data_30984 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30984 _Entry.Title ; Backbone-modified variant of the B domain of Staphylococcal protein A: Aib residues in helix 3 ; _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. . . 30984 2 J. Leung J. M.G. . . 30984 3 L. Chong L. T. . . 30984 4 W. Horne W. S. . . 30984 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 30984 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30984 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 423 30984 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' 30984 1 . . 2022-12-20 2022-01-14 original author 'original release' 30984 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7TIS 'BMRB Entry Tracking System' 30984 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30984 _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. . . 30984 1 2 J. Leung J. M.G. . . 30984 1 3 L. Chong L. T. . . 30984 1 4 W. Horne W. S. . . 30984 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30984 _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 . . . . . . 30984 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30984 _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 NLNEEQRNAFIQSLKDDPSQ SAXLLAXAKXLNDXQAPKX ; _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 6515.216 _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 . 30984 1 2 . ASP . 30984 1 3 . ASN . 30984 1 4 . LYS . 30984 1 5 . PHE . 30984 1 6 . ASN . 30984 1 7 . LYS . 30984 1 8 . GLU . 30984 1 9 . GLN . 30984 1 10 . GLN . 30984 1 11 . ASN . 30984 1 12 . ALA . 30984 1 13 . PHE . 30984 1 14 . TYR . 30984 1 15 . GLU . 30984 1 16 . ILE . 30984 1 17 . LEU . 30984 1 18 . HIS . 30984 1 19 . LEU . 30984 1 20 . PRO . 30984 1 21 . ASN . 30984 1 22 . LEU . 30984 1 23 . ASN . 30984 1 24 . GLU . 30984 1 25 . GLU . 30984 1 26 . GLN . 30984 1 27 . ARG . 30984 1 28 . ASN . 30984 1 29 . ALA . 30984 1 30 . PHE . 30984 1 31 . ILE . 30984 1 32 . GLN . 30984 1 33 . SER . 30984 1 34 . LEU . 30984 1 35 . LYS . 30984 1 36 . ASP . 30984 1 37 . ASP . 30984 1 38 . PRO . 30984 1 39 . SER . 30984 1 40 . GLN . 30984 1 41 . SER . 30984 1 42 . ALA . 30984 1 43 . AIB . 30984 1 44 . LEU . 30984 1 45 . LEU . 30984 1 46 . ALA . 30984 1 47 . AIB . 30984 1 48 . ALA . 30984 1 49 . LYS . 30984 1 50 . AIB . 30984 1 51 . LEU . 30984 1 52 . ASN . 30984 1 53 . ASP . 30984 1 54 . AIB . 30984 1 55 . GLN . 30984 1 56 . ALA . 30984 1 57 . PRO . 30984 1 58 . LYS . 30984 1 59 . NH2 . 30984 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 30984 1 . ASP 2 2 30984 1 . ASN 3 3 30984 1 . LYS 4 4 30984 1 . PHE 5 5 30984 1 . ASN 6 6 30984 1 . LYS 7 7 30984 1 . GLU 8 8 30984 1 . GLN 9 9 30984 1 . GLN 10 10 30984 1 . ASN 11 11 30984 1 . ALA 12 12 30984 1 . PHE 13 13 30984 1 . TYR 14 14 30984 1 . GLU 15 15 30984 1 . ILE 16 16 30984 1 . LEU 17 17 30984 1 . HIS 18 18 30984 1 . LEU 19 19 30984 1 . PRO 20 20 30984 1 . ASN 21 21 30984 1 . LEU 22 22 30984 1 . ASN 23 23 30984 1 . GLU 24 24 30984 1 . GLU 25 25 30984 1 . GLN 26 26 30984 1 . ARG 27 27 30984 1 . ASN 28 28 30984 1 . ALA 29 29 30984 1 . PHE 30 30 30984 1 . ILE 31 31 30984 1 . GLN 32 32 30984 1 . SER 33 33 30984 1 . LEU 34 34 30984 1 . LYS 35 35 30984 1 . ASP 36 36 30984 1 . ASP 37 37 30984 1 . PRO 38 38 30984 1 . SER 39 39 30984 1 . GLN 40 40 30984 1 . SER 41 41 30984 1 . ALA 42 42 30984 1 . AIB 43 43 30984 1 . LEU 44 44 30984 1 . LEU 45 45 30984 1 . ALA 46 46 30984 1 . AIB 47 47 30984 1 . ALA 48 48 30984 1 . LYS 49 49 30984 1 . AIB 50 50 30984 1 . LEU 51 51 30984 1 . ASN 52 52 30984 1 . ASP 53 53 30984 1 . AIB 54 54 30984 1 . GLN 55 55 30984 1 . ALA 56 56 30984 1 . PRO 57 57 30984 1 . LYS 58 58 30984 1 . NH2 59 59 30984 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 30984 _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 . . . . . . . . . . . . . 30984 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 30984 _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' . . . . . . . . . . . . . . . . 30984 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 30984 _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 30984 AIB CC(C)(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30984 AIB CC(C)(N)C(O)=O SMILES CACTVS 3.341 30984 AIB CC(C)(N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30984 AIB FUOOLUPWFVMBKG-UHFFFAOYSA-N InChIKey InChI 1.03 30984 AIB InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) InChI InChI 1.03 30984 AIB O=C(O)C(N)(C)C SMILES ACDLabs 10.04 30984 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 30984 AIB 2-methyl-L-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 30984 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 . 30984 AIB CA CA CA CA . C . . N 0 . . . 1 N N . . . . 46.920 . 3.266 . -2.573 . -0.053 0.002 0.646 2 . 30984 AIB C C C C . C . . N 0 . . . 1 N N . . . . 45.865 . 2.301 . -3.116 . 0.144 -0.009 -0.847 3 . 30984 AIB O O O O1 . O . . N 0 . . . 1 N N . . . . 44.700 . 2.587 . -2.746 . 1.261 -0.025 -1.308 4 . 30984 AIB OXT OXT OXT O2 . O . . N 0 . . . 1 N Y . . . . 46.136 . 1.294 . -3.808 . -0.919 -0.003 -1.665 5 . 30984 AIB CB1 CB1 CB1 CB1 . C . . N 0 . . . 1 N N . . . . 47.457 . 4.132 . -3.656 . 1.126 0.715 1.311 6 . 30984 AIB CB2 CB2 CB2 CB2 . C . . N 0 . . . 