data_30982 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30982 _Entry.Title ; Backbone-modified variant of the B domain of Staphylococcal protein A: Aib residues in helix 2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-01-14 _Entry.Accession_date 2022-01-14 _Entry.Last_release_date 2022-02-03 _Entry.Original_release_date 2022-02-03 _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 J. Santhouse J. R. . . 30982 2 J. Leung J. M.G. . . 30982 3 L. Chong L. T. . . 30982 4 W. Horne W. S. . . 30982 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 30982 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30982 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 418 30982 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-02-24 2022-01-14 update BMRB 'update entry citation' 30982 1 . . 2022-12-20 2022-01-14 original author 'original release' 30982 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7TIQ 'BMRB Entry Tracking System' 30982 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30982 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36320921 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Implications of the unfolded state in the folding energetics of heterogeneous-backbone protein mimetics ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem Sci.' _Citation.Journal_name_full 'Chemical science' _Citation.Journal_volume 13 _Citation.Journal_issue 40 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-6520 _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 11798 _Citation.Page_last 11806 _Citation.Year 2022 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 J. Santhouse J. R. . . 30982 1 2 J. Leung J. M.G. . . 30982 1 3 L. Chong L. T. . . 30982 1 4 W. Horne W. S. . . 30982 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30982 _Assembly.ID 1 _Assembly.Name 'Immunoglobulin G binding protein A' _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 . . . . . . 30982 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30982 _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 ; ADNKFNKEQQNAFYEILHLP NLNEXQRXAFIXSLXDDPSQ SANLLAEAKKLNDAQAPKX ; _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 59 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment 'B domain, residues 185-242' _Entity.Mutation G29A _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6458.166 _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 . ALA . 30982 1 2 . ASP . 30982 1 3 . ASN . 30982 1 4 . LYS . 30982 1 5 . PHE . 30982 1 6 . ASN . 30982 1 7 . LYS . 30982 1 8 . GLU . 30982 1 9 . GLN . 30982 1 10 . GLN . 30982 1 11 . ASN . 30982 1 12 . ALA . 30982 1 13 . PHE . 30982 1 14 . TYR . 30982 1 15 . GLU . 30982 1 16 . ILE . 30982 1 17 . LEU . 30982 1 18 . HIS . 30982 1 19 . LEU . 30982 1 20 . PRO . 30982 1 21 . ASN . 30982 1 22 . LEU . 30982 1 23 . ASN . 30982 1 24 . GLU . 30982 1 25 . AIB . 30982 1 26 . GLN . 30982 1 27 . ARG . 30982 1 28 . AIB . 30982 1 29 . ALA . 30982 1 30 . PHE . 30982 1 31 . ILE . 30982 1 32 . AIB . 30982 1 33 . SER . 30982 1 34 . LEU . 30982 1 35 . AIB . 30982 1 36 . ASP . 30982 1 37 . ASP . 30982 1 38 . PRO . 30982 1 39 . SER . 30982 1 40 . GLN . 30982 1 41 . SER . 30982 1 42 . ALA . 30982 1 43 . ASN . 30982 1 44 . LEU . 30982 1 45 . LEU . 30982 1 46 . ALA . 30982 1 47 . GLU . 30982 1 48 . ALA . 30982 1 49 . LYS . 30982 1 50 . LYS . 30982 1 51 . LEU . 30982 1 52 . ASN . 30982 1 53 . ASP . 30982 1 54 . ALA . 30982 1 55 . GLN . 30982 1 56 . ALA . 30982 1 57 . PRO . 30982 1 58 . LYS . 30982 1 59 . NH2 . 30982 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 . ALA 1 1 30982 1 . ASP 2 2 30982 1 . ASN 3 3 30982 1 . LYS 4 4 30982 1 . PHE 5 5 30982 1 . ASN 6 6 30982 1 . LYS 7 7 30982 1 . GLU 8 8 30982 1 . GLN 9 9 30982 1 . GLN 10 10 30982 1 . ASN 11 11 30982 1 . ALA 12 12 30982 1 . PHE 13 13 30982 1 . TYR 14 14 30982 1 . GLU 15 15 30982 1 . ILE 16 16 30982 1 . LEU 17 17 30982 1 . HIS 18 18 30982 1 . LEU 19 19 30982 1 . PRO 20 20 30982 1 . ASN 21 21 30982 1 . LEU 22 22 30982 1 . ASN 23 23 30982 1 . GLU 24 24 30982 1 . AIB 25 25 30982 1 . GLN 26 26 30982 1 . ARG 27 27 30982 1 . AIB 28 28 30982 1 . ALA 29 29 30982 1 . PHE 30 30 30982 1 . ILE 31 31 30982 1 . AIB 32 32 30982 1 . SER 33 33 30982 1 . LEU 34 34 30982 1 . AIB 35 35 30982 1 . ASP 36 36 30982 1 . ASP 37 37 30982 1 . PRO 38 38 30982 1 . SER 39 39 30982 1 . GLN 40 40 30982 1 . SER 41 41 30982 1 . ALA 42 42 30982 1 . ASN 43 43 30982 1 . LEU 44 44 30982 1 . LEU 45 45 30982 1 . ALA 46 46 30982 1 . GLU 47 47 30982 1 . ALA 48 48 30982 1 . LYS 49 49 30982 1 . LYS 50 50 30982 1 . LEU 51 51 30982 1 . ASN 52 52 30982 1 . ASP 53 53 30982 1 . ALA 54 54 30982 1 . GLN 55 55 30982 1 . ALA 56 56 30982 1 . PRO 57 57 30982 1 . LYS 58 58 30982 1 . NH2 59 59 30982 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 30982 _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 . 1280 organism . 'Staphylococcus aureus' 'Staphylococcus aureus' . . Bacteria . Staphylococcus aureus . . . . . . . . . . . . . 30982 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 30982 _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' . . . . . . . . . . . . . . . . 