data_34346 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34346 _Entry.Title ; NMR Structure of Big-defensin 1 from oyster Crassostrea gigas ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-12-21 _Entry.Accession_date 2018-12-21 _Entry.Last_release_date 2019-12-03 _Entry.Original_release_date 2019-12-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34346 stop_ 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 K. Loth K. . . . 34346 2 H. Meudal H. . . . 34346 3 A. Delmas A. F. . . 34346 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 34346 Big-defensin . 34346 antimicrobial . 34346 marine . 34346 oyster . 34346 'salt insensitive activity' . 34346 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34346 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 172 34346 '15N chemical shifts' 90 34346 '1H chemical shifts' 628 34346 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2019-12-06 . original BMRB . 34346 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6QBL . 34346 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34346 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1128/mBio.01821-19 _Citation.PubMed_ID 31641083 _Citation.Full_citation . _Citation.Title ; The Ancestral N-Terminal Domain of Big Defensins Drives Bacterially Triggered Assembly into Antimicrobial Nanonets. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Mbio _Citation.Journal_name_full . _Citation.Journal_volume 10 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2150-7511 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2019 _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 K. Loth K. . . . 34346 1 2 A. Vergnes A. . . . 34346 1 3 C. Barreto C. . . . 34346 1 4 S. Voisin S. N. . . 34346 1 5 H. Meudal H. . . . 34346 1 6 J. 'Da Silva' J. . . . 34346 1 7 A. Bressan A. . . . 34346 1 8 N. Belmadi N. . . . 34346 1 9 E. Bachere E. . . . 34346 1 10 V. Aucagne V. . . . 34346 1 11 C. Cazevielle C. . . . 34346 1 12 H. Marchandin H. . . . 34346 1 13 R. Rosa R. D. . . 34346 1 14 P. Bulet P. . . . 34346 1 15 L. Touqui L. . . . 34346 1 16 A. Delmas A. F. . . 34346 1 17 D. Destoumieux-Garzon D. . . . 34346 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34346 _Assembly.ID 1 _Assembly.Name 'Big defensin 1' _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 entity_1 1 $entity_1 A A yes . . . . . . 34346 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 57 57 SG . 1 . 1 CYS 87 87 SG . . . . . . . . . . . . 34346 1 2 disulfide single . 1 . 1 CYS 64 64 SG . 1 . 1 CYS 82 82 SG . . . . . . . . . . . . 34346 1 3 disulfide single . 1 . 1 CYS 68 68 SG . 1 . 1 CYS 88 88 SG . . . . . . . . . . . . 34346 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34346 _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 ; XAQALLPIASYAGLTVSAPV FAALVTVYGAYALYRYNIRR RENSYQRIRSDHDSHSCANN RGWCRPTCFSHEYTDWFNND VCGSYRCCRPGRX ; _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 93 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10712.988 _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 . PCA . 34346 1 2 . ALA . 34346 1 3 . GLN . 34346 1 4 . ALA . 34346 1 5 . LEU . 34346 1 6 . LEU . 34346 1 7 . PRO . 34346 1 8 . ILE . 34346 1 9 . ALA . 34346 1 10 . SER . 34346 1 11 . TYR . 34346 1 12 . ALA . 34346 1 13 . GLY . 34346 1 14 . LEU . 34346 1 15 . THR . 34346 1 16 . VAL . 34346 1 17 . SER . 34346 1 18 . ALA . 34346 1 19 . PRO . 34346 1 20 . VAL . 34346 1 21 . PHE . 34346 1 22 . ALA . 34346 1 23 . ALA . 34346 1 24 . LEU . 34346 1 25 . VAL . 34346 1 26 . THR . 34346 1 27 . VAL . 34346 1 28 . TYR . 34346 1 29 . GLY . 34346 1 30 . ALA . 34346 1 31 . TYR . 34346 1 32 . ALA . 34346 1 33 . LEU . 34346 1 34 . TYR . 34346 1 35 . ARG . 34346 1 36 . TYR . 34346 1 37 . ASN . 34346 1 38 . ILE . 34346 1 39 . ARG . 34346 1 40 . ARG . 34346 1 41 . ARG . 34346 1 42 . GLU . 34346 1 43 . ASN . 34346 1 44 . SER . 34346 1 45 . TYR . 34346 1 46 . GLN . 34346 1 47 . ARG . 34346 1 48 . ILE . 34346 1 49 . ARG . 34346 1 50 . SER . 34346 1 51 . ASP . 34346 1 52 . HIS . 34346 1 53 . ASP . 34346 1 54 . SER . 34346 1 55 . HIS . 34346 1 56 . SER . 34346 1 57 . CYS . 34346 1 58 . ALA . 34346 1 59 . ASN . 34346 1 60 . ASN . 34346 1 61 . ARG . 34346 1 62 . GLY . 34346 1 63 . TRP . 34346 1 64 . CYS . 34346 1 65 . ARG . 34346 1 66 . PRO . 34346 1 67 . THR . 34346 1 68 . CYS . 34346 1 69 . PHE . 34346 1 70 . SER . 34346 1 71 . HIS . 34346 1 72 . GLU . 34346 1 73 . TYR . 34346 1 74 . THR . 34346 1 75 . ASP . 34346 1 76 . TRP . 34346 1 77 . PHE . 34346 1 78 . ASN . 34346 1 79 . ASN . 34346 1 80 . ASP . 34346 1 81 . VAL . 34346 1 82 . CYS . 34346 1 83 . GLY . 34346 1 84 . SER . 34346 1 85 . TYR . 34346 1 86 . ARG . 34346 1 87 . CYS . 34346 1 88 . CYS . 34346 1 89 . ARG . 34346 1 90 . PRO . 34346 1 91 . GLY . 34346 1 92 . ARG . 34346 1 93 . AAR . 34346 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . PCA 1 1 34346 1 . ALA 2 2 34346 1 . GLN 3 3 34346 1 . ALA 4 4 34346 1 . LEU 5 5 34346 1 . LEU 6 6 34346 1 . PRO 7 7 34346 1 . ILE 8 8 34346 1 . ALA 9 9 34346 1 . SER 10 10 34346 1 . TYR 11 11 34346 1 . ALA 12 12 34346 1 . GLY 13 13 34346 1 . LEU 14 14 34346 1 . THR 15 15 34346 1 . VAL 16 16 34346 1 . SER 17 17 34346 1 . ALA 18 18 34346 1 . PRO 19 19 34346 1 . VAL 20 20 34346 1 . PHE 21 21 34346 1 . ALA 22 22 34346 1 . ALA 23 23 34346 1 . LEU 24 24 34346 1 . VAL 25 25 34346 1 . THR 26 26 34346 1 . VAL 27 27 34346 1 . TYR 28 28 34346 1 . GLY 29 29 34346 1 . ALA 30 30 34346 1 . TYR 31 31 34346 1 . ALA 32 32 34346 1 . LEU 33 33 34346 1 . TYR 34 34 34346 1 . ARG 35 35 34346 1 . TYR 36 36 34346 1 . ASN 37 37 34346 1 . ILE 38 38 34346 1 . ARG 39 39 34346 1 . ARG 40 40 34346 1 . ARG 41 41 34346 1 . GLU 42 42 34346 1 . ASN 43 43 34346 1 . SER 44 44 34346 1 . TYR 45 45 34346 1 . GLN 46 46 34346 1 . ARG 47 47 34346 1 . ILE 48 48 34346 1 . ARG 49 49 34346 1 . SER 50 50 34346 1 . ASP 51 51 34346 1 . HIS 52 52 34346 1 . ASP 53 53 34346 1 . SER 54 54 34346 1 . HIS 55 55 34346 1 . SER 56 56 34346 1 . CYS 57 57 34346 1 . ALA 58 58 34346 1 . ASN 59 59 34346 1 . ASN 60 60 34346 1 . ARG 61 61 34346 1 . GLY 62 62 34346 1 . TRP 63 63 34346 1 . CYS 64 64 34346 1 . ARG 65 65 34346 1 . PRO 66 66 34346 1 . THR 67 67 34346 1 . CYS 68 68 34346 1 . PHE 69 69 34346 1 . SER 70 70 34346 1 . HIS 71 71 34346 1 . GLU 72 72 34346 1 . TYR 73 73 34346 1 . THR 74 74 34346 1 . ASP 75 75 34346 1 . TRP 76 76 34346 1 . PHE 77 77 34346 1 . ASN 78 78 34346 1 . ASN 79 79 34346 1 . ASP 80 80 34346 1 . VAL 81 81 34346 1 . CYS 82 82 34346 1 . GLY 83 83 34346 1 . SER 84 84 34346 1 . TYR 85 85 34346 1 . ARG 86 86 34346 1 . CYS 87 87 34346 1 . CYS 88 88 34346 1 . ARG 89 89 34346 1 . PRO 90 90 34346 1 . GLY 91 91 34346 1 . ARG 92 92 34346 1 . AAR 93 93 34346 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 34346 _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 . 29159 organism . 'Crassostrea gigas' 'Pacific oyster' . . Eukaryota Metazoa Crassostrea gigas . . . . . . . . . . . . . 34346 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 34346 _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' . . . . . . . . . . . . . . . . 34346 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_AAR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AAR _Chem_comp.Entry_ID 34346 _Chem_comp.ID AAR _Chem_comp.Provenance PDB _Chem_comp.Name ARGININEAMIDE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code AAR _Chem_comp.PDB_code AAR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code R _Chem_comp.Three_letter_code AAR _Chem_comp.Number_atoms_all 28 _Chem_comp.Number_atoms_nh 12 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p+1/t4-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ARG _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H16 N5 O' _Chem_comp.Formula_weight 174.224 _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 1ZTO _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(CC(C(=O)N)N)CNC(=[NH2+])N SMILES 'OpenEye OEToolkits' 1.5.0 34346 AAR C(C[C@@H](C(=O)N)N)CNC(=[NH2+])N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34346 AAR InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p+1/t4-/m0/s1 InChI InChI 1.03 34346 AAR N[C@@H](CCCNC(N)=[NH2+])C(N)=O SMILES_CANONICAL CACTVS 3.341 34346 AAR N[CH](CCCNC(N)=[NH2+])C(N)=O SMILES CACTVS 3.341 34346 AAR O=C(N)C(N)CCCN\C(=[NH2+])N SMILES ACDLabs 10.04 34346 AAR ULEBESPCVWBNIF-BYPYZUCNSA-O InChIKey InChI 1.03 34346 AAR 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 [amino-[[(4S)-4,5-diamino-5-oxo-pentyl]amino]methylidene]azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34346 AAR amino{[(4S)-4,5-diamino-5-oxopentyl]amino}methaniminium 'SYSTEMATIC NAME' ACDLabs 10.04 34346 AAR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 9.933 . 18.644 . -2.763 . 2.354 1.781 -0.290 1 . 34346 AAR CA CA CA CA . C . . S 0 . . . 1 no no . . . . 9.817 . 19.139 . -4.170 . 2.295 0.475 0.379 2 . 34346 AAR CB CB CB CB . C . . N 0 . . . 1 no no . . . . 9.715 . 17.938 . -5.123 . 1.058 -0.288 -0.100 3 . 34346 AAR CG CG CG CG . C . . N 0 . . . 1 no no . . . . 10.540 . 18.213 . -6.386 . -0.204 0.454 0.347 4 . 34346 AAR CD CD CD CD . C . . N 0 . . . 1 no no . . . . 9.610 . 18.315 . -7.598 . -1.440 -0.309 -0.132 5 . 34346 AAR NE NE NE NE . N . . N 0 . . . 1 no no . . . . 8.828 . 19.584 . -7.520 . -2.648 0.402 0.295 6 . 34346 AAR CZ CZ CZ CZ . C . . N 0 . . . 1 no no . . . . 9.245 . 20.651 . -8.142 . -3.882 -0.096 -0.021 7 . 34346 AAR NH1 NH1 NH1 NH1 . N . . N 0 . . . 1 no no . . . . 9.011 . 20.795 . -9.416 . -3.986 -1.227 -0.718 8 . 34346 AAR NH2 NH2 NH2 NH2 . N . . N 1 . . . 1 no no . . . . 9.893 . 21.572 . -7.486 . -4.981 0.549 0.368 9 . 34346 AAR C C C C . C . . N 0 . . . 1 no no . . . . 8.572 . 20.034 . -4.295 . 3.533 -0.317 0.047 10 . 34346 AAR O O O O . O . . N 0 . . . 1 no no . . . . 7.653 . 19.737 . -5.035 . 4.195 -0.027 -0.927 11 . 34346 AAR NT NT NT NT . N . . N 0 . . . 1 no no . . . . 8.505 . 21.133 . -3.595 . 3.905 -1.346 0.833 12 . 34346 AAR H H H 1HN . H . . N 0 . . . 1 no no . . . . 9.241 . 18.057 . -2.399 . 2.408 1.597 -1.281 13 . 34346 AAR H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 10.707 . 17.990 . -2.645 . 1.466 2.232 -0.127 14 . 34346 AAR HA HA HA HA . H . . N 0 . . . 1 no no . . . . 10.696 . 19.718 . -4.416 . 2.236 0.622 1.458 15 . 34346 AAR HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 8.683 . 17.779 . -5.396 . 1.073 -0.357 -1.187 16 . 34346 AAR HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 10.096 . 17.055 . -4.629 . 1.061 -1.290 0.329 17 . 