1 N N . . . . 46.329 . 4.215 . -1.516 . -0.136 -1.435 1.161 7 . 30984 AIB H H H 1HN . H . . N 0 . . . 1 N N . . . . 48.768 . 3.105 . -1.601 . -1.199 1.649 0.612 8 . 30984 AIB H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 48.457 . 1.787 . -2.620 . -2.030 0.272 0.430 9 . 30984 AIB HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 N N . . . . 45.480 . 0.694 . -4.145 . -0.792 -0.010 -2.624 10 . 30984 AIB HB11 HB11 HB11 1HB1 . H . . N 0 . . . 0 N N . . . . 46.620 . 4.719 . -4.101 . 0.983 0.723 2.391 11 . 30984 AIB HB12 HB12 HB12 2HB1 . H . . N 0 . . . 0 N N . . . . 48.291 . 4.782 . -3.304 . 2.050 0.189 1.071 12 . 30984 AIB HB13 HB13 HB13 3HB1 . H . . N 0 . . . 0 N N . . . . 48.022 . 3.551 . -4.422 . 1.185 1.739 0.944 13 . 30984 AIB HB21 HB21 HB21 1HB2 . H . . N 0 . . . 0 N N . . . . 45.492 . 4.802 . -1.961 . 0.787 -1.961 0.921 14 . 30984 AIB HB22 HB22 HB22 2HB2 . H . . N 0 . . . 0 N N . . . . 46.015 . 3.672 . -0.593 . -0.279 -1.426 2.242 15 . 30984 AIB HB23 HB23 HB23 3HB2 . H . . N 0 . . . 0 N N . . . . 47.106 . 4.871 . -1.060 . -0.976 -1.943 0.687 16 . 30984 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 . 30984 AIB 2 . SING N H N N 2 . 30984 AIB 3 . SING N H2 N N 3 . 30984 AIB 4 . SING CA C N N 4 . 30984 AIB 5 . SING CA CB1 N N 5 . 30984 AIB 6 . SING CA CB2 N N 6 . 30984 AIB 7 . DOUB C O N N 7 . 30984 AIB 8 . SING C OXT N N 8 . 30984 AIB 9 . SING OXT HO2 N N 9 . 30984 AIB 10 . SING CB1 HB11 N N 10 . 30984 AIB 11 . SING CB1 HB12 N N 11 . 30984 AIB 12 . SING CB1 HB13 N N 12 . 30984 AIB 13 . SING CB2 HB21 N N 13 . 30984 AIB 14 . SING CB2 HB22 N N 14 . 30984 AIB 15 . SING CB2 HB23 N N 15 . 30984 AIB stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 30984 _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 30984 NH2 N SMILES ACDLabs 10.04 30984 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30984 NH2 [NH2] SMILES CACTVS 3.341 30984 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30984 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30984 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30984 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 30984 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 . 30984 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30984 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30984 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 . 30984 NH2 2 . SING N HN2 N N 2 . 30984 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30984 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.32 mM B Domain of Staphylococcal protein A: Aib43, Aib47, Aib50, Aib54, 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: Aib43, Aib47, Aib50, Aib54' 'natural abundance' . . 1 $entity_1 . . 1.32 . . mM . . . . 30984 1 2 DSS 'natural abundance' . . . . . . 0.2 . . mM . . . . 30984 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 30984 _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 30984 1 pH 5 . pH* 30984 1 pressure 1 . atm 30984 1 temperature 303 . K 30984 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30984 _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' . . 30984 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30984 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30984 _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' . . 30984 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30984 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30984 _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" . . 30984 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30984 3 'structure calculation' . 30984 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 30984 _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 30984 _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 . . . 30984 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 30984 _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 . . . . . . . . . . . . . . . . . 30984 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30984 1 3 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30984 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 30984 _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 . . . . . 30984 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 30984 _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' . . . 30984 1 2 '2D 1H-1H NOESY' . . . 30984 1 3 '2D 1H-1H COSY' . . . 30984 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 4.108 0.000 . 1 . . . . A 1 ALA HA . 30984 1 2 . 1 . 1 1 1 ALA HB1 H 1 1.541 0.000 . 1 . . . . A 1 ALA HB1 . 30984 1 3 . 1 . 1 1 1 ALA HB2 H 1 1.541 0.000 . 1 . . . . A 1 ALA HB2 . 30984 1 4 . 1 . 1 1 1 ALA HB3 H 1 1.541 0.000 . 1 . . . . A 1 ALA HB3 . 30984 1 5 . 1 . 1 2 2 ASP H H 1 8.648 0.001 . 1 . . . . A 2 ASP H . 30984 1 6 . 1 . 1 2 2 ASP HA H 1 4.640 0.001 . 1 . . . . A 2 ASP HA . 30984 1 7 . 1 . 1 2 2 ASP HB2 H 1 2.583 0.000 . 2 . . . . A 2 ASP HB2 . 30984 1 8 . 1 . 1 2 2 ASP HB3 H 1 2.697 0.001 . 2 . . . . A 2 ASP HB3 . 30984 1 9 . 1 . 1 3 3 ASN H H 1 8.423 0.001 . 1 . . . . A 3 ASN H . 30984 1 10 . 1 . 1 3 3 ASN HA H 1 4.608 0.001 . 1 . . . . A 3 ASN HA . 30984 1 11 . 1 . 1 3 3 ASN HB2 H 1 2.613 0.000 . 1 . . . . A 3 ASN HB2 . 30984 1 12 . 1 . 1 3 3 ASN HB3 H 1 2.613 0.000 . 