30982 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_AIB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AIB _Chem_comp.Entry_ID 30982 _Chem_comp.ID AIB _Chem_comp.Provenance PDB _Chem_comp.Name 'ALPHA-AMINOISOBUTYRIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code AIB _Chem_comp.PDB_code AIB _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 A _Chem_comp.Three_letter_code AIB _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) _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 ALA _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 'C4 H9 N O2' _Chem_comp.Formula_weight 103.120 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1AMT _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 CC(C)(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30982 AIB CC(C)(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30982 AIB CC(C)(N)C(O)=O SMILES CACTVS 3.341 30982 AIB CC(C)(N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30982 AIB FUOOLUPWFVMBKG-UHFFFAOYSA-N InChIKey InChI 1.03 30982 AIB InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) InChI InChI 1.03 30982 AIB O=C(O)C(N)(C)C SMILES ACDLabs 10.04 30982 AIB 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 '2-amino-2-methyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30982 AIB 2-methyl-L-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 30982 AIB 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 . . . . 48.065 . 2.462 . -1.964 . -1.298 0.711 0.969 1 . 30982 AIB CA CA CA CA . C . . N 0 . . . 1 N N . . . . 46.920 . 3.266 . -2.573 . -0.053 0.002 0.646 2 . 30982 AIB C C C C . C . . N 0 . . . 1 N N . . . . 45.865 . 2.301 . -3.116 . 0.144 -0.009 -0.847 3 . 30982 AIB O O O O1 . O . . N 0 . . . 1 N N . . . . 44.700 . 2.587 . -2.746 . 1.261 -0.025 -1.308 4 . 30982 AIB OXT OXT OXT O2 . O . . N 0 . . . 1 N Y . . . . 46.136 . 1.294 . -3.808 . -0.919 -0.003 -1.665 5 . 30982 AIB CB1 CB1 CB1 CB1 . C . . N 0 . . . 1 N N . . . . 47.457 . 4.132 . -3.656 . 1.126 0.715 1.311 6 . 30982 AIB CB2 CB2 CB2 CB2 . C . . N 0 . . . 1 N N . . . . 46.329 . 4.215 . -1.516 . -0.136 -1.435 1.161 7 . 30982 AIB H H H 1HN . H . . N 0 . . . 1 N N . . . . 48.768 . 3.105 . -1.601 . -1.199 1.649 0.612 8 . 30982 AIB H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 48.457 . 1.787 . -2.620 . -2.030 0.272 0.430 9 . 30982 AIB HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 N N . . . . 45.480 . 0.694 . -4.145 . -0.792 -0.010 -2.624 10 . 30982 AIB HB11 HB11 HB11 1HB1 . H . . N 0 . . . 0 N N . . . . 46.620 . 4.719 . -4.101 . 0.983 0.723 2.391 11 . 30982 AIB HB12 HB12 HB12 2HB1 . H . . N 0 . . . 0 N N . . . . 48.291 . 4.782 . -3.304 . 2.050 0.189 1.071 12 . 30982 AIB HB13 HB13 HB13 3HB1 . H . . N 0 . . . 0 N N . . . . 48.022 . 3.551 . -4.422 . 1.185 1.739 0.944 13 . 30982 AIB HB21 HB21 HB21 1HB2 . H . . N 0 . . . 0 N N . . . . 45.492 . 4.802 . -1.961 . 0.787 -1.961 0.921 14 . 30982 AIB HB22 HB22 HB22 2HB2 . H . . N 0 . . . 0 N N . . . . 46.015 . 3.672 . -0.593 . -0.279 -1.426 2.242 15 . 30982 AIB HB23 HB23 HB23 3HB2 . H . . N 0 . . . 0 N N . . . . 47.106 . 4.871 . -1.060 . -0.976 -1.943 0.687 16 . 30982 AIB stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 30982 AIB 2 . SING N H N N 2 . 30982 AIB 3 . SING N H2 N N 3 . 30982 AIB 4 . SING CA C N N 4 . 30982 AIB 5 . SING CA CB1 N N 5 . 30982 AIB 6 . SING CA CB2 N N 6 . 30982 AIB 7 . DOUB C O N N 7 . 30982 AIB 8 . SING C OXT N N 8 . 30982 AIB 9 . SING OXT HO2 N N 9 . 30982 AIB 10 . SING CB1 HB11 N N 10 . 30982 AIB 11 . SING CB1 HB12 N N 11 . 30982 AIB 12 . SING CB1 HB13 N N 12 . 30982 AIB 13 . SING CB2 HB21 N N 13 . 30982 AIB 14 . SING CB2 HB22 N N 14 . 30982 AIB 15 . SING CB2 HB23 N N 15 . 30982 AIB stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 30982 _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 30982 NH2 N SMILES ACDLabs 10.04 30982 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30982 NH2 [NH2] SMILES CACTVS 3.341 30982 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30982 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30982 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30982 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 30982 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 . 30982 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30982 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30982 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 . 30982 NH2 2 . SING N HN2 N N 2 . 30982 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30982 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.64 mM B Domain of Staphylococcal protein A: Aib25, Aib27, Aib32, Aib35, 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 'B Domain of Staphylococcal protein A: Aib25, Aib27, Aib32, Aib35' 'natural abundance' . . 1 $entity_1 . . 0.64 . . mM . . . . 30982 1 2 dss 'natural abundance' . . . . . . 0.2 . . mM . . . . 30982 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 30982 _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' 10 . mM 30982 1 pH 5 . pH* 30982 1 pressure 1 . atm 30982 1 temperature 303 . K 30982 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30982 _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' . . 30982 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30982 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30982 _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' . . 30982 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30982 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30982 _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" . . 30982 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30982 3 'structure calculation' . 