A 13 LYS HD2 . 31031 1 104 . 1 . 1 13 13 LYS HD3 H 1 1.692 0.000 . 1 . . . . A 13 LYS HD3 . 31031 1 105 . 1 . 1 13 13 LYS HE2 H 1 3.002 0.001 . 2 . . . . A 13 LYS HE2 . 31031 1 106 . 1 . 1 13 13 LYS HE3 H 1 2.935 0.000 . 2 . . . . A 13 LYS HE3 . 31031 1 107 . 1 . 1 14 14 GLY H H 1 8.457 0.001 . 1 . . . . A 14 GLY H . 31031 1 108 . 1 . 1 14 14 GLY HA2 H 1 4.328 0.003 . 2 . . . . A 14 GLY HA2 . 31031 1 109 . 1 . 1 14 14 GLY HA3 H 1 4.143 0.001 . 2 . . . . A 14 GLY HA3 . 31031 1 110 . 1 . 1 15 15 GLU H H 1 8.394 0.000 . 1 . . . . A 15 GLU H . 31031 1 111 . 1 . 1 15 15 GLU HA H 1 5.548 0.001 . 1 . . . . A 15 GLU HA . 31031 1 112 . 1 . 1 15 15 GLU HB2 H 1 2.031 0.000 . 2 . . . . A 15 GLU HB2 . 31031 1 113 . 1 . 1 15 15 GLU HB3 H 1 1.933 0.000 . 2 . . . . A 15 GLU HB3 . 31031 1 114 . 1 . 1 15 15 GLU HG2 H 1 2.127 0.000 . 1 . . . . A 15 GLU HG2 . 31031 1 115 . 1 . 1 15 15 GLU HG3 H 1 2.127 0.000 . 1 . . . . A 15 GLU HG3 . 31031 1 116 . 1 . 1 16 16 THR H H 1 8.746 0.001 . 1 . . . . A 16 THR H . 31031 1 117 . 1 . 1 16 16 THR HA H 1 4.748 0.000 . 1 . . . . A 16 THR HA . 31031 1 118 . 1 . 1 16 16 THR HB H 1 3.877 0.000 . 1 . . . . A 16 THR HB . 31031 1 119 . 1 . 1 16 16 THR HG21 H 1 0.311 0.001 . 1 . . . . A 16 THR HG21 . 31031 1 120 . 1 . 1 16 16 THR HG22 H 1 0.311 0.001 . 1 . . . . A 16 THR HG22 . 31031 1 121 . 1 . 1 16 16 THR HG23 H 1 0.311 0.001 . 1 . . . . A 16 THR HG23 . 31031 1 122 . 1 . 1 17 17 THR H H 1 8.012 0.003 . 1 . . . . A 17 THR H . 31031 1 123 . 1 . 1 17 17 THR HA H 1 5.887 0.001 . 1 . . . . A 17 THR HA . 31031 1 124 . 1 . 1 17 17 THR HB H 1 4.296 0.002 . 1 . . . . A 17 THR HB . 31031 1 125 . 1 . 1 17 17 THR HG21 H 1 1.180 0.001 . 1 . . . . A 17 THR HG21 . 31031 1 126 . 1 . 1 17 17 THR HG22 H 1 1.180 0.001 . 1 . . . . A 17 THR HG22 . 31031 1 127 . 1 . 1 17 17 THR HG23 H 1 1.180 0.001 . 1 . . . . A 17 THR HG23 . 31031 1 128 . 1 . 1 18 18 THR H H 1 9.218 0.000 . 1 . . . . A 18 THR H . 31031 1 129 . 1 . 1 18 18 THR HA H 1 4.720 0.001 . 1 . . . . A 18 THR HA . 31031 1 130 . 1 . 1 18 18 THR HB H 1 3.868 0.001 . 1 . . . . A 18 THR HB . 31031 1 131 . 1 . 1 18 18 THR HG21 H 1 0.587 0.001 . 1 . . . . A 18 THR HG21 . 31031 1 132 . 1 . 1 18 18 THR HG22 H 1 0.587 0.001 . 1 . . . . A 18 THR HG22 . 31031 1 133 . 1 . 1 18 18 THR HG23 H 1 0.587 0.001 . 1 . . . . A 18 THR HG23 . 31031 1 134 . 1 . 1 19 19 GLU H H 1 8.020 0.001 . 1 . . . . A 19 GLU H . 31031 1 135 . 1 . 1 19 19 GLU HA H 1 5.307 0.001 . 1 . . . . A 19 GLU HA . 31031 1 136 . 1 . 1 19 19 GLU HB2 H 1 1.963 0.001 . 1 . . . . A 19 GLU HB2 . 31031 1 137 . 1 . 1 19 19 GLU HB3 H 1 1.963 0.001 . 1 . . . . A 19 GLU HB3 . 31031 1 138 . 1 . 1 19 19 GLU HG2 H 1 2.282 0.002 . 2 . . . . A 19 GLU HG2 . 31031 1 139 . 1 . 1 19 19 GLU HG3 H 1 2.174 0.001 . 