1 . . . . A 3 ASN HB3 . 30984 1 13 . 1 . 1 3 3 ASN HD21 H 1 6.868 0.000 . 2 . . . . A 3 ASN HD21 . 30984 1 14 . 1 . 1 3 3 ASN HD22 H 1 7.524 0.000 . 2 . . . . A 3 ASN HD22 . 30984 1 15 . 1 . 1 4 4 LYS H H 1 8.267 0.002 . 1 . . . . A 4 LYS H . 30984 1 16 . 1 . 1 4 4 LYS HA H 1 4.191 0.002 . 1 . . . . A 4 LYS HA . 30984 1 17 . 1 . 1 4 4 LYS HB2 H 1 1.648 0.002 . 2 . . . . A 4 LYS HB2 . 30984 1 18 . 1 . 1 4 4 LYS HB3 H 1 1.697 0.000 . 2 . . . . A 4 LYS HB3 . 30984 1 19 . 1 . 1 4 4 LYS HG2 H 1 1.269 0.000 . 1 . . . . A 4 LYS HG2 . 30984 1 20 . 1 . 1 4 4 LYS HG3 H 1 1.269 0.000 . 1 . . . . A 4 LYS HG3 . 30984 1 21 . 1 . 1 4 4 LYS HD2 H 1 1.614 0.000 . 1 . . . . A 4 LYS HD2 . 30984 1 22 . 1 . 1 4 4 LYS HD3 H 1 1.614 0.000 . 1 . . . . A 4 LYS HD3 . 30984 1 23 . 1 . 1 4 4 LYS HE2 H 1 2.959 0.002 . 1 . . . . A 4 LYS HE2 . 30984 1 24 . 1 . 1 4 4 LYS HE3 H 1 2.959 0.002 . 1 . . . . A 4 LYS HE3 . 30984 1 25 . 1 . 1 5 5 PHE H H 1 8.145 0.000 . 1 . . . . A 5 PHE H . 30984 1 26 . 1 . 1 5 5 PHE HA H 1 5.009 0.001 . 1 . . . . A 5 PHE HA . 30984 1 27 . 1 . 1 5 5 PHE HB2 H 1 3.019 0.003 . 2 . . . . A 5 PHE HB2 . 30984 1 28 . 1 . 1 5 5 PHE HB3 H 1 3.352 0.001 . 2 . . . . A 5 PHE HB3 . 30984 1 29 . 1 . 1 5 5 PHE HD1 H 1 7.149 0.000 . 1 . . . . A 5 PHE HD1 . 30984 1 30 . 1 . 1 5 5 PHE HD2 H 1 7.149 0.000 . 1 . . . . A 5 PHE HD2 . 30984 1 31 . 1 . 1 5 5 PHE HE1 H 1 7.102 0.000 . 1 . . . . A 5 PHE HE1 . 30984 1 32 . 1 . 1 5 5 PHE HE2 H 1 7.102 0.000 . 1 . . . . A 5 PHE HE2 . 30984 1 33 . 1 . 1 6 6 ASN H H 1 8.452 0.003 . 1 . . . . A 6 ASN H . 30984 1 34 . 1 . 1 6 6 ASN HA H 1 4.728 0.002 . 1 . . . . A 6 ASN HA . 30984 1 35 . 1 . 1 6 6 ASN HB2 H 1 2.946 0.001 . 2 . . . . A 6 ASN HB2 . 30984 1 36 . 1 . 1 6 6 ASN HB3 H 1 3.260 0.001 . 2 . . . . A 6 ASN HB3 . 30984 1 37 . 1 . 1 6 6 ASN HD21 H 1 6.931 0.000 . 2 . . . . A 6 ASN HD21 . 30984 1 38 . 1 . 1 6 6 ASN HD22 H 1 7.521 0.000 . 2 . . . . A 6 ASN HD22 . 30984 1 39 . 1 . 1 7 7 LYS H H 1 8.350 0.000 . 1 . . . . A 7 LYS H . 30984 1 40 . 1 . 1 7 7 LYS HA H 1 4.001 0.001 . 1 . . . . A 7 LYS HA . 30984 1 41 . 1 . 1 7 7 LYS HB2 H 1 1.827 0.000 . 2 . . . . A 7 LYS HB2 . 30984 1 42 . 1 . 1 7 7 LYS HB3 H 1 1.885 0.000 . 2 . . . . A 7 LYS HB3 . 30984 1 43 . 1 . 1 7 7 LYS HG2 H 1 1.445 0.001 . 2 . . . . A 7 LYS HG2 . 30984 1 44 . 1 . 1 7 7 LYS HG3 H 1 1.523 0.000 . 2 . . . . A 7 LYS HG3 . 30984 1 45 . 1 . 1 7 7 LYS HD2 H 1 1.723 0.000 . 1 . . . . A 7 LYS HD2 . 30984 1 46 . 1 . 1 7 7 LYS HD3 H 1 1.723 0.000 . 1 . . . . A 7 LYS HD3 . 30984 1 47 . 1 . 1 7 7 LYS HE2 H 1 3.026 0.001 . 1 . . . . A 7 LYS HE2 . 30984 1 48 . 1 . 1 7 7 LYS HE3 H 1 3.026 0.001 . 1 . . . . A 7 LYS HE3 . 30984 1 49 . 1 . 1 8 8 GLU H H 1 8.311 0.000 . 1 . . . . A 8 GLU H . 30984 1 50 . 1 . 1 8 8 GLU HA H 1 4.117 0.001 . 1 . . . . A 8 GLU HA . 30984 1 51 . 1 . 1 8 8 GLU HB2 H 1 2.070 0.000 . 2 . . . . A 8 GLU HB2 . 30984 1 52 . 1 . 1 8 8 GLU HB3 H 1 2.141 0.000 . 2 . . . . A 8 GLU HB3 . 30984 1 53 . 1 . 1 8 8 GLU HG2 H 1 2.357 0.000 . 1 . . . . A 8 GLU HG2 . 30984 1 54 . 1 . 1 8 8 GLU HG3 H 1 2.357 0.000 . 1 . . . . A 8 GLU HG3 . 30984 1 55 . 1 . 1 9 9 GLN H H 1 8.495 0.000 . 1 . . . . A 9 GLN H . 30984 1 56 . 1 . 1 9 9 GLN HA H 1 3.911 0.000 . 1 . . . . A 9 GLN HA . 30984 1 57 . 1 . 1 9 9 GLN HB2 H 1 2.189 0.000 . 1 . . . . A 9 GLN HB2 . 30984 1 58 . 1 . 1 9 9 GLN HB3 H 1 2.189 0.000 . 1 . . . . A 9 GLN HB3 . 30984 1 59 . 1 . 1 9 9 GLN HG2 H 1 2.454 0.000 . 1 . . . . A 9 GLN HG2 . 30984 1 60 . 1 . 1 9 9 GLN HG3 H 1 2.454 0.000 . 1 . . . . A 9 GLN HG3 . 30984 1 61 . 1 . 1 9 9 GLN HE21 H 1 6.999 0.000 . 2 . . . . A 9 GLN HE21 . 30984 1 62 . 1 . 1 9 9 GLN HE22 H 1 7.256 0.000 . 2 . . . . A 9 GLN HE22 . 30984 1 63 . 1 . 1 10 10 GLN H H 1 8.614 0.000 . 1 . . . . A 10 GLN H . 30984 1 64 . 1 . 1 10 10 GLN HA H 1 3.996 0.002 . 1 . . . . A 10 GLN HA . 30984 1 65 . 1 . 1 10 10 GLN HB2 H 1 2.207 0.000 . 1 . . . . A 10 GLN HB2 . 30984 1 66 . 1 . 1 10 10 GLN HB3 H 1 2.207 0.000 . 1 . . . . A 10 GLN HB3 . 30984 1 67 . 1 . 1 10 10 GLN HG2 H 1 2.468 0.000 . 1 . . . . A 10 GLN HG2 . 30984 1 68 . 1 . 1 10 10 GLN HG3 H 1 2.468 0.000 . 1 . . . . A 10 GLN HG3 . 30984 1 69 . 1 . 1 10 10 GLN HE21 H 1 6.831 0.000 . 2 . . . . A 10 GLN HE21 . 30984 1 70 . 1 . 1 10 10 GLN HE22 H 1 7.232 0.000 . 2 . . . . A 10 GLN HE22 . 30984 1 71 . 1 . 1 11 11 ASN H H 1 8.292 0.000 . 1 . . . . A 11 ASN H . 30984 1 72 . 1 . 1 11 11 ASN HA H 1 4.620 0.002 . 1 . . . . A 11 ASN HA . 30984 1 73 . 1 . 1 11 11 ASN HB2 H 1 2.917 0.000 . 1 . . . . A 11 ASN HB2 . 30984 1 74 . 1 . 1 11 11 ASN HB3 H 1 2.917 0.000 . 1 . . . . A 11 ASN HB3 . 30984 1 75 . 1 . 1 11 11 ASN HD21 H 1 7.001 0.000 . 2 . . . . A 11 ASN HD21 . 30984 1 76 . 1 . 1 11 11 ASN HD22 H 1 7.741 0.000 . 2 . . . . A 11 ASN HD22 . 30984 1 77 . 1 . 1 12 12 ALA H H 1 7.959 0.000 . 1 . . . . A 12 ALA H . 30984 1 78 . 1 . 1 12 12 ALA HA H 1 4.097 0.000 . 1 . . . . A 12 ALA HA . 30984 1 79 . 1 . 1 12 12 ALA HB1 H 1 1.465 0.000 . 1 . . . . A 12 ALA HB1 . 30984 1 80 . 1 . 1 12 12 ALA HB2 H 1 1.465 0.000 . 1 . . . . A 12 ALA HB2 . 30984 1 81 . 1 . 1 12 12 ALA HB3 H 1 1.465 0.000 . 1 . . . . A 12 ALA HB3 . 30984 1 82 . 1 . 1 13 13 PHE H H 1 8.175 0.000 . 1 . . . . A 13 PHE H . 30984 1 83 . 1 . 1 13 13 PHE HA H 1 3.881 0.001 . 1 . . . . A 13 PHE HA . 