30982 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 30982 _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 30982 _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 . . . 30982 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 30982 _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 . . . . . . . . . . . . . . . . . 30982 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30982 1 3 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30982 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 30982 _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 . . . . . 30982 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 30982 _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' . . . 30982 1 2 '2D 1H-1H NOESY' . . . 30982 1 3 '2D 1H-1H COSY' . . . 30982 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 ALA HA H 1 4.125 0.000 . 1 . . . . A 1 ALA HA . 30982 1 2 . 1 . 1 1 1 ALA HB1 H 1 1.548 0.000 . 1 . . . . A 1 ALA HB1 . 30982 1 3 . 1 . 1 1 1 ALA HB2 H 1 1.548 0.000 . 1 . . . . A 1 ALA HB2 . 30982 1 4 . 1 . 1 1 1 ALA HB3 H 1 1.548 0.000 . 1 . . . . A 1 ALA HB3 . 30982 1 5 . 1 . 1 2 2 ASP H H 1 8.680 0.000 . 1 . . . . A 2 ASP H . 30982 1 6 . 1 . 1 2 2 ASP HA H 1 4.666 0.000 . 1 . . . . A 2 ASP HA . 30982 1 7 . 1 . 1 2 2 ASP HB2 H 1 2.734 0.001 . 2 . . . . A 2 ASP HB2 . 30982 1 8 . 1 . 1 2 2 ASP HB3 H 1 2.621 0.005 . 2 . . . . A 2 ASP HB3 . 30982 1 9 . 1 . 1 3 3 ASN H H 1 8.471 0.000 . 1 . . . . A 3 ASN H . 30982 1 10 . 1 . 1 3 3 ASN HA H 1 4.651 0.000 . 1 . . . . A 3 ASN HA . 30982 1 11 . 1 . 1 3 3 ASN HB2 H 1 2.742 0.000 . 1 . . . . A 3 ASN HB2 . 30982 1 12 . 1 . 1 3 3 ASN HB3 H 1 2.742 0.000 . 1 . . . . A 3 ASN HB3 . 30982 1 13 . 1 . 1 3 3 ASN HD21 H 1 6.864 0.000 . 2 . . . . A 3 ASN HD21 . 30982 1 14 . 1 . 1 3 3 ASN HD22 H 1 7.576 0.000 . 2 . . . . A 3 ASN HD22 . 30982 1 15 . 1 . 1 4 4 LYS H H 1 8.223 0.000 . 1 . . . . A 4 LYS H . 30982 1 16 . 1 . 1 4 4 LYS HA H 1 4.200 0.002 . 1 . . . . A 4 LYS HA . 30982 1 17 . 1 . 1 4 4 LYS HB2 H 1 1.728 0.000 . 2 . . . . A 4 LYS HB2 . 30982 1 18 . 1 . 1 4 4 LYS HB3 H 1 1.672 0.000 . 2 . . . . A 4 LYS HB3 . 30982 1 19 . 1 . 1 4 4 LYS HG2 H 1 1.267 0.000 . 1 . . . . A 4 LYS HG2 . 30982 1 20 . 1 . 1 4 4 LYS HG3 H 1 1.267 0.000 . 1 . . . . A 4 LYS HG3 . 30982 1 21 . 1 . 1 4 4 LYS HD2 H 1 1.618 0.000 . 1 . . . . A 4 LYS HD2 . 30982 1 22 . 1 . 1 4 4 LYS HD3 H 1 1.618 0.000 . 1 . . . . A 4 LYS HD3 . 30982 1 23 . 1 . 1 4 4 LYS HE2 H 1 2.963 0.000 . 1 . . . . A 4 LYS HE2 . 30982 1 24 . 1 . 1 4 4 LYS HE3 H 1 2.963 0.000 . 1 . . . . A 4 LYS HE3 . 30982 1 25 . 1 . 1 5 5 PHE H H 1 8.214 0.000 . 1 . . . . A 5 PHE H . 30982 1 26 . 1 . 1 5 5 PHE HA H 1 4.934 0.000 . 1 . . . . A 5 PHE HA . 30982 1 27 . 1 . 1 5 5 PHE HB2 H 1 3.321 0.000 . 2 . . . . A 5 PHE HB2 . 30982 1 28 . 1 . 1 5 5 PHE HB3 H 1 2.988 0.000 . 2 . . . . A 5 PHE HB3 . 30982 1 29 . 1 . 1 5 5 PHE HD1 H 1 7.194 0.000 . 1 . . . . A 5 PHE HD1 . 30982 1 30 . 1 . 1 5 5 PHE HD2 H 1 7.194 0.000 . 1 . . . . A 5 PHE HD2 . 30982 1 31 . 1 . 1 5 5 PHE HE1 H 1 7.065 0.000 . 1 . . . . A 5 PHE HE1 . 30982 1 32 . 1 . 1 5 5 PHE HE2 H 1 7.065 0.000 . 1 . . . . A 5 PHE HE2 . 30982 1 33 . 1 . 1 5 5 PHE HZ H 1 6.992 0.000 . 1 . . . . A 5 PHE HZ . 30982 1 34 . 1 . 1 6 6 ASN H H 1 8.345 0.000 . 1 . . . . A 6 ASN H . 30982 1 35 . 1 . 1 6 6 ASN HA H 1 4.755 0.004 . 1 . . . . A 6 ASN HA . 30982 1 36 . 1 . 1 6 6 ASN HB2 H 1 3.227 0.001 . 2 . . . . A 6 ASN HB2 . 30982 1 37 . 1 . 1 6 6 ASN HB3 H 1 2.957 0.001 . 2 . . . . A 6 ASN HB3 . 30982 1 38 . 1 . 1 6 6 ASN HD21 H 1 6.952 0.000 . 2 . . . . A 6 ASN HD21 . 30982 1 39 . 1 . 1 6 6 ASN HD22 H 1 7.539 0.000 . 2 . . . . A 6 ASN HD22 . 30982 1 40 . 1 . 1 7 7 LYS H H 1 8.383 0.000 . 1 . . . . A 7 LYS H . 30982 1 41 . 1 . 1 7 7 LYS HA H 1 3.982 0.003 . 1 . . . . A 7 LYS HA . 30982 1 42 . 1 . 1 7 7 LYS HB2 H 1 1.870 0.000 . 2 . . . . A 7 LYS HB2 . 30982 1 43 . 1 . 1 7 7 LYS HB3 H 1 1.833 0.002 . 2 . . . . A 7 LYS HB3 . 30982 1 44 . 1 . 1 7 7 LYS HG2 H 1 1.511 0.000 . 2 . . . . A 7 LYS HG2 . 30982 1 45 . 1 . 1 7 7 LYS HG3 H 1 1.456 0.000 . 2 . . . . A 7 LYS HG3 . 30982 1 46 . 1 . 1 7 7 LYS HD2 H 1 1.717 0.001 . 1 . . . . A 7 LYS HD2 . 30982 1 47 . 1 . 1 7 7 LYS HD3 H 1 1.717 0.001 . 1 . . . . A 7 LYS HD3 . 30982 1 48 . 1 . 1 7 7 LYS HE2 H 1 3.024 0.002 . 1 . . . . A 7 LYS HE2 . 30982 1 49 . 1 . 1 7 7 LYS HE3 H 1 3.024 0.002 . 1 . . . . A 7 LYS HE3 . 30982 1 50 . 1 . 1 8 8 GLU H H 1 8.342 0.000 . 1 . . . . A 8 GLU H . 30982 1 51 . 1 . 1 8 8 GLU HA H 1 4.114 0.001 . 1 . . . . A 8 GLU HA . 30982 1 52 . 1 . 1 8 8 GLU HB2 H 1 2.125 0.000 . 2 . . . . A 8 GLU HB2 . 30982 1 53 . 1 . 1 8 8 GLU HB3 H 1 2.072 0.000 . 2 . . . . A 8 GLU HB3 . 30982 1 54 . 1 . 1 8 8 GLU HG2 H 1 2.343 0.000 . 1 . . . . A 8 GLU HG2 . 30982 1 55 . 1 . 1 8 8 GLU HG3 H 1 2.343 0.000 . 1 . . . . A 8 GLU HG3 . 30982 1 56 . 1 . 1 9 9 GLN H H 1 8.386 0.000 . 1 . . . . A 9 GLN H . 30982 1 57 . 1 . 1 9 9 GLN HA H 1 3.913 0.002 . 1 . . . . A 9 GLN HA . 30982 1 58 . 1 . 1 9 9 GLN HB2 H 1 2.160 0.000 . 2 . . . . A 9 GLN HB2 . 30982 1 59 . 1 . 1 9 9 GLN HB3 H 1 1.515 0.000 . 2 . . . . A 9 GLN HB3 . 30982 1 60 . 1 . 1 9 9 GLN HG2 H 1 2.373 0.000 . 1 . . . . A 9 GLN HG2 . 30982 1 61 . 1 . 1 9 9 GLN HG3 H 1 2.373 0.000 . 1 . . . . A 9 GLN HG3 . 30982 1 62 . 1 . 1 9 9 GLN HE21 H 1 6.811 0.000 . 2 . . . . A 9 GLN HE21 . 30982 1 63 . 1 . 1 9 9 GLN HE22 H 1 7.311 0.000 . 2 . . . . A 9 GLN HE22 . 30982 1 64 . 1 . 1 10 10 GLN H H 1 8.454 0.000 . 1 . . . . A 10 GLN H . 