34346 AAR HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 11.240 . 17.405 . -6.540 . -0.218 0.524 1.434 18 . 34346 AAR HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 11.082 . 19.140 . -6.268 . -0.206 1.456 -0.082 19 . 34346 AAR HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . 8.933 . 17.474 . -7.605 . -1.425 -0.378 -1.220 20 . 34346 AAR HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . 10.199 . 18.309 . -8.504 . -1.437 -1.311 0.296 21 . 34346 AAR HE HE HE HE . H . . N 0 . . . 1 no no . . . . 8.000 . 19.617 . -6.995 . -2.573 1.225 0.802 22 . 34346 AAR HH11 HH11 HH11 1HH1 . H . . N 0 . . . 0 no no . . . . 8.513 . 20.086 . -9.915 . -3.186 -1.697 -1.001 23 . 34346 AAR HH12 HH12 HH12 2HH1 . H . . N 0 . . . 0 no no . . . . 9.330 . 21.612 . -9.895 . -4.861 -1.580 -0.942 24 . 34346 AAR HH21 HH21 HH21 1HH2 . H . . N 0 . . . 0 no no . . . . 10.069 . 21.458 . -6.508 . -5.856 0.196 0.143 25 . 34346 AAR HH22 HH22 HH22 2HH2 . H . . N 0 . . . 0 no no . . . . 10.215 . 22.392 . -7.958 . -4.905 1.373 0.875 26 . 34346 AAR HNT1 HNT1 HNT1 1HNT . H . . N 0 . . . 0 no no . . . . 9.248 . 21.379 . -2.992 . 3.376 -1.578 1.612 27 . 34346 AAR HNT2 HNT2 HNT2 2HNT . H . . N 0 . . . 0 no no . . . . 7.710 . 21.714 . -3.670 . 4.702 -1.856 0.619 28 . 34346 AAR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 34346 AAR 2 . SING N H no N 2 . 34346 AAR 3 . SING N H2 no N 3 . 34346 AAR 4 . SING CA CB no N 4 . 34346 AAR 5 . SING CA C no N 5 . 34346 AAR 6 . SING CA HA no N 6 . 34346 AAR 7 . SING CB CG no N 7 . 34346 AAR 8 . SING CB HB2 no N 8 . 34346 AAR 9 . SING CB HB3 no N 9 . 34346 AAR 10 . SING CG CD no N 10 . 34346 AAR 11 . SING CG HG2 no N 11 . 34346 AAR 12 . SING CG HG3 no N 12 . 34346 AAR 13 . SING CD NE no N 13 . 34346 AAR 14 . SING CD HD2 no N 14 . 34346 AAR 15 . SING CD HD3 no N 15 . 34346 AAR 16 . SING NE CZ no N 16 . 34346 AAR 17 . SING NE HE no N 17 . 34346 AAR 18 . SING CZ NH1 no N 18 . 34346 AAR 19 . DOUB CZ NH2 no N 19 . 34346 AAR 20 . SING NH1 HH11 no N 20 . 34346 AAR 21 . SING NH1 HH12 no N 21 . 34346 AAR 22 . SING NH2 HH21 no N 22 . 34346 AAR 23 . SING NH2 HH22 no N 23 . 34346 AAR 24 . DOUB C O no N 24 . 34346 AAR 25 . SING C NT no N 25 . 34346 AAR 26 . SING NT HNT1 no N 26 . 34346 AAR 27 . SING NT HNT2 no N 27 . 34346 AAR stop_ save_ save_chem_comp_PCA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PCA _Chem_comp.Entry_ID 34346 _Chem_comp.ID PCA _Chem_comp.Provenance PDB _Chem_comp.Name 'PYROGLUTAMIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PCA _Chem_comp.PDB_code PCA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2019-11-14 _Chem_comp.Modified_date 2019-11-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces PCC _Chem_comp.One_letter_code Q _Chem_comp.Three_letter_code PCA _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID GLN _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H7 N O3' _Chem_comp.Formula_weight 129.114 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1CC(=O)NC1C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 34346 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34346 PCA InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 InChI InChI 1.03 34346 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 34346 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 34346 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 34346 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 34346 PCA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-5-oxopyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34346 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 34346 PCA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 38.821 . 57.719 . 67.990 . 0.713 0.531 -0.633 1 . 34346 PCA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 34346 PCA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 34346 PCA CG CG CG CG . C . . N 0 . . . 1 no no . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 34346 PCA CD CD CD CD . C . . N 0 . . . 1 no no . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 34346 PCA OE OE OE OE . O . . N 0 . . . 1 no no . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 34346 PCA C C C C . C . . N 0 . . . 1 no no . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 34346 PCA O O O O . O . . N 0 . . . 1 no no . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 34346 PCA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 34346 PCA H H H HN . H . . N 0 . . . 1 no no . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 34346 PCA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 34346 PCA HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 34346 PCA HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 34346 PCA HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 34346 PCA HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 34346 PCA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 34346 PCA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 34346 PCA 2 . SING N CD no N 2 . 34346 PCA 3 . SING N H no N 3 . 34346 PCA 4 . SING CA CB no N 4 . 34346 PCA 5 . SING CA C no N 5 . 34346 PCA 6 . SING CA HA no N 6 . 34346 PCA 7 . SING CB CG no N 7 . 34346 PCA 8 . SING CB HB2 no N 8 . 34346 PCA 9 . SING CB HB3 no N 9 . 34346 PCA 10 . SING CG CD no N 10 . 34346 PCA 11 . SING CG HG2 no N 11 . 34346 PCA 12 . SING CG HG3 no N 12 . 34346 PCA 13 . DOUB CD OE no N 13 . 34346 PCA 14 . DOUB C O no N 14 . 34346 PCA 15 . SING C OXT no N 15 . 34346 PCA 16 . SING OXT HXT no N 16 . 34346 PCA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34346 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM [1-93]Cg-BigDef1, 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 [1-93]Cg-BigDef1 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM . . . . 34346 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 34346 _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' 0 . mM 34346 1 pH 4.6 . pH 34346 1 pressure 1 . atm 34346 1 temperature 298 . K 34346 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34346 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 34346 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34346 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34346 _Software.ID 2 _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" . . 34346 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34346 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34346 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34346 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34346 3 . 'peak picking' 34346 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 34346 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _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 34346 _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 III HD' . 700 . . . 34346 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 34346 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34346 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34346 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34346 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34346 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 34346 _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 C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 34346 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34346 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34346 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 34346 _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' . . . 34346 1 2 '2D 1H-1H NOESY' . . . 34346 1 3 '2D 1H-15N HSQC' . . . 34346 1 4 '2D 1H-13C HSQC' . . . 34346 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 PCA N N 15 125.394 0.000 . 1 . . . . A 1 PCA N . 34346 1 2 . 1 1 1 1 PCA CA C 13 56.898 0.000 . 1 . . . . A 1 PCA CA . 34346 1 3 . 1 1 1 1 PCA CB C 13 25.208 0.000 . 1 . . . . A 1 PCA CB . 34346 1 4 . 1 1 1 1 PCA HA H 1 4.341 0.000 . 1 . . . . A 1 PCA HA . 34346 1 5 . 1 1 1 1 PCA HB2 H 1 2.052 0.000 . 1 . . . . A 1 PCA HB2 . 34346 1 6 . 1 1 1 1 PCA HB3 H 1 2.512 0.000 . 1 . . . . A 1 PCA HB3 . 34346 1 7 . 1 1 1 1 PCA HG2 H 1 2.400 0.000 . 1 . . . . A 1 PCA HG2 . 34346 1 8 . 1 1 1 1 PCA HG3 H 1 2.401 0.000 . 1 . . . . A 1 PCA HG3 . 34346 1 9 . 1 1 2 2 ALA H H 1 8.422 0.000 . 1 . . . . A 2 ALA H . 34346 1 10 . 1 1 2 2 ALA HA H 1 4.276 0.000 . 1 . . . . A 2 ALA HA . 34346 1 11 . 1 1 2 2 ALA HB1 H 1 1.358 0.000 . 1 . . . . A 2 ALA HB1 . 34346 1 12 . 1 1 2 2 ALA HB2 H 1 1.358 0.000 . 1 . . . . A 2 ALA HB2 . 34346 1 13 . 1 1 2 2 ALA HB3 H 1 1.358 0.000 . 1 . . . . A 2 ALA HB3 . 34346 1 14 . 1 1 2 2 ALA CA C 13 50.108 0.000 . 1 . . . . A 2 ALA CA . 34346 1 15 . 1 1 2 2 ALA CB C 13 16.952 0.000 . 1 . . . . A 2 ALA CB . 34346 1 16 . 1 1 2 2 ALA N N 15 124.148 0.000 . 1 . . . . A 2 ALA N . 34346 1 17 . 1 1 3 3 GLN H H 1 8.386 0.000 . 1 . . . . A 3 GLN H . 34346 1 18 . 1 1 3 3 GLN HA H 1 4.280 0.000 . 1 . . . . A 3 GLN HA . 34346 1 19 . 1 1 3 3 GLN HB2 H 1 1.945 0.000 . 1 . . . . A 3 GLN HB2 . 34346 1 20 . 1 1 3 3 GLN HB3 H 1 2.053 0.000 . 1 . . . . A 3 GLN HB3 . 34346 1 21 . 1 1 3 3 GLN HG2 H 1 2.319 0.000 . 1 . . . . A 3 GLN HG2 . 34346 1 22 . 1 1 3 3 GLN HG3 H 1 2.319 0.000 . 1 . . . . A 3 GLN HG3 . 34346 1 23 . 1 1 3 3 GLN HE21 H 1 6.815 0.000 . 1 . . . . A 3 GLN HE21 . 34346 1 24 . 1 1 3 3 GLN HE22 H 1 7.555 0.000 . 1 . . . . A 3 GLN HE22 . 34346 1 25 . 1 1 3 3 GLN CA C 13 53.061 0.000 . 1 . . . . A 3 GLN CA . 34346 1 26 . 1 1 3 3 GLN CB C 13 26.999 0.000 . 1 . . . . A 3 GLN CB . 34346 1 27 . 1 1 3 3 GLN N N 15 119.350 0.000 . 1 . . . . A 3 GLN N . 34346 1 28 . 1 1 4 4 ALA H H 1 8.284 0.000 . 1 . . . . A 4 ALA H . 34346 1 29 . 1 1 4 4 ALA HA H 1 4.309 0.000 . 1 . . . . A 4 ALA HA . 34346 1 30 . 1 1 4 4 ALA HB1 H 1 1.338 0.000 . 1 . . . . A 4 ALA HB1 . 34346 1 31 . 1 1 4 4 ALA HB2 H 1 1.338 0.000 . 1 . . . . A 4 ALA HB2 . 34346 1 32 . 1 1 4 4 ALA HB3 H 1 1.338 0.000 . 1 . . . . A 4 ALA HB3 . 34346 1 33 . 1 1 4 4 ALA CA C 13 49.589 0.000 . 1 . . . . A 4 ALA CA . 34346 1 34 . 1 1 4 4 ALA CB C 13 16.464 0.000 . 1 . . . . A 4 ALA CB . 34346 1 35 . 1 1 4 4 ALA N N 15 125.832 0.000 . 1 . . . . A 4 ALA N . 34346 1 36 . 1 1 5 5 LEU H H 1 8.145 0.000 . 1 . . . . A 5 LEU H . 34346 1 37 . 1 1 5 5 LEU HA H 1 4.478 0.000 . 1 . . . . A 5 LEU HA . 34346 1 38 . 1 1 5 5 LEU HB2 H 1 1.629 0.000 . 1 . . . . A 5 LEU HB2 . 34346 1 39 . 1 1 5 5 LEU HB3 H 1 1.786 0.000 . 1 . . . . A 5 LEU HB3 . 34346 1 40 . 1 1 5 5 LEU HG H 1 1.630 0.000 . 1 . . . . A 5 LEU HG . 34346 1 41 . 1 1 5 5 LEU HD11 H 1 0.862 0.000 . 1 . . . . A 5 LEU HD11 . 