30984 1 84 . 1 . 1 13 13 PHE HB2 H 1 3.002 0.000 . 2 . . . . A 13 PHE HB2 . 30984 1 85 . 1 . 1 13 13 PHE HB3 H 1 3.306 0.000 . 2 . . . . A 13 PHE HB3 . 30984 1 86 . 1 . 1 13 13 PHE HD1 H 1 7.059 0.000 . 1 . . . . A 13 PHE HD1 . 30984 1 87 . 1 . 1 13 13 PHE HD2 H 1 7.059 0.000 . 1 . . . . A 13 PHE HD2 . 30984 1 88 . 1 . 1 13 13 PHE HE1 H 1 7.285 0.000 . 1 . . . . A 13 PHE HE1 . 30984 1 89 . 1 . 1 13 13 PHE HE2 H 1 7.285 0.000 . 1 . . . . A 13 PHE HE2 . 30984 1 90 . 1 . 1 14 14 TYR H H 1 8.149 0.000 . 1 . . . . A 14 TYR H . 30984 1 91 . 1 . 1 14 14 TYR HA H 1 3.957 0.003 . 1 . . . . A 14 TYR HA . 30984 1 92 . 1 . 1 14 14 TYR HB2 H 1 3.222 0.000 . 1 . . . . A 14 TYR HB2 . 30984 1 93 . 1 . 1 14 14 TYR HB3 H 1 3.222 0.000 . 1 . . . . A 14 TYR HB3 . 30984 1 94 . 1 . 1 14 14 TYR HD1 H 1 7.141 0.000 . 1 . . . . A 14 TYR HD1 . 30984 1 95 . 1 . 1 14 14 TYR HD2 H 1 7.141 0.000 . 1 . . . . A 14 TYR HD2 . 30984 1 96 . 1 . 1 14 14 TYR HE1 H 1 6.718 0.000 . 1 . . . . A 14 TYR HE1 . 30984 1 97 . 1 . 1 14 14 TYR HE2 H 1 6.718 0.000 . 1 . . . . A 14 TYR HE2 . 30984 1 98 . 1 . 1 15 15 GLU H H 1 8.603 0.000 . 1 . . . . A 15 GLU H . 30984 1 99 . 1 . 1 15 15 GLU HA H 1 4.015 0.000 . 1 . . . . A 15 GLU HA . 30984 1 100 . 1 . 1 15 15 GLU HB2 H 1 2.013 0.000 . 2 . . . . A 15 GLU HB2 . 30984 1 101 . 1 . 1 15 15 GLU HB3 H 1 2.182 0.000 . 2 . . . . A 15 GLU HB3 . 30984 1 102 . 1 . 1 15 15 GLU HG2 H 1 2.284 0.000 . 2 . . . . A 15 GLU HG2 . 30984 1 103 . 1 . 1 15 15 GLU HG3 H 1 2.493 0.000 . 2 . . . . A 15 GLU HG3 . 30984 1 104 . 1 . 1 16 16 ILE H H 1 8.435 0.000 . 1 . . . . A 16 ILE H . 30984 1 105 . 1 . 1 16 16 ILE HA H 1 3.436 0.002 . 1 . . . . A 16 ILE HA . 30984 1 106 . 1 . 1 16 16 ILE HB H 1 1.806 0.002 . 1 . . . . A 16 ILE HB . 30984 1 107 . 1 . 1 16 16 ILE HG12 H 1 1.857 0.000 . 1 . . . . A 16 ILE HG12 . 30984 1 108 . 1 . 1 16 16 ILE HG13 H 1 1.857 0.000 . 1 . . . . A 16 ILE HG13 . 30984 1 109 . 1 . 1 16 16 ILE HG21 H 1 0.792 0.000 . 1 . . . . A 16 ILE HG21 . 30984 1 110 . 1 . 1 16 16 ILE HG22 H 1 0.792 0.000 . 1 . . . . A 16 ILE HG22 . 30984 1 111 . 1 . 1 16 16 ILE HG23 H 1 0.792 0.000 . 1 . . . . A 16 ILE HG23 . 30984 1 112 . 1 . 1 16 16 ILE HD11 H 1 0.554 0.000 . 1 . . . . A 16 ILE HD11 . 30984 1 113 . 1 . 1 16 16 ILE HD12 H 1 0.554 0.000 . 1 . . . . A 16 ILE HD12 . 30984 1 114 . 1 . 1 16 16 ILE HD13 H 1 0.554 0.000 . 1 . . . . A 16 ILE HD13 . 30984 1 115 . 1 . 1 17 17 LEU H H 1 7.888 0.000 . 1 . . . . A 17 LEU H . 30984 1 116 . 1 . 1 17 17 LEU HA H 1 3.712 0.001 . 1 . . . . A 17 LEU HA . 30984 1 117 . 1 . 1 17 17 LEU HB2 H 1 1.150 0.002 . 2 . . . . A 17 LEU HB2 . 30984 1 118 . 1 . 1 17 17 LEU HB3 H 1 1.506 0.002 . 2 . . . . A 17 LEU HB3 . 30984 1 119 . 1 . 1 17 17 LEU HG H 1 1.395 0.003 . 1 . . . . A 17 LEU HG . 30984 1 120 . 1 . 1 17 17 LEU HD11 H 1 0.590 0.002 . 2 . . . . A 17 LEU HD11 . 30984 1 121 . 1 . 1 17 17 LEU HD12 H 1 0.590 0.002 . 2 . . . . A 17 LEU HD12 . 30984 1 122 . 1 . 1 17 17 LEU HD13 H 1 0.590 0.002 . 2 . . . . A 17 LEU HD13 . 30984 1 123 . 1 . 1 17 17 LEU HD21 H 1 0.679 0.001 . 2 . . . . A 17 LEU HD21 . 30984 1 124 . 1 . 1 17 17 LEU HD22 H 1 0.679 0.001 . 2 . . . . A 17 LEU HD22 . 30984 1 125 . 1 . 1 17 17 LEU HD23 H 1 0.679 0.001 . 2 . . . . A 17 LEU HD23 . 30984 1 126 . 1 . 1 18 18 HIS H H 1 7.271 0.001 . 1 . . . . A 18 HIS H . 30984 1 127 . 1 . 1 18 18 HIS HA H 1 4.476 0.000 . 1 . . . . A 18 HIS HA . 30984 1 128 . 1 . 1 18 18 HIS HB2 H 1 2.772 0.001 . 2 . . . . A 18 HIS HB2 . 30984 1 129 . 1 . 1 18 18 HIS HB3 H 1 3.481 0.000 . 2 . . . . A 18 HIS HB3 . 30984 1 130 . 1 . 1 18 18 HIS HD2 H 1 7.101 0.000 . 1 . . . . A 18 HIS HD2 . 30984 1 131 . 1 . 1 18 18 HIS HE1 H 1 8.263 0.000 . 1 . . . . A 18 HIS HE1 . 30984 1 132 . 1 . 1 19 19 LEU H H 1 7.239 0.000 . 1 . . . . A 19 LEU H . 30984 1 133 . 1 . 1 19 19 LEU HA H 1 4.513 0.001 . 1 . . . . A 19 LEU HA . 30984 1 134 . 1 . 1 19 19 LEU HB2 H 1 1.364 0.001 . 2 . . . . A 19 LEU HB2 . 30984 1 135 . 1 . 1 19 19 LEU HB3 H 1 1.749 0.000 . 2 . . . . A 19 LEU HB3 . 30984 1 136 . 1 . 1 19 19 LEU HG H 1 2.218 0.003 . 1 . . . . A 19 LEU HG . 30984 1 137 . 1 . 1 19 19 LEU HD11 H 1 0.692 0.000 . 2 . . . . A 19 LEU HD11 . 30984 1 138 . 1 . 1 19 19 LEU HD12 H 1 0.692 0.000 . 2 . . . . A 19 LEU HD12 . 30984 1 139 . 1 . 1 19 19 LEU HD13 H 1 0.692 0.000 . 2 . . . . A 19 LEU HD13 . 30984 1 140 . 1 . 1 19 19 LEU HD21 H 1 0.847 0.003 . 2 . . . . A 19 LEU HD21 . 30984 1 141 . 1 . 1 19 19 LEU HD22 H 1 0.847 0.003 . 2 . . . . A 19 LEU HD22 . 30984 1 142 . 1 . 1 19 19 LEU HD23 H 1 0.847 0.003 . 2 . . . . A 19 LEU HD23 . 30984 1 143 . 1 . 1 20 20 PRO HA H 1 4.389 0.001 . 1 . . . . A 20 PRO HA . 30984 1 144 . 1 . 1 20 20 PRO HB2 H 1 1.981 0.000 . 2 . . . . A 20 PRO HB2 . 30984 1 145 . 1 . 1 20 20 PRO HB3 H 1 2.316 0.000 . 2 . . . . A 20 PRO HB3 . 30984 1 146 . 1 . 1 20 20 PRO HG2 H 1 2.041 0.000 . 2 . . . . A 20 PRO HG2 . 30984 1 147 . 1 . 1 20 20 PRO HG3 H 1 2.177 0.000 . 2 . . . . A 20 PRO HG3 . 30984 1 148 . 1 . 1 20 20 PRO HD2 H 1 3.816 0.000 . 2 . . . . A 20 PRO HD2 . 30984 1 149 . 1 . 1 20 20 PRO HD3 H 1 4.067 0.000 . 2 . . . . A 20 PRO HD3 . 30984 1 150 . 1 . 1 21 21 ASN H H 1 8.918 0.000 . 1 . . . . A 21 ASN H . 30984 1 151 . 1 . 1 21 21 ASN HA H 1 5.002 0.000 . 1 . . . . A 21 ASN HA . 