2 . . . . A 19 GLU HG3 . 31031 1 140 . 1 . 1 20 20 ALA H H 1 9.225 0.001 . 1 . . . . A 20 ALA H . 31031 1 141 . 1 . 1 20 20 ALA HA H 1 4.892 0.002 . 1 . . . . A 20 ALA HA . 31031 1 142 . 1 . 1 20 20 ALA HB1 H 1 1.347 0.000 . 1 . . . . A 20 ALA HB1 . 31031 1 143 . 1 . 1 20 20 ALA HB2 H 1 1.347 0.000 . 1 . . . . A 20 ALA HB2 . 31031 1 144 . 1 . 1 20 20 ALA HB3 H 1 1.347 0.000 . 1 . . . . A 20 ALA HB3 . 31031 1 145 . 1 . 1 21 21 VAL H H 1 8.529 0.001 . 1 . . . . A 21 VAL H . 31031 1 146 . 1 . 1 21 21 VAL HA H 1 4.215 0.002 . 1 . . . . A 21 VAL HA . 31031 1 147 . 1 . 1 21 21 VAL HB H 1 2.229 0.002 . 1 . . . . A 21 VAL HB . 31031 1 148 . 1 . 1 21 21 VAL HG11 H 1 1.020 0.001 . 1 . . . . A 21 VAL HG11 . 31031 1 149 . 1 . 1 21 21 VAL HG12 H 1 1.020 0.001 . 1 . . . . A 21 VAL HG12 . 31031 1 150 . 1 . 1 21 21 VAL HG13 H 1 1.020 0.001 . 1 . . . . A 21 VAL HG13 . 31031 1 151 . 1 . 1 21 21 VAL HG21 H 1 1.020 0.001 . 1 . . . . A 21 VAL HG21 . 31031 1 152 . 1 . 1 21 21 VAL HG22 H 1 1.020 0.001 . 1 . . . . A 21 VAL HG22 . 31031 1 153 . 1 . 1 21 21 VAL HG23 H 1 1.020 0.001 . 1 . . . . A 21 VAL HG23 . 31031 1 154 . 1 . 1 22 22 ASP H H 1 7.510 0.001 . 1 . . . . A 22 ASP H . 31031 1 155 . 1 . 1 22 22 ASP HA H 1 4.740 0.001 . 1 . . . . A 22 ASP HA . 31031 1 156 . 1 . 1 22 22 ASP HB2 H 1 2.838 0.002 . 1 . . . . A 22 ASP HB2 . 31031 1 157 . 1 . 1 22 22 ASP HB3 H 1 2.838 0.002 . 1 . . . . A 22 ASP HB3 . 31031 1 158 . 1 . 1 23 23 ALA H H 1 8.143 0.001 . 1 . . . . A 23 ALA H . 31031 1 159 . 1 . 1 23 23 ALA HA H 1 3.186 0.000 . 1 . . . . A 23 ALA HA . 31031 1 160 . 1 . 1 23 23 ALA HB1 H 1 1.196 0.001 . 1 . . . . A 23 ALA HB1 . 31031 1 161 . 1 . 1 23 23 ALA HB2 H 1 1.196 0.001 . 1 . . . . A 23 ALA HB2 . 31031 1 162 . 1 . 1 23 23 ALA HB3 H 1 1.196 0.001 . 1 . . . . A 23 ALA HB3 . 31031 1 163 . 1 . 1 24 24 XCP HA H 1 2.454 0.001 . 1 . . . . A 24 XCP HA . 31031 1 164 . 1 . 1 24 24 XCP HB H 1 4.220 0.004 . 1 . . . . A 24 XCP HB . 31031 1 165 . 1 . 1 24 24 XCP HD H 1 1.591 0.001 . 1 . . . . A 24 XCP HD . 31031 1 166 . 1 . 1 24 24 XCP HE H 1 1.706 0.000 . 2 . . . . A 24 XCP HE . 31031 1 167 . 1 . 1 24 24 XCP HEA H 1 1.829 0.000 . 2 . . . . A 24 XCP HEA . 31031 1 168 . 1 . 1 24 24 XCP HG H 1 1.520 0.001 . 2 . . . . A 24 XCP HG . 31031 1 169 . 1 . 1 24 24 XCP HGA H 1 1.952 0.000 . 2 . . . . A 24 XCP HGA . 31031 1 170 . 1 . 1 24 24 XCP HN H 1 7.490 0.001 . 1 . . . . A 24 XCP HN . 31031 1 171 . 1 . 1 25 25 THR H H 1 8.111 0.000 . 1 . . . . A 25 THR H . 31031 1 172 . 1 . 1 25 25 THR HA H 1 3.600 0.001 . 1 . . . . A 25 THR HA . 31031 1 173 . 1 . 1 25 25 THR HB H 1 4.063 0.002 . 1 . . . . A 25 THR HB . 31031 1 174 . 1 . 1 25 25 THR HG21 H 1 1.222 0.001 . 1 . . . . A 25 THR HG21 . 31031 1 175 . 1 . 