34346 1 42 . 1 1 5 5 LEU HD12 H 1 0.862 0.000 . 1 . . . . A 5 LEU HD12 . 34346 1 43 . 1 1 5 5 LEU HD13 H 1 0.862 0.000 . 1 . . . . A 5 LEU HD13 . 34346 1 44 . 1 1 5 5 LEU HD21 H 1 0.863 0.000 . 1 . . . . A 5 LEU HD21 . 34346 1 45 . 1 1 5 5 LEU HD22 H 1 0.863 0.000 . 1 . . . . A 5 LEU HD22 . 34346 1 46 . 1 1 5 5 LEU HD23 H 1 0.863 0.000 . 1 . . . . A 5 LEU HD23 . 34346 1 47 . 1 1 5 5 LEU CA C 13 52.031 0.000 . 1 . . . . A 5 LEU CA . 34346 1 48 . 1 1 5 5 LEU CB C 13 41.171 0.000 . 1 . . . . A 5 LEU CB . 34346 1 49 . 1 1 5 5 LEU N N 15 122.036 0.000 . 1 . . . . A 5 LEU N . 34346 1 50 . 1 1 6 6 LEU H H 1 8.241 0.000 . 1 . . . . A 6 LEU H . 34346 1 51 . 1 1 6 6 LEU HA H 1 4.534 0.000 . 1 . . . . A 6 LEU HA . 34346 1 52 . 1 1 6 6 LEU HB2 H 1 1.688 0.000 . 1 . . . . A 6 LEU HB2 . 34346 1 53 . 1 1 6 6 LEU HB3 H 1 1.424 0.000 . 1 . . . . A 6 LEU HB3 . 34346 1 54 . 1 1 6 6 LEU HG H 1 1.327 0.000 . 1 . . . . A 6 LEU HG . 34346 1 55 . 1 1 6 6 LEU HD11 H 1 0.821 0.000 . 1 . . . . A 6 LEU HD11 . 34346 1 56 . 1 1 6 6 LEU HD12 H 1 0.821 0.000 . 1 . . . . A 6 LEU HD12 . 34346 1 57 . 1 1 6 6 LEU HD13 H 1 0.821 0.000 . 1 . . . . A 6 LEU HD13 . 34346 1 58 . 1 1 6 6 LEU HD21 H 1 0.635 0.000 . 1 . . . . A 6 LEU HD21 . 34346 1 59 . 1 1 6 6 LEU HD22 H 1 0.635 0.000 . 1 . . . . A 6 LEU HD22 . 34346 1 60 . 1 1 6 6 LEU HD23 H 1 0.635 0.000 . 1 . . . . A 6 LEU HD23 . 34346 1 61 . 1 1 6 6 LEU CA C 13 50.998 0.000 . 1 . . . . A 6 LEU CA . 34346 1 62 . 1 1 6 6 LEU CB C 13 36.686 0.000 . 1 . . . . A 6 LEU CB . 34346 1 63 . 1 1 6 6 LEU N N 15 124.584 0.000 . 1 . . . . A 6 LEU N . 34346 1 64 . 1 1 7 7 PRO HA H 1 4.441 0.000 . 1 . . . . A 7 PRO HA . 34346 1 65 . 1 1 7 7 PRO HB2 H 1 2.369 0.000 . 1 . . . . A 7 PRO HB2 . 34346 1 66 . 1 1 7 7 PRO HB3 H 1 1.740 0.000 . 1 . . . . A 7 PRO HB3 . 34346 1 67 . 1 1 7 7 PRO HG2 H 1 2.052 0.000 . 1 . . . . A 7 PRO HG2 . 34346 1 68 . 1 1 7 7 PRO HG3 H 1 1.956 0.000 . 1 . . . . A 7 PRO HG3 . 34346 1 69 . 1 1 7 7 PRO HD2 H 1 3.495 0.000 . 1 . . . . A 7 PRO HD2 . 34346 1 70 . 1 1 7 7 PRO HD3 H 1 3.751 0.000 . 1 . . . . A 7 PRO HD3 . 34346 1 71 . 1 1 7 7 PRO CA C 13 60.575 0.000 . 1 . . . . A 7 PRO CA . 34346 1 72 . 1 1 7 7 PRO CB C 13 28.747 0.000 . 1 . . . . A 7 PRO CB . 34346 1 73 . 1 1 8 8 ILE H H 1 7.008 0.000 . 1 . . . . A 8 ILE H . 34346 1 74 . 1 1 8 8 ILE HA H 1 3.643 0.000 . 1 . . . . A 8 ILE HA . 34346 1 75 . 1 1 8 8 ILE HB H 1 1.227 0.000 . 1 . . . . A 8 ILE HB . 34346 1 76 . 1 1 8 8 ILE HG12 H 1 0.767 0.000 . 1 . . . . A 8 ILE HG12 . 34346 1 77 . 1 1 8 8 ILE HG13 H 1 1.169 0.000 . 1 . . . . A 8 ILE HG13 . 34346 1 78 . 1 1 8 8 ILE HG21 H 1 0.245 0.000 . 1 . . . . A 8 ILE HG21 . 34346 1 79 . 1 1 8 8 ILE HG22 H 1 0.245 0.000 . 1 . . . . A 8 ILE HG22 . 34346 1 80 . 1 1 8 8 ILE HG23 H 1 0.245 0.000 . 1 . . . . A 8 ILE HG23 . 34346 1 81 . 1 1 8 8 ILE HD11 H 1 0.245 0.000 . 1 . . . . A 8 ILE HD11 . 34346 1 82 . 1 1 8 8 ILE HD12 H 1 0.245 0.000 . 1 . . . . A 8 ILE HD12 . 34346 1 83 . 1 1 8 8 ILE HD13 H 1 0.245 0.000 . 1 . . . . A 8 ILE HD13 . 34346 1 84 . 1 1 8 8 ILE CA C 13 61.727 0.000 . 1 . . . . A 8 ILE CA . 34346 1 85 . 1 1 8 8 ILE N N 15 122.562 0.000 . 1 . . . . A 8 ILE N . 34346 1 86 . 1 1 9 9 ALA H H 1 7.931 0.000 . 1 . . . . A 9 ALA H . 34346 1 87 . 1 1 9 9 ALA HA H 1 3.410 0.000 . 1 . . . . A 9 ALA HA . 34346 1 88 . 1 1 9 9 ALA HB1 H 1 1.255 0.000 . 1 . . . . A 9 ALA HB1 . 34346 1 89 . 1 1 9 9 ALA HB2 H 1 1.255 0.000 . 1 . . . . A 9 ALA HB2 . 34346 1 90 . 1 1 9 9 ALA HB3 H 1 1.255 0.000 . 1 . . . . A 9 ALA HB3 . 34346 1 91 . 1 1 9 9 ALA CA C 13 51.855 0.000 . 1 . . . . A 9 ALA CA . 34346 1 92 . 1 1 9 9 ALA CB C 13 15.531 0.000 . 1 . . . . A 9 ALA CB . 34346 1 93 . 1 1 9 9 ALA N N 15 120.439 0.000 . 1 . . . . A 9 ALA N . 34346 1 94 . 1 1 10 10 SER H H 1 7.995 0.000 . 1 . . . . A 10 SER H . 34346 1 95 . 1 1 10 10 SER HA H 1 4.084 0.000 . 1 . . . . A 10 SER HA . 34346 1 96 . 1 1 10 10 SER HB2 H 1 3.488 0.000 . 1 . . . . A 10 SER HB2 . 34346 1 97 . 1 1 10 10 SER HB3 H 1 3.488 0.000 . 1 . . . . A 10 SER HB3 . 34346 1 98 . 1 1 10 10 SER CA C 13 58.797 0.000 . 1 . . . . A 10 SER CA . 34346 1 99 . 1 1 10 10 SER CB C 13 60.329 0.000 . 1 . . . . A 10 SER CB . 34346 1 100 . 1 1 10 10 SER N N 15 112.742 0.000 . 1 . . . . A 10 SER N . 34346 1 101 . 1 1 11 11 TYR H H 1 7.722 0.000 . 1 . . . . A 11 TYR H . 34346 1 102 . 1 1 11 11 TYR HA H 1 4.438 0.000 . 1 . . . . A 11 TYR HA . 34346 1 103 . 1 1 11 11 TYR HB2 H 1 3.155 0.000 . 1 . . . . A 11 TYR HB2 . 34346 1 104 . 1 1 11 11 TYR HB3 H 1 2.622 0.000 . 1 . . . . A 11 TYR HB3 . 34346 1 105 . 1 1 11 11 TYR HD1 H 1 6.920 0.000 . 1 . . . . A 11 TYR HD1 . 34346 1 106 . 1 1 11 11 TYR HD2 H 1 6.920 0.000 . 1 . . . . A 11 TYR HD2 . 34346 1 107 . 1 1 11 11 TYR HE1 H 1 6.857 0.000 . 1 . . . . A 11 TYR HE1 . 34346 1 108 . 1 1 11 11 TYR HE2 H 1 6.857 0.000 . 1 . . . . A 11 TYR HE2 . 34346 1 109 . 1 1 11 11 TYR CA C 13 54.614 0.000 . 1 . . . . A 11 TYR CA . 34346 1 110 . 1 1 11 11 TYR N N 15 118.660 0.000 . 1 . . . . A 11 TYR N . 34346 1 111 . 1 1 12 12 ALA H H 1 6.898 0.000 . 1 . . . . A 12 ALA H . 34346 1 112 . 1 1 12 12 ALA HA H 1 4.178 0.000 . 1 . . . . A 12 ALA HA . 34346 1 113 . 1 1 12 12 ALA HB1 H 1 1.544 0.000 . 1 . . . . A 12 ALA HB1 . 34346 1 114 . 1 1 12 12 ALA HB2 H 1 1.544 0.000 . 1 . . . . A 12 ALA HB2 . 34346 1 115 . 1 1 12 12 ALA HB3 H 1 1.544 0.000 . 1 . . . . A 12 ALA HB3 . 34346 1 116 . 1 1 12 12 ALA CA C 13 51.408 0.000 . 1 . . . . A 12 ALA CA . 34346 1 117 . 1 1 12 12 ALA CB C 13 16.654 0.000 . 1 . . . . A 12 ALA CB . 34346 1 118 . 1 1 12 12 ALA N N 15 119.705 0.000 . 1 . . . . A 12 ALA N . 34346 1 119 . 1 1 13 13 GLY H H 1 8.091 0.000 . 1 . . . . A 13 GLY H . 34346 1 120 . 1 1 13 13 GLY HA2 H 1 3.982 0.000 . 1 . . . . A 13 GLY HA2 . 34346 1 121 . 1 1 13 13 GLY HA3 H 1 4.103 0.000 . 1 . . . . A 13 GLY HA3 . 34346 1 122 . 1 1 13 13 GLY CA C 13 43.612 0.000 . 1 . . . . A 13 GLY CA . 34346 1 123 . 1 1 13 13 GLY N N 15 109.694 0.000 . 1 . . . . A 13 GLY N . 34346 1 124 . 1 1 14 14 LEU H H 1 8.180 0.000 . 1 . . . . A 14 LEU H . 34346 1 125 . 1 1 14 14 LEU HA H 1 4.640 0.000 . 1 . . . . A 14 LEU HA . 34346 1 126 . 1 1 14 14 LEU HB2 H 1 1.427 0.000 . 1 . . . . A 14 LEU HB2 . 34346 1 127 . 1 1 14 14 LEU HB3 H 1 2.030 0.000 . 1 . . . . A 14 LEU HB3 . 34346 1 128 . 1 1 14 14 LEU HG H 1 1.492 0.000 . 1 . . . . A 14 LEU HG . 34346 1 129 . 1 1 14 14 LEU HD11 H 1 0.962 0.000 . 1 . . . . A 14 LEU HD11 . 34346 1 130 . 1 1 14 14 LEU HD12 H 1 0.962 0.000 . 1 . . . . A 14 LEU HD12 . 34346 1 131 . 1 1 14 14 LEU HD13 H 1 0.962 0.000 . 1 . . . . A 14 LEU HD13 . 34346 1 132 . 1 1 14 14 LEU HD21 H 1 0.857 0.000 . 1 . . . . A 14 LEU HD21 . 34346 1 133 . 1 1 14 14 LEU HD22 H 1 0.857 0.000 . 1 . . . . A 14 LEU HD22 . 34346 1 134 . 1 1 14 14 LEU HD23 H 1 0.857 0.000 . 1 . . . . A 14 LEU HD23 . 34346 1 135 . 1 1 14 14 LEU CA C 13 50.070 0.000 . 1 . . . . A 14 LEU CA . 34346 1 136 . 1 1 14 14 LEU CB C 13 40.369 0.000 . 1 . . . . A 14 LEU CB . 34346 1 137 . 1 1 14 14 LEU N N 15 120.334 0.000 . 1 . . . . A 14 LEU N . 34346 1 138 . 1 1 15 15 THR H H 1 8.133 0.000 . 1 . . . . A 15 THR H . 34346 1 139 . 1 1 15 15 THR HA H 1 4.963 0.000 . 1 . . . . A 15 THR HA . 34346 1 140 . 1 1 15 15 THR HB H 1 3.941 0.000 . 1 . . . . A 15 THR HB . 34346 1 141 . 1 1 15 15 THR HG21 H 1 0.997 0.000 . 1 . . . . A 15 THR HG21 . 34346 1 142 . 1 1 15 15 THR HG22 H 1 0.997 0.000 . 1 . . . . A 15 THR HG22 . 34346 1 143 . 1 1 15 15 THR HG23 H 1 0.997 0.000 . 1 . . . . A 15 THR HG23 . 34346 1 144 . 1 1 15 15 THR CA C 13 58.565 0.000 . 1 . . . . A 15 THR CA . 34346 1 145 . 1 1 15 15 THR CB C 13 66.449 0.000 . 1 . . . . A 15 THR CB . 34346 1 146 . 1 1 15 15 THR N N 15 114.885 0.000 . 1 . . . . A 15 THR N . 34346 1 147 . 1 1 16 16 VAL H H 1 8.938 0.000 . 1 . . . . A 16 VAL H . 34346 1 148 . 1 1 16 16 VAL HA H 1 4.837 0.000 . 1 . . . . A 16 VAL HA . 34346 1 149 . 1 1 16 16 VAL HB H 1 2.282 0.000 . 1 . . . . A 16 VAL HB . 34346 1 150 . 1 1 16 16 VAL HG11 H 1 0.910 0.000 . 1 . . . . A 16 VAL HG11 . 34346 1 151 . 1 1 16 16 VAL HG12 H 1 0.910 0.000 . 1 . . . . A 16 VAL HG12 . 34346 1 152 . 1 1 16 16 VAL HG13 H 1 0.910 0.000 . 1 . . . . A 16 VAL HG13 . 34346 1 153 . 1 1 16 16 VAL HG21 H 1 0.917 0.000 . 1 . . . . A 16 VAL HG21 . 34346 1 154 . 1 1 16 16 VAL HG22 H 1 0.917 0.000 . 1 . . . . A 16 VAL HG22 . 34346 1 155 . 1 1 16 16 VAL HG23 H 1 0.917 0.000 . 1 . . . . A 16 VAL HG23 . 34346 1 156 . 1 1 16 16 VAL CA C 13 56.162 0.000 . 1 . . . . A 16 VAL CA . 34346 1 157 . 1 1 16 16 VAL CB C 13 32.778 0.000 . 1 . . . . A 16 VAL CB . 34346 1 158 . 1 1 16 16 VAL N N 15 119.245 0.000 . 1 . . . . A 16 VAL N . 34346 1 159 . 1 1 17 17 SER H H 1 8.681 0.000 . 1 . . . . A 17 SER H . 34346 1 160 . 1 1 17 17 SER HA H 1 4.309 0.000 . 1 . . . . A 17 SER HA . 34346 1 161 . 1 1 17 17 SER HB2 H 1 4.099 0.000 . 1 . . . . A 17 SER HB2 . 34346 1 162 . 1 1 17 17 SER HB3 H 1 4.202 0.000 . 1 . . . . A 17 SER HB3 . 34346 1 163 . 1 1 17 17 SER CA C 13 55.174 0.000 . 1 . . . . A 17 SER CA . 34346 1 164 . 1 1 17 17 SER CB C 13 61.779 0.000 . 1 . . . . A 17 SER CB . 34346 1 165 . 1 1 17 17 SER N N 15 116.650 0.000 . 1 . . . . A 17 SER N . 34346 1 166 . 1 1 18 18 ALA H H 1 9.258 0.000 . 1 . . . . A 18 ALA H . 34346 1 167 . 1 1 18 18 ALA HA H 1 4.200 0.000 . 1 . . . . A 18 ALA HA . 34346 1 168 . 1 1 18 18 ALA HB1 H 1 1.581 0.000 . 1 . . . . A 18 ALA HB1 . 34346 1 169 . 1 1 18 18 ALA HB2 H 1 1.581 0.000 . 1 . . . . A 18 ALA HB2 . 34346 1 170 . 1 1 18 18 ALA HB3 H 1 1.581 0.000 . 1 . . . . A 18 ALA HB3 . 34346 1 171 . 1 1 18 18 ALA CA C 13 54.643 0.000 . 1 . . . . A 18 ALA CA . 34346 1 172 . 1 1 18 18 ALA CB C 13 13.149 0.000 . 1 . . . . A 18 ALA CB . 34346 1 173 . 1 1 18 18 ALA N N 15 123.201 0.000 . 1 . . . . A 18 ALA N . 34346 1 174 . 1 1 19 19 PRO HA H 1 4.446 0.000 . 1 . . . . A 19 PRO HA . 34346 1 175 . 1 1 19 19 PRO HB2 H 1 1.831 0.000 . 1 . . . . A 19 PRO HB2 . 34346 1 176 . 1 1 19 19 PRO HB3 H 1 2.373 0.000 . 1 . . . . A 19 PRO HB3 . 34346 1 177 . 1 1 19 19 PRO HG2 H 1 2.017 0.000 . 1 . . . . A 19 PRO HG2 . 34346 1 178 . 1 1 19 19 PRO HG3 H 1 2.127 0.000 . 1 . . . . A 19 PRO HG3 . 34346 1 179 . 1 1 19 19 PRO HD2 H 1 3.848 0.000 . 1 . . . . A 19 PRO HD2 . 34346 1 180 . 1 1 19 19 PRO HD3 H 1 3.908 0.000 . 1 . . . . A 19 PRO HD3 . 34346 1 181 . 1 1 19 19 PRO CA C 13 63.318 0.000 . 1 . . . . A 19 PRO CA . 34346 1 182 . 1 1 19 19 PRO CB C 13 28.742 0.000 . 1 . . . . A 19 PRO CB . 34346 1 183 . 1 1 20 20 VAL H H 1 7.026 0.000 . 1 . . . . A 20 VAL H . 34346 1 184 . 1 1 20 20 VAL HA H 1 3.561 0.000 . 1 . . . . A 20 VAL HA . 34346 1 185 . 1 1 20 20 VAL HB H 1 2.095 0.000 . 