30982 1 65 . 1 . 1 10 10 GLN HA H 1 3.977 0.000 . 1 . . . . A 10 GLN HA . 30982 1 66 . 1 . 1 10 10 GLN HB2 H 1 2.163 0.000 . 1 . . . . A 10 GLN HB2 . 30982 1 67 . 1 . 1 10 10 GLN HB3 H 1 2.163 0.000 . 1 . . . . A 10 GLN HB3 . 30982 1 68 . 1 . 1 10 10 GLN HG2 H 1 2.356 0.000 . 1 . . . . A 10 GLN HG2 . 30982 1 69 . 1 . 1 10 10 GLN HG3 H 1 2.356 0.000 . 1 . . . . A 10 GLN HG3 . 30982 1 70 . 1 . 1 10 10 GLN HE21 H 1 6.809 0.000 . 2 . . . . A 10 GLN HE21 . 30982 1 71 . 1 . 1 10 10 GLN HE22 H 1 7.554 0.000 . 2 . . . . A 10 GLN HE22 . 30982 1 72 . 1 . 1 11 11 ASN H H 1 8.355 0.000 . 1 . . . . A 11 ASN H . 30982 1 73 . 1 . 1 11 11 ASN HA H 1 4.600 0.000 . 1 . . . . A 11 ASN HA . 30982 1 74 . 1 . 1 11 11 ASN HB2 H 1 2.916 0.002 . 1 . . . . A 11 ASN HB2 . 30982 1 75 . 1 . 1 11 11 ASN HB3 H 1 2.916 0.002 . 1 . . . . A 11 ASN HB3 . 30982 1 76 . 1 . 1 11 11 ASN HD21 H 1 6.988 0.000 . 2 . . . . A 11 ASN HD21 . 30982 1 77 . 1 . 1 11 11 ASN HD22 H 1 7.743 0.000 . 2 . . . . A 11 ASN HD22 . 30982 1 78 . 1 . 1 12 12 ALA H H 1 8.022 0.000 . 1 . . . . A 12 ALA H . 30982 1 79 . 1 . 1 12 12 ALA HA H 1 4.088 0.001 . 1 . . . . A 12 ALA HA . 30982 1 80 . 1 . 1 12 12 ALA HB1 H 1 1.458 0.000 . 1 . . . . A 12 ALA HB1 . 30982 1 81 . 1 . 1 12 12 ALA HB2 H 1 1.458 0.000 . 1 . . . . A 12 ALA HB2 . 30982 1 82 . 1 . 1 12 12 ALA HB3 H 1 1.458 0.000 . 1 . . . . A 12 ALA HB3 . 30982 1 83 . 1 . 1 13 13 PHE H H 1 8.052 0.000 . 1 . . . . A 13 PHE H . 30982 1 84 . 1 . 1 13 13 PHE HA H 1 3.862 0.000 . 1 . . . . A 13 PHE HA . 30982 1 85 . 1 . 1 13 13 PHE HB2 H 1 3.170 0.000 . 2 . . . . A 13 PHE HB2 . 30982 1 86 . 1 . 1 13 13 PHE HB3 H 1 3.065 0.002 . 2 . . . . A 13 PHE HB3 . 30982 1 87 . 1 . 1 13 13 PHE HD1 H 1 7.017 0.001 . 1 . . . . A 13 PHE HD1 . 30982 1 88 . 1 . 1 13 13 PHE HD2 H 1 7.017 0.001 . 1 . . . . A 13 PHE HD2 . 30982 1 89 . 1 . 1 13 13 PHE HE1 H 1 7.066 0.000 . 1 . . . . A 13 PHE HE1 . 30982 1 90 . 1 . 1 13 13 PHE HE2 H 1 7.066 0.000 . 1 . . . . A 13 PHE HE2 . 30982 1 91 . 1 . 1 14 14 TYR H H 1 8.042 0.000 . 1 . . . . A 14 TYR H . 30982 1 92 . 1 . 1 14 14 TYR HA H 1 3.913 0.000 . 1 . . . . A 14 TYR HA . 30982 1 93 . 1 . 1 14 14 TYR HB2 H 1 3.165 0.000 . 1 . . . . A 14 TYR HB2 . 30982 1 94 . 1 . 1 14 14 TYR HB3 H 1 3.165 0.000 . 1 . . . . A 14 TYR HB3 . 30982 1 95 . 1 . 1 14 14 TYR HD1 H 1 7.079 0.000 . 1 . . . . A 14 TYR HD1 . 30982 1 96 . 1 . 1 14 14 TYR HD2 H 1 7.079 0.000 . 1 . . . . A 14 TYR HD2 . 30982 1 97 . 1 . 1 14 14 TYR HE1 H 1 6.662 0.000 . 1 . . . . A 14 TYR HE1 . 30982 1 98 . 1 . 1 14 14 TYR HE2 H 1 6.662 0.000 . 1 . . . . A 14 TYR HE2 . 30982 1 99 . 1 . 1 15 15 GLU H H 1 8.659 0.000 . 1 . . . . A 15 GLU H . 30982 1 100 . 1 . 1 15 15 GLU HA H 1 4.018 0.001 . 1 . . . . A 15 GLU HA . 30982 1 101 . 1 . 1 15 15 GLU HB2 H 1 2.164 0.000 . 2 . . . . A 15 GLU HB2 . 30982 1 102 . 1 . 1 15 15 GLU HB3 H 1 2.006 0.000 . 2 . . . . A 15 GLU HB3 . 30982 1 103 . 1 . 1 15 15 GLU HG2 H 1 2.469 0.001 . 2 . . . . A 15 GLU HG2 . 30982 1 104 . 1 . 1 15 15 GLU HG3 H 1 2.275 0.001 . 2 . . . . A 15 GLU HG3 . 30982 1 105 . 1 . 1 16 16 ILE H H 1 8.327 0.000 . 1 . . . . A 16 ILE H . 30982 1 106 . 1 . 1 16 16 ILE HA H 1 3.409 0.001 . 1 . . . . A 16 ILE HA . 30982 1 107 . 1 . 1 16 16 ILE HB H 1 1.808 0.001 . 1 . . . . A 16 ILE HB . 30982 1 108 . 1 . 1 16 16 ILE HG12 H 1 1.812 0.000 . 1 . . . . A 16 ILE HG12 . 30982 1 109 . 1 . 1 16 16 ILE HG13 H 1 1.812 0.000 . 1 . . . . A 16 ILE HG13 . 30982 1 110 . 1 . 1 16 16 ILE HG21 H 1 0.768 0.001 . 1 . . . . A 16 ILE HG21 . 30982 1 111 . 1 . 1 16 16 ILE HG22 H 1 0.768 0.001 . 1 . . . . A 16 ILE HG22 . 30982 1 112 . 1 . 1 16 16 ILE HG23 H 1 0.768 0.001 . 1 . . . . A 16 ILE HG23 . 30982 1 113 . 1 . 1 16 16 ILE HD11 H 1 0.532 0.000 . 1 . . . . A 16 ILE HD11 . 30982 1 114 . 1 . 1 16 16 ILE HD12 H 1 0.532 0.000 . 1 . . . . A 16 ILE HD12 . 30982 1 115 . 1 . 1 16 16 ILE HD13 H 1 0.532 0.000 . 1 . . . . A 16 ILE HD13 . 30982 1 116 . 1 . 1 17 17 LEU H H 1 7.667 0.000 . 1 . . . . A 17 LEU H . 30982 1 117 . 1 . 1 17 17 LEU HA H 1 3.779 0.001 . 1 . . . . A 17 LEU HA . 30982 1 118 . 1 . 1 17 17 LEU HB2 H 1 1.570 0.000 . 2 . . . . A 17 LEU HB2 . 30982 1 119 . 1 . 1 17 17 LEU HB3 H 1 1.225 0.000 . 2 . . . . A 17 LEU HB3 . 30982 1 120 . 1 . 1 17 17 LEU HG H 1 1.570 0.002 . 1 . . . . A 17 LEU HG . 30982 1 121 . 1 . 1 17 17 LEU HD11 H 1 0.602 0.000 . 2 . . . . A 17 LEU HD11 . 30982 1 122 . 1 . 1 17 17 LEU HD12 H 1 0.602 0.000 . 2 . . . . A 17 LEU HD12 . 30982 1 123 . 1 . 1 17 17 LEU HD13 H 1 0.602 0.000 . 2 . . . . A 17 LEU HD13 . 30982 1 124 . 1 . 1 17 17 LEU HD21 H 1 0.673 0.000 . 2 . . . . A 17 LEU HD21 . 30982 1 125 . 1 . 1 17 17 LEU HD22 H 1 0.673 0.000 . 2 . . . . A 17 LEU HD22 . 30982 1 126 . 1 . 1 17 17 LEU HD23 H 1 0.673 0.000 . 2 . . . . A 17 LEU HD23 . 30982 1 127 . 1 . 1 18 18 HIS H H 1 7.416 0.000 . 1 . . . . A 18 HIS H . 30982 1 128 . 1 . 1 18 18 HIS HA H 1 4.516 0.001 . 1 . . . . A 18 HIS HA . 30982 1 129 . 1 . 1 18 18 HIS HB2 H 1 3.417 0.001 . 2 . . . . A 18 HIS HB2 . 30982 1 130 . 1 . 1 18 18 HIS HB3 H 1 2.797 0.000 . 2 . . . . A 18 HIS HB3 . 30982 1 131 . 1 . 1 18 18 HIS HD2 H 1 7.112 0.000 . 1 . . . . A 18 HIS HD2 . 30982 1 132 . 1 . 1 18 18 HIS HE1 H 1 8.333 0.000 . 1 . . . . A 18 HIS HE1 . 30982 1 133 . 1 . 1 19 19 LEU H H 1 7.323 0.000 . 1 . . . . A 19 LEU H . 30982 1 134 . 1 . 1 19 19 LEU HA H 1 4.483 0.002 . 1 . . . . A 19 LEU HA . 30982 1 135 . 1 . 1 19 19 LEU HB2 H 1 1.711 0.003 . 2 . . . . A 19 LEU HB2 . 30982 1 136 . 1 . 