30984 1 152 . 1 . 1 21 21 ASN HB2 H 1 2.869 0.001 . 2 . . . . A 21 ASN HB2 . 30984 1 153 . 1 . 1 21 21 ASN HB3 H 1 2.960 0.000 . 2 . . . . A 21 ASN HB3 . 30984 1 154 . 1 . 1 21 21 ASN HD21 H 1 7.088 0.000 . 2 . . . . A 21 ASN HD21 . 30984 1 155 . 1 . 1 21 21 ASN HD22 H 1 7.419 0.000 . 2 . . . . A 21 ASN HD22 . 30984 1 156 . 1 . 1 22 22 LEU H H 1 6.602 0.000 . 1 . . . . A 22 LEU H . 30984 1 157 . 1 . 1 22 22 LEU HA H 1 4.537 0.001 . 1 . . . . A 22 LEU HA . 30984 1 158 . 1 . 1 22 22 LEU HB2 H 1 1.616 0.000 . 2 . . . . A 22 LEU HB2 . 30984 1 159 . 1 . 1 22 22 LEU HB3 H 1 1.699 0.000 . 2 . . . . A 22 LEU HB3 . 30984 1 160 . 1 . 1 22 22 LEU HG H 1 1.704 0.000 . 1 . . . . A 22 LEU HG . 30984 1 161 . 1 . 1 22 22 LEU HD11 H 1 0.839 0.000 . 2 . . . . A 22 LEU HD11 . 30984 1 162 . 1 . 1 22 22 LEU HD12 H 1 0.839 0.000 . 2 . . . . A 22 LEU HD12 . 30984 1 163 . 1 . 1 22 22 LEU HD13 H 1 0.839 0.000 . 2 . . . . A 22 LEU HD13 . 30984 1 164 . 1 . 1 22 22 LEU HD21 H 1 0.943 0.000 . 2 . . . . A 22 LEU HD21 . 30984 1 165 . 1 . 1 22 22 LEU HD22 H 1 0.943 0.000 . 2 . . . . A 22 LEU HD22 . 30984 1 166 . 1 . 1 22 22 LEU HD23 H 1 0.943 0.000 . 2 . . . . A 22 LEU HD23 . 30984 1 167 . 1 . 1 23 23 ASN H H 1 8.291 0.000 . 1 . . . . A 23 ASN H . 30984 1 168 . 1 . 1 23 23 ASN HA H 1 4.895 0.002 . 1 . . . . A 23 ASN HA . 30984 1 169 . 1 . 1 23 23 ASN HB2 H 1 2.857 0.000 . 2 . . . . A 23 ASN HB2 . 30984 1 170 . 1 . 1 23 23 ASN HB3 H 1 3.294 0.000 . 2 . . . . A 23 ASN HB3 . 30984 1 171 . 1 . 1 23 23 ASN HD21 H 1 7.044 0.000 . 2 . . . . A 23 ASN HD21 . 30984 1 172 . 1 . 1 23 23 ASN HD22 H 1 7.508 0.000 . 2 . . . . A 23 ASN HD22 . 30984 1 173 . 1 . 1 24 24 GLU H H 1 8.658 0.000 . 1 . . . . A 24 GLU H . 30984 1 174 . 1 . 1 24 24 GLU HA H 1 3.933 0.000 . 1 . . . . A 24 GLU HA . 30984 1 175 . 1 . 1 24 24 GLU HB2 H 1 2.037 0.000 . 2 . . . . A 24 GLU HB2 . 30984 1 176 . 1 . 1 24 24 GLU HB3 H 1 2.061 0.000 . 2 . . . . A 24 GLU HB3 . 30984 1 177 . 1 . 1 24 24 GLU HG2 H 1 2.370 0.000 . 1 . . . . A 24 GLU HG2 . 30984 1 178 . 1 . 1 24 24 GLU HG3 H 1 2.370 0.000 . 1 . . . . A 24 GLU HG3 . 30984 1 179 . 1 . 1 25 25 GLU H H 1 8.430 0.000 . 1 . . . . A 25 GLU H . 30984 1 180 . 1 . 1 25 25 GLU HA H 1 4.102 0.002 . 1 . . . . A 25 GLU HA . 30984 1 181 . 1 . 1 25 25 GLU HB2 H 1 2.029 0.000 . 2 . . . . A 25 GLU HB2 . 30984 1 182 . 1 . 1 25 25 GLU HB3 H 1 2.129 0.000 . 2 . . . . A 25 GLU HB3 . 30984 1 183 . 1 . 1 25 25 GLU HG2 H 1 2.347 0.000 . 1 . . . . A 25 GLU HG2 . 30984 1 184 . 1 . 1 25 25 GLU HG3 H 1 2.347 0.000 . 1 . . . . A 25 GLU HG3 . 30984 1 185 . 1 . 1 26 26 GLN H H 1 8.391 0.000 . 1 . . . . A 26 GLN H . 30984 1 186 . 1 . 1 26 26 GLN HA H 1 3.838 0.001 . 1 . . . . A 26 GLN HA . 30984 1 187 . 1 . 1 26 26 GLN HB2 H 1 2.032 0.000 . 2 . . . . A 26 GLN HB2 . 30984 1 188 . 1 . 1 26 26 GLN HB3 H 1 2.483 0.000 . 2 . . . . A 26 GLN HB3 . 30984 1 189 . 1 . 1 26 26 GLN HG2 H 1 2.299 0.000 . 2 . . . . A 26 GLN HG2 . 30984 1 190 . 1 . 1 26 26 GLN HG3 H 1 2.833 0.000 . 2 . . . . A 26 GLN HG3 . 30984 1 191 . 1 . 1 26 26 GLN HE21 H 1 7.497 0.000 . 2 . . . . A 26 GLN HE21 . 30984 1 192 . 1 . 1 26 26 GLN HE22 H 1 8.019 0.000 . 2 . . . . A 26 GLN HE22 . 30984 1 193 . 1 . 1 27 27 ARG H H 1 8.636 0.000 . 1 . . . . A 27 ARG H . 30984 1 194 . 1 . 1 27 27 ARG HA H 1 3.789 0.001 . 1 . . . . A 27 ARG HA . 30984 1 195 . 1 . 1 27 27 ARG HB2 H 1 1.732 0.000 . 2 . . . . A 27 ARG HB2 . 30984 1 196 . 1 . 1 27 27 ARG HB3 H 1 1.897 0.000 . 2 . . . . A 27 ARG HB3 . 30984 1 197 . 1 . 1 27 27 ARG HG2 H 1 1.527 0.000 . 2 . . . . A 27 ARG HG2 . 30984 1 198 . 1 . 1 27 27 ARG HG3 H 1 1.732 0.001 . 2 . . . . A 27 ARG HG3 . 30984 1 199 . 1 . 1 27 27 ARG HD2 H 1 3.204 0.000 . 2 . . . . A 27 ARG HD2 . 30984 1 200 . 1 . 1 27 27 ARG HD3 H 1 3.380 0.000 . 2 . . . . A 27 ARG HD3 . 30984 1 201 . 1 . 1 28 28 ASN H H 1 8.472 0.000 . 1 . . . . A 28 ASN H . 30984 1 202 . 1 . 1 28 28 ASN HA H 1 4.418 0.002 . 1 . . . . A 28 ASN HA . 30984 1 203 . 1 . 1 28 28 ASN HB2 H 1 2.802 0.000 . 2 . . . . A 28 ASN HB2 . 30984 1 204 . 1 . 1 28 28 ASN HB3 H 1 2.909 0.000 . 2 . . . . A 28 ASN HB3 . 30984 1 205 . 1 . 1 28 28 ASN HD21 H 1 6.997 0.000 . 2 . . . . A 28 ASN HD21 . 30984 1 206 . 1 . 1 28 28 ASN HD22 H 1 7.648 0.000 . 2 . . . . A 28 ASN HD22 . 30984 1 207 . 1 . 1 29 29 ALA H H 1 7.737 0.000 . 1 . . . . A 29 ALA H . 30984 1 208 . 1 . 1 29 29 ALA HA H 1 4.171 0.000 . 1 . . . . A 29 ALA HA . 30984 1 209 . 1 . 1 29 29 ALA HB1 H 1 1.286 0.000 . 1 . . . . A 29 ALA HB1 . 30984 1 210 . 1 . 1 29 29 ALA HB2 H 1 1.286 0.000 . 1 . . . . A 29 ALA HB2 . 30984 1 211 . 1 . 1 29 29 ALA HB3 H 1 1.286 0.000 . 1 . . . . A 29 ALA HB3 . 30984 1 212 . 1 . 1 30 30 PHE H H 1 7.806 0.002 . 1 . . . . A 30 PHE H . 30984 1 213 . 1 . 1 30 30 PHE HA H 1 4.295 0.001 . 1 . . . . A 30 PHE HA . 30984 1 214 . 1 . 1 30 30 PHE HB2 H 1 3.006 0.000 . 2 . . . . A 30 PHE HB2 . 30984 1 215 . 1 . 1 30 30 PHE HB3 H 1 3.130 0.001 . 2 . . . . A 30 PHE HB3 . 30984 1 216 . 1 . 1 30 30 PHE HD1 H 1 7.295 0.000 . 1 . . . . A 30 PHE HD1 . 30984 1 217 . 1 . 1 30 30 PHE HD2 H 1 7.295 0.000 . 1 . . . . A 30 PHE HD2 . 30984 1 218 . 1 . 1 30 30 PHE HE1 H 1 7.242 0.001 . 1 . . . . A 30 PHE HE1 . 30984 1 219 . 1 . 1 30 30 PHE HE2 H 1 7.242 0.001 . 1 . . . . A 30 PHE HE2 . 30984 1 220 . 