1 . . . . A 20 VAL HB . 34346 1 186 . 1 1 20 20 VAL HG11 H 1 0.976 0.000 . 1 . . . . A 20 VAL HG11 . 34346 1 187 . 1 1 20 20 VAL HG12 H 1 0.976 0.000 . 1 . . . . A 20 VAL HG12 . 34346 1 188 . 1 1 20 20 VAL HG13 H 1 0.976 0.000 . 1 . . . . A 20 VAL HG13 . 34346 1 189 . 1 1 20 20 VAL HG21 H 1 0.646 0.000 . 1 . . . . A 20 VAL HG21 . 34346 1 190 . 1 1 20 20 VAL HG22 H 1 0.646 0.000 . 1 . . . . A 20 VAL HG22 . 34346 1 191 . 1 1 20 20 VAL HG23 H 1 0.646 0.000 . 1 . . . . A 20 VAL HG23 . 34346 1 192 . 1 1 20 20 VAL CA C 13 63.987 0.000 . 1 . . . . A 20 VAL CA . 34346 1 193 . 1 1 20 20 VAL CB C 13 29.186 0.000 . 1 . . . . A 20 VAL CB . 34346 1 194 . 1 1 20 20 VAL N N 15 120.535 0.000 . 1 . . . . A 20 VAL N . 34346 1 195 . 1 1 21 21 PHE H H 1 8.835 0.000 . 1 . . . . A 21 PHE H . 34346 1 196 . 1 1 21 21 PHE HA H 1 3.563 0.000 . 1 . . . . A 21 PHE HA . 34346 1 197 . 1 1 21 21 PHE HB2 H 1 3.139 0.000 . 1 . . . . A 21 PHE HB2 . 34346 1 198 . 1 1 21 21 PHE HB3 H 1 2.863 0.000 . 1 . . . . A 21 PHE HB3 . 34346 1 199 . 1 1 21 21 PHE HD1 H 1 6.850 0.000 . 1 . . . . A 21 PHE HD1 . 34346 1 200 . 1 1 21 21 PHE HD2 H 1 6.850 0.000 . 1 . . . . A 21 PHE HD2 . 34346 1 201 . 1 1 21 21 PHE HE1 H 1 7.213 0.000 . 1 . . . . A 21 PHE HE1 . 34346 1 202 . 1 1 21 21 PHE HE2 H 1 7.213 0.000 . 1 . . . . A 21 PHE HE2 . 34346 1 203 . 1 1 21 21 PHE HZ H 1 7.253 0.000 . 1 . . . . A 21 PHE HZ . 34346 1 204 . 1 1 21 21 PHE CB C 13 37.190 0.000 . 1 . . . . A 21 PHE CB . 34346 1 205 . 1 1 21 21 PHE N N 15 120.928 0.000 . 1 . . . . A 21 PHE N . 34346 1 206 . 1 1 22 22 ALA H H 1 8.275 0.000 . 1 . . . . A 22 ALA H . 34346 1 207 . 1 1 22 22 ALA HA H 1 4.047 0.000 . 1 . . . . A 22 ALA HA . 34346 1 208 . 1 1 22 22 ALA HB1 H 1 1.516 0.000 . 1 . . . . A 22 ALA HB1 . 34346 1 209 . 1 1 22 22 ALA HB2 H 1 1.516 0.000 . 1 . . . . A 22 ALA HB2 . 34346 1 210 . 1 1 22 22 ALA HB3 H 1 1.516 0.000 . 1 . . . . A 22 ALA HB3 . 34346 1 211 . 1 1 22 22 ALA CA C 13 52.206 0.000 . 1 . . . . A 22 ALA CA . 34346 1 212 . 1 1 22 22 ALA CB C 13 15.619 0.000 . 1 . . . . A 22 ALA CB . 34346 1 213 . 1 1 22 22 ALA N N 15 117.255 0.000 . 1 . . . . A 22 ALA N . 34346 1 214 . 1 1 23 23 ALA H H 1 7.607 0.000 . 1 . . . . A 23 ALA H . 34346 1 215 . 1 1 23 23 ALA HA H 1 4.121 0.000 . 1 . . . . A 23 ALA HA . 34346 1 216 . 1 1 23 23 ALA HB1 H 1 1.523 0.000 . 1 . . . . A 23 ALA HB1 . 34346 1 217 . 1 1 23 23 ALA HB2 H 1 1.523 0.000 . 1 . . . . A 23 ALA HB2 . 34346 1 218 . 1 1 23 23 ALA HB3 H 1 1.523 0.000 . 1 . . . . A 23 ALA HB3 . 34346 1 219 . 1 1 23 23 ALA CA C 13 52.443 0.000 . 1 . . . . A 23 ALA CA . 34346 1 220 . 1 1 23 23 ALA CB C 13 16.015 0.000 . 1 . . . . A 23 ALA CB . 34346 1 221 . 1 1 23 23 ALA N N 15 121.795 0.000 . 1 . . . . A 23 ALA N . 34346 1 222 . 1 1 24 24 LEU H H 1 8.461 0.000 . 1 . . . . A 24 LEU H . 34346 1 223 . 1 1 24 24 LEU HA H 1 3.994 0.000 . 1 . . . . A 24 LEU HA . 34346 1 224 . 1 1 24 24 LEU HB2 H 1 1.907 0.000 . 1 . . . . A 24 LEU HB2 . 34346 1 225 . 1 1 24 24 LEU HB3 H 1 1.112 0.000 . 1 . . . . A 24 LEU HB3 . 34346 1 226 . 1 1 24 24 LEU HG H 1 1.909 0.000 . 1 . . . . A 24 LEU HG . 34346 1 227 . 1 1 24 24 LEU HD11 H 1 0.173 0.000 . 1 . . . . A 24 LEU HD11 . 34346 1 228 . 1 1 24 24 LEU HD12 H 1 0.173 0.000 . 1 . . . . A 24 LEU HD12 . 34346 1 229 . 1 1 24 24 LEU HD13 H 1 0.173 0.000 . 1 . . . . A 24 LEU HD13 . 34346 1 230 . 1 1 24 24 LEU HD21 H 1 0.708 0.000 . 1 . . . . A 24 LEU HD21 . 34346 1 231 . 1 1 24 24 LEU HD22 H 1 0.708 0.000 . 1 . . . . A 24 LEU HD22 . 34346 1 232 . 1 1 24 24 LEU HD23 H 1 0.708 0.000 . 1 . . . . A 24 LEU HD23 . 34346 1 233 . 1 1 24 24 LEU CA C 13 55.174 0.000 . 1 . . . . A 24 LEU CA . 34346 1 234 . 1 1 24 24 LEU CB C 13 40.257 0.000 . 1 . . . . A 24 LEU CB . 34346 1 235 . 1 1 24 24 LEU N N 15 118.581 0.000 . 1 . . . . A 24 LEU N . 34346 1 236 . 1 1 25 25 VAL H H 1 8.505 0.000 . 1 . . . . A 25 VAL H . 34346 1 237 . 1 1 25 25 VAL HA H 1 3.092 0.000 . 1 . . . . A 25 VAL HA . 34346 1 238 . 1 1 25 25 VAL HB H 1 1.968 0.000 . 1 . . . . A 25 VAL HB . 34346 1 239 . 1 1 25 25 VAL HG11 H 1 0.639 0.000 . 1 . . . . A 25 VAL HG11 . 34346 1 240 . 1 1 25 25 VAL HG12 H 1 0.639 0.000 . 1 . . . . A 25 VAL HG12 . 34346 1 241 . 1 1 25 25 VAL HG13 H 1 0.639 0.000 . 1 . . . . A 25 VAL HG13 . 34346 1 242 . 1 1 25 25 VAL HG21 H 1 0.861 0.000 . 1 . . . . A 25 VAL HG21 . 34346 1 243 . 1 1 25 25 VAL HG22 H 1 0.861 0.000 . 1 . . . . A 25 VAL HG22 . 34346 1 244 . 1 1 25 25 VAL HG23 H 1 0.861 0.000 . 1 . . . . A 25 VAL HG23 . 34346 1 245 . 1 1 25 25 VAL CA C 13 64.274 0.000 . 1 . . . . A 25 VAL CA . 34346 1 246 . 1 1 25 25 VAL CB C 13 28.684 0.000 . 1 . . . . A 25 VAL CB . 34346 1 247 . 1 1 25 25 VAL N N 15 120.867 0.000 . 1 . . . . A 25 VAL N . 34346 1 248 . 1 1 26 26 THR H H 1 7.774 0.000 . 1 . . . . A 26 THR H . 34346 1 249 . 1 1 26 26 THR HA H 1 3.816 0.000 . 1 . . . . A 26 THR HA . 34346 1 250 . 1 1 26 26 THR HB H 1 4.294 0.000 . 1 . . . . A 26 THR HB . 34346 1 251 . 1 1 26 26 THR HG21 H 1 1.210 0.000 . 1 . . . . A 26 THR HG21 . 34346 1 252 . 1 1 26 26 THR HG22 H 1 1.210 0.000 . 1 . . . . A 26 THR HG22 . 34346 1 253 . 1 1 26 26 THR HG23 H 1 1.210 0.000 . 1 . . . . A 26 THR HG23 . 34346 1 254 . 1 1 26 26 THR CA C 13 64.158 0.000 . 1 . . . . A 26 THR CA . 34346 1 255 . 1 1 26 26 THR CB C 13 66.294 0.000 . 1 . . . . A 26 THR CB . 34346 1 256 . 1 1 26 26 THR N N 15 116.766 0.000 . 1 . . . . A 26 THR N . 34346 1 257 . 1 1 27 27 VAL H H 1 7.426 0.000 . 1 . . . . A 27 VAL H . 34346 1 258 . 1 1 27 27 VAL HA H 1 3.601 0.000 . 1 . . . . A 27 VAL HA . 34346 1 259 . 1 1 27 27 VAL HB H 1 1.466 0.000 . 1 . . . . A 27 VAL HB . 34346 1 260 . 1 1 27 27 VAL HG11 H 1 0.833 0.000 . 1 . . . . A 27 VAL HG11 . 34346 1 261 . 1 1 27 27 VAL HG12 H 1 0.833 0.000 . 1 . . . . A 27 VAL HG12 . 34346 1 262 . 1 1 27 27 VAL HG13 H 1 0.833 0.000 . 1 . . . . A 27 VAL HG13 . 34346 1 263 . 1 1 27 27 VAL HG21 H 1 -0.006 0.000 . 1 . . . . A 27 VAL HG21 . 34346 1 264 . 1 1 27 27 VAL HG22 H 1 -0.006 0.000 . 1 . . . . A 27 VAL HG22 . 34346 1 265 . 1 1 27 27 VAL HG23 H 1 -0.006 0.000 . 1 . . . . A 27 VAL HG23 . 34346 1 266 . 1 1 27 27 VAL CA C 13 63.210 0.000 . 1 . . . . A 27 VAL CA . 34346 1 267 . 1 1 27 27 VAL CB C 13 30.654 0.000 . 1 . . . . A 27 VAL CB . 34346 1 268 . 1 1 27 27 VAL N N 15 119.069 0.000 . 1 . . . . A 27 VAL N . 34346 1 269 . 1 1 28 28 TYR H H 1 8.595 0.000 . 1 . . . . A 28 TYR H . 34346 1 270 . 1 1 28 28 TYR HA H 1 4.560 0.000 . 1 . . . . A 28 TYR HA . 34346 1 271 . 1 1 28 28 TYR HB2 H 1 2.650 0.000 . 1 . . . . A 28 TYR HB2 . 34346 1 272 . 1 1 28 28 TYR HB3 H 1 3.083 0.000 . 1 . . . . A 28 TYR HB3 . 34346 1 273 . 1 1 28 28 TYR HD1 H 1 7.242 0.000 . 1 . . . . A 28 TYR HD1 . 34346 1 274 . 1 1 28 28 TYR HD2 H 1 7.242 0.000 . 1 . . . . A 28 TYR HD2 . 34346 1 275 . 1 1 28 28 TYR HE1 H 1 6.813 0.000 . 1 . . . . A 28 TYR HE1 . 34346 1 276 . 1 1 28 28 TYR HE2 H 1 6.813 0.000 . 1 . . . . A 28 TYR HE2 . 34346 1 277 . 1 1 28 28 TYR CA C 13 56.991 0.000 . 1 . . . . A 28 TYR CA . 34346 1 278 . 1 1 28 28 TYR CB C 13 37.780 0.000 . 1 . . . . A 28 TYR CB . 34346 1 279 . 1 1 28 28 TYR N N 15 115.363 0.000 . 1 . . . . A 28 TYR N . 34346 1 280 . 1 1 29 29 GLY H H 1 7.975 0.000 . 1 . . . . A 29 GLY H . 34346 1 281 . 1 1 29 29 GLY HA2 H 1 3.967 0.000 . 1 . . . . A 29 GLY HA2 . 34346 1 282 . 1 1 29 29 GLY HA3 H 1 4.479 0.000 . 1 . . . . A 29 GLY HA3 . 34346 1 283 . 1 1 29 29 GLY CA C 13 41.715 0.000 . 1 . . . . A 29 GLY CA . 34346 1 284 . 1 1 29 29 GLY N N 15 109.777 0.000 . 1 . . . . A 29 GLY N . 34346 1 285 . 1 1 30 30 ALA H H 1 8.605 0.000 . 1 . . . . A 30 ALA H . 34346 1 286 . 1 1 30 30 ALA HA H 1 3.906 0.000 . 1 . . . . A 30 ALA HA . 34346 1 287 . 1 1 30 30 ALA HB1 H 1 1.458 0.000 . 1 . . . . A 30 ALA HB1 . 34346 1 288 . 1 1 30 30 ALA HB2 H 1 1.458 0.000 . 1 . . . . A 30 ALA HB2 . 34346 1 289 . 1 1 30 30 ALA HB3 H 1 1.458 0.000 . 1 . . . . A 30 ALA HB3 . 34346 1 290 . 1 1 30 30 ALA CA C 13 52.983 0.000 . 1 . . . . A 30 ALA CA . 34346 1 291 . 1 1 30 30 ALA CB C 13 15.941 0.000 . 1 . . . . A 30 ALA CB . 34346 1 292 . 1 1 30 30 ALA N N 15 120.884 0.000 . 1 . . . . A 30 ALA N . 34346 1 293 . 1 1 31 31 TYR H H 1 8.527 0.000 . 1 . . . . A 31 TYR H . 34346 1 294 . 1 1 31 31 TYR HA H 1 4.290 0.000 . 1 . . . . A 31 TYR HA . 34346 1 295 . 1 1 31 31 TYR HB2 H 1 3.157 0.000 . 1 . . . . A 31 TYR HB2 . 34346 1 296 . 1 1 31 31 TYR HB3 H 1 2.978 0.000 . 1 . . . . A 31 TYR HB3 . 34346 1 297 . 1 1 31 31 TYR HD1 H 1 7.112 0.000 . 1 . . . . A 31 TYR HD1 . 34346 1 298 . 1 1 31 31 TYR HD2 H 1 7.112 0.000 . 1 . . . . A 31 TYR HD2 . 34346 1 299 . 1 1 31 31 TYR HE1 H 1 6.831 0.000 . 1 . . . . A 31 TYR HE1 . 34346 1 300 . 1 1 31 31 TYR HE2 H 1 6.831 0.000 . 1 . . . . A 31 TYR HE2 . 34346 1 301 . 1 1 31 31 TYR CA C 13 58.523 0.000 . 1 . . . . A 31 TYR CA . 34346 1 302 . 1 1 31 31 TYR CB C 13 34.862 0.000 . 1 . . . . A 31 TYR CB . 34346 1 303 . 1 1 31 31 TYR N N 15 118.429 0.000 . 1 . . . . A 31 TYR N . 34346 1 304 . 1 1 32 32 ALA H H 1 8.105 0.000 . 1 . . . . A 32 ALA H . 34346 1 305 . 1 1 32 32 ALA HA H 1 3.965 0.000 . 1 . . . . A 32 ALA HA . 34346 1 306 . 1 1 32 32 ALA HB1 H 1 1.452 0.000 . 1 . . . . A 32 ALA HB1 . 34346 1 307 . 1 1 32 32 ALA HB2 H 1 1.452 0.000 . 1 . . . . A 32 ALA HB2 . 34346 1 308 . 1 1 32 32 ALA HB3 H 1 1.452 0.000 . 1 . . . . A 32 ALA HB3 . 34346 1 309 . 1 1 32 32 ALA CA C 13 52.364 0.000 . 1 . . . . A 32 ALA CA . 34346 1 310 . 1 1 32 32 ALA CB C 13 15.948 0.000 . 1 . . . . A 32 ALA CB . 34346 1 311 . 1 1 32 32 ALA N N 15 121.986 0.000 . 1 . . . . A 32 ALA N . 34346 1 312 . 1 1 33 33 LEU H H 1 7.007 0.000 . 1 . . . . A 33 LEU H . 34346 1 313 . 1 1 33 33 LEU HA H 1 3.899 0.000 . 1 . . . . A 33 LEU HA . 34346 1 314 . 1 1 33 33 LEU HB2 H 1 1.689 0.000 . 1 . . . . A 33 LEU HB2 . 34346 1 315 . 1 1 33 33 LEU HB3 H 1 1.688 0.000 . 1 . . . . A 33 LEU HB3 . 34346 1 316 . 1 1 33 33 LEU HG H 1 1.457 0.000 . 1 . . . . A 33 LEU HG . 34346 1 317 . 1 1 33 33 LEU HD11 H 1 0.339 0.000 . 1 . . . . A 33 LEU HD11 . 34346 1 318 . 1 1 33 33 LEU HD12 H 1 0.339 0.000 . 1 . . . . A 33 LEU HD12 . 34346 1 319 . 1 1 33 33 LEU HD13 H 1 0.339 0.000 . 1 . . . . A 33 LEU HD13 . 34346 1 320 . 1 1 33 33 LEU HD21 H 1 0.446 0.000 . 1 . . . . A 33 LEU HD21 . 34346 1 321 . 1 1 33 33 LEU HD22 H 1 0.446 0.000 . 1 . . . . A 33 LEU HD22 . 34346 1 322 . 1 1 33 33 LEU HD23 H 1 0.446 0.000 . 1 . . . . A 33 LEU HD23 . 34346 1 323 . 1 1 33 33 LEU CA C 13 56.752 0.000 . 1 . . . . A 33 LEU CA . 34346 1 324 . 1 1 33 33 LEU CB C 13 37.435 0.000 . 1 . . . . A 33 LEU CB . 34346 1 325 . 1 1 33 33 LEU N N 15 116.427 0.000 . 1 . . . . A 33 LEU N . 