1 19 19 LEU HB3 H 1 1.391 0.002 . 2 . . . . A 19 LEU HB3 . 30982 1 137 . 1 . 1 19 19 LEU HG H 1 2.188 0.002 . 1 . . . . A 19 LEU HG . 30982 1 138 . 1 . 1 19 19 LEU HD11 H 1 0.681 0.000 . 2 . . . . A 19 LEU HD11 . 30982 1 139 . 1 . 1 19 19 LEU HD12 H 1 0.681 0.000 . 2 . . . . A 19 LEU HD12 . 30982 1 140 . 1 . 1 19 19 LEU HD13 H 1 0.681 0.000 . 2 . . . . A 19 LEU HD13 . 30982 1 141 . 1 . 1 19 19 LEU HD21 H 1 0.876 0.000 . 2 . . . . A 19 LEU HD21 . 30982 1 142 . 1 . 1 19 19 LEU HD22 H 1 0.876 0.000 . 2 . . . . A 19 LEU HD22 . 30982 1 143 . 1 . 1 19 19 LEU HD23 H 1 0.876 0.000 . 2 . . . . A 19 LEU HD23 . 30982 1 144 . 1 . 1 20 20 PRO HA H 1 4.412 0.001 . 1 . . . . A 20 PRO HA . 30982 1 145 . 1 . 1 20 20 PRO HB2 H 1 2.334 0.000 . 2 . . . . A 20 PRO HB2 . 30982 1 146 . 1 . 1 20 20 PRO HB3 H 1 1.998 0.000 . 2 . . . . A 20 PRO HB3 . 30982 1 147 . 1 . 1 20 20 PRO HG2 H 1 2.181 0.000 . 1 . . . . A 20 PRO HG2 . 30982 1 148 . 1 . 1 20 20 PRO HG3 H 1 2.181 0.000 . 1 . . . . A 20 PRO HG3 . 30982 1 149 . 1 . 1 20 20 PRO HD2 H 1 4.040 0.000 . 2 . . . . A 20 PRO HD2 . 30982 1 150 . 1 . 1 20 20 PRO HD3 H 1 3.813 0.000 . 2 . . . . A 20 PRO HD3 . 30982 1 151 . 1 . 1 21 21 ASN H H 1 8.913 0.000 . 1 . . . . A 21 ASN H . 30982 1 152 . 1 . 1 21 21 ASN HA H 1 5.021 0.000 . 1 . . . . A 21 ASN HA . 30982 1 153 . 1 . 1 21 21 ASN HB2 H 1 2.911 0.000 . 1 . . . . A 21 ASN HB2 . 30982 1 154 . 1 . 1 21 21 ASN HB3 H 1 2.911 0.000 . 1 . . . . A 21 ASN HB3 . 30982 1 155 . 1 . 1 21 21 ASN HD21 H 1 7.004 0.000 . 2 . . . . A 21 ASN HD21 . 30982 1 156 . 1 . 1 21 21 ASN HD22 H 1 7.410 0.000 . 2 . . . . A 21 ASN HD22 . 30982 1 157 . 1 . 1 22 22 LEU H H 1 6.538 0.000 . 1 . . . . A 22 LEU H . 30982 1 158 . 1 . 1 22 22 LEU HA H 1 4.441 0.001 . 1 . . . . A 22 LEU HA . 30982 1 159 . 1 . 1 22 22 LEU HB2 H 1 1.693 0.000 . 2 . . . . A 22 LEU HB2 . 30982 1 160 . 1 . 1 22 22 LEU HB3 H 1 1.638 0.000 . 2 . . . . A 22 LEU HB3 . 30982 1 161 . 1 . 1 22 22 LEU HG H 1 1.702 0.002 . 1 . . . . A 22 LEU HG . 30982 1 162 . 1 . 1 22 22 LEU HD11 H 1 0.882 0.000 . 2 . . . . A 22 LEU HD11 . 30982 1 163 . 1 . 1 22 22 LEU HD12 H 1 0.882 0.000 . 2 . . . . A 22 LEU HD12 . 30982 1 164 . 1 . 1 22 22 LEU HD13 H 1 0.882 0.000 . 2 . . . . A 22 LEU HD13 . 30982 1 165 . 1 . 1 22 22 LEU HD21 H 1 0.968 0.001 . 2 . . . . A 22 LEU HD21 . 30982 1 166 . 1 . 1 22 22 LEU HD22 H 1 0.968 0.001 . 2 . . . . A 22 LEU HD22 . 30982 1 167 . 1 . 1 22 22 LEU HD23 H 1 0.968 0.001 . 2 . . . . A 22 LEU HD23 . 30982 1 168 . 1 . 1 23 23 ASN H H 1 8.602 0.000 . 1 . . . . A 23 ASN H . 30982 1 169 . 1 . 1 23 23 ASN HA H 1 4.933 0.000 . 1 . . . . A 23 ASN HA . 30982 1 170 . 1 . 1 23 23 ASN HB2 H 1 3.215 0.001 . 2 . . . . A 23 ASN HB2 . 30982 1 171 . 1 . 1 23 23 ASN HB3 H 1 2.849 0.002 . 2 . . . . A 23 ASN HB3 . 30982 1 172 . 1 . 1 23 23 ASN HD21 H 1 6.875 0.000 . 2 . . . . A 23 ASN HD21 . 30982 1 173 . 1 . 1 23 23 ASN HD22 H 1 7.422 0.000 . 2 . . . . A 23 ASN HD22 . 30982 1 174 . 1 . 1 24 24 GLU H H 1 8.617 0.001 . 1 . . . . A 24 GLU H . 30982 1 175 . 1 . 1 24 24 GLU HA H 1 3.911 0.002 . 1 . . . . A 24 GLU HA . 30982 1 176 . 1 . 1 24 24 GLU HB2 H 1 2.065 0.000 . 2 . . . . A 24 GLU HB2 . 30982 1 177 . 1 . 1 24 24 GLU HB3 H 1 2.029 0.000 . 2 . . . . A 24 GLU HB3 . 30982 1 178 . 1 . 1 24 24 GLU HG2 H 1 2.400 0.000 . 1 . . . . A 24 GLU HG2 . 30982 1 179 . 1 . 1 24 24 GLU HG3 H 1 2.400 0.000 . 1 . . . . A 24 GLU HG3 . 30982 1 180 . 1 . 1 25 25 AIB H H 1 8.182 0.000 . 1 . . . . A 25 AIB H . 30982 1 181 . 1 . 1 25 25 AIB HB11 H 1 1.449 0.000 . 2 . . . . A 25 AIB QB1 . 30982 1 182 . 1 . 1 25 25 AIB HB12 H 1 1.449 0.000 . 2 . . . . A 25 AIB QB1 . 30982 1 183 . 1 . 1 25 25 AIB HB13 H 1 1.449 0.000 . 2 . . . . A 25 AIB QB1 . 30982 1 184 . 1 . 1 25 25 AIB HB21 H 1 1.477 0.000 . 2 . . . . A 25 AIB QB2 . 30982 1 185 . 1 . 1 25 25 AIB HB22 H 1 1.477 0.000 . 2 . . . . A 25 AIB QB2 . 30982 1 186 . 1 . 1 25 25 AIB HB23 H 1 1.477 0.000 . 2 . . . . A 25 AIB QB2 . 30982 1 187 . 1 . 1 26 26 GLN H H 1 8.388 0.000 . 1 . . . . A 26 GLN H . 30982 1 188 . 1 . 1 26 26 GLN HA H 1 3.965 0.001 . 1 . . . . A 26 GLN HA . 30982 1 189 . 1 . 1 26 26 GLN HB2 H 1 2.352 0.000 . 2 . . . . A 26 GLN HB2 . 30982 1 190 . 1 . 1 26 26 GLN HB3 H 1 1.829 0.000 . 2 . . . . A 26 GLN HB3 . 30982 1 191 . 1 . 1 26 26 GLN HG2 H 1 2.499 0.002 . 1 . . . . A 26 GLN HG2 . 30982 1 192 . 1 . 1 26 26 GLN HG3 H 1 2.499 0.002 . 1 . . . . A 26 GLN HG3 . 30982 1 193 . 1 . 1 26 26 GLN HE21 H 1 7.560 0.000 . 2 . . . . A 26 GLN HE21 . 30982 1 194 . 1 . 1 26 26 GLN HE22 H 1 8.236 0.000 . 2 . . . . A 26 GLN HE22 . 30982 1 195 . 1 . 1 27 27 ARG H H 1 8.388 0.000 . 1 . . . . A 27 ARG H . 30982 1 196 . 1 . 1 27 27 ARG HA H 1 3.728 0.002 . 1 . . . . A 27 ARG HA . 30982 1 197 . 1 . 1 27 27 ARG HB2 H 1 1.891 0.000 . 2 . . . . A 27 ARG HB2 . 30982 1 198 . 1 . 1 27 27 ARG HB3 H 1 1.806 0.000 . 2 . . . . A 27 ARG HB3 . 30982 1 199 . 1 . 1 27 27 ARG HG2 H 1 1.709 0.000 . 2 . . . . A 27 ARG HG2 . 30982 1 200 . 1 . 1 27 27 ARG HG3 H 1 1.508 0.000 . 2 . . . . A 27 ARG HG3 . 30982 1 201 . 1 . 1 27 27 ARG HD2 H 1 3.381 0.000 . 2 . . . . A 27 ARG HD2 . 30982 1 202 . 1 . 1 27 27 ARG HD3 H 1 3.178 0.000 . 2 . . . . A 27 ARG HD3 . 30982 1 203 . 1 . 1 28 28 AIB H H 1 8.220 0.000 . 1 . . . . A 28 AIB H . 30982 1 204 . 1 . 1 28 28 AIB HB11 H 1 1.674 0.000 . 1 . . . . A 28 AIB HB11 . 30982 1 205 . 1 . 1 28 28 AIB HB12 H 1 1.674 0.000 . 1 . . . . A 28 AIB HB11 . 30982 1 206 . 1 . 1 28 28 AIB HB13 H 1 1.674 0.000 . 