1 . 1 30 30 PHE HZ H 1 7.074 0.000 . 1 . . . . A 30 PHE HZ . 30984 1 221 . 1 . 1 31 31 ILE H H 1 8.488 0.000 . 1 . . . . A 31 ILE H . 30984 1 222 . 1 . 1 31 31 ILE HA H 1 3.757 0.001 . 1 . . . . A 31 ILE HA . 30984 1 223 . 1 . 1 31 31 ILE HB H 1 2.115 0.002 . 1 . . . . A 31 ILE HB . 30984 1 224 . 1 . 1 31 31 ILE HG12 H 1 1.383 0.000 . 1 . . . . A 31 ILE HG12 . 30984 1 225 . 1 . 1 31 31 ILE HG13 H 1 1.622 0.000 . 1 . . . . A 31 ILE HG13 . 30984 1 226 . 1 . 1 31 31 ILE HG21 H 1 0.958 0.000 . 1 . . . . A 31 ILE HG21 . 30984 1 227 . 1 . 1 31 31 ILE HG22 H 1 0.958 0.000 . 1 . . . . A 31 ILE HG22 . 30984 1 228 . 1 . 1 31 31 ILE HG23 H 1 0.958 0.000 . 1 . . . . A 31 ILE HG23 . 30984 1 229 . 1 . 1 31 31 ILE HD11 H 1 0.677 0.001 . 1 . . . . A 31 ILE HD11 . 30984 1 230 . 1 . 1 31 31 ILE HD12 H 1 0.677 0.001 . 1 . . . . A 31 ILE HD12 . 30984 1 231 . 1 . 1 31 31 ILE HD13 H 1 0.677 0.001 . 1 . . . . A 31 ILE HD13 . 30984 1 232 . 1 . 1 32 32 GLN H H 1 8.520 0.000 . 1 . . . . A 32 GLN H . 30984 1 233 . 1 . 1 32 32 GLN HA H 1 3.942 0.001 . 1 . . . . A 32 GLN HA . 30984 1 234 . 1 . 1 32 32 GLN HB2 H 1 2.173 0.000 . 2 . . . . A 32 GLN HB2 . 30984 1 235 . 1 . 1 32 32 GLN HB3 H 1 2.219 0.000 . 2 . . . . A 32 GLN HB3 . 30984 1 236 . 1 . 1 32 32 GLN HG2 H 1 2.429 0.000 . 1 . . . . A 32 GLN HG2 . 30984 1 237 . 1 . 1 32 32 GLN HG3 H 1 2.429 0.000 . 1 . . . . A 32 GLN HG3 . 30984 1 238 . 1 . 1 32 32 GLN HE21 H 1 6.902 0.000 . 2 . . . . A 32 GLN HE21 . 30984 1 239 . 1 . 1 32 32 GLN HE22 H 1 7.752 0.000 . 2 . . . . A 32 GLN HE22 . 30984 1 240 . 1 . 1 33 33 SER H H 1 7.679 0.000 . 1 . . . . A 33 SER H . 30984 1 241 . 1 . 1 33 33 SER HA H 1 4.268 0.003 . 1 . . . . A 33 SER HA . 30984 1 242 . 1 . 1 33 33 SER HB2 H 1 3.932 0.000 . 2 . . . . A 33 SER HB2 . 30984 1 243 . 1 . 1 33 33 SER HB3 H 1 4.051 0.000 . 2 . . . . A 33 SER HB3 . 30984 1 244 . 1 . 1 34 34 LEU H H 1 8.083 0.000 . 1 . . . . A 34 LEU H . 30984 1 245 . 1 . 1 34 34 LEU HA H 1 3.835 0.001 . 1 . . . . A 34 LEU HA . 30984 1 246 . 1 . 1 34 34 LEU HB2 H 1 1.691 0.000 . 2 . . . . A 34 LEU HB2 . 30984 1 247 . 1 . 1 34 34 LEU HB3 H 1 1.844 0.004 . 2 . . . . A 34 LEU HB3 . 30984 1 248 . 1 . 1 34 34 LEU HG H 1 1.655 0.005 . 1 . . . . A 34 LEU HG . 30984 1 249 . 1 . 1 34 34 LEU HD11 H 1 0.740 0.000 . 2 . . . . A 34 LEU HD11 . 30984 1 250 . 1 . 1 34 34 LEU HD12 H 1 0.740 0.000 . 2 . . . . A 34 LEU HD12 . 30984 1 251 . 1 . 1 34 34 LEU HD13 H 1 0.740 0.000 . 2 . . . . A 34 LEU HD13 . 30984 1 252 . 1 . 1 34 34 LEU HD21 H 1 0.792 0.000 . 2 . . . . A 34 LEU HD21 . 30984 1 253 . 1 . 1 34 34 LEU HD22 H 1 0.792 0.000 . 2 . . . . A 34 LEU HD22 . 30984 1 254 . 1 . 1 34 34 LEU HD23 H 1 0.792 0.000 . 2 . . . . A 34 LEU HD23 . 30984 1 255 . 1 . 1 35 35 LYS H H 1 8.115 0.000 . 1 . . . . A 35 LYS H . 30984 1 256 . 1 . 1 35 35 LYS HA H 1 4.008 0.000 . 1 . . . . A 35 LYS HA . 30984 1 257 . 1 . 1 35 35 LYS HB2 H 1 1.933 0.000 . 2 . . . . A 35 LYS HB2 . 30984 1 258 . 1 . 1 35 35 LYS HB3 H 1 1.989 0.000 . 2 . . . . A 35 LYS HB3 . 30984 1 259 . 1 . 1 35 35 LYS HG2 H 1 1.445 0.000 . 1 . . . . A 35 LYS HG2 . 30984 1 260 . 1 . 1 35 35 LYS HG3 H 1 1.445 0.000 . 1 . . . . A 35 LYS HG3 . 30984 1 261 . 1 . 1 35 35 LYS HD2 H 1 1.684 0.000 . 1 . . . . A 35 LYS HD2 . 30984 1 262 . 1 . 1 35 35 LYS HD3 H 1 1.684 0.000 . 1 . . . . A 35 LYS HD3 . 30984 1 263 . 1 . 1 35 35 LYS HE2 H 1 2.849 0.001 . 2 . . . . A 35 LYS HE2 . 30984 1 264 . 1 . 1 35 35 LYS HE3 H 1 2.896 0.000 . 2 . . . . A 35 LYS HE3 . 30984 1 265 . 1 . 1 36 36 ASP H H 1 8.000 0.000 . 1 . . . . A 36 ASP H . 30984 1 266 . 1 . 1 36 36 ASP HA H 1 4.474 0.000 . 1 . . . . A 36 ASP HA . 30984 1 267 . 1 . 1 36 36 ASP HB2 H 1 2.749 0.000 . 2 . . . . A 36 ASP HB2 . 30984 1 268 . 1 . 1 36 36 ASP HB3 H 1 2.822 0.000 . 2 . . . . A 36 ASP HB3 . 30984 1 269 . 1 . 1 37 37 ASP H H 1 7.562 0.001 . 1 . . . . A 37 ASP H . 30984 1 270 . 1 . 1 37 37 ASP HA H 1 4.954 0.001 . 1 . . . . A 37 ASP HA . 30984 1 271 . 1 . 1 37 37 ASP HB2 H 1 2.608 0.002 . 2 . . . . A 37 ASP HB2 . 30984 1 272 . 1 . 1 37 37 ASP HB3 H 1 2.977 0.002 . 2 . . . . A 37 ASP HB3 . 30984 1 273 . 1 . 1 38 38 PRO HA H 1 4.511 0.002 . 1 . . . . A 38 PRO HA . 30984 1 274 . 1 . 1 38 38 PRO HB2 H 1 1.987 0.000 . 2 . . . . A 38 PRO HB2 . 30984 1 275 . 1 . 1 38 38 PRO HB3 H 1 2.268 0.002 . 2 . . . . A 38 PRO HB3 . 30984 1 276 . 1 . 1 38 38 PRO HG2 H 1 2.123 0.001 . 2 . . . . A 38 PRO HG2 . 30984 1 277 . 1 . 1 38 38 PRO HG3 H 1 2.217 0.000 . 2 . . . . A 38 PRO HG3 . 30984 1 278 . 1 . 1 38 38 PRO HD2 H 1 3.691 0.001 . 2 . . . . A 38 PRO HD2 . 30984 1 279 . 1 . 1 38 38 PRO HD3 H 1 3.875 0.000 . 2 . . . . A 38 PRO HD3 . 30984 1 280 . 1 . 1 39 39 SER H H 1 8.122 0.000 . 1 . . . . A 39 SER H . 30984 1 281 . 1 . 1 39 39 SER HA H 1 4.311 0.002 . 1 . . . . A 39 SER HA . 30984 1 282 . 1 . 1 39 39 SER HB2 H 1 3.981 0.000 . 2 . . . . A 39 SER HB2 . 30984 1 283 . 1 . 1 39 39 SER HB3 H 1 4.047 0.000 . 2 . . . . A 39 SER HB3 . 30984 1 284 . 1 . 1 40 40 GLN H H 1 7.842 0.001 . 1 . . . . A 40 GLN H . 30984 1 285 . 1 . 1 40 40 GLN HA H 1 4.725 0.001 . 1 . . . . A 40 GLN HA . 30984 1 286 . 1 . 1 40 40 GLN HB2 H 1 1.944 0.002 . 2 . . . . A 40 GLN HB2 . 30984 1 287 . 1 . 1 40 40 GLN HB3 H 1 2.550 0.000 . 2 . . . . A 40 GLN HB3 . 30984 1 288 . 1 . 