34346 1 326 . 1 1 34 34 TYR H H 1 7.492 0.000 . 1 . . . . A 34 TYR H . 34346 1 327 . 1 1 34 34 TYR HA H 1 4.434 0.000 . 1 . . . . A 34 TYR HA . 34346 1 328 . 1 1 34 34 TYR HB2 H 1 3.160 0.000 . 1 . . . . A 34 TYR HB2 . 34346 1 329 . 1 1 34 34 TYR HB3 H 1 3.161 0.000 . 1 . . . . A 34 TYR HB3 . 34346 1 330 . 1 1 34 34 TYR HD1 H 1 7.025 0.000 . 1 . . . . A 34 TYR HD1 . 34346 1 331 . 1 1 34 34 TYR HD2 H 1 7.025 0.000 . 1 . . . . A 34 TYR HD2 . 34346 1 332 . 1 1 34 34 TYR HE1 H 1 6.829 0.000 . 1 . . . . A 34 TYR HE1 . 34346 1 333 . 1 1 34 34 TYR HE2 H 1 6.829 0.000 . 1 . . . . A 34 TYR HE2 . 34346 1 334 . 1 1 34 34 TYR CA C 13 57.866 0.000 . 1 . . . . A 34 TYR CA . 34346 1 335 . 1 1 34 34 TYR CB C 13 34.861 0.000 . 1 . . . . A 34 TYR CB . 34346 1 336 . 1 1 34 34 TYR N N 15 118.800 0.000 . 1 . . . . A 34 TYR N . 34346 1 337 . 1 1 35 35 ARG H H 1 8.281 0.000 . 1 . . . . A 35 ARG H . 34346 1 338 . 1 1 35 35 ARG HA H 1 3.649 0.000 . 1 . . . . A 35 ARG HA . 34346 1 339 . 1 1 35 35 ARG HB2 H 1 1.664 0.000 . 1 . . . . A 35 ARG HB2 . 34346 1 340 . 1 1 35 35 ARG HB3 H 1 1.552 0.000 . 1 . . . . A 35 ARG HB3 . 34346 1 341 . 1 1 35 35 ARG HG2 H 1 1.326 0.000 . 1 . . . . A 35 ARG HG2 . 34346 1 342 . 1 1 35 35 ARG HG3 H 1 1.138 0.000 . 1 . . . . A 35 ARG HG3 . 34346 1 343 . 1 1 35 35 ARG HD2 H 1 2.852 0.000 . 1 . . . . A 35 ARG HD2 . 34346 1 344 . 1 1 35 35 ARG HD3 H 1 2.937 0.000 . 1 . . . . A 35 ARG HD3 . 34346 1 345 . 1 1 35 35 ARG HE H 1 6.969 0.000 . 1 . . . . A 35 ARG HE . 34346 1 346 . 1 1 35 35 ARG CA C 13 56.071 0.000 . 1 . . . . A 35 ARG CA . 34346 1 347 . 1 1 35 35 ARG CB C 13 28.043 0.000 . 1 . . . . A 35 ARG CB . 34346 1 348 . 1 1 35 35 ARG N N 15 121.573 0.000 . 1 . . . . A 35 ARG N . 34346 1 349 . 1 1 36 36 TYR H H 1 7.552 0.000 . 1 . . . . A 36 TYR H . 34346 1 350 . 1 1 36 36 TYR HA H 1 4.391 0.000 . 1 . . . . A 36 TYR HA . 34346 1 351 . 1 1 36 36 TYR HB2 H 1 3.158 0.000 . 1 . . . . A 36 TYR HB2 . 34346 1 352 . 1 1 36 36 TYR HB3 H 1 2.524 0.000 . 1 . . . . A 36 TYR HB3 . 34346 1 353 . 1 1 36 36 TYR HD1 H 1 7.221 0.000 . 1 . . . . A 36 TYR HD1 . 34346 1 354 . 1 1 36 36 TYR HD2 H 1 7.221 0.000 . 1 . . . . A 36 TYR HD2 . 34346 1 355 . 1 1 36 36 TYR HE1 H 1 6.711 0.000 . 1 . . . . A 36 TYR HE1 . 34346 1 356 . 1 1 36 36 TYR HE2 H 1 6.711 0.000 . 1 . . . . A 36 TYR HE2 . 34346 1 357 . 1 1 36 36 TYR CA C 13 56.530 0.000 . 1 . . . . A 36 TYR CA . 34346 1 358 . 1 1 36 36 TYR CB C 13 35.869 0.000 . 1 . . . . A 36 TYR CB . 34346 1 359 . 1 1 36 36 TYR N N 15 114.901 0.000 . 1 . . . . A 36 TYR N . 34346 1 360 . 1 1 37 37 ASN H H 1 7.961 0.000 . 1 . . . . A 37 ASN H . 34346 1 361 . 1 1 37 37 ASN HA H 1 4.284 0.000 . 1 . . . . A 37 ASN HA . 34346 1 362 . 1 1 37 37 ASN HB2 H 1 3.121 0.000 . 1 . . . . A 37 ASN HB2 . 34346 1 363 . 1 1 37 37 ASN HB3 H 1 2.547 0.000 . 1 . . . . A 37 ASN HB3 . 34346 1 364 . 1 1 37 37 ASN HD21 H 1 7.566 0.000 . 1 . . . . A 37 ASN HD21 . 34346 1 365 . 1 1 37 37 ASN HD22 H 1 6.714 0.000 . 1 . . . . A 37 ASN HD22 . 34346 1 366 . 1 1 37 37 ASN CA C 13 51.526 0.000 . 1 . . . . A 37 ASN CA . 34346 1 367 . 1 1 37 37 ASN CB C 13 34.275 0.000 . 1 . . . . A 37 ASN CB . 34346 1 368 . 1 1 37 37 ASN N N 15 119.464 0.000 . 1 . . . . A 37 ASN N . 34346 1 369 . 1 1 38 38 ILE H H 1 8.138 0.000 . 1 . . . . A 38 ILE H . 34346 1 370 . 1 1 38 38 ILE HA H 1 4.645 0.000 . 1 . . . . A 38 ILE HA . 34346 1 371 . 1 1 38 38 ILE HB H 1 1.524 0.000 . 1 . . . . A 38 ILE HB . 34346 1 372 . 1 1 38 38 ILE HG12 H 1 1.208 0.000 . 1 . . . . A 38 ILE HG12 . 34346 1 373 . 1 1 38 38 ILE HG13 H 1 1.516 0.000 . 1 . . . . A 38 ILE HG13 . 34346 1 374 . 1 1 38 38 ILE HG21 H 1 0.842 0.000 . 1 . . . . A 38 ILE HG21 . 34346 1 375 . 1 1 38 38 ILE HG22 H 1 0.842 0.000 . 1 . . . . A 38 ILE HG22 . 34346 1 376 . 1 1 38 38 ILE HG23 H 1 0.842 0.000 . 1 . . . . A 38 ILE HG23 . 34346 1 377 . 1 1 38 38 ILE HD11 H 1 0.728 0.000 . 1 . . . . A 38 ILE HD11 . 34346 1 378 . 1 1 38 38 ILE HD12 H 1 0.728 0.000 . 1 . . . . A 38 ILE HD12 . 34346 1 379 . 1 1 38 38 ILE HD13 H 1 0.728 0.000 . 1 . . . . A 38 ILE HD13 . 34346 1 380 . 1 1 38 38 ILE CA C 13 58.875 0.000 . 1 . . . . A 38 ILE CA . 34346 1 381 . 1 1 38 38 ILE CB C 13 36.268 0.000 . 1 . . . . A 38 ILE CB . 34346 1 382 . 1 1 38 38 ILE N N 15 120.465 0.000 . 1 . . . . A 38 ILE N . 34346 1 383 . 1 1 39 39 ARG H H 1 8.372 0.000 . 1 . . . . A 39 ARG H . 34346 1 384 . 1 1 39 39 ARG HA H 1 4.824 0.000 . 1 . . . . A 39 ARG HA . 34346 1 385 . 1 1 39 39 ARG HB2 H 1 1.676 0.000 . 1 . . . . A 39 ARG HB2 . 34346 1 386 . 1 1 39 39 ARG HB3 H 1 1.796 0.000 . 1 . . . . A 39 ARG HB3 . 34346 1 387 . 1 1 39 39 ARG HG2 H 1 1.481 0.000 . 1 . . . . A 39 ARG HG2 . 34346 1 388 . 1 1 39 39 ARG HG3 H 1 1.570 0.000 . 1 . . . . A 39 ARG HG3 . 34346 1 389 . 1 1 39 39 ARG HD2 H 1 3.110 0.000 . 1 . . . . A 39 ARG HD2 . 34346 1 390 . 1 1 39 39 ARG HD3 H 1 3.073 0.000 . 1 . . . . A 39 ARG HD3 . 34346 1 391 . 1 1 39 39 ARG HE H 1 6.964 0.000 . 1 . . . . A 39 ARG HE . 34346 1 392 . 1 1 39 39 ARG CB C 13 31.093 0.000 . 1 . . . . A 39 ARG CB . 34346 1 393 . 1 1 39 39 ARG N N 15 116.205 0.000 . 1 . . . . A 39 ARG N . 34346 1 394 . 1 1 40 40 ARG H H 1 8.209 0.000 . 1 . . . . A 40 ARG H . 34346 1 395 . 1 1 40 40 ARG HA H 1 4.339 0.000 . 1 . . . . A 40 ARG HA . 34346 1 396 . 1 1 40 40 ARG HB2 H 1 0.249 0.000 . 1 . . . . A 40 ARG HB2 . 34346 1 397 . 1 1 40 40 ARG HB3 H 1 1.173 0.000 . 1 . . . . A 40 ARG HB3 . 34346 1 398 . 1 1 40 40 ARG HG2 H 1 1.239 0.000 . 1 . . . . A 40 ARG HG2 . 34346 1 399 . 1 1 40 40 ARG HG3 H 1 0.869 0.000 . 1 . . . . A 40 ARG HG3 . 34346 1 400 . 1 1 40 40 ARG HD2 H 1 2.785 0.000 . 1 . . . . A 40 ARG HD2 . 34346 1 401 . 1 1 40 40 ARG HD3 H 1 2.634 0.000 . 1 . . . . A 40 ARG HD3 . 34346 1 402 . 1 1 40 40 ARG HE H 1 7.103 0.000 . 1 . . . . A 40 ARG HE . 34346 1 403 . 1 1 40 40 ARG CA C 13 52.291 0.000 . 1 . . . . A 40 ARG CA . 34346 1 404 . 1 1 40 40 ARG CB C 13 28.476 0.000 . 1 . . . . A 40 ARG CB . 34346 1 405 . 1 1 40 40 ARG N N 15 121.315 0.000 . 1 . . . . A 40 ARG N . 34346 1 406 . 1 1 41 41 ARG H H 1 8.643 0.000 . 1 . . . . A 41 ARG H . 34346 1 407 . 1 1 41 41 ARG HA H 1 3.942 0.000 . 1 . . . . A 41 ARG HA . 34346 1 408 . 1 1 41 41 ARG HB2 H 1 1.521 0.000 . 1 . . . . A 41 ARG HB2 . 34346 1 409 . 1 1 41 41 ARG HB3 H 1 1.523 0.000 . 1 . . . . A 41 ARG HB3 . 34346 1 410 . 1 1 41 41 ARG HG2 H 1 1.659 0.000 . 1 . . . . A 41 ARG HG2 . 34346 1 411 . 1 1 41 41 ARG HG3 H 1 1.659 0.000 . 1 . . . . A 41 ARG HG3 . 34346 1 412 . 1 1 41 41 ARG HD2 H 1 3.131 0.000 . 1 . . . . A 41 ARG HD2 . 34346 1 413 . 1 1 41 41 ARG HD3 H 1 3.130 0.000 . 1 . . . . A 41 ARG HD3 . 34346 1 414 . 1 1 41 41 ARG HE H 1 7.118 0.000 . 1 . . . . A 41 ARG HE . 34346 1 415 . 1 1 41 41 ARG CA C 13 54.313 0.000 . 1 . . . . A 41 ARG CA . 34346 1 416 . 1 1 41 41 ARG CB C 13 28.053 0.000 . 1 . . . . A 41 ARG CB . 34346 1 417 . 1 1 41 41 ARG N N 15 126.657 0.000 . 1 . . . . A 41 ARG N . 34346 1 418 . 1 1 42 42 GLU H H 1 8.602 0.000 . 1 . . . . A 42 GLU H . 34346 1 419 . 1 1 42 42 GLU HA H 1 4.314 0.000 . 1 . . . . A 42 GLU HA . 34346 1 420 . 1 1 42 42 GLU HB2 H 1 2.032 0.000 . 1 . . . . A 42 GLU HB2 . 34346 1 421 . 1 1 42 42 GLU HB3 H 1 1.855 0.000 . 1 . . . . A 42 GLU HB3 . 34346 1 422 . 1 1 42 42 GLU HG2 H 1 2.281 0.000 . 1 . . . . A 42 GLU HG2 . 34346 1 423 . 1 1 42 42 GLU HG3 H 1 2.282 0.000 . 1 . . . . A 42 GLU HG3 . 34346 1 424 . 1 1 42 42 GLU CA C 13 53.422 0.000 . 1 . . . . A 42 GLU CA . 34346 1 425 . 1 1 42 42 GLU CB C 13 27.726 0.000 . 1 . . . . A 42 GLU CB . 34346 1 426 . 1 1 42 42 GLU N N 15 125.257 0.000 . 1 . . . . A 42 GLU N . 34346 1 427 . 1 1 43 43 ASN H H 1 8.567 0.000 . 1 . . . . A 43 ASN H . 34346 1 428 . 1 1 43 43 ASN HA H 1 4.664 0.000 . 1 . . . . A 43 ASN HA . 34346 1 429 . 1 1 43 43 ASN HB2 H 1 2.736 0.000 . 1 . . . . A 43 ASN HB2 . 34346 1 430 . 1 1 43 43 ASN HB3 H 1 2.736 0.000 . 1 . . . . A 43 ASN HB3 . 34346 1 431 . 1 1 43 43 ASN HD21 H 1 7.589 0.000 . 1 . . . . A 43 ASN HD21 . 34346 1 432 . 1 1 43 43 ASN HD22 H 1 6.918 0.000 . 1 . . . . A 43 ASN HD22 . 34346 1 433 . 1 1 43 43 ASN CA C 13 56.243 0.000 . 1 . . . . A 43 ASN CA . 34346 1 434 . 1 1 43 43 ASN CB C 13 36.306 0.000 . 1 . . . . A 43 ASN CB . 34346 1 435 . 1 1 43 43 ASN N N 15 120.164 0.000 . 1 . . . . A 43 ASN N . 34346 1 436 . 1 1 44 44 SER H H 1 8.269 0.000 . 1 . . . . A 44 SER H . 34346 1 437 . 1 1 44 44 SER HA H 1 4.377 0.000 . 1 . . . . A 44 SER HA . 34346 1 438 . 1 1 44 44 SER HB2 H 1 3.786 0.000 . 1 . . . . A 44 SER HB2 . 34346 1 439 . 1 1 44 44 SER HB3 H 1 3.811 0.000 . 1 . . . . A 44 SER HB3 . 34346 1 440 . 1 1 44 44 SER CA C 13 55.876 0.000 . 1 . . . . A 44 SER CA . 34346 1 441 . 1 1 44 44 SER CB C 13 61.094 0.000 . 1 . . . . A 44 SER CB . 34346 1 442 . 1 1 44 44 SER N N 15 115.915 0.000 . 1 . . . . A 44 SER N . 34346 1 443 . 1 1 45 45 TYR H H 1 8.165 0.000 . 1 . . . . A 45 TYR H . 34346 1 444 . 1 1 45 45 TYR HA H 1 4.529 0.000 . 1 . . . . A 45 TYR HA . 34346 1 445 . 1 1 45 45 TYR HB2 H 1 2.965 0.000 . 1 . . . . A 45 TYR HB2 . 34346 1 446 . 1 1 45 45 TYR HB3 H 1 3.024 0.000 . 1 . . . . A 45 TYR HB3 . 34346 1 447 . 1 1 45 45 TYR HD1 H 1 7.089 0.000 . 1 . . . . A 45 TYR HD1 . 34346 1 448 . 1 1 45 45 TYR HD2 H 1 7.089 0.000 . 1 . . . . A 45 TYR HD2 . 34346 1 449 . 1 1 45 45 TYR HE1 H 1 6.806 0.000 . 1 . . . . A 45 TYR HE1 . 34346 1 450 . 1 1 45 45 TYR HE2 H 1 6.806 0.000 . 1 . . . . A 45 TYR HE2 . 34346 1 451 . 1 1 45 45 TYR CA C 13 55.532 0.000 . 1 . . . . A 45 TYR CA . 34346 1 452 . 1 1 45 45 TYR CB C 13 35.976 0.000 . 1 . . . . A 45 TYR CB . 34346 1 453 . 1 1 45 45 TYR N N 15 122.072 0.000 . 1 . . . . A 45 TYR N . 34346 1 454 . 1 1 46 46 GLN H H 1 8.142 0.000 . 1 . . . . A 46 GLN H . 34346 1 455 . 1 1 46 46 GLN HA H 1 4.239 0.000 . 1 . . . . A 46 GLN HA . 34346 1 456 . 1 1 46 46 GLN HB2 H 1 2.012 0.000 . 1 . . . . A 46 GLN HB2 . 34346 1 457 . 1 1 46 46 GLN HB3 H 1 1.906 0.000 . 1 . . . . A 46 GLN HB3 . 34346 1 458 . 1 1 46 46 GLN HG2 H 1 2.272 0.000 . 1 . . . . A 46 GLN HG2 . 34346 1 459 . 1 1 46 46 GLN HG3 H 1 2.272 0.000 . 1 . . . . A 46 GLN HG3 . 34346 1 460 . 1 1 46 46 GLN HE21 H 1 6.856 0.000 . 1 . . . . A 46 GLN HE21 . 34346 1 461 . 1 1 46 46 GLN HE22 H 1 7.489 0.000 . 1 . . . . A 46 GLN HE22 . 34346 1 462 . 1 1 46 46 GLN CA C 13 53.164 0.000 . 1 . . . . A 46 GLN CA . 34346 1 463 . 1 1 46 46 GLN CB C 13 27.026 0.000 . 1 . . . . A 46 GLN CB . 34346 1 464 . 1 1 46 46 GLN N N 15 122.042 0.000 . 1 . . . . A 46 GLN N . 34346 1 465 . 1 1 47 47 ARG H H 1 8.262 0.000 . 1 . . . . A 47 ARG H . 34346 1 466 . 1 1 47 47 ARG HA H 1 4.267 0.000 . 1 . . . . A 47 ARG HA . 34346 1 467 . 