1 . . . . A 28 AIB HB11 . 30982 1 207 . 1 . 1 29 29 ALA H H 1 8.047 0.000 . 1 . . . . A 29 ALA H . 30982 1 208 . 1 . 1 29 29 ALA HA H 1 4.226 0.002 . 1 . . . . A 29 ALA HA . 30982 1 209 . 1 . 1 29 29 ALA HB1 H 1 1.458 0.000 . 1 . . . . A 29 ALA HB1 . 30982 1 210 . 1 . 1 29 29 ALA HB2 H 1 1.458 0.000 . 1 . . . . A 29 ALA HB2 . 30982 1 211 . 1 . 1 29 29 ALA HB3 H 1 1.458 0.000 . 1 . . . . A 29 ALA HB3 . 30982 1 212 . 1 . 1 30 30 PHE H H 1 8.050 0.000 . 1 . . . . A 30 PHE H . 30982 1 213 . 1 . 1 30 30 PHE HA H 1 4.335 0.002 . 1 . . . . A 30 PHE HA . 30982 1 214 . 1 . 1 30 30 PHE HB2 H 1 3.065 0.000 . 2 . . . . A 30 PHE HB2 . 30982 1 215 . 1 . 1 30 30 PHE HB3 H 1 2.970 0.000 . 2 . . . . A 30 PHE HB3 . 30982 1 216 . 1 . 1 30 30 PHE HD1 H 1 7.292 0.000 . 1 . . . . A 30 PHE HD1 . 30982 1 217 . 1 . 1 30 30 PHE HD2 H 1 7.292 0.000 . 1 . . . . A 30 PHE HD2 . 30982 1 218 . 1 . 1 30 30 PHE HE1 H 1 7.120 0.001 . 1 . . . . A 30 PHE HE1 . 30982 1 219 . 1 . 1 30 30 PHE HE2 H 1 7.120 0.001 . 1 . . . . A 30 PHE HE2 . 30982 1 220 . 1 . 1 30 30 PHE HZ H 1 7.293 0.000 . 1 . . . . A 30 PHE HZ . 30982 1 221 . 1 . 1 31 31 ILE H H 1 7.896 0.000 . 1 . . . . A 31 ILE H . 30982 1 222 . 1 . 1 31 31 ILE HA H 1 3.688 0.002 . 1 . . . . A 31 ILE HA . 30982 1 223 . 1 . 1 31 31 ILE HB H 1 2.194 0.001 . 1 . . . . A 31 ILE HB . 30982 1 224 . 1 . 1 31 31 ILE HG12 H 1 1.516 0.000 . 2 . . . . A 31 ILE HG12 . 30982 1 225 . 1 . 1 31 31 ILE HG13 H 1 1.390 0.001 . 2 . . . . A 31 ILE HG13 . 30982 1 226 . 1 . 1 31 31 ILE HG21 H 1 0.881 0.000 . 1 . . . . A 31 ILE HG21 . 30982 1 227 . 1 . 1 31 31 ILE HG22 H 1 0.881 0.000 . 1 . . . . A 31 ILE HG22 . 30982 1 228 . 1 . 1 31 31 ILE HG23 H 1 0.881 0.000 . 1 . . . . A 31 ILE HG23 . 30982 1 229 . 1 . 1 31 31 ILE HD11 H 1 0.767 0.000 . 1 . . . . A 31 ILE HD11 . 30982 1 230 . 1 . 1 31 31 ILE HD12 H 1 0.767 0.000 . 1 . . . . A 31 ILE HD12 . 30982 1 231 . 1 . 1 31 31 ILE HD13 H 1 0.767 0.000 . 1 . . . . A 31 ILE HD13 . 30982 1 232 . 1 . 1 32 32 AIB H H 1 8.046 0.000 . 1 . . . . A 32 AIB H . 30982 1 233 . 1 . 1 32 32 AIB HB11 H 1 1.459 0.000 . 2 . . . . A 32 AIB QB1 . 30982 1 234 . 1 . 1 32 32 AIB HB12 H 1 1.459 0.000 . 2 . . . . A 32 AIB QB1 . 30982 1 235 . 1 . 1 32 32 AIB HB13 H 1 1.459 0.000 . 2 . . . . A 32 AIB QB1 . 30982 1 236 . 1 . 1 32 32 AIB HB21 H 1 1.570 0.000 . 2 . . . . A 32 AIB QB2 . 30982 1 237 . 1 . 1 32 32 AIB HB22 H 1 1.570 0.000 . 2 . . . . A 32 AIB QB2 . 30982 1 238 . 1 . 1 32 32 AIB HB23 H 1 1.570 0.000 . 2 . . . . A 32 AIB QB2 . 30982 1 239 . 1 . 1 33 33 SER H H 1 7.707 0.001 . 1 . . . . A 33 SER H . 30982 1 240 . 1 . 1 33 33 SER HA H 1 4.181 0.002 . 1 . . . . A 33 SER HA . 30982 1 241 . 1 . 1 33 33 SER HB2 H 1 4.052 0.000 . 2 . . . . A 33 SER HB2 . 30982 1 242 . 1 . 1 33 33 SER HB3 H 1 3.925 0.001 . 2 . . . . A 33 SER HB3 . 30982 1 243 . 1 . 1 34 34 LEU H H 1 8.029 0.000 . 1 . . . . A 34 LEU H . 30982 1 244 . 1 . 1 34 34 LEU HA H 1 3.714 0.002 . 1 . . . . A 34 LEU HA . 30982 1 245 . 1 . 1 34 34 LEU HB2 H 1 1.726 0.002 . 2 . . . . A 34 LEU HB2 . 30982 1 246 . 1 . 1 34 34 LEU HB3 H 1 1.519 0.000 . 2 . . . . A 34 LEU HB3 . 30982 1 247 . 1 . 1 34 34 LEU HG H 1 1.621 0.003 . 1 . . . . A 34 LEU HG . 30982 1 248 . 1 . 1 34 34 LEU HD11 H 1 0.768 0.002 . 1 . . . . A 34 LEU HD11 . 30982 1 249 . 1 . 1 34 34 LEU HD12 H 1 0.768 0.002 . 1 . . . . A 34 LEU HD12 . 30982 1 250 . 1 . 1 34 34 LEU HD13 H 1 0.768 0.002 . 1 . . . . A 34 LEU HD13 . 30982 1 251 . 1 . 1 34 34 LEU HD21 H 1 0.768 0.002 . 1 . . . . A 34 LEU HD21 . 30982 1 252 . 1 . 1 34 34 LEU HD22 H 1 0.768 0.002 . 1 . . . . A 34 LEU HD22 . 30982 1 253 . 1 . 1 34 34 LEU HD23 H 1 0.768 0.002 . 1 . . . . A 34 LEU HD23 . 30982 1 254 . 1 . 1 35 35 AIB H H 1 8.111 0.001 . 1 . . . . A 35 AIB H . 30982 1 255 . 1 . 1 35 35 AIB HB11 H 1 1.430 0.000 . 2 . . . . A 35 AIB QB1 . 30982 1 256 . 1 . 1 35 35 AIB HB12 H 1 1.430 0.000 . 2 . . . . A 35 AIB QB1 . 30982 1 257 . 1 . 1 35 35 AIB HB13 H 1 1.430 0.000 . 2 . . . . A 35 AIB QB1 . 30982 1 258 . 1 . 1 35 35 AIB HB21 H 1 1.464 0.000 . 2 . . . . A 35 AIB QB2 . 30982 1 259 . 1 . 1 35 35 AIB HB22 H 1 1.464 0.000 . 2 . . . . A 35 AIB QB2 . 30982 1 260 . 1 . 1 35 35 AIB HB23 H 1 1.464 0.000 . 2 . . . . A 35 AIB QB2 . 30982 1 261 . 1 . 1 36 36 ASP H H 1 7.504 0.000 . 1 . . . . A 36 ASP H . 30982 1 262 . 1 . 1 36 36 ASP HA H 1 4.518 0.002 . 1 . . . . A 36 ASP HA . 30982 1 263 . 1 . 1 36 36 ASP HB2 H 1 2.861 0.000 . 2 . . . . A 36 ASP HB2 . 30982 1 264 . 1 . 1 36 36 ASP HB3 H 1 2.813 0.000 . 2 . . . . A 36 ASP HB3 . 30982 1 265 . 1 . 1 37 37 ASP H H 1 7.554 0.000 . 1 . . . . A 37 ASP H . 30982 1 266 . 1 . 1 37 37 ASP HA H 1 4.956 0.003 . 1 . . . . A 37 ASP HA . 30982 1 267 . 1 . 1 37 37 ASP HB2 H 1 2.999 0.003 . 2 . . . . A 37 ASP HB2 . 30982 1 268 . 1 . 1 37 37 ASP HB3 H 1 2.667 0.002 . 2 . . . . A 37 ASP HB3 . 30982 1 269 . 1 . 1 38 38 PRO HA H 1 4.458 0.000 . 1 . . . . A 38 PRO HA . 30982 1 270 . 1 . 1 38 38 PRO HB2 H 1 2.225 0.000 . 2 . . . . A 38 PRO HB2 . 30982 1 271 . 1 . 1 38 38 PRO HB3 H 1 2.058 0.000 . 2 . . . . A 38 PRO HB3 . 30982 1 272 . 1 . 1 38 38 PRO HG2 H 1 2.160 0.002 . 1 . . . . A 38 PRO HG2 . 30982 1 273 . 1 . 1 38 38 PRO HG3 H 1 2.160 0.002 . 1 . . . . A 38 PRO HG3 . 30982 1 274 . 1 . 1 38 38 PRO HD2 H 1 3.918 0.001 . 2 . . . . A 38 PRO HD2 . 30982 1 275 . 1 . 1 38 38 PRO HD3 H 1 3.766 0.001 . 2 . . . . A 38 PRO HD3 . 30982 1 276 . 1 . 1 39 39 SER H H 1 8.237 0.000 . 1 . . . . A 39 SER H . 30982 1 277 . 1 . 1 39 39 SER HA H 1 4.415 0.000 . 