1 25 25 THR HG22 H 1 1.222 0.001 . 1 . . . . A 25 THR HG22 . 31031 1 176 . 1 . 1 25 25 THR HG23 H 1 1.222 0.001 . 1 . . . . A 25 THR HG23 . 31031 1 177 . 1 . 1 26 26 ALA H H 1 7.104 0.000 . 1 . . . . A 26 ALA H . 31031 1 178 . 1 . 1 26 26 ALA HA H 1 3.194 0.002 . 1 . . . . A 26 ALA HA . 31031 1 179 . 1 . 1 26 26 ALA HB1 H 1 0.651 0.002 . 1 . . . . A 26 ALA HB1 . 31031 1 180 . 1 . 1 26 26 ALA HB2 H 1 0.651 0.002 . 1 . . . . A 26 ALA HB2 . 31031 1 181 . 1 . 1 26 26 ALA HB3 H 1 0.651 0.002 . 1 . . . . A 26 ALA HB3 . 31031 1 182 . 1 . 1 27 27 GLU H H 1 8.040 0.001 . 1 . . . . A 27 GLU H . 31031 1 183 . 1 . 1 27 27 GLU HA H 1 2.759 0.001 . 1 . . . . A 27 GLU HA . 31031 1 184 . 1 . 1 27 27 GLU HB2 H 1 2.042 0.004 . 2 . . . . A 27 GLU HB2 . 31031 1 185 . 1 . 1 27 27 GLU HB3 H 1 1.769 0.001 . 2 . . . . A 27 GLU HB3 . 31031 1 186 . 1 . 1 27 27 GLU HG2 H 1 1.647 0.002 . 1 . . . . A 27 GLU HG2 . 31031 1 187 . 1 . 1 27 27 GLU HG3 H 1 1.647 0.002 . 1 . . . . A 27 GLU HG3 . 31031 1 188 . 1 . 1 28 28 B3K H H 1 7.386 0.001 . 1 . . . . A 28 B3K H . 31031 1 189 . 1 . 1 28 28 B3K HA1 H 1 2.197 0.001 . 2 . . . . A 28 B3K HA1 . 31031 1 190 . 1 . 1 28 28 B3K HA2 H 1 2.444 0.000 . 2 . . . . A 28 B3K HA2 . 31031 1 191 . 1 . 1 28 28 B3K HB H 1 3.953 0.001 . 1 . . . . A 28 B3K HB . 31031 1 192 . 1 . 1 28 28 B3K HD2 H 1 1.129 0.001 . 2 . . . . A 28 B3K HD2 . 31031 1 193 . 1 . 1 28 28 B3K HD3 H 1 1.282 0.001 . 2 . . . . A 28 B3K HD3 . 31031 1 194 . 1 . 1 28 28 B3K HE2 H 1 1.484 0.000 . 2 . . . . A 28 B3K HE2 . 31031 1 195 . 1 . 1 28 28 B3K HE3 H 1 1.511 0.000 . 2 . . . . A 28 B3K HE3 . 31031 1 196 . 1 . 1 28 28 B3K HF1 H 1 2.789 0.001 . 1 . . . . A 28 B3K HF1 . 31031 1 197 . 1 . 1 28 28 B3K HG2 H 1 1.469 0.002 . 2 . . . . A 28 B3K HG2 . 31031 1 198 . 1 . 1 28 28 B3K HG3 H 1 1.537 0.001 . 2 . . . . A 28 B3K HG3 . 31031 1 199 . 1 . 1 29 29 VAL H H 1 7.271 0.001 . 1 . . . . A 29 VAL H . 31031 1 200 . 1 . 1 29 29 VAL HA H 1 3.453 0.000 . 1 . . . . A 29 VAL HA . 31031 1 201 . 1 . 1 29 29 VAL HB H 1 1.762 0.001 . 1 . . . . A 29 VAL HB . 31031 1 202 . 1 . 1 29 29 VAL HG11 H 1 0.770 0.002 . 2 . . . . A 29 VAL HG11 . 31031 1 203 . 1 . 1 29 29 VAL HG12 H 1 0.770 0.002 . 2 . . . . A 29 VAL HG12 . 31031 1 204 . 1 . 1 29 29 VAL HG13 H 1 0.770 0.002 . 2 . . . . A 29 VAL HG13 . 31031 1 205 . 1 . 1 29 29 VAL HG21 H 1 0.898 0.000 . 2 . . . . A 29 VAL HG21 . 31031 1 206 . 1 . 1 29 29 VAL HG22 H 1 0.898 0.000 . 2 . . . . A 29 VAL HG22 . 31031 1 207 . 1 . 1 29 29 VAL HG23 H 1 0.898 0.000 . 2 . . . . A 29 VAL HG23 . 31031 1 208 . 1 . 1 30 30 PHE H H 1 8.488 0.001 . 1 . . . . A 30 PHE H . 31031 1 209 . 1 . 1 30 30 PHE HA H 1 4.815 0.002 . 1 . . . . A 30 PHE HA . 31031 1 210 . 1 . 1 30 30 PHE HB2 H 1 3.261 0.001 . 2 . . . . A 30 PHE HB2 . 