1 1 47 47 ARG HB2 H 1 1.753 0.000 . 1 . . . . A 47 ARG HB2 . 34346 1 468 . 1 1 47 47 ARG HB3 H 1 1.828 0.000 . 1 . . . . A 47 ARG HB3 . 34346 1 469 . 1 1 47 47 ARG HG2 H 1 1.629 0.000 . 1 . . . . A 47 ARG HG2 . 34346 1 470 . 1 1 47 47 ARG HG3 H 1 1.603 0.000 . 1 . . . . A 47 ARG HG3 . 34346 1 471 . 1 1 47 47 ARG HD2 H 1 3.203 0.000 . 1 . . . . A 47 ARG HD2 . 34346 1 472 . 1 1 47 47 ARG HD3 H 1 3.203 0.000 . 1 . . . . A 47 ARG HD3 . 34346 1 473 . 1 1 47 47 ARG HE H 1 7.223 0.000 . 1 . . . . A 47 ARG HE . 34346 1 474 . 1 1 47 47 ARG CA C 13 53.712 0.000 . 1 . . . . A 47 ARG CA . 34346 1 475 . 1 1 47 47 ARG CB C 13 28.126 0.000 . 1 . . . . A 47 ARG CB . 34346 1 476 . 1 1 47 47 ARG N N 15 122.630 0.000 . 1 . . . . A 47 ARG N . 34346 1 477 . 1 1 48 48 ILE H H 1 8.157 0.000 . 1 . . . . A 48 ILE H . 34346 1 478 . 1 1 48 48 ILE HA H 1 4.148 0.000 . 1 . . . . A 48 ILE HA . 34346 1 479 . 1 1 48 48 ILE HB H 1 1.848 0.000 . 1 . . . . A 48 ILE HB . 34346 1 480 . 1 1 48 48 ILE HG12 H 1 1.475 0.000 . 1 . . . . A 48 ILE HG12 . 34346 1 481 . 1 1 48 48 ILE HG13 H 1 1.189 0.000 . 1 . . . . A 48 ILE HG13 . 34346 1 482 . 1 1 48 48 ILE HG21 H 1 0.891 0.000 . 1 . . . . A 48 ILE HG21 . 34346 1 483 . 1 1 48 48 ILE HG22 H 1 0.891 0.000 . 1 . . . . A 48 ILE HG22 . 34346 1 484 . 1 1 48 48 ILE HG23 H 1 0.891 0.000 . 1 . . . . A 48 ILE HG23 . 34346 1 485 . 1 1 48 48 ILE HD11 H 1 0.841 0.000 . 1 . . . . A 48 ILE HD11 . 34346 1 486 . 1 1 48 48 ILE HD12 H 1 0.841 0.000 . 1 . . . . A 48 ILE HD12 . 34346 1 487 . 1 1 48 48 ILE HD13 H 1 0.841 0.000 . 1 . . . . A 48 ILE HD13 . 34346 1 488 . 1 1 48 48 ILE CA C 13 58.541 0.000 . 1 . . . . A 48 ILE CA . 34346 1 489 . 1 1 48 48 ILE CB C 13 36.098 0.000 . 1 . . . . A 48 ILE CB . 34346 1 490 . 1 1 48 48 ILE N N 15 122.060 0.000 . 1 . . . . A 48 ILE N . 34346 1 491 . 1 1 49 49 ARG H H 1 8.453 0.000 . 1 . . . . A 49 ARG H . 34346 1 492 . 1 1 49 49 ARG HA H 1 4.377 0.000 . 1 . . . . A 49 ARG HA . 34346 1 493 . 1 1 49 49 ARG HB2 H 1 1.786 0.000 . 1 . . . . A 49 ARG HB2 . 34346 1 494 . 1 1 49 49 ARG HB3 H 1 1.883 0.000 . 1 . . . . A 49 ARG HB3 . 34346 1 495 . 1 1 49 49 ARG HG2 H 1 1.607 0.000 . 1 . . . . A 49 ARG HG2 . 34346 1 496 . 1 1 49 49 ARG HG3 H 1 1.657 0.000 . 1 . . . . A 49 ARG HG3 . 34346 1 497 . 1 1 49 49 ARG HD2 H 1 3.203 0.000 . 1 . . . . A 49 ARG HD2 . 34346 1 498 . 1 1 49 49 ARG HD3 H 1 3.203 0.000 . 1 . . . . A 49 ARG HD3 . 34346 1 499 . 1 1 49 49 ARG HE H 1 7.353 0.000 . 1 . . . . A 49 ARG HE . 34346 1 500 . 1 1 49 49 ARG CA C 13 53.615 0.000 . 1 . . . . A 49 ARG CA . 34346 1 501 . 1 1 49 49 ARG CB C 13 28.310 0.000 . 1 . . . . A 49 ARG CB . 34346 1 502 . 1 1 49 49 ARG N N 15 125.428 0.000 . 1 . . . . A 49 ARG N . 34346 1 503 . 1 1 50 50 SER H H 1 8.396 0.000 . 1 . . . . A 50 SER H . 34346 1 504 . 1 1 50 50 SER HA H 1 4.443 0.000 . 1 . . . . A 50 SER HA . 34346 1 505 . 1 1 50 50 SER HB2 H 1 3.855 0.000 . 1 . . . . A 50 SER HB2 . 34346 1 506 . 1 1 50 50 SER HB3 H 1 3.801 0.000 . 1 . . . . A 50 SER HB3 . 34346 1 507 . 1 1 50 50 SER CA C 13 55.656 0.000 . 1 . . . . A 50 SER CA . 34346 1 508 . 1 1 50 50 SER CB C 13 61.162 0.000 . 1 . . . . A 50 SER CB . 34346 1 509 . 1 1 50 50 SER N N 15 117.471 0.000 . 1 . . . . A 50 SER N . 34346 1 510 . 1 1 51 51 ASP H H 1 8.471 0.000 . 1 . . . . A 51 ASP H . 34346 1 511 . 1 1 51 51 ASP HA H 1 4.657 0.000 . 1 . . . . A 51 ASP HA . 34346 1 512 . 1 1 51 51 ASP HB2 H 1 2.702 0.000 . 1 . . . . A 51 ASP HB2 . 34346 1 513 . 1 1 51 51 ASP HB3 H 1 2.841 0.000 . 1 . . . . A 51 ASP HB3 . 34346 1 514 . 1 1 51 51 ASP CA C 13 51.430 0.000 . 1 . . . . A 51 ASP CA . 34346 1 515 . 1 1 51 51 ASP CB C 13 38.042 0.000 . 1 . . . . A 51 ASP CB . 34346 1 516 . 1 1 51 51 ASP N N 15 122.489 0.000 . 1 . . . . A 51 ASP N . 34346 1 517 . 1 1 52 52 HIS H H 1 8.473 0.000 . 1 . . . . A 52 HIS H . 34346 1 518 . 1 1 52 52 HIS HA H 1 4.392 0.000 . 1 . . . . A 52 HIS HA . 34346 1 519 . 1 1 52 52 HIS HB2 H 1 3.245 0.000 . 1 . . . . A 52 HIS HB2 . 34346 1 520 . 1 1 52 52 HIS HB3 H 1 3.179 0.000 . 1 . . . . A 52 HIS HB3 . 34346 1 521 . 1 1 52 52 HIS HD1 H 1 8.554 0.000 . 1 . . . . A 52 HIS HD1 . 34346 1 522 . 1 1 52 52 HIS HD2 H 1 7.308 0.000 . 1 . . . . A 52 HIS HD2 . 34346 1 523 . 1 1 52 52 HIS CA C 13 54.889 0.000 . 1 . . . . A 52 HIS CA . 34346 1 524 . 1 1 52 52 HIS CB C 13 25.867 0.000 . 1 . . . . A 52 HIS CB . 34346 1 525 . 1 1 52 52 HIS N N 15 120.414 0.000 . 1 . . . . A 52 HIS N . 34346 1 526 . 1 1 53 53 ASP H H 1 8.098 0.000 . 1 . . . . A 53 ASP H . 34346 1 527 . 1 1 53 53 ASP HA H 1 4.426 0.000 . 1 . . . . A 53 ASP HA . 34346 1 528 . 1 1 53 53 ASP HB2 H 1 2.428 0.000 . 1 . . . . A 53 ASP HB2 . 34346 1 529 . 1 1 53 53 ASP HB3 H 1 1.395 0.000 . 1 . . . . A 53 ASP HB3 . 34346 1 530 . 1 1 53 53 ASP CA C 13 52.558 0.000 . 1 . . . . A 53 ASP CA . 34346 1 531 . 1 1 53 53 ASP CB C 13 37.967 0.000 . 1 . . . . A 53 ASP CB . 34346 1 532 . 1 1 53 53 ASP N N 15 117.731 0.000 . 1 . . . . A 53 ASP N . 34346 1 533 . 1 1 54 54 SER H H 1 7.428 0.000 . 1 . . . . A 54 SER H . 34346 1 534 . 1 1 54 54 SER HA H 1 4.479 0.000 . 1 . . . . A 54 SER HA . 34346 1 535 . 1 1 54 54 SER HB2 H 1 3.973 0.000 . 1 . . . . A 54 SER HB2 . 34346 1 536 . 1 1 54 54 SER HB3 H 1 4.391 0.000 . 1 . . . . A 54 SER HB3 . 34346 1 537 . 1 1 54 54 SER CA C 13 54.481 0.000 . 1 . . . . A 54 SER CA . 34346 1 538 . 1 1 54 54 SER CB C 13 60.020 0.000 . 1 . . . . A 54 SER CB . 34346 1 539 . 1 1 54 54 SER N N 15 112.108 0.000 . 1 . . . . A 54 SER N . 34346 1 540 . 1 1 55 55 HIS H H 1 6.667 0.000 . 1 . . . . A 55 HIS H . 34346 1 541 . 1 1 55 55 HIS HA H 1 4.215 0.000 . 1 . . . . A 55 HIS HA . 34346 1 542 . 1 1 55 55 HIS HB2 H 1 3.366 0.000 . 1 . . . . A 55 HIS HB2 . 34346 1 543 . 1 1 55 55 HIS HB3 H 1 3.038 0.000 . 1 . . . . A 55 HIS HB3 . 34346 1 544 . 1 1 55 55 HIS HD1 H 1 8.221 0.000 . 1 . . . . A 55 HIS HD1 . 34346 1 545 . 1 1 55 55 HIS HD2 H 1 7.352 0.000 . 1 . . . . A 55 HIS HD2 . 34346 1 546 . 1 1 55 55 HIS CA C 13 52.524 0.000 . 1 . . . . A 55 HIS CA . 34346 1 547 . 1 1 55 55 HIS CB C 13 26.565 0.000 . 1 . . . . A 55 HIS CB . 34346 1 548 . 1 1 55 55 HIS N N 15 120.282 0.000 . 1 . . . . A 55 HIS N . 34346 1 549 . 1 1 56 56 SER H H 1 8.443 0.000 . 1 . . . . A 56 SER H . 34346 1 550 . 1 1 56 56 SER HA H 1 4.218 0.000 . 1 . . . . A 56 SER HA . 34346 1 551 . 1 1 56 56 SER HB2 H 1 4.068 0.000 . 1 . . . . A 56 SER HB2 . 34346 1 552 . 1 1 56 56 SER HB3 H 1 4.014 0.000 . 1 . . . . A 56 SER HB3 . 34346 1 553 . 1 1 56 56 SER CA C 13 55.707 0.000 . 1 . . . . A 56 SER CA . 34346 1 554 . 1 1 56 56 SER CB C 13 62.748 0.000 . 1 . . . . A 56 SER CB . 34346 1 555 . 1 1 56 56 SER N N 15 114.888 0.000 . 1 . . . . A 56 SER N . 34346 1 556 . 1 1 57 57 CYS H H 1 7.856 0.000 . 1 . . . . A 57 CYS H . 34346 1 557 . 1 1 57 57 CYS HA H 1 4.827 0.000 . 1 . . . . A 57 CYS HA . 34346 1 558 . 1 1 57 57 CYS HB2 H 1 3.583 0.000 . 1 . . . . A 57 CYS HB2 . 34346 1 559 . 1 1 57 57 CYS HB3 H 1 2.744 0.000 . 1 . . . . A 57 CYS HB3 . 34346 1 560 . 1 1 57 57 CYS CA C 13 52.906 0.000 . 1 . . . . A 57 CYS CA . 34346 1 561 . 1 1 57 57 CYS CB C 13 48.517 0.000 . 1 . . . . A 57 CYS CB . 34346 1 562 . 1 1 57 57 CYS N N 15 113.972 0.000 . 1 . . . . A 57 CYS N . 34346 1 563 . 1 1 58 58 ALA H H 1 9.236 0.000 . 1 . . . . A 58 ALA H . 34346 1 564 . 1 1 58 58 ALA HA H 1 3.838 0.000 . 1 . . . . A 58 ALA HA . 34346 1 565 . 1 1 58 58 ALA HB1 H 1 1.286 0.000 . 1 . . . . A 58 ALA HB1 . 34346 1 566 . 1 1 58 58 ALA HB2 H 1 1.286 0.000 . 1 . . . . A 58 ALA HB2 . 34346 1 567 . 1 1 58 58 ALA HB3 H 1 1.286 0.000 . 1 . . . . A 58 ALA HB3 . 34346 1 568 . 1 1 58 58 ALA CA C 13 49.730 0.000 . 1 . . . . A 58 ALA CA . 34346 1 569 . 1 1 58 58 ALA CB C 13 14.491 0.000 . 1 . . . . A 58 ALA CB . 34346 1 570 . 1 1 58 58 ALA N N 15 120.337 0.000 . 1 . . . . A 58 ALA N . 34346 1 571 . 1 1 59 59 ASN H H 1 8.729 0.000 . 1 . . . . A 59 ASN H . 34346 1 572 . 1 1 59 59 ASN HA H 1 4.216 0.000 . 1 . . . . A 59 ASN HA . 34346 1 573 . 1 1 59 59 ASN HB2 H 1 2.638 0.000 . 1 . . . . A 59 ASN HB2 . 34346 1 574 . 1 1 59 59 ASN HB3 H 1 3.027 0.000 . 1 . . . . A 59 ASN HB3 . 34346 1 575 . 1 1 59 59 ASN HD21 H 1 7.494 0.000 . 1 . . . . A 59 ASN HD21 . 34346 1 576 . 1 1 59 59 ASN HD22 H 1 6.896 0.000 . 1 . . . . A 59 ASN HD22 . 34346 1 577 . 1 1 59 59 ASN CA C 13 50.876 0.000 . 1 . . . . A 59 ASN CA . 34346 1 578 . 1 1 59 59 ASN CB C 13 34.174 0.000 . 1 . . . . A 59 ASN CB . 34346 1 579 . 1 1 59 59 ASN N N 15 118.374 0.000 . 1 . . . . A 59 ASN N . 34346 1 580 . 1 1 60 60 ASN H H 1 8.364 0.000 . 1 . . . . A 60 ASN H . 34346 1 581 . 1 1 60 60 ASN HA H 1 4.220 0.000 . 1 . . . . A 60 ASN HA . 34346 1 582 . 1 1 60 60 ASN HB2 H 1 3.198 0.000 . 1 . . . . A 60 ASN HB2 . 34346 1 583 . 1 1 60 60 ASN HB3 H 1 3.004 0.000 . 1 . . . . A 60 ASN HB3 . 34346 1 584 . 1 1 60 60 ASN HD21 H 1 7.582 0.000 . 1 . . . . A 60 ASN HD21 . 34346 1 585 . 1 1 60 60 ASN HD22 H 1 6.921 0.000 . 1 . . . . A 60 ASN HD22 . 34346 1 586 . 1 1 60 60 ASN CA C 13 51.708 0.000 . 1 . . . . A 60 ASN CA . 34346 1 587 . 1 1 60 60 ASN CB C 13 34.939 0.000 . 1 . . . . A 60 ASN CB . 34346 1 588 . 1 1 60 60 ASN N N 15 110.338 0.000 . 1 . . . . A 60 ASN N . 34346 1 589 . 1 1 61 61 ARG H H 1 7.731 0.000 . 1 . . . . A 61 ARG H . 34346 1 590 . 1 1 61 61 ARG HA H 1 4.625 0.000 . 1 . . . . A 61 ARG HA . 34346 1 591 . 1 1 61 61 ARG HB2 H 1 1.946 0.000 . 1 . . . . A 61 ARG HB2 . 34346 1 592 . 1 1 61 61 ARG HB3 H 1 2.118 0.000 . 1 . . . . A 61 ARG HB3 . 34346 1 593 . 1 1 61 61 ARG HG2 H 1 1.770 0.000 . 1 . . . . A 61 ARG HG2 . 34346 1 594 . 1 1 61 61 ARG HG3 H 1 1.859 0.000 . 1 . . . . A 61 ARG HG3 . 34346 1 595 . 1 1 61 61 ARG HD2 H 1 3.325 0.000 . 1 . . . . A 61 ARG HD2 . 34346 1 596 . 1 1 61 61 ARG HD3 H 1 3.195 0.000 . 1 . . . . A 61 ARG HD3 . 34346 1 597 . 1 1 61 61 ARG HE H 1 7.136 0.000 . 1 . . . . A 61 ARG HE . 34346 1 598 . 1 1 61 61 ARG CA C 13 53.683 0.000 . 1 . . . . A 61 ARG CA . 34346 1 599 . 1 1 61 61 ARG CB C 13 28.450 0.000 . 1 . . . . A 61 ARG CB . 34346 1 600 . 1 1 61 61 ARG N N 15 116.057 0.000 . 1 . . . . A 61 ARG N . 34346 1 601 . 1 1 62 62 GLY H H 1 8.211 0.000 . 1 . . . . A 62 GLY H . 34346 1 602 . 1 1 62 62 GLY HA2 H 1 4.809 0.000 . 1 . . . . A 62 GLY HA2 . 34346 1 603 . 1 1 62 62 GLY HA3 H 1 3.413 0.000 . 1 . . . . A 62 GLY HA3 . 34346 1 604 . 1 1 62 62 GLY CA C 13 42.078 0.000 . 1 . . . . A 62 GLY CA . 34346 1 605 . 1 1 62 62 GLY N N 15 106.112 0.000 . 1 . . . . A 62 GLY N . 34346 1 606 . 1 1 63 63 TRP H H 1 9.030 0.000 . 1 . . . . A 63 TRP H . 34346 1 607 . 1 1 63 63 TRP HA H 1 4.561 0.000 . 1 . . . . A 63 TRP HA . 34346 1 608 . 1 1 63 63 TRP HB2 H 1 2.767 0.000 . 