1 . . . . A 39 SER HA . 30982 1 278 . 1 . 1 39 39 SER HB2 H 1 4.090 0.001 . 2 . . . . A 39 SER HB2 . 30982 1 279 . 1 . 1 39 39 SER HB3 H 1 4.027 0.000 . 2 . . . . A 39 SER HB3 . 30982 1 280 . 1 . 1 40 40 GLN H H 1 7.913 0.000 . 1 . . . . A 40 GLN H . 30982 1 281 . 1 . 1 40 40 GLN HA H 1 4.669 0.001 . 1 . . . . A 40 GLN HA . 30982 1 282 . 1 . 1 40 40 GLN HB2 H 1 2.671 0.001 . 2 . . . . A 40 GLN HB2 . 30982 1 283 . 1 . 1 40 40 GLN HB3 H 1 2.001 0.000 . 2 . . . . A 40 GLN HB3 . 30982 1 284 . 1 . 1 40 40 GLN HG2 H 1 2.483 0.000 . 2 . . . . A 40 GLN HG2 . 30982 1 285 . 1 . 1 40 40 GLN HG3 H 1 2.344 0.000 . 2 . . . . A 40 GLN HG3 . 30982 1 286 . 1 . 1 40 40 GLN HE21 H 1 6.864 0.000 . 2 . . . . A 40 GLN HE21 . 30982 1 287 . 1 . 1 40 40 GLN HE22 H 1 7.591 0.000 . 2 . . . . A 40 GLN HE22 . 30982 1 288 . 1 . 1 41 41 SER H H 1 7.772 0.001 . 1 . . . . A 41 SER H . 30982 1 289 . 1 . 1 41 41 SER HA H 1 3.781 0.001 . 1 . . . . A 41 SER HA . 30982 1 290 . 1 . 1 41 41 SER HB2 H 1 3.962 0.003 . 2 . . . . A 41 SER HB2 . 30982 1 291 . 1 . 1 41 41 SER HB3 H 1 3.833 0.001 . 2 . . . . A 41 SER HB3 . 30982 1 292 . 1 . 1 42 42 ALA H H 1 8.479 0.000 . 1 . . . . A 42 ALA H . 30982 1 293 . 1 . 1 42 42 ALA HA H 1 4.142 0.000 . 1 . . . . A 42 ALA HA . 30982 1 294 . 1 . 1 42 42 ALA HB1 H 1 1.452 0.000 . 1 . . . . A 42 ALA HB1 . 30982 1 295 . 1 . 1 42 42 ALA HB2 H 1 1.452 0.000 . 1 . . . . A 42 ALA HB2 . 30982 1 296 . 1 . 1 42 42 ALA HB3 H 1 1.452 0.000 . 1 . . . . A 42 ALA HB3 . 30982 1 297 . 1 . 1 43 43 ASN H H 1 7.973 0.000 . 1 . . . . A 43 ASN H . 30982 1 298 . 1 . 1 43 43 ASN HA H 1 4.550 0.002 . 1 . . . . A 43 ASN HA . 30982 1 299 . 1 . 1 43 43 ASN HB2 H 1 2.912 0.001 . 1 . . . . A 43 ASN HB2 . 30982 1 300 . 1 . 1 43 43 ASN HB3 H 1 2.912 0.001 . 1 . . . . A 43 ASN HB3 . 30982 1 301 . 1 . 1 43 43 ASN HD21 H 1 7.002 0.000 . 2 . . . . A 43 ASN HD21 . 30982 1 302 . 1 . 1 43 43 ASN HD22 H 1 7.785 0.000 . 2 . . . . A 43 ASN HD22 . 30982 1 303 . 1 . 1 44 44 LEU H H 1 8.581 0.000 . 1 . . . . A 44 LEU H . 30982 1 304 . 1 . 1 44 44 LEU HA H 1 4.198 0.003 . 1 . . . . A 44 LEU HA . 30982 1 305 . 1 . 1 44 44 LEU HB2 H 1 1.841 0.000 . 2 . . . . A 44 LEU HB2 . 30982 1 306 . 1 . 1 44 44 LEU HB3 H 1 1.330 0.000 . 2 . . . . A 44 LEU HB3 . 30982 1 307 . 1 . 1 44 44 LEU HG H 1 1.879 0.003 . 1 . . . . A 44 LEU HG . 30982 1 308 . 1 . 1 44 44 LEU HD11 H 1 0.841 0.001 . 2 . . . . A 44 LEU HD11 . 30982 1 309 . 1 . 1 44 44 LEU HD12 H 1 0.841 0.001 . 2 . . . . A 44 LEU HD12 . 30982 1 310 . 1 . 1 44 44 LEU HD13 H 1 0.841 0.001 . 2 . . . . A 44 LEU HD13 . 30982 1 311 . 1 . 1 44 44 LEU HD21 H 1 1.098 0.000 . 2 . . . . A 44 LEU HD21 . 30982 1 312 . 1 . 1 44 44 LEU HD22 H 1 1.098 0.000 . 2 . . . . A 44 LEU HD22 . 30982 1 313 . 1 . 1 44 44 LEU HD23 H 1 1.098 0.000 . 2 . . . . A 44 LEU HD23 . 30982 1 314 . 1 . 1 45 45 LEU H H 1 8.483 0.000 . 1 . . . . A 45 LEU H . 30982 1 315 . 1 . 1 45 45 LEU HA H 1 3.833 0.001 . 1 . . . . A 45 LEU HA . 30982 1 316 . 1 . 1 45 45 LEU HB2 H 1 1.864 0.000 . 2 . . . . A 45 LEU HB2 . 30982 1 317 . 1 . 1 45 45 LEU HB3 H 1 1.528 0.000 . 2 . . . . A 45 LEU HB3 . 30982 1 318 . 1 . 1 45 45 LEU HG H 1 1.572 0.003 . 1 . . . . A 45 LEU HG . 30982 1 319 . 1 . 1 45 45 LEU HD11 H 1 0.902 0.000 . 1 . . . . A 45 LEU HD11 . 30982 1 320 . 1 . 1 45 45 LEU HD12 H 1 0.902 0.000 . 1 . . . . A 45 LEU HD12 . 30982 1 321 . 1 . 1 45 45 LEU HD13 H 1 0.902 0.000 . 1 . . . . A 45 LEU HD13 . 30982 1 322 . 1 . 1 45 45 LEU HD21 H 1 0.902 0.000 . 1 . . . . A 45 LEU HD21 . 30982 1 323 . 1 . 1 45 45 LEU HD22 H 1 0.902 0.000 . 1 . . . . A 45 LEU HD22 . 30982 1 324 . 1 . 1 45 45 LEU HD23 H 1 0.902 0.000 . 1 . . . . A 45 LEU HD23 . 30982 1 325 . 1 . 1 46 46 ALA H H 1 7.708 0.000 . 1 . . . . A 46 ALA H . 30982 1 326 . 1 . 1 46 46 ALA HA H 1 4.066 0.001 . 1 . . . . A 46 ALA HA . 30982 1 327 . 1 . 1 46 46 ALA HB1 H 1 1.571 0.000 . 1 . . . . A 46 ALA HB1 . 30982 1 328 . 1 . 1 46 46 ALA HB2 H 1 1.571 0.000 . 1 . . . . A 46 ALA HB2 . 30982 1 329 . 1 . 1 46 46 ALA HB3 H 1 1.571 0.000 . 1 . . . . A 46 ALA HB3 . 30982 1 330 . 1 . 1 47 47 GLU H H 1 8.048 0.000 . 1 . . . . A 47 GLU H . 30982 1 331 . 1 . 1 47 47 GLU HA H 1 4.075 0.001 . 1 . . . . A 47 GLU HA . 30982 1 332 . 1 . 1 47 47 GLU HB2 H 1 2.356 0.000 . 2 . . . . A 47 GLU HB2 . 30982 1 333 . 1 . 1 47 47 GLU HB3 H 1 2.280 0.000 . 2 . . . . A 47 GLU HB3 . 30982 1 334 . 1 . 1 47 47 GLU HG2 H 1 2.602 0.000 . 2 . . . . A 47 GLU HG2 . 30982 1 335 . 1 . 1 47 47 GLU HG3 H 1 2.541 0.000 . 2 . . . . A 47 GLU HG3 . 30982 1 336 . 1 . 1 48 48 ALA H H 1 8.476 0.000 . 1 . . . . A 48 ALA H . 30982 1 337 . 1 . 1 48 48 ALA HA H 1 3.510 0.001 . 1 . . . . A 48 ALA HA . 30982 1 338 . 1 . 1 48 48 ALA HB1 H 1 0.517 0.000 . 1 . . . . A 48 ALA HB1 . 30982 1 339 . 1 . 1 48 48 ALA HB2 H 1 0.517 0.000 . 1 . . . . A 48 ALA HB2 . 30982 1 340 . 1 . 1 48 48 ALA HB3 H 1 0.517 0.000 . 1 . . . . A 48 ALA HB3 . 30982 1 341 . 1 . 1 49 49 LYS H H 1 8.542 0.000 . 1 . . . . A 49 LYS H . 30982 1 342 . 1 . 1 49 49 LYS HA H 1 3.782 0.000 . 1 . . . . A 49 LYS HA . 30982 1 343 . 1 . 1 49 49 LYS HB2 H 1 1.963 0.000 . 2 . . . . A 49 LYS HB2 . 30982 1 344 . 1 . 1 49 49 LYS HB3 H 1 1.810 0.002 . 2 . . . . A 49 LYS HB3 . 30982 1 345 . 1 . 1 49 49 LYS HG2 H 1 1.362 0.002 . 1 . . . . A 49 LYS HG2 . 30982 1 346 . 1 . 1 49 49 LYS HG3 H 1 1.362 0.002 . 1 . . . . A 49 LYS HG3 . 30982 1 347 . 1 . 1 49 49 LYS HD2 H 1 1.626 0.001 . 1 . . . . A 49 LYS HD2 . 30982 1 348 . 1 . 