31031 1 211 . 1 . 1 30 30 PHE HB3 H 1 2.779 0.002 . 2 . . . . A 30 PHE HB3 . 31031 1 212 . 1 . 1 30 30 PHE HD1 H 1 6.457 0.001 . 1 . . . . A 30 PHE HD1 . 31031 1 213 . 1 . 1 30 30 PHE HD2 H 1 6.457 0.001 . 1 . . . . A 30 PHE HD2 . 31031 1 214 . 1 . 1 30 30 PHE HE1 H 1 7.043 0.000 . 1 . . . . A 30 PHE HE1 . 31031 1 215 . 1 . 1 30 30 PHE HE2 H 1 7.043 0.000 . 1 . . . . A 30 PHE HE2 . 31031 1 216 . 1 . 1 30 30 PHE HZ H 1 7.130 0.000 . 1 . . . . A 30 PHE HZ . 31031 1 217 . 1 . 1 31 31 B3K H H 1 8.735 0.000 . 1 . . . . A 31 B3K H . 31031 1 218 . 1 . 1 31 31 B3K HA1 H 1 2.086 0.002 . 2 . . . . A 31 B3K HA1 . 31031 1 219 . 1 . 1 31 31 B3K HA2 H 1 2.397 0.001 . 2 . . . . A 31 B3K HA2 . 31031 1 220 . 1 . 1 31 31 B3K HB H 1 4.197 0.001 . 1 . . . . A 31 B3K HB . 31031 1 221 . 1 . 1 31 31 B3K HD2 H 1 0.861 0.004 . 1 . . . . A 31 B3K HD2 . 31031 1 222 . 1 . 1 31 31 B3K HE2 H 1 0.394 0.001 . 1 . . . . A 31 B3K HE2 . 31031 1 223 . 1 . 1 31 31 B3K HF1 H 1 1.734 0.000 . 2 . . . . A 31 B3K HF1 . 31031 1 224 . 1 . 1 31 31 B3K HF2 H 1 1.808 0.000 . 2 . . . . A 31 B3K HF2 . 31031 1 225 . 1 . 1 31 31 B3K HG2 H 1 0.626 0.002 . 2 . . . . A 31 B3K HG2 . 31031 1 226 . 1 . 1 31 31 B3K HG3 H 1 1.155 0.000 . 2 . . . . A 31 B3K HG3 . 31031 1 227 . 1 . 1 32 32 GLN H H 1 7.303 0.000 . 1 . . . . A 32 GLN H . 31031 1 228 . 1 . 1 32 32 GLN HA H 1 3.846 0.001 . 1 . . . . A 32 GLN HA . 31031 1 229 . 1 . 1 32 32 GLN HB2 H 1 2.241 0.000 . 2 . . . . A 32 GLN HB2 . 31031 1 230 . 1 . 1 32 32 GLN HB3 H 1 2.176 0.000 . 2 . . . . A 32 GLN HB3 . 31031 1 231 . 1 . 1 32 32 GLN HG2 H 1 2.412 0.000 . 1 . . . . A 32 GLN HG2 . 31031 1 232 . 1 . 1 32 32 GLN HG3 H 1 2.412 0.000 . 1 . . . . A 32 GLN HG3 . 31031 1 233 . 1 . 1 32 32 GLN HE21 H 1 6.842 0.000 . 2 . . . . A 32 GLN HE21 . 31031 1 234 . 1 . 1 32 32 GLN HE22 H 1 7.781 0.000 . 2 . . . . A 32 GLN HE22 . 31031 1 235 . 1 . 1 33 33 TYR H H 1 8.789 0.001 . 1 . . . . A 33 TYR H . 31031 1 236 . 1 . 1 33 33 TYR HA H 1 4.265 0.002 . 1 . . . . A 33 TYR HA . 31031 1 237 . 1 . 1 33 33 TYR HB2 H 1 3.421 0.000 . 2 . . . . A 33 TYR HB2 . 31031 1 238 . 1 . 1 33 33 TYR HB3 H 1 3.353 0.000 . 2 . . . . A 33 TYR HB3 . 31031 1 239 . 1 . 1 33 33 TYR HD1 H 1 6.984 0.000 . 1 . . . . A 33 TYR HD1 . 31031 1 240 . 1 . 1 33 33 TYR HD2 H 1 6.984 0.000 . 1 . . . . A 33 TYR HD2 . 31031 1 241 . 1 . 1 33 33 TYR HE1 H 1 6.731 0.000 . 1 . . . . A 33 TYR HE1 . 31031 1 242 . 1 . 1 33 33 TYR HE2 H 1 6.731 0.000 . 1 . . . . A 33 TYR HE2 . 31031 1 243 . 1 . 1 34 34 ALA H H 1 9.260 0.000 . 1 . . . . A 34 ALA H . 31031 1 244 . 1 . 1 34 34 ALA HA H 1 3.870 0.000 . 1 . . . . A 34 ALA HA . 31031 1 245 . 1 . 1 34 34 ALA HB1 H 1 1.821 0.001 . 1 . . . . A 34 ALA HB1 . 31031 1 246 . 1 . 1 34 34 ALA HB2 H 1 1.821 0.001 . 