1 . . . . A 63 TRP HB2 . 34346 1 609 . 1 1 63 63 TRP HB3 H 1 2.935 0.000 . 1 . . . . A 63 TRP HB3 . 34346 1 610 . 1 1 63 63 TRP HD1 H 1 6.930 0.000 . 1 . . . . A 63 TRP HD1 . 34346 1 611 . 1 1 63 63 TRP HE1 H 1 9.587 0.000 . 1 . . . . A 63 TRP HE1 . 34346 1 612 . 1 1 63 63 TRP HE3 H 1 7.383 0.000 . 1 . . . . A 63 TRP HE3 . 34346 1 613 . 1 1 63 63 TRP HZ2 H 1 7.577 0.000 . 1 . . . . A 63 TRP HZ2 . 34346 1 614 . 1 1 63 63 TRP HZ3 H 1 7.287 0.000 . 1 . . . . A 63 TRP HZ3 . 34346 1 615 . 1 1 63 63 TRP HH2 H 1 7.201 0.000 . 1 . . . . A 63 TRP HH2 . 34346 1 616 . 1 1 63 63 TRP CA C 13 54.372 0.000 . 1 . . . . A 63 TRP CA . 34346 1 617 . 1 1 63 63 TRP CB C 13 30.656 0.000 . 1 . . . . A 63 TRP CB . 34346 1 618 . 1 1 63 63 TRP N N 15 123.282 0.000 . 1 . . . . A 63 TRP N . 34346 1 619 . 1 1 64 64 CYS H H 1 7.955 0.000 . 1 . . . . A 64 CYS H . 34346 1 620 . 1 1 64 64 CYS HA H 1 5.621 0.000 . 1 . . . . A 64 CYS HA . 34346 1 621 . 1 1 64 64 CYS HB2 H 1 2.801 0.000 . 1 . . . . A 64 CYS HB2 . 34346 1 622 . 1 1 64 64 CYS HB3 H 1 3.058 0.000 . 1 . . . . A 64 CYS HB3 . 34346 1 623 . 1 1 64 64 CYS CA C 13 50.485 0.000 . 1 . . . . A 64 CYS CA . 34346 1 624 . 1 1 64 64 CYS CB C 13 34.704 0.000 . 1 . . . . A 64 CYS CB . 34346 1 625 . 1 1 64 64 CYS N N 15 126.307 0.000 . 1 . . . . A 64 CYS N . 34346 1 626 . 1 1 65 65 ARG H H 1 9.375 0.000 . 1 . . . . A 65 ARG H . 34346 1 627 . 1 1 65 65 ARG HA H 1 4.611 0.000 . 1 . . . . A 65 ARG HA . 34346 1 628 . 1 1 65 65 ARG HB2 H 1 1.395 0.000 . 1 . . . . A 65 ARG HB2 . 34346 1 629 . 1 1 65 65 ARG HB3 H 1 1.221 0.000 . 1 . . . . A 65 ARG HB3 . 34346 1 630 . 1 1 65 65 ARG HG2 H 1 1.720 0.000 . 1 . . . . A 65 ARG HG2 . 34346 1 631 . 1 1 65 65 ARG HG3 H 1 1.720 0.000 . 1 . . . . A 65 ARG HG3 . 34346 1 632 . 1 1 65 65 ARG HD2 H 1 2.428 0.000 . 1 . . . . A 65 ARG HD2 . 34346 1 633 . 1 1 65 65 ARG HD3 H 1 2.428 0.000 . 1 . . . . A 65 ARG HD3 . 34346 1 634 . 1 1 65 65 ARG HE H 1 8.732 0.000 . 1 . . . . A 65 ARG HE . 34346 1 635 . 1 1 65 65 ARG CA C 13 50.550 0.000 . 1 . . . . A 65 ARG CA . 34346 1 636 . 1 1 65 65 ARG CB C 13 30.800 0.000 . 1 . . . . A 65 ARG CB . 34346 1 637 . 1 1 65 65 ARG N N 15 122.366 0.000 . 1 . . . . A 65 ARG N . 34346 1 638 . 1 1 66 66 PRO HA H 1 3.794 0.000 . 1 . . . . A 66 PRO HA . 34346 1 639 . 1 1 66 66 PRO HB2 H 1 2.063 0.000 . 1 . . . . A 66 PRO HB2 . 34346 1 640 . 1 1 66 66 PRO HB3 H 1 1.854 0.000 . 1 . . . . A 66 PRO HB3 . 34346 1 641 . 1 1 66 66 PRO HG2 H 1 1.596 0.000 . 1 . . . . A 66 PRO HG2 . 34346 1 642 . 1 1 66 66 PRO HG3 H 1 1.964 0.000 . 1 . . . . A 66 PRO HG3 . 34346 1 643 . 1 1 66 66 PRO HD2 H 1 2.454 0.000 . 1 . . . . A 66 PRO HD2 . 34346 1 644 . 1 1 66 66 PRO HD3 H 1 3.432 0.000 . 1 . . . . A 66 PRO HD3 . 34346 1 645 . 1 1 66 66 PRO CA C 13 62.302 0.000 . 1 . . . . A 66 PRO CA . 34346 1 646 . 1 1 66 66 PRO CB C 13 28.333 0.000 . 1 . . . . A 66 PRO CB . 34346 1 647 . 1 1 67 67 THR H H 1 6.393 0.000 . 1 . . . . A 67 THR H . 34346 1 648 . 1 1 67 67 THR HA H 1 4.032 0.000 . 1 . . . . A 67 THR HA . 34346 1 649 . 1 1 67 67 THR HB H 1 3.792 0.000 . 1 . . . . A 67 THR HB . 34346 1 650 . 1 1 67 67 THR HG21 H 1 1.157 0.000 . 1 . . . . A 67 THR HG21 . 34346 1 651 . 1 1 67 67 THR HG22 H 1 1.157 0.000 . 1 . . . . A 67 THR HG22 . 34346 1 652 . 1 1 67 67 THR HG23 H 1 1.157 0.000 . 1 . . . . A 67 THR HG23 . 34346 1 653 . 1 1 67 67 THR CA C 13 58.048 0.000 . 1 . . . . A 67 THR CA . 34346 1 654 . 1 1 67 67 THR CB C 13 68.929 0.000 . 1 . . . . A 67 THR CB . 34346 1 655 . 1 1 67 67 THR N N 15 107.125 0.000 . 1 . . . . A 67 THR N . 34346 1 656 . 1 1 68 68 CYS H H 1 8.630 0.000 . 1 . . . . A 68 CYS H . 34346 1 657 . 1 1 68 68 CYS HA H 1 4.656 0.000 . 1 . . . . A 68 CYS HA . 34346 1 658 . 1 1 68 68 CYS HB2 H 1 2.480 0.000 . 1 . . . . A 68 CYS HB2 . 34346 1 659 . 1 1 68 68 CYS HB3 H 1 3.175 0.000 . 1 . . . . A 68 CYS HB3 . 34346 1 660 . 1 1 68 68 CYS CA C 13 50.752 0.000 . 1 . . . . A 68 CYS CA . 34346 1 661 . 1 1 68 68 CYS CB C 13 31.566 0.000 . 1 . . . . A 68 CYS CB . 34346 1 662 . 1 1 68 68 CYS N N 15 122.062 0.000 . 1 . . . . A 68 CYS N . 34346 1 663 . 1 1 69 69 PHE H H 1 8.681 0.000 . 1 . . . . A 69 PHE H . 34346 1 664 . 1 1 69 69 PHE HA H 1 4.900 0.000 . 1 . . . . A 69 PHE HA . 34346 1 665 . 1 1 69 69 PHE HB2 H 1 3.488 0.000 . 1 . . . . A 69 PHE HB2 . 34346 1 666 . 1 1 69 69 PHE HB3 H 1 2.564 0.000 . 1 . . . . A 69 PHE HB3 . 34346 1 667 . 1 1 69 69 PHE HD1 H 1 7.093 0.000 . 1 . . . . A 69 PHE HD1 . 34346 1 668 . 1 1 69 69 PHE HD2 H 1 7.093 0.000 . 1 . . . . A 69 PHE HD2 . 34346 1 669 . 1 1 69 69 PHE HE1 H 1 7.243 0.000 . 1 . . . . A 69 PHE HE1 . 34346 1 670 . 1 1 69 69 PHE HE2 H 1 7.243 0.000 . 1 . . . . A 69 PHE HE2 . 34346 1 671 . 1 1 69 69 PHE HZ H 1 7.179 0.000 . 1 . . . . A 69 PHE HZ . 34346 1 672 . 1 1 69 69 PHE CA C 13 52.087 0.000 . 1 . . . . A 69 PHE CA . 34346 1 673 . 1 1 69 69 PHE CB C 13 35.972 0.000 . 1 . . . . A 69 PHE CB . 34346 1 674 . 1 1 69 69 PHE N N 15 121.237 0.000 . 1 . . . . A 69 PHE N . 34346 1 675 . 1 1 70 70 SER H H 1 8.665 0.000 . 1 . . . . A 70 SER H . 34346 1 676 . 1 1 70 70 SER HA H 1 4.184 0.000 . 1 . . . . A 70 SER HA . 34346 1 677 . 1 1 70 70 SER HB2 H 1 3.802 0.000 . 1 . . . . A 70 SER HB2 . 34346 1 678 . 1 1 70 70 SER HB3 H 1 3.802 0.000 . 1 . . . . A 70 SER HB3 . 34346 1 679 . 1 1 70 70 SER CA C 13 58.572 0.000 . 1 . . . . A 70 SER CA . 34346 1 680 . 1 1 70 70 SER CB C 13 60.389 0.000 . 1 . . . . A 70 SER CB . 34346 1 681 . 1 1 70 70 SER N N 15 114.525 0.000 . 1 . . . . A 70 SER N . 34346 1 682 . 1 1 71 71 HIS H H 1 8.372 0.000 . 1 . . . . A 71 HIS H . 34346 1 683 . 1 1 71 71 HIS HA H 1 4.823 0.000 . 1 . . . . A 71 HIS HA . 34346 1 684 . 1 1 71 71 HIS HB2 H 1 3.420 0.000 . 1 . . . . A 71 HIS HB2 . 34346 1 685 . 1 1 71 71 HIS HB3 H 1 3.490 0.000 . 1 . . . . A 71 HIS HB3 . 34346 1 686 . 1 1 71 71 HIS HD2 H 1 7.260 0.000 . 1 . . . . A 71 HIS HD2 . 34346 1 687 . 1 1 71 71 HIS HE1 H 1 8.469 0.000 . 1 . . . . A 71 HIS HE1 . 34346 1 688 . 1 1 71 71 HIS CA C 13 52.906 0.000 . 1 . . . . A 71 HIS CA . 34346 1 689 . 1 1 71 71 HIS CB C 13 24.666 0.000 . 1 . . . . A 71 HIS CB . 34346 1 690 . 1 1 71 71 HIS N N 15 125.202 0.000 . 1 . . . . A 71 HIS N . 34346 1 691 . 1 1 72 72 GLU H H 1 7.668 0.000 . 1 . . . . A 72 GLU H . 34346 1 692 . 1 1 72 72 GLU HA H 1 5.208 0.000 . 1 . . . . A 72 GLU HA . 34346 1 693 . 1 1 72 72 GLU HB2 H 1 1.586 0.000 . 1 . . . . A 72 GLU HB2 . 34346 1 694 . 1 1 72 72 GLU HB3 H 1 2.242 0.000 . 1 . . . . A 72 GLU HB3 . 34346 1 695 . 1 1 72 72 GLU HG2 H 1 1.839 0.000 . 1 . . . . A 72 GLU HG2 . 34346 1 696 . 1 1 72 72 GLU HG3 H 1 2.090 0.000 . 1 . . . . A 72 GLU HG3 . 34346 1 697 . 1 1 72 72 GLU CA C 13 52.049 0.000 . 1 . . . . A 72 GLU CA . 34346 1 698 . 1 1 72 72 GLU CB C 13 31.389 0.000 . 1 . . . . A 72 GLU CB . 34346 1 699 . 1 1 72 72 GLU N N 15 118.579 0.000 . 1 . . . . A 72 GLU N . 34346 1 700 . 1 1 73 73 TYR H H 1 9.159 0.000 . 1 . . . . A 73 TYR H . 34346 1 701 . 1 1 73 73 TYR HA H 1 5.027 0.000 . 1 . . . . A 73 TYR HA . 34346 1 702 . 1 1 73 73 TYR HB2 H 1 3.093 0.000 . 1 . . . . A 73 TYR HB2 . 34346 1 703 . 1 1 73 73 TYR HB3 H 1 2.854 0.000 . 1 . . . . A 73 TYR HB3 . 34346 1 704 . 1 1 73 73 TYR HD1 H 1 6.822 0.000 . 1 . . . . A 73 TYR HD1 . 34346 1 705 . 1 1 73 73 TYR HD2 H 1 6.822 0.000 . 1 . . . . A 73 TYR HD2 . 34346 1 706 . 1 1 73 73 TYR HE1 H 1 6.584 0.000 . 1 . . . . A 73 TYR HE1 . 34346 1 707 . 1 1 73 73 TYR HE2 H 1 6.584 0.000 . 1 . . . . A 73 TYR HE2 . 34346 1 708 . 1 1 73 73 TYR CA C 13 52.463 0.000 . 1 . . . . A 73 TYR CA . 34346 1 709 . 1 1 73 73 TYR CB C 13 38.763 0.000 . 1 . . . . A 73 TYR CB . 34346 1 710 . 1 1 73 73 TYR N N 15 117.895 0.000 . 1 . . . . A 73 TYR N . 34346 1 711 . 1 1 74 74 THR H H 1 8.420 0.000 . 1 . . . . A 74 THR H . 34346 1 712 . 1 1 74 74 THR HA H 1 4.203 0.000 . 1 . . . . A 74 THR HA . 34346 1 713 . 1 1 74 74 THR HB H 1 3.522 0.000 . 1 . . . . A 74 THR HB . 34346 1 714 . 1 1 74 74 THR HG21 H 1 -0.182 0.000 . 1 . . . . A 74 THR HG21 . 34346 1 715 . 1 1 74 74 THR HG22 H 1 -0.182 0.000 . 1 . . . . A 74 THR HG22 . 34346 1 716 . 1 1 74 74 THR HG23 H 1 -0.182 0.000 . 1 . . . . A 74 THR HG23 . 34346 1 717 . 1 1 74 74 THR CA C 13 60.082 0.000 . 1 . . . . A 74 THR CA . 34346 1 718 . 1 1 74 74 THR CB C 13 66.548 0.000 . 1 . . . . A 74 THR CB . 34346 1 719 . 1 1 74 74 THR N N 15 116.775 0.000 . 1 . . . . A 74 THR N . 34346 1 720 . 1 1 75 75 ASP H H 1 9.025 0.000 . 1 . . . . A 75 ASP H . 34346 1 721 . 1 1 75 75 ASP HA H 1 4.795 0.000 . 1 . . . . A 75 ASP HA . 34346 1 722 . 1 1 75 75 ASP HB2 H 1 2.015 0.000 . 1 . . . . A 75 ASP HB2 . 34346 1 723 . 1 1 75 75 ASP HB3 H 1 2.484 0.000 . 1 . . . . A 75 ASP HB3 . 34346 1 724 . 1 1 75 75 ASP CB C 13 37.757 0.000 . 1 . . . . A 75 ASP CB . 34346 1 725 . 1 1 75 75 ASP N N 15 128.814 0.000 . 1 . . . . A 75 ASP N . 34346 1 726 . 1 1 76 76 TRP H H 1 7.467 0.000 . 1 . . . . A 76 TRP H . 34346 1 727 . 1 1 76 76 TRP HA H 1 4.126 0.000 . 1 . . . . A 76 TRP HA . 34346 1 728 . 1 1 76 76 TRP HB2 H 1 3.328 0.000 . 1 . . . . A 76 TRP HB2 . 34346 1 729 . 1 1 76 76 TRP HB3 H 1 2.895 0.000 . 1 . . . . A 76 TRP HB3 . 34346 1 730 . 1 1 76 76 TRP HD1 H 1 7.384 0.000 . 1 . . . . A 76 TRP HD1 . 34346 1 731 . 1 1 76 76 TRP HE1 H 1 10.206 0.000 . 1 . . . . A 76 TRP HE1 . 34346 1 732 . 1 1 76 76 TRP HE3 H 1 7.538 0.000 . 1 . . . . A 76 TRP HE3 . 34346 1 733 . 1 1 76 76 TRP HZ2 H 1 7.508 0.000 . 1 . . . . A 76 TRP HZ2 . 34346 1 734 . 1 1 76 76 TRP HZ3 H 1 7.094 0.000 . 1 . . . . A 76 TRP HZ3 . 34346 1 735 . 1 1 76 76 TRP HH2 H 1 7.185 0.000 . 1 . . . . A 76 TRP HH2 . 34346 1 736 . 1 1 76 76 TRP CA C 13 56.737 0.000 . 1 . . . . A 76 TRP CA . 34346 1 737 . 1 1 76 76 TRP CB C 13 26.734 0.000 . 1 . . . . A 76 TRP CB . 34346 1 738 . 1 1 76 76 TRP N N 15 123.122 0.000 . 1 . . . . A 76 TRP N . 34346 1 739 . 1 1 77 77 PHE H H 1 8.220 0.000 . 1 . . . . A 77 PHE H . 34346 1 740 . 1 1 77 77 PHE HA H 1 4.432 0.000 . 1 . . . . A 77 PHE HA . 34346 1 741 . 1 1 77 77 PHE HB2 H 1 3.161 0.000 . 1 . . . . A 77 PHE HB2 . 34346 1 742 . 1 1 77 77 PHE HB3 H 1 3.163 0.000 . 1 . . . . A 77 PHE HB3 . 34346 1 743 . 1 1 77 77 PHE HD1 H 1 7.348 0.000 . 1 . . . . A 77 PHE HD1 . 34346 1 744 . 1 1 77 77 PHE HD2 H 1 7.348 0.000 . 1 . . . . A 77 PHE HD2 . 34346 1 745 . 1 1 77 77 PHE HE1 H 1 7.429 0.000 . 1 . . . . A 77 PHE HE1 . 34346 1 746 . 1 1 77 77 PHE HE2 H 1 7.429 0.000 . 1 . . . . A 77 PHE HE2 . 34346 1 747 . 1 1 77 77 PHE HZ H 1 7.429 0.000 . 1 . . . . A 77 PHE HZ . 34346 1 748 . 1 1 77 77 PHE CA C 13 57.273 0.000 . 1 . . . . A 77 PHE CA . 34346 1 749 . 1 1 77 77 PHE CB C 13 36.393 0.000 . 1 . . . . A 77 PHE CB . 