1 40 40 GLN HG2 H 1 2.307 0.000 . 2 . . . . A 40 GLN HG2 . 30984 1 289 . 1 . 1 40 40 GLN HG3 H 1 2.423 0.000 . 2 . . . . A 40 GLN HG3 . 30984 1 290 . 1 . 1 40 40 GLN HE21 H 1 6.662 0.000 . 2 . . . . A 40 GLN HE21 . 30984 1 291 . 1 . 1 40 40 GLN HE22 H 1 7.432 0.000 . 2 . . . . A 40 GLN HE22 . 30984 1 292 . 1 . 1 41 41 SER H H 1 7.597 0.000 . 1 . . . . A 41 SER H . 30984 1 293 . 1 . 1 41 41 SER HA H 1 3.763 0.000 . 1 . . . . A 41 SER HA . 30984 1 294 . 1 . 1 41 41 SER HB2 H 1 3.913 0.000 . 1 . . . . A 41 SER HB2 . 30984 1 295 . 1 . 1 41 41 SER HB3 H 1 3.913 0.000 . 1 . . . . A 41 SER HB3 . 30984 1 296 . 1 . 1 42 42 ALA H H 1 8.292 0.000 . 1 . . . . A 42 ALA H . 30984 1 297 . 1 . 1 42 42 ALA HA H 1 4.045 0.000 . 1 . . . . A 42 ALA HA . 30984 1 298 . 1 . 1 42 42 ALA HB1 H 1 1.419 0.000 . 1 . . . . A 42 ALA HB1 . 30984 1 299 . 1 . 1 42 42 ALA HB2 H 1 1.419 0.000 . 1 . . . . A 42 ALA HB2 . 30984 1 300 . 1 . 1 42 42 ALA HB3 H 1 1.419 0.000 . 1 . . . . A 42 ALA HB3 . 30984 1 301 . 1 . 1 43 43 AIB H H 1 7.970 0.000 . 1 . . . . A 43 AIB H . 30984 1 302 . 1 . 1 43 43 AIB HB11 H 1 1.417 0.000 . 2 . . . . A 43 AIB QB1 . 30984 1 303 . 1 . 1 43 43 AIB HB12 H 1 1.417 0.000 . 2 . . . . A 43 AIB QB1 . 30984 1 304 . 1 . 1 43 43 AIB HB13 H 1 1.417 0.000 . 2 . . . . A 43 AIB QB1 . 30984 1 305 . 1 . 1 43 43 AIB HB21 H 1 1.566 0.000 . 2 . . . . A 43 AIB QB2 . 30984 1 306 . 1 . 1 43 43 AIB HB22 H 1 1.566 0.000 . 2 . . . . A 43 AIB QB2 . 30984 1 307 . 1 . 1 43 43 AIB HB23 H 1 1.566 0.000 . 2 . . . . A 43 AIB QB2 . 30984 1 308 . 1 . 1 44 44 LEU H H 1 8.328 0.000 . 1 . . . . A 44 LEU H . 30984 1 309 . 1 . 1 44 44 LEU HA H 1 4.048 0.001 . 1 . . . . A 44 LEU HA . 30984 1 310 . 1 . 1 44 44 LEU HB2 H 1 1.266 0.001 . 2 . . . . A 44 LEU HB2 . 30984 1 311 . 1 . 1 44 44 LEU HB3 H 1 1.903 0.000 . 2 . . . . A 44 LEU HB3 . 30984 1 312 . 1 . 1 44 44 LEU HG H 1 1.905 0.003 . 1 . . . . A 44 LEU HG . 30984 1 313 . 1 . 1 44 44 LEU HD11 H 1 0.830 0.002 . 2 . . . . A 44 LEU HD11 . 30984 1 314 . 1 . 1 44 44 LEU HD12 H 1 0.830 0.002 . 2 . . . . A 44 LEU HD12 . 30984 1 315 . 1 . 1 44 44 LEU HD13 H 1 0.830 0.002 . 2 . . . . A 44 LEU HD13 . 30984 1 316 . 1 . 1 44 44 LEU HD21 H 1 1.063 0.001 . 2 . . . . A 44 LEU HD21 . 30984 1 317 . 1 . 1 44 44 LEU HD22 H 1 1.063 0.001 . 2 . . . . A 44 LEU HD22 . 30984 1 318 . 1 . 1 44 44 LEU HD23 H 1 1.063 0.001 . 2 . . . . A 44 LEU HD23 . 30984 1 319 . 1 . 1 45 45 LEU H H 1 8.312 0.000 . 1 . . . . A 45 LEU H . 30984 1 320 . 1 . 1 45 45 LEU HA H 1 3.889 0.002 . 1 . . . . A 45 LEU HA . 30984 1 321 . 1 . 1 45 45 LEU HB2 H 1 1.527 0.000 . 2 . . . . A 45 LEU HB2 . 30984 1 322 . 1 . 1 45 45 LEU HB3 H 1 1.913 0.002 . 2 . . . . A 45 LEU HB3 . 30984 1 323 . 1 . 1 45 45 LEU HG H 1 1.550 0.000 . 1 . . . . A 45 LEU HG . 30984 1 324 . 1 . 1 45 45 LEU HD11 H 1 0.902 0.000 . 1 . . . . A 45 LEU HD11 . 30984 1 325 . 1 . 1 45 45 LEU HD12 H 1 0.902 0.000 . 1 . . . . A 45 LEU HD12 . 30984 1 326 . 1 . 1 45 45 LEU HD13 H 1 0.902 0.000 . 1 . . . . A 45 LEU HD13 . 30984 1 327 . 1 . 1 45 45 LEU HD21 H 1 0.902 0.000 . 1 . . . . A 45 LEU HD21 . 30984 1 328 . 1 . 1 45 45 LEU HD22 H 1 0.902 0.000 . 1 . . . . A 45 LEU HD22 . 30984 1 329 . 1 . 1 45 45 LEU HD23 H 1 0.902 0.000 . 1 . . . . A 45 LEU HD23 . 30984 1 330 . 1 . 1 46 46 ALA H H 1 7.717 0.002 . 1 . . . . A 46 ALA H . 30984 1 331 . 1 . 1 46 46 ALA HA H 1 3.957 0.000 . 1 . . . . A 46 ALA HA . 30984 1 332 . 1 . 1 46 46 ALA HB1 H 1 1.521 0.000 . 1 . . . . A 46 ALA HB1 . 30984 1 333 . 1 . 1 46 46 ALA HB2 H 1 1.521 0.000 . 1 . . . . A 46 ALA HB2 . 30984 1 334 . 1 . 1 46 46 ALA HB3 H 1 1.521 0.000 . 1 . . . . A 46 ALA HB3 . 30984 1 335 . 1 . 1 47 47 AIB H H 1 8.099 0.000 . 1 . . . . A 47 AIB H . 30984 1 336 . 1 . 1 47 47 AIB HB11 H 1 1.407 0.000 . 2 . . . . A 47 AIB QB1 . 30984 1 337 . 1 . 1 47 47 AIB HB12 H 1 1.407 0.000 . 2 . . . . A 47 AIB QB1 . 30984 1 338 . 1 . 1 47 47 AIB HB13 H 1 1.407 0.000 . 2 . . . . A 47 AIB QB1 . 30984 1 339 . 1 . 1 47 47 AIB HB21 H 1 1.676 0.000 . 2 . . . . A 47 AIB QB2 . 30984 1 340 . 1 . 1 47 47 AIB HB22 H 1 1.676 0.000 . 2 . . . . A 47 AIB QB2 . 30984 1 341 . 1 . 1 47 47 AIB HB23 H 1 1.676 0.000 . 2 . . . . A 47 AIB QB2 . 30984 1 342 . 1 . 1 48 48 ALA H H 1 8.099 0.000 . 1 . . . . A 48 ALA H . 30984 1 343 . 1 . 1 48 48 ALA HA H 1 3.379 0.001 . 1 . . . . A 48 ALA HA . 30984 1 344 . 1 . 1 48 48 ALA HB1 H 1 0.550 0.000 . 1 . . . . A 48 ALA HB1 . 30984 1 345 . 1 . 1 48 48 ALA HB2 H 1 0.550 0.000 . 1 . . . . A 48 ALA HB2 . 30984 1 346 . 1 . 1 48 48 ALA HB3 H 1 0.550 0.000 . 1 . . . . A 48 ALA HB3 . 30984 1 347 . 1 . 1 49 49 LYS H H 1 8.411 0.000 . 1 . . . . A 49 LYS H . 30984 1 348 . 1 . 1 49 49 LYS HA H 1 3.650 0.001 . 1 . . . . A 49 LYS HA . 30984 1 349 . 1 . 1 49 49 LYS HB2 H 1 1.794 0.000 . 2 . . . . A 49 LYS HB2 . 30984 1 350 . 1 . 1 49 49 LYS HB3 H 1 1.905 0.000 . 2 . . . . A 49 LYS HB3 . 30984 1 351 . 1 . 1 49 49 LYS HG2 H 1 1.310 0.000 . 1 . . . . A 49 LYS HG2 . 30984 1 352 . 1 . 1 49 49 LYS HG3 H 1 1.310 0.000 . 1 . . . . A 49 LYS HG3 . 30984 1 353 . 1 . 1 49 49 LYS HD2 H 1 1.591 0.000 . 2 . . . . A 49 LYS HD2 . 30984 1 354 . 1 . 1 49 49 LYS HD3 H 1 1.677 0.000 . 2 . . . . A 49 LYS HD3 . 30984 1 355 . 1 . 1 49 49 LYS HE2 H 1 2.845 0.000 . 2 . . . . A 49 LYS HE2 . 30984 1 356 . 1 . 