1 . . . . A 34 ALA HB2 . 31031 1 247 . 1 . 1 34 34 ALA HB3 H 1 1.821 0.001 . 1 . . . . A 34 ALA HB3 . 31031 1 248 . 1 . 1 35 35 XCP HA H 1 2.783 0.001 . 1 . . . . A 35 XCP HA . 31031 1 249 . 1 . 1 35 35 XCP HB H 1 4.264 0.002 . 1 . . . . A 35 XCP HB . 31031 1 250 . 1 . 1 35 35 XCP HD H 1 1.713 0.000 . 2 . . . . A 35 XCP HD . 31031 1 251 . 1 . 1 35 35 XCP HDA H 1 1.752 0.000 . 2 . . . . A 35 XCP HDA . 31031 1 252 . 1 . 1 35 35 XCP HE H 1 1.857 0.000 . 2 . . . . A 35 XCP HE . 31031 1 253 . 1 . 1 35 35 XCP HEA H 1 1.957 0.000 . 2 . . . . A 35 XCP HEA . 31031 1 254 . 1 . 1 35 35 XCP HG H 1 1.832 0.007 . 2 . . . . A 35 XCP HG . 31031 1 255 . 1 . 1 35 35 XCP HGA H 1 2.093 0.000 . 2 . . . . A 35 XCP HGA . 31031 1 256 . 1 . 1 35 35 XCP HN H 1 7.511 0.000 . 1 . . . . A 35 XCP HN . 31031 1 257 . 1 . 1 36 36 ASP H H 1 8.995 0.000 . 1 . . . . A 36 ASP H . 31031 1 258 . 1 . 1 36 36 ASP HA H 1 4.232 0.002 . 1 . . . . A 36 ASP HA . 31031 1 259 . 1 . 1 36 36 ASP HB2 H 1 2.768 0.003 . 2 . . . . A 36 ASP HB2 . 31031 1 260 . 1 . 1 36 36 ASP HB3 H 1 2.481 0.002 . 2 . . . . A 36 ASP HB3 . 31031 1 261 . 1 . 1 37 37 ASN H H 1 7.261 0.000 . 1 . . . . A 37 ASN H . 31031 1 262 . 1 . 1 37 37 ASN HA H 1 4.662 0.001 . 1 . . . . A 37 ASN HA . 31031 1 263 . 1 . 1 37 37 ASN HB2 H 1 2.638 0.001 . 2 . . . . A 37 ASN HB2 . 31031 1 264 . 1 . 1 37 37 ASN HB3 H 1 2.479 0.001 . 2 . . . . A 37 ASN HB3 . 31031 1 265 . 1 . 1 37 37 ASN HD21 H 1 6.254 0.000 . 2 . . . . A 37 ASN HD21 . 31031 1 266 . 1 . 1 37 37 ASN HD22 H 1 6.718 0.000 . 2 . . . . A 37 ASN HD22 . 31031 1 267 . 1 . 1 38 38 GLY H H 1 7.713 0.001 . 1 . . . . A 38 GLY H . 31031 1 268 . 1 . 1 38 38 GLY HA2 H 1 3.950 0.000 . 2 . . . . A 38 GLY HA2 . 31031 1 269 . 1 . 1 38 38 GLY HA3 H 1 3.879 0.000 . 2 . . . . A 38 GLY HA3 . 31031 1 270 . 1 . 1 39 39 VAL H H 1 8.631 0.001 . 1 . . . . A 39 VAL H . 31031 1 271 . 1 . 1 39 39 VAL HA H 1 4.084 0.001 . 1 . . . . A 39 VAL HA . 31031 1 272 . 1 . 1 39 39 VAL HB H 1 1.781 0.004 . 1 . . . . A 39 VAL HB . 31031 1 273 . 1 . 1 39 39 VAL HG11 H 1 0.643 0.003 . 2 . . . . A 39 VAL HG11 . 31031 1 274 . 1 . 1 39 39 VAL HG12 H 1 0.643 0.003 . 2 . . . . A 39 VAL HG12 . 31031 1 275 . 1 . 1 39 39 VAL HG13 H 1 0.643 0.003 . 2 . . . . A 39 VAL HG13 . 31031 1 276 . 1 . 1 39 39 VAL HG21 H 1 0.845 0.002 . 2 . . . . A 39 VAL HG21 . 31031 1 277 . 1 . 1 39 39 VAL HG22 H 1 0.845 0.002 . 2 . . . . A 39 VAL HG22 . 31031 1 278 . 1 . 1 39 39 VAL HG23 H 1 0.845 0.002 . 2 . . . . A 39 VAL HG23 . 31031 1 279 . 1 . 1 40 40 ASP H H 1 8.422 0.000 . 1 . . . . A 40 ASP H . 31031 1 280 . 1 . 1 40 40 ASP HA H 1 4.925 0.001 . 1 . . . . A 40 ASP HA . 31031 1 281 . 1 . 1 40 40 ASP HB2 H 1 2.724 0.002 . 2 . . . . A 40 ASP HB2 . 31031 1 282 . 1 . 