34346 1 750 . 1 1 77 77 PHE N N 15 117.785 0.000 . 1 . . . . A 77 PHE N . 34346 1 751 . 1 1 78 78 ASN H H 1 7.625 0.000 . 1 . . . . A 78 ASN H . 34346 1 752 . 1 1 78 78 ASN HA H 1 5.090 0.000 . 1 . . . . A 78 ASN HA . 34346 1 753 . 1 1 78 78 ASN HB2 H 1 2.275 0.000 . 1 . . . . A 78 ASN HB2 . 34346 1 754 . 1 1 78 78 ASN HB3 H 1 3.185 0.000 . 1 . . . . A 78 ASN HB3 . 34346 1 755 . 1 1 78 78 ASN HD21 H 1 9.199 0.000 . 1 . . . . A 78 ASN HD21 . 34346 1 756 . 1 1 78 78 ASN HD22 H 1 7.094 0.000 . 1 . . . . A 78 ASN HD22 . 34346 1 757 . 1 1 78 78 ASN CA C 13 50.747 0.000 . 1 . . . . A 78 ASN CA . 34346 1 758 . 1 1 78 78 ASN CB C 13 38.442 0.000 . 1 . . . . A 78 ASN CB . 34346 1 759 . 1 1 78 78 ASN N N 15 115.848 0.000 . 1 . . . . A 78 ASN N . 34346 1 760 . 1 1 78 78 ASN ND2 N 15 119.166 0.000 . 1 . . . . A 78 ASN ND2 . 34346 1 761 . 1 1 79 79 ASN H H 1 7.468 0.000 . 1 . . . . A 79 ASN H . 34346 1 762 . 1 1 79 79 ASN HA H 1 4.284 0.000 . 1 . . . . A 79 ASN HA . 34346 1 763 . 1 1 79 79 ASN HB2 H 1 2.894 0.000 . 1 . . . . A 79 ASN HB2 . 34346 1 764 . 1 1 79 79 ASN HB3 H 1 2.958 0.000 . 1 . . . . A 79 ASN HB3 . 34346 1 765 . 1 1 79 79 ASN HD21 H 1 5.628 0.000 . 1 . . . . A 79 ASN HD21 . 34346 1 766 . 1 1 79 79 ASN HD22 H 1 7.798 0.000 . 1 . . . . A 79 ASN HD22 . 34346 1 767 . 1 1 79 79 ASN CB C 13 36.589 0.000 . 1 . . . . A 79 ASN CB . 34346 1 768 . 1 1 79 79 ASN N N 15 116.996 0.000 . 1 . . . . A 79 ASN N . 34346 1 769 . 1 1 80 80 ASP H H 1 8.556 0.000 . 1 . . . . A 80 ASP H . 34346 1 770 . 1 1 80 80 ASP HA H 1 4.372 0.000 . 1 . . . . A 80 ASP HA . 34346 1 771 . 1 1 80 80 ASP HB2 H 1 2.804 0.000 . 1 . . . . A 80 ASP HB2 . 34346 1 772 . 1 1 80 80 ASP HB3 H 1 2.804 0.000 . 1 . . . . A 80 ASP HB3 . 34346 1 773 . 1 1 80 80 ASP CA C 13 54.267 0.000 . 1 . . . . A 80 ASP CA . 34346 1 774 . 1 1 80 80 ASP CB C 13 36.368 0.000 . 1 . . . . A 80 ASP CB . 34346 1 775 . 1 1 80 80 ASP N N 15 119.032 0.000 . 1 . . . . A 80 ASP N . 34346 1 776 . 1 1 81 81 VAL H H 1 7.317 0.000 . 1 . . . . A 81 VAL H . 34346 1 777 . 1 1 81 81 VAL HA H 1 4.343 0.000 . 1 . . . . A 81 VAL HA . 34346 1 778 . 1 1 81 81 VAL HB H 1 2.427 0.000 . 1 . . . . A 81 VAL HB . 34346 1 779 . 1 1 81 81 VAL HG11 H 1 1.016 0.000 . 1 . . . . A 81 VAL HG11 . 34346 1 780 . 1 1 81 81 VAL HG12 H 1 1.016 0.000 . 1 . . . . A 81 VAL HG12 . 34346 1 781 . 1 1 81 81 VAL HG13 H 1 1.016 0.000 . 1 . . . . A 81 VAL HG13 . 34346 1 782 . 1 1 81 81 VAL HG21 H 1 1.068 0.000 . 1 . . . . A 81 VAL HG21 . 34346 1 783 . 1 1 81 81 VAL HG22 H 1 1.068 0.000 . 1 . . . . A 81 VAL HG22 . 34346 1 784 . 1 1 81 81 VAL HG23 H 1 1.068 0.000 . 1 . . . . A 81 VAL HG23 . 34346 1 785 . 1 1 81 81 VAL CA C 13 59.719 0.000 . 1 . . . . A 81 VAL CA . 34346 1 786 . 1 1 81 81 VAL CB C 13 29.237 0.000 . 1 . . . . A 81 VAL CB . 34346 1 787 . 1 1 81 81 VAL N N 15 112.537 0.000 . 1 . . . . A 81 VAL N . 34346 1 788 . 1 1 82 82 CYS H H 1 7.877 0.000 . 1 . . . . A 82 CYS H . 34346 1 789 . 1 1 82 82 CYS HA H 1 4.740 0.000 . 1 . . . . A 82 CYS HA . 34346 1 790 . 1 1 82 82 CYS HB2 H 1 2.826 0.000 . 1 . . . . A 82 CYS HB2 . 34346 1 791 . 1 1 82 82 CYS HB3 H 1 2.598 0.000 . 1 . . . . A 82 CYS HB3 . 34346 1 792 . 1 1 82 82 CYS N N 15 116.964 0.000 . 1 . . . . A 82 CYS N . 34346 1 793 . 1 1 83 83 GLY H H 1 7.913 0.000 . 1 . . . . A 83 GLY H . 34346 1 794 . 1 1 83 83 GLY HA2 H 1 3.955 0.000 . 1 . . . . A 83 GLY HA2 . 34346 1 795 . 1 1 83 83 GLY HA3 H 1 3.625 0.000 . 1 . . . . A 83 GLY HA3 . 34346 1 796 . 1 1 83 83 GLY CA C 13 45.143 0.000 . 1 . . . . A 83 GLY CA . 34346 1 797 . 1 1 83 83 GLY N N 15 110.678 0.000 . 1 . . . . A 83 GLY N . 34346 1 798 . 1 1 84 84 SER H H 1 8.719 0.000 . 1 . . . . A 84 SER H . 34346 1 799 . 1 1 84 84 SER HA H 1 4.478 0.000 . 1 . . . . A 84 SER HA . 34346 1 800 . 1 1 84 84 SER HB2 H 1 3.912 0.000 . 1 . . . . A 84 SER HB2 . 34346 1 801 . 1 1 84 84 SER HB3 H 1 3.912 0.000 . 1 . . . . A 84 SER HB3 . 34346 1 802 . 1 1 84 84 SER CA C 13 57.049 0.000 . 1 . . . . A 84 SER CA . 34346 1 803 . 1 1 84 84 SER CB C 13 61.233 0.000 . 1 . . . . A 84 SER CB . 34346 1 804 . 1 1 84 84 SER N N 15 124.563 0.000 . 1 . . . . A 84 SER N . 34346 1 805 . 1 1 85 85 TYR H H 1 7.881 0.000 . 1 . . . . A 85 TYR H . 34346 1 806 . 1 1 85 85 TYR HA H 1 4.738 0.000 . 1 . . . . A 85 TYR HA . 34346 1 807 . 1 1 85 85 TYR HB2 H 1 2.935 0.000 . 1 . . . . A 85 TYR HB2 . 34346 1 808 . 1 1 85 85 TYR HB3 H 1 3.229 0.000 . 1 . . . . A 85 TYR HB3 . 34346 1 809 . 1 1 85 85 TYR HD1 H 1 6.617 0.000 . 1 . . . . A 85 TYR HD1 . 34346 1 810 . 1 1 85 85 TYR HD2 H 1 6.617 0.000 . 1 . . . . A 85 TYR HD2 . 34346 1 811 . 1 1 85 85 TYR HE1 H 1 6.735 0.000 . 1 . . . . A 85 TYR HE1 . 34346 1 812 . 1 1 85 85 TYR HE2 H 1 6.735 0.000 . 1 . . . . A 85 TYR HE2 . 34346 1 813 . 1 1 85 85 TYR CB C 13 34.918 0.000 . 1 . . . . A 85 TYR CB . 34346 1 814 . 1 1 85 85 TYR N N 15 123.729 0.000 . 1 . . . . A 85 TYR N . 34346 1 815 . 1 1 86 86 ARG H H 1 8.524 0.000 . 1 . . . . A 86 ARG H . 34346 1 816 . 1 1 86 86 ARG HA H 1 4.505 0.000 . 1 . . . . A 86 ARG HA . 34346 1 817 . 1 1 86 86 ARG HB2 H 1 1.382 0.000 . 1 . . . . A 86 ARG HB2 . 34346 1 818 . 1 1 86 86 ARG HB3 H 1 1.382 0.000 . 1 . . . . A 86 ARG HB3 . 34346 1 819 . 1 1 86 86 ARG HG2 H 1 1.383 0.000 . 1 . . . . A 86 ARG HG2 . 34346 1 820 . 1 1 86 86 ARG HG3 H 1 1.465 0.000 . 1 . . . . A 86 ARG HG3 . 34346 1 821 . 1 1 86 86 ARG HD2 H 1 2.908 0.000 . 1 . . . . A 86 ARG HD2 . 34346 1 822 . 1 1 86 86 ARG HD3 H 1 2.908 0.000 . 1 . . . . A 86 ARG HD3 . 34346 1 823 . 1 1 86 86 ARG HE H 1 7.007 0.000 . 1 . . . . A 86 ARG HE . 34346 1 824 . 1 1 86 86 ARG CA C 13 50.884 0.000 . 1 . . . . A 86 ARG CA . 34346 1 825 . 1 1 86 86 ARG CB C 13 30.200 0.000 . 1 . . . . A 86 ARG CB . 34346 1 826 . 1 1 86 86 ARG N N 15 116.325 0.000 . 1 . . . . A 86 ARG N . 34346 1 827 . 1 1 87 87 CYS H H 1 8.742 0.000 . 1 . . . . A 87 CYS H . 34346 1 828 . 1 1 87 87 CYS HA H 1 4.623 0.000 . 1 . . . . A 87 CYS HA . 34346 1 829 . 1 1 87 87 CYS HB2 H 1 2.933 0.000 . 1 . . . . A 87 CYS HB2 . 34346 1 830 . 1 1 87 87 CYS HB3 H 1 2.817 0.000 . 1 . . . . A 87 CYS HB3 . 34346 1 831 . 1 1 87 87 CYS CA C 13 51.791 0.000 . 1 . . . . A 87 CYS CA . 34346 1 832 . 1 1 87 87 CYS CB C 13 35.930 0.000 . 1 . . . . A 87 CYS CB . 34346 1 833 . 1 1 87 87 CYS N N 15 118.184 0.000 . 1 . . . . A 87 CYS N . 34346 1 834 . 1 1 88 88 CYS H H 1 8.529 0.000 . 1 . . . . A 88 CYS H . 34346 1 835 . 1 1 88 88 CYS HA H 1 5.055 0.000 . 1 . . . . A 88 CYS HA . 34346 1 836 . 1 1 88 88 CYS HB2 H 1 2.739 0.000 . 1 . . . . A 88 CYS HB2 . 34346 1 837 . 1 1 88 88 CYS HB3 H 1 2.807 0.000 . 1 . . . . A 88 CYS HB3 . 34346 1 838 . 1 1 88 88 CYS CA C 13 51.224 0.000 . 1 . . . . A 88 CYS CA . 34346 1 839 . 1 1 88 88 CYS CB C 13 38.110 0.000 . 1 . . . . A 88 CYS CB . 34346 1 840 . 1 1 88 88 CYS N N 15 129.768 0.000 . 1 . . . . A 88 CYS N . 34346 1 841 . 1 1 89 89 ARG H H 1 8.883 0.000 . 1 . . . . A 89 ARG H . 34346 1 842 . 1 1 89 89 ARG HA H 1 4.926 0.000 . 1 . . . . A 89 ARG HA . 34346 1 843 . 1 1 89 89 ARG HB2 H 1 1.747 0.000 . 1 . . . . A 89 ARG HB2 . 34346 1 844 . 1 1 89 89 ARG HB3 H 1 0.529 0.000 . 1 . . . . A 89 ARG HB3 . 34346 1 845 . 1 1 89 89 ARG HG2 H 1 1.382 0.000 . 1 . . . . A 89 ARG HG2 . 34346 1 846 . 1 1 89 89 ARG HG3 H 1 1.382 0.000 . 1 . . . . A 89 ARG HG3 . 34346 1 847 . 1 1 89 89 ARG HD2 H 1 2.881 0.000 . 1 . . . . A 89 ARG HD2 . 34346 1 848 . 1 1 89 89 ARG HD3 H 1 2.881 0.000 . 1 . . . . A 89 ARG HD3 . 34346 1 849 . 1 1 89 89 ARG HE H 1 7.160 0.000 . 1 . . . . A 89 ARG HE . 34346 1 850 . 1 1 89 89 ARG CA C 13 49.969 0.000 . 1 . . . . A 89 ARG CA . 34346 1 851 . 1 1 89 89 ARG CB C 13 29.998 0.000 . 1 . . . . A 89 ARG CB . 34346 1 852 . 1 1 89 89 ARG N N 15 125.121 0.000 . 1 . . . . A 89 ARG N . 34346 1 853 . 1 1 90 90 PRO HA H 1 4.657 0.000 . 1 . . . . A 90 PRO HA . 34346 1 854 . 1 1 90 90 PRO HB2 H 1 2.474 0.000 . 1 . . . . A 90 PRO HB2 . 34346 1 855 . 1 1 90 90 PRO HB3 H 1 2.096 0.000 . 1 . . . . A 90 PRO HB3 . 34346 1 856 . 1 1 90 90 PRO HG2 H 1 2.260 0.000 . 1 . . . . A 90 PRO HG2 . 34346 1 857 . 1 1 90 90 PRO HG3 H 1 2.175 0.000 . 1 . . . . A 90 PRO HG3 . 34346 1 858 . 1 1 90 90 PRO HD2 H 1 4.118 0.000 . 1 . . . . A 90 PRO HD2 . 34346 1 859 . 1 1 90 90 PRO HD3 H 1 3.830 0.000 . 1 . . . . A 90 PRO HD3 . 34346 1 860 . 1 1 90 90 PRO CA C 13 60.738 0.000 . 1 . . . . A 90 PRO CA . 34346 1 861 . 1 1 90 90 PRO CB C 13 29.945 0.000 . 1 . . . . A 90 PRO CB . 34346 1 862 . 1 1 91 91 GLY H H 1 8.623 0.000 . 1 . . . . A 91 GLY H . 34346 1 863 . 1 1 91 91 GLY HA2 H 1 4.040 0.000 . 1 . . . . A 91 GLY HA2 . 34346 1 864 . 1 1 91 91 GLY HA3 H 1 4.211 0.000 . 1 . . . . A 91 GLY HA3 . 34346 1 865 . 1 1 91 91 GLY CA C 13 42.500 0.000 . 1 . . . . A 91 GLY CA . 34346 1 866 . 1 1 91 91 GLY N N 15 109.907 0.000 . 1 . . . . A 91 GLY N . 34346 1 867 . 1 1 92 92 ARG H H 1 8.279 0.000 . 1 . . . . A 92 ARG H . 34346 1 868 . 1 1 92 92 ARG HA H 1 4.365 0.000 . 1 . . . . A 92 ARG HA . 34346 1 869 . 1 1 92 92 ARG HB2 H 1 1.687 0.000 . 1 . . . . A 92 ARG HB2 . 34346 1 870 . 1 1 92 92 ARG HB3 H 1 1.788 0.000 . 1 . . . . A 92 ARG HB3 . 34346 1 871 . 1 1 92 92 ARG HG2 H 1 1.610 0.000 . 1 . . . . A 92 ARG HG2 . 34346 1 872 . 1 1 92 92 ARG HG3 H 1 1.610 0.000 . 1 . . . . A 92 ARG HG3 . 34346 1 873 . 1 1 92 92 ARG HD2 H 1 3.171 0.000 . 1 . . . . A 92 ARG HD2 . 34346 1 874 . 1 1 92 92 ARG HD3 H 1 3.171 0.000 . 1 . . . . A 92 ARG HD3 . 34346 1 875 . 1 1 92 92 ARG HE H 1 7.136 0.000 . 1 . . . . A 92 ARG HE . 34346 1 876 . 1 1 92 92 ARG CA C 13 53.047 0.000 . 1 . . . . A 92 ARG CA . 34346 1 877 . 1 1 92 92 ARG CB C 13 28.957 0.000 . 1 . . . . A 92 ARG CB . 34346 1 878 . 1 1 92 92 ARG N N 15 120.305 0.000 . 1 . . . . A 92 ARG N . 34346 1 879 . 1 1 93 93 AAR H H 1 8.343 0.000 . 1 . . . . A 93 AAR H . 34346 1 880 . 1 1 93 93 AAR N N 15 123.462 0.000 . 1 . . . . A 93 AAR N . 34346 1 881 . 1 1 93 93 AAR CA C 13 53.473 0.000 . 1 . . . . A 93 AAR CA . 34346 1 882 . 1 1 93 93 AAR CB C 13 28.120 0.000 . 1 . . . . A 93 AAR CB . 34346 1 883 . 1 1 93 93 AAR HA H 1 3.965 0.000 . 1 . . . . A 93 AAR HA . 34346 1 884 . 1 1 93 93 AAR HB2 H 1 1.561 0.000 . 1 . . . . A 93 AAR HB2 . 34346 1 885 . 1 1 93 93 AAR HB3 H 1 1.707 0.000 . 1 . . . . A 93 AAR HB3 . 34346 1 886 . 1 1 93 93 AAR HD2 H 1 3.157 0.000 . 1 . . . . A 93 AAR HD2 . 34346 1 887 . 1 1 93 93 AAR HD3 H 1 3.157 0.000 . 1 . . . . A 93 AAR HD3 . 34346 1 888 . 1 1 93 93 AAR HE H 1 7.196 0.000 . 1 . . . . A 93 AAR HE . 34346 1 889 . 1 1 93 93 AAR HG2 H 1 1.512 0.000 . 1 . . . . A 93 AAR HG2 . 34346 1 890 . 1 1 93 93 AAR HG3 H 1 1.512 0.000 . 1 . . . . A 93 AAR HG3 . 34346 1 stop_ save_