1 49 49 LYS HD3 H 1 1.626 0.001 . 1 . . . . A 49 LYS HD3 . 30982 1 349 . 1 . 1 49 49 LYS HE2 H 1 2.968 0.000 . 2 . . . . A 49 LYS HE2 . 30982 1 350 . 1 . 1 49 49 LYS HE3 H 1 2.879 0.001 . 2 . . . . A 49 LYS HE3 . 30982 1 351 . 1 . 1 50 50 LYS H H 1 7.721 0.000 . 1 . . . . A 50 LYS H . 30982 1 352 . 1 . 1 50 50 LYS HA H 1 4.134 0.000 . 1 . . . . A 50 LYS HA . 30982 1 353 . 1 . 1 50 50 LYS HB2 H 1 1.978 0.002 . 1 . . . . A 50 LYS HB2 . 30982 1 354 . 1 . 1 50 50 LYS HB3 H 1 1.978 0.002 . 1 . . . . A 50 LYS HB3 . 30982 1 355 . 1 . 1 50 50 LYS HG2 H 1 1.453 0.000 . 1 . . . . A 50 LYS HG2 . 30982 1 356 . 1 . 1 50 50 LYS HG3 H 1 1.453 0.000 . 1 . . . . A 50 LYS HG3 . 30982 1 357 . 1 . 1 50 50 LYS HD2 H 1 1.748 0.001 . 1 . . . . A 50 LYS HD2 . 30982 1 358 . 1 . 1 50 50 LYS HD3 H 1 1.748 0.001 . 1 . . . . A 50 LYS HD3 . 30982 1 359 . 1 . 1 50 50 LYS HE2 H 1 2.997 0.000 . 1 . . . . A 50 LYS HE2 . 30982 1 360 . 1 . 1 50 50 LYS HE3 H 1 2.997 0.000 . 1 . . . . A 50 LYS HE3 . 30982 1 361 . 1 . 1 51 51 LEU H H 1 7.941 0.000 . 1 . . . . A 51 LEU H . 30982 1 362 . 1 . 1 51 51 LEU HA H 1 4.166 0.000 . 1 . . . . A 51 LEU HA . 30982 1 363 . 1 . 1 51 51 LEU HB2 H 1 1.723 0.000 . 1 . . . . A 51 LEU HB2 . 30982 1 364 . 1 . 1 51 51 LEU HB3 H 1 1.723 0.000 . 1 . . . . A 51 LEU HB3 . 30982 1 365 . 1 . 1 51 51 LEU HG H 1 1.616 0.001 . 1 . . . . A 51 LEU HG . 30982 1 366 . 1 . 1 51 51 LEU HD11 H 1 1.016 0.000 . 1 . . . . A 51 LEU HD11 . 30982 1 367 . 1 . 1 51 51 LEU HD12 H 1 1.016 0.000 . 1 . . . . A 51 LEU HD12 . 30982 1 368 . 1 . 1 51 51 LEU HD13 H 1 1.016 0.000 . 1 . . . . A 51 LEU HD13 . 30982 1 369 . 1 . 1 51 51 LEU HD21 H 1 1.016 0.000 . 1 . . . . A 51 LEU HD21 . 30982 1 370 . 1 . 1 51 51 LEU HD22 H 1 1.016 0.000 . 1 . . . . A 51 LEU HD22 . 30982 1 371 . 1 . 1 51 51 LEU HD23 H 1 1.016 0.000 . 1 . . . . A 51 LEU HD23 . 30982 1 372 . 1 . 1 52 52 ASN H H 1 8.584 0.000 . 1 . . . . A 52 ASN H . 30982 1 373 . 1 . 1 52 52 ASN HA H 1 3.962 0.001 . 1 . . . . A 52 ASN HA . 30982 1 374 . 1 . 1 52 52 ASN HB2 H 1 3.135 0.000 . 2 . . . . A 52 ASN HB2 . 30982 1 375 . 1 . 1 52 52 ASN HB3 H 1 2.407 0.000 . 2 . . . . A 52 ASN HB3 . 30982 1 376 . 1 . 1 52 52 ASN HD21 H 1 6.872 0.000 . 2 . . . . A 52 ASN HD21 . 30982 1 377 . 1 . 1 52 52 ASN HD22 H 1 7.929 0.000 . 2 . . . . A 52 ASN HD22 . 30982 1 378 . 1 . 1 53 53 ASP H H 1 8.304 0.000 . 1 . . . . A 53 ASP H . 30982 1 379 . 1 . 1 53 53 ASP HA H 1 4.478 0.002 . 1 . . . . A 53 ASP HA . 30982 1 380 . 1 . 1 53 53 ASP HB2 H 1 2.788 0.000 . 2 . . . . A 53 ASP HB2 . 30982 1 381 . 1 . 1 53 53 ASP HB3 H 1 2.744 0.000 . 2 . . . . A 53 ASP HB3 . 30982 1 382 . 1 . 1 54 54 ALA H H 1 8.041 0.000 . 1 . . . . A 54 ALA H . 30982 1 383 . 1 . 1 54 54 ALA HA H 1 4.275 0.001 . 1 . . . . A 54 ALA HA . 30982 1 384 . 1 . 1 54 54 ALA HB1 H 1 1.617 0.000 . 1 . . . . A 54 ALA HB1 . 30982 1 385 . 1 . 1 54 54 ALA HB2 H 1 1.617 0.000 . 1 . . . . A 54 ALA HB2 . 30982 1 386 . 1 . 1 54 54 ALA HB3 H 1 1.617 0.000 . 1 . . . . A 54 ALA HB3 . 30982 1 387 . 1 . 1 55 55 GLN H H 1 7.566 0.001 . 1 . . . . A 55 GLN H . 30982 1 388 . 1 . 1 55 55 GLN HA H 1 4.404 0.001 . 1 . . . . A 55 GLN HA . 30982 1 389 . 1 . 1 55 55 GLN HB2 H 1 2.343 0.000 . 2 . . . . A 55 GLN HB2 . 30982 1 390 . 1 . 1 55 55 GLN HB3 H 1 1.831 0.000 . 2 . . . . A 55 GLN HB3 . 30982 1 391 . 1 . 1 55 55 GLN HG2 H 1 2.655 0.001 . 2 . . . . A 55 GLN HG2 . 30982 1 392 . 1 . 1 55 55 GLN HG3 H 1 2.502 0.000 . 2 . . . . A 55 GLN HG3 . 30982 1 393 . 1 . 1 55 55 GLN HE21 H 1 7.289 0.000 . 2 . . . . A 55 GLN HE21 . 30982 1 394 . 1 . 1 55 55 GLN HE22 H 1 8.710 0.000 . 2 . . . . A 55 GLN HE22 . 30982 1 395 . 1 . 1 56 56 ALA H H 1 7.157 0.000 . 1 . . . . A 56 ALA H . 30982 1 396 . 1 . 1 56 56 ALA HA H 1 4.369 0.000 . 1 . . . . A 56 ALA HA . 30982 1 397 . 1 . 1 56 56 ALA HB1 H 1 1.465 0.000 . 1 . . . . A 56 ALA HB1 . 30982 1 398 . 1 . 1 56 56 ALA HB2 H 1 1.465 0.000 . 1 . . . . A 56 ALA HB2 . 30982 1 399 . 1 . 1 56 56 ALA HB3 H 1 1.465 0.000 . 1 . . . . A 56 ALA HB3 . 30982 1 400 . 1 . 1 57 57 PRO HA H 1 4.458 0.001 . 1 . . . . A 57 PRO HA . 30982 1 401 . 1 . 1 57 57 PRO HB2 H 1 2.349 0.000 . 2 . . . . A 57 PRO HB2 . 30982 1 402 . 1 . 1 57 57 PRO HB3 H 1 1.956 0.003 . 2 . . . . A 57 PRO HB3 . 30982 1 403 . 1 . 1 57 57 PRO HG2 H 1 2.118 0.000 . 1 . . . . A 57 PRO HG2 . 30982 1 404 . 1 . 1 57 57 PRO HG3 H 1 2.118 0.000 . 1 . . . . A 57 PRO HG3 . 30982 1 405 . 1 . 1 57 57 PRO HD2 H 1 3.826 0.000 . 2 . . . . A 57 PRO HD2 . 30982 1 406 . 1 . 1 57 57 PRO HD3 H 1 3.656 0.001 . 2 . . . . A 57 PRO HD3 . 30982 1 407 . 1 . 1 58 58 LYS H H 1 8.489 0.000 . 1 . . . . A 58 LYS H . 30982 1 408 . 1 . 1 58 58 LYS HA H 1 4.335 0.000 . 1 . . . . A 58 LYS HA . 30982 1 409 . 1 . 1 58 58 LYS HB2 H 1 1.903 0.000 . 2 . . . . A 58 LYS HB2 . 30982 1 410 . 1 . 1 58 58 LYS HB3 H 1 1.793 0.000 . 2 . . . . A 58 LYS HB3 . 30982 1 411 . 1 . 1 58 58 LYS HG2 H 1 1.553 0.000 . 2 . . . . A 58 LYS HG2 . 30982 1 412 . 1 . 1 58 58 LYS HG3 H 1 1.496 0.000 . 2 . . . . A 58 LYS HG3 . 30982 1 413 . 1 . 1 58 58 LYS HD2 H 1 1.726 0.000 . 1 . . . . A 58 LYS HD2 . 30982 1 414 . 1 . 1 58 58 LYS HD3 H 1 1.726 0.000 . 1 . . . . A 58 LYS HD3 . 30982 1 415 . 1 . 1 58 58 LYS HE2 H 1 3.072 0.002 . 1 . . . . A 58 LYS HE2 . 30982 1 416 . 1 . 1 58 58 LYS HE3 H 1 3.072 0.002 . 1 . . . . A 58 LYS HE3 . 30982 1 417 . 1 . 1 59 59 NH2 HN1 H 1 7.108 0.000 . 2 . . . . A 59 NH2 HN1 . 30982 1 418 . 1 . 1 59 59 NH2 HN2 H 1 7.589 0.000 . 2 . . . . A 59 NH2 HN2 . 30982 1 stop_ save_