1 40 40 ASP HB3 H 1 2.591 0.001 . 2 . . . . A 40 ASP HB3 . 31031 1 283 . 1 . 1 41 41 GLY H H 1 8.003 0.000 . 1 . . . . A 41 GLY H . 31031 1 284 . 1 . 1 41 41 GLY HA2 H 1 4.227 0.001 . 2 . . . . A 41 GLY HA2 . 31031 1 285 . 1 . 1 41 41 GLY HA3 H 1 3.768 0.001 . 2 . . . . A 41 GLY HA3 . 31031 1 286 . 1 . 1 42 42 GLU H H 1 8.046 0.001 . 1 . . . . A 42 GLU H . 31031 1 287 . 1 . 1 42 42 GLU HA H 1 4.720 0.001 . 1 . . . . A 42 GLU HA . 31031 1 288 . 1 . 1 42 42 GLU HB2 H 1 2.061 0.000 . 2 . . . . A 42 GLU HB2 . 31031 1 289 . 1 . 1 42 42 GLU HB3 H 1 1.957 0.000 . 2 . . . . A 42 GLU HB3 . 31031 1 290 . 1 . 1 42 42 GLU HG2 H 1 2.349 0.004 . 2 . . . . A 42 GLU HG2 . 31031 1 291 . 1 . 1 42 42 GLU HG3 H 1 2.252 0.002 . 2 . . . . A 42 GLU HG3 . 31031 1 292 . 1 . 1 43 43 TRP H H 1 9.312 0.001 . 1 . . . . A 43 TRP H . 31031 1 293 . 1 . 1 43 43 TRP HA H 1 5.438 0.001 . 1 . . . . A 43 TRP HA . 31031 1 294 . 1 . 1 43 43 TRP HB2 H 1 3.370 0.001 . 2 . . . . A 43 TRP HB2 . 31031 1 295 . 1 . 1 43 43 TRP HB3 H 1 3.137 0.000 . 2 . . . . A 43 TRP HB3 . 31031 1 296 . 1 . 1 43 43 TRP HD1 H 1 7.527 0.000 . 1 . . . . A 43 TRP HD1 . 31031 1 297 . 1 . 1 43 43 TRP HE1 H 1 10.450 0.000 . 1 . . . . A 43 TRP HE1 . 31031 1 298 . 1 . 1 43 43 TRP HE3 H 1 7.592 0.002 . 1 . . . . A 43 TRP HE3 . 31031 1 299 . 1 . 1 43 43 TRP HZ2 H 1 7.402 0.001 . 1 . . . . A 43 TRP HZ2 . 31031 1 300 . 1 . 1 43 43 TRP HZ3 H 1 6.637 0.000 . 1 . . . . A 43 TRP HZ3 . 31031 1 301 . 1 . 1 43 43 TRP HH2 H 1 6.859 0.002 . 1 . . . . A 43 TRP HH2 . 31031 1 302 . 1 . 1 44 44 THR H H 1 9.313 0.000 . 1 . . . . A 44 THR H . 31031 1 303 . 1 . 1 44 44 THR HA H 1 4.830 0.002 . 1 . . . . A 44 THR HA . 31031 1 304 . 1 . 1 44 44 THR HB H 1 4.246 0.001 . 1 . . . . A 44 THR HB . 31031 1 305 . 1 . 1 44 44 THR HG21 H 1 1.196 0.001 . 1 . . . . A 44 THR HG21 . 31031 1 306 . 1 . 1 44 44 THR HG22 H 1 1.196 0.001 . 1 . . . . A 44 THR HG22 . 31031 1 307 . 1 . 1 44 44 THR HG23 H 1 1.196 0.001 . 1 . . . . A 44 THR HG23 . 31031 1 308 . 1 . 1 45 45 TYR H H 1 8.577 0.000 . 1 . . . . A 45 TYR H . 31031 1 309 . 1 . 1 45 45 TYR HA H 1 4.975 0.002 . 1 . . . . A 45 TYR HA . 31031 1 310 . 1 . 1 45 45 TYR HB2 H 1 2.874 0.001 . 2 . . . . A 45 TYR HB2 . 31031 1 311 . 1 . 1 45 45 TYR HB3 H 1 2.519 0.001 . 2 . . . . A 45 TYR HB3 . 31031 1 312 . 1 . 1 45 45 TYR HD1 H 1 5.922 0.000 . 1 . . . . A 45 TYR HD1 . 31031 1 313 . 1 . 1 45 45 TYR HD2 H 1 5.922 0.000 . 1 . . . . A 45 TYR HD2 . 31031 1 314 . 1 . 1 45 45 TYR HE1 H 1 6.331 0.000 . 1 . . . . A 45 TYR HE1 . 31031 1 315 . 1 . 1 45 45 TYR HE2 H 1 6.331 0.000 . 1 . . . . A 45 TYR HE2 . 31031 1 316 . 1 . 1 46 46 ASP H H 1 7.679 0.000 . 1 . . . . A 46 ASP H . 31031 1 317 . 1 . 1 46 46 ASP HA H 1 4.609 0.002 . 1 . . . . A 46 ASP HA . 