1 49 49 LYS HE3 H 1 2.937 0.000 . 2 . . . . A 49 LYS HE3 . 30984 1 357 . 1 . 1 50 50 AIB H H 1 8.003 0.000 . 1 . . . . A 50 AIB H . 30984 1 358 . 1 . 1 50 50 AIB HB11 H 1 1.410 0.000 . 2 . . . . A 50 AIB QB1 . 30984 1 359 . 1 . 1 50 50 AIB HB12 H 1 1.410 0.000 . 2 . . . . A 50 AIB QB1 . 30984 1 360 . 1 . 1 50 50 AIB HB13 H 1 1.410 0.000 . 2 . . . . A 50 AIB QB1 . 30984 1 361 . 1 . 1 50 50 AIB HB21 H 1 1.575 0.000 . 2 . . . . A 50 AIB QB2 . 30984 1 362 . 1 . 1 50 50 AIB HB22 H 1 1.575 0.000 . 2 . . . . A 50 AIB QB2 . 30984 1 363 . 1 . 1 50 50 AIB HB23 H 1 1.575 0.000 . 2 . . . . A 50 AIB QB2 . 30984 1 364 . 1 . 1 51 51 LEU H H 1 7.733 0.000 . 1 . . . . A 51 LEU H . 30984 1 365 . 1 . 1 51 51 LEU HA H 1 3.959 0.001 . 1 . . . . A 51 LEU HA . 30984 1 366 . 1 . 1 51 51 LEU HB2 H 1 1.619 0.000 . 2 . . . . A 51 LEU HB2 . 30984 1 367 . 1 . 1 51 51 LEU HB3 H 1 1.815 0.001 . 2 . . . . A 51 LEU HB3 . 30984 1 368 . 1 . 1 51 51 LEU HG H 1 1.577 0.000 . 1 . . . . A 51 LEU HG . 30984 1 369 . 1 . 1 51 51 LEU HD11 H 1 0.897 0.000 . 2 . . . . A 51 LEU HD11 . 30984 1 370 . 1 . 1 51 51 LEU HD12 H 1 0.897 0.000 . 2 . . . . A 51 LEU HD12 . 30984 1 371 . 1 . 1 51 51 LEU HD13 H 1 0.897 0.000 . 2 . . . . A 51 LEU HD13 . 30984 1 372 . 1 . 1 51 51 LEU HD21 H 1 0.950 0.000 . 2 . . . . A 51 LEU HD21 . 30984 1 373 . 1 . 1 51 51 LEU HD22 H 1 0.950 0.000 . 2 . . . . A 51 LEU HD22 . 30984 1 374 . 1 . 1 51 51 LEU HD23 H 1 0.950 0.000 . 2 . . . . A 51 LEU HD23 . 30984 1 375 . 1 . 1 52 52 ASN H H 1 8.600 0.001 . 1 . . . . A 52 ASN H . 30984 1 376 . 1 . 1 52 52 ASN HA H 1 3.973 0.000 . 1 . . . . A 52 ASN HA . 30984 1 377 . 1 . 1 52 52 ASN HB2 H 1 3.213 0.000 . 1 . . . . A 52 ASN HB2 . 30984 1 378 . 1 . 1 52 52 ASN HB3 H 1 3.213 0.000 . 1 . . . . A 52 ASN HB3 . 30984 1 379 . 1 . 1 52 52 ASN HD21 H 1 6.754 0.000 . 2 . . . . A 52 ASN HD21 . 30984 1 380 . 1 . 1 52 52 ASN HD22 H 1 7.908 0.000 . 2 . . . . A 52 ASN HD22 . 30984 1 381 . 1 . 1 53 53 ASP H H 1 7.966 0.001 . 1 . . . . A 53 ASP H . 30984 1 382 . 1 . 1 53 53 ASP HA H 1 4.439 0.000 . 1 . . . . A 53 ASP HA . 30984 1 383 . 1 . 1 53 53 ASP HB2 H 1 2.722 0.000 . 2 . . . . A 53 ASP HB2 . 30984 1 384 . 1 . 1 53 53 ASP HB3 H 1 2.795 0.000 . 2 . . . . A 53 ASP HB3 . 30984 1 385 . 1 . 1 54 54 AIB H H 1 8.161 0.001 . 1 . . . . A 54 AIB H . 30984 1 386 . 1 . 1 54 54 AIB HB11 H 1 1.560 0.000 . 2 . . . . A 54 AIB QB1 . 30984 1 387 . 1 . 1 54 54 AIB HB12 H 1 1.560 0.000 . 2 . . . . A 54 AIB QB1 . 30984 1 388 . 1 . 1 54 54 AIB HB13 H 1 1.560 0.000 . 2 . . . . A 54 AIB QB1 . 30984 1 389 . 1 . 1 54 54 AIB HB21 H 1 1.626 0.000 . 2 . . . . A 54 AIB QB2 . 30984 1 390 . 1 . 1 54 54 AIB HB22 H 1 1.626 0.000 . 2 . . . . A 54 AIB QB2 . 30984 1 391 . 1 . 1 54 54 AIB HB23 H 1 1.626 0.000 . 2 . . . . A 54 AIB QB2 . 30984 1 392 . 1 . 1 55 55 GLN H H 1 7.573 0.002 . 1 . . . . A 55 GLN H . 30984 1 393 . 1 . 1 55 55 GLN HA H 1 4.315 0.001 . 1 . . . . A 55 GLN HA . 30984 1 394 . 1 . 1 55 55 GLN HB2 H 1 1.822 0.000 . 2 . . . . A 55 GLN HB2 . 30984 1 395 . 1 . 1 55 55 GLN HB3 H 1 2.304 0.000 . 2 . . . . A 55 GLN HB3 . 30984 1 396 . 1 . 1 55 55 GLN HG2 H 1 2.520 0.000 . 2 . . . . A 55 GLN HG2 . 30984 1 397 . 1 . 1 55 55 GLN HG3 H 1 2.649 0.000 . 2 . . . . A 55 GLN HG3 . 30984 1 398 . 1 . 1 55 55 GLN HE21 H 1 7.193 0.000 . 2 . . . . A 55 GLN HE21 . 30984 1 399 . 1 . 1 55 55 GLN HE22 H 1 8.415 0.000 . 2 . . . . A 55 GLN HE22 . 30984 1 400 . 1 . 1 56 56 ALA H H 1 7.419 0.000 . 1 . . . . A 56 ALA H . 30984 1 401 . 1 . 1 56 56 ALA HA H 1 4.320 0.000 . 1 . . . . A 56 ALA HA . 30984 1 402 . 1 . 1 56 56 ALA HB1 H 1 1.485 0.000 . 1 . . . . A 56 ALA HB1 . 30984 1 403 . 1 . 1 56 56 ALA HB2 H 1 1.485 0.000 . 1 . . . . A 56 ALA HB2 . 30984 1 404 . 1 . 1 56 56 ALA HB3 H 1 1.485 0.000 . 1 . . . . A 56 ALA HB3 . 30984 1 405 . 1 . 1 57 57 PRO HA H 1 4.445 0.002 . 1 . . . . A 57 PRO HA . 30984 1 406 . 1 . 1 57 57 PRO HB2 H 1 1.938 0.000 . 2 . . . . A 57 PRO HB2 . 30984 1 407 . 1 . 1 57 57 PRO HB3 H 1 2.337 0.000 . 2 . . . . A 57 PRO HB3 . 30984 1 408 . 1 . 1 57 57 PRO HG2 H 1 2.090 0.006 . 2 . . . . A 57 PRO HG2 . 30984 1 409 . 1 . 1 57 57 PRO HG3 H 1 2.125 0.001 . 2 . . . . A 57 PRO HG3 . 30984 1 410 . 1 . 1 57 57 PRO HD2 H 1 3.631 0.000 . 2 . . . . A 57 PRO HD2 . 30984 1 411 . 1 . 1 57 57 PRO HD3 H 1 3.803 0.000 . 2 . . . . A 57 PRO HD3 . 30984 1 412 . 1 . 1 58 58 LYS H H 1 8.495 0.001 . 1 . . . . A 58 LYS H . 30984 1 413 . 1 . 1 58 58 LYS HA H 1 4.332 0.001 . 1 . . . . A 58 LYS HA . 30984 1 414 . 1 . 1 58 58 LYS HB2 H 1 1.789 0.001 . 2 . . . . A 58 LYS HB2 . 30984 1 415 . 1 . 1 58 58 LYS HB3 H 1 1.900 0.003 . 2 . . . . A 58 LYS HB3 . 30984 1 416 . 1 . 1 58 58 LYS HG2 H 1 1.489 0.001 . 2 . . . . A 58 LYS HG2 . 30984 1 417 . 1 . 1 58 58 LYS HG3 H 1 1.546 0.000 . 2 . . . . A 58 LYS HG3 . 30984 1 418 . 1 . 1 58 58 LYS HD2 H 1 1.714 0.001 . 1 . . . . A 58 LYS HD2 . 30984 1 419 . 1 . 1 58 58 LYS HD3 H 1 1.714 0.001 . 1 . . . . A 58 LYS HD3 . 30984 1 420 . 1 . 1 58 58 LYS HE2 H 1 3.067 0.002 . 1 . . . . A 58 LYS HE2 . 30984 1 421 . 1 . 1 58 58 LYS HE3 H 1 3.067 0.002 . 1 . . . . A 58 LYS HE3 . 30984 1 422 . 1 . 1 59 59 NH2 HN1 H 1 7.085 0.000 . 2 . . . . A 59 NH2 HN1 . 30984 1 423 . 1 . 1 59 59 NH2 HN2 H 1 7.576 0.000 . 2 . . . . A 59 NH2 HN2 . 30984 1 stop_ save_