31031 1 318 . 1 . 1 46 46 ASP HB2 H 1 2.583 0.001 . 2 . . . . A 46 ASP HB2 . 31031 1 319 . 1 . 1 46 46 ASP HB3 H 1 2.273 0.001 . 2 . . . . A 46 ASP HB3 . 31031 1 320 . 1 . 1 47 47 ASP H H 1 8.509 0.000 . 1 . . . . A 47 ASP H . 31031 1 321 . 1 . 1 47 47 ASP HA H 1 4.099 0.000 . 1 . . . . A 47 ASP HA . 31031 1 322 . 1 . 1 47 47 ASP HB2 H 1 2.790 0.001 . 2 . . . . A 47 ASP HB2 . 31031 1 323 . 1 . 1 47 47 ASP HB3 H 1 2.556 0.001 . 2 . . . . A 47 ASP HB3 . 31031 1 324 . 1 . 1 48 48 ALA H H 1 8.276 0.001 . 1 . . . . A 48 ALA H . 31031 1 325 . 1 . 1 48 48 ALA HA H 1 4.111 0.000 . 1 . . . . A 48 ALA HA . 31031 1 326 . 1 . 1 48 48 ALA HB1 H 1 1.507 0.000 . 1 . . . . A 48 ALA HB1 . 31031 1 327 . 1 . 1 48 48 ALA HB2 H 1 1.507 0.000 . 1 . . . . A 48 ALA HB2 . 31031 1 328 . 1 . 1 48 48 ALA HB3 H 1 1.507 0.000 . 1 . . . . A 48 ALA HB3 . 31031 1 329 . 1 . 1 49 49 THR H H 1 7.007 0.000 . 1 . . . . A 49 THR H . 31031 1 330 . 1 . 1 49 49 THR HA H 1 4.394 0.000 . 1 . . . . A 49 THR HA . 31031 1 331 . 1 . 1 49 49 THR HB H 1 4.401 0.000 . 1 . . . . A 49 THR HB . 31031 1 332 . 1 . 1 49 49 THR HG21 H 1 1.078 0.000 . 1 . . . . A 49 THR HG21 . 31031 1 333 . 1 . 1 49 49 THR HG22 H 1 1.078 0.000 . 1 . . . . A 49 THR HG22 . 31031 1 334 . 1 . 1 49 49 THR HG23 H 1 1.078 0.000 . 1 . . . . A 49 THR HG23 . 31031 1 335 . 1 . 1 50 50 LYS H H 1 7.862 0.000 . 1 . . . . A 50 LYS H . 31031 1 336 . 1 . 1 50 50 LYS HA H 1 4.139 0.002 . 1 . . . . A 50 LYS HA . 31031 1 337 . 1 . 1 50 50 LYS HB2 H 1 1.910 0.001 . 2 . . . . A 50 LYS HB2 . 31031 1 338 . 1 . 1 50 50 LYS HB3 H 1 1.858 0.003 . 2 . . . . A 50 LYS HB3 . 31031 1 339 . 1 . 1 50 50 LYS HG2 H 1 1.325 0.000 . 2 . . . . A 50 LYS HG2 . 31031 1 340 . 1 . 1 50 50 LYS HG3 H 1 1.265 0.000 . 2 . . . . A 50 LYS HG3 . 31031 1 341 . 1 . 1 50 50 LYS HD2 H 1 1.299 0.000 . 2 . . . . A 50 LYS HD2 . 31031 1 342 . 1 . 1 50 50 LYS HD3 H 1 1.209 0.000 . 2 . . . . A 50 LYS HD3 . 31031 1 343 . 1 . 1 50 50 LYS HE2 H 1 2.992 0.000 . 1 . . . . A 50 LYS HE2 . 31031 1 344 . 1 . 1 50 50 LYS HE3 H 1 2.992 0.000 . 1 . . . . A 50 LYS HE3 . 31031 1 345 . 1 . 1 51 51 THR H H 1 7.313 0.001 . 1 . . . . A 51 THR H . 31031 1 346 . 1 . 1 51 51 THR HA H 1 5.472 0.001 . 1 . . . . A 51 THR HA . 31031 1 347 . 1 . 1 51 51 THR HB H 1 3.754 0.001 . 1 . . . . A 51 THR HB . 31031 1 348 . 1 . 1 51 51 THR HG21 H 1 0.996 0.001 . 1 . . . . A 51 THR HG21 . 31031 1 349 . 1 . 1 51 51 THR HG22 H 1 0.996 0.001 . 1 . . . . A 51 THR HG22 . 31031 1 350 . 1 . 1 51 51 THR HG23 H 1 0.996 0.001 . 1 . . . . A 51 THR HG23 . 31031 1 351 . 1 . 1 52 52 PHE H H 1 10.439 0.000 . 1 . . . . A 52 PHE H . 31031 1 352 . 1 . 1 52 52 PHE HA H 1 5.693 0.001 . 1 . . . . A 52 PHE HA . 31031 1 353 . 1 . 1 52 52 PHE HB2 H 1 3.323 0.000 . 2 . . . . A 52 PHE HB2 . 31031 1 354 . 1 . 1 52 52 PHE HB3 H 1 3.258 0.001 . 2 . . . . A 52 PHE HB3 . 31031 1 355 . 1 . 1 52 52 PHE HD1 H 1 7.795 0.000 . 1 . . . . A 52 PHE HD1 . 31031 1 356 . 1 . 1 52 52 PHE HD2 H 1 7.795 0.000 . 1 . . . . A 52 PHE HD2 . 31031 1 357 . 1 . 1 52 52 PHE HE1 H 1 7.174 0.001 . 1 . . . . A 52 PHE HE1 . 31031 1 358 . 1 . 1 52 52 PHE HE2 H 1 7.174 0.001 . 1 . . . . A 52 PHE HE2 . 31031 1 359 . 1 . 1 52 52 PHE HZ H 1 7.044 0.000 . 1 . . . . A 52 PHE HZ . 31031 1 360 . 1 . 1 53 53 THR H H 1 9.110 0.000 . 1 . . . . A 53 THR H . 31031 1 361 . 1 . 1 53 53 THR HA H 1 5.223 0.001 . 1 . . . . A 53 THR HA . 31031 1 362 . 1 . 1 53 53 THR HB H 1 3.844 0.001 . 1 . . . . A 53 THR HB . 31031 1 363 . 1 . 1 53 53 THR HG21 H 1 0.964 0.001 . 1 . . . . A 53 THR HG21 . 31031 1 364 . 1 . 1 53 53 THR HG22 H 1 0.964 0.001 . 1 . . . . A 53 THR HG22 . 31031 1 365 . 1 . 1 53 53 THR HG23 H 1 0.964 0.001 . 1 . . . . A 53 THR HG23 . 31031 1 366 . 1 . 1 54 54 VAL H H 1 8.232 0.001 . 1 . . . . A 54 VAL H . 31031 1 367 . 1 . 1 54 54 VAL HA H 1 4.497 0.001 . 1 . . . . A 54 VAL HA . 31031 1 368 . 1 . 1 54 54 VAL HB H 1 -0.427 0.000 . 1 . . . . A 54 VAL HB . 31031 1 369 . 1 . 1 54 54 VAL HG11 H 1 -0.339 0.001 . 2 . . . . A 54 VAL HG11 . 31031 1 370 . 1 . 1 54 54 VAL HG12 H 1 -0.339 0.001 . 2 . . . . A 54 VAL HG12 . 31031 1 371 . 1 . 1 54 54 VAL HG13 H 1 -0.339 0.001 . 2 . . . . A 54 VAL HG13 . 31031 1 372 . 1 . 1 54 54 VAL HG21 H 1 0.392 0.002 . 2 . . . . A 54 VAL HG21 . 31031 1 373 . 1 . 1 54 54 VAL HG22 H 1 0.392 0.002 . 2 . . . . A 54 VAL HG22 . 31031 1 374 . 1 . 1 54 54 VAL HG23 H 1 0.392 0.002 . 2 . . . . A 54 VAL HG23 . 31031 1 375 . 1 . 1 55 55 THR H H 1 8.382 0.000 . 1 . . . . A 55 THR H . 31031 1 376 . 1 . 1 55 55 THR HA H 1 4.739 0.001 . 1 . . . . A 55 THR HA . 31031 1 377 . 1 . 1 55 55 THR HB H 1 3.881 0.000 . 1 . . . . A 55 THR HB . 31031 1 378 . 1 . 1 55 55 THR HG21 H 1 1.187 0.001 . 1 . . . . A 55 THR HG21 . 31031 1 379 . 1 . 1 55 55 THR HG22 H 1 1.187 0.001 . 1 . . . . A 55 THR HG22 . 31031 1 380 . 1 . 1 55 55 THR HG23 H 1 1.187 0.001 . 1 . . . . A 55 THR HG23 . 31031 1 381 . 1 . 1 56 56 GLU H H 1 8.089 0.001 . 1 . . . . A 56 GLU H . 31031 1 382 . 1 . 1 56 56 GLU HA H 1 4.424 0.001 . 1 . . . . A 56 GLU HA . 31031 1 383 . 1 . 1 56 56 GLU HB2 H 1 2.155 0.000 . 2 . . . . A 56 GLU HB2 . 31031 1 384 . 1 . 1 56 56 GLU HB3 H 1 2.005 0.000 . 2 . . . . A 56 GLU HB3 . 31031 1 385 . 1 . 1 56 56 GLU HG2 H 1 2.508 0.000 . 2 . . . . A 56 GLU HG2 . 31031 1 386 . 1 . 1 56 56 GLU HG3 H 1 2.367 0.001 . 2 . . . . A 56 GLU HG3 . 31031 1 387 . 1 . 1 57 57 NH2 HN1 H 1 7.226 0.000 . 2 . . . . A 57 NH2 HN1 . 31031 1 388 . 1 . 1 57 57 NH2 HN2 H 1 7.226 0.000 . 2 . . . . A 57 NH2 HN2 . 31031 1 stop_ save_