data_6916 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6916 _Entry.Title ; NMR structure of the C-terminal domain (dimer) of HPV45 oncoprotein E7 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-12-05 _Entry.Accession_date 2005-12-21 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 O. Ohlenschlager . . . 6916 2 M. Gorlach . . . 6916 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6916 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 241 6916 '15N chemical shifts' 56 6916 '1H chemical shifts' 380 6916 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 3 . . 2006-05-02 . original author 'original release' 6916 2 . . 2006-08-25 . update author 'changed the system to dimer, etc.' 6916 1 . . 2007-11-15 . update BMRB 'complete entry citation' 6916 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6916 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16636661 _Citation.Full_citation . _Citation.Title ; Solution structure of the partially folded high-risk human papilloma virus 45 oncoprotein E7 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Oncogene _Citation.Journal_name_full . _Citation.Journal_volume 25 _Citation.Journal_issue 44 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 5953 _Citation.Page_last 5959 _Citation.Year 2006 _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.Entry_ID _Citation_author.Citation_ID 1 O. Ohlenschlager . . . 6916 1 2 T. Seiboth . . . 6916 1 3 H. Zengerling . . . 6916 1 4 L. Briese . . . 6916 1 5 A. Marchanka . . . 6916 1 6 R. Ramachandran . . . 6916 1 7 M. Baum . . . 6916 1 8 M. Korbas . . . 6916 1 9 W. Meyer-Klaucke . . . 6916 1 10 M. Durst . . . 6916 1 11 M. Gorlach . . . 6916 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID E7 6916 1 HPV 6916 1 ONCOPROTEIN 6916 1 'ZINC BINDING' 6916 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_1 _Assembly.Entry_ID 6916 _Assembly.ID 1 _Assembly.Name 'Protein E7' _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 'other bound and free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID homodimer 6916 1 stop_ 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 'Protein E7, chain 1' 1 $Protein-E7 . . . native . . . . . 6916 1 2 'Protein E7, chain 2' 1 $Protein-E7 . . . native . . . . . 6916 1 3 'ZINC ION, 1' 2 $ZN . . . native . . . . . 6916 1 4 'ZINC ION, 2' 2 $ZN . . . native . . . . . 6916 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_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_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 CYS 16 16 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 6916 1 2 coordination single . 1 . 1 CYS 19 19 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 6916 1 3 coordination single . 1 . 1 CYS 49 49 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 6916 1 4 coordination single . 1 . 1 CYS 52 52 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 6916 1 5 coordination single . 2 . 1 CYS 16 16 SG . 4 . 2 ZN 1 1 ZN . . . . . . . . . . 6916 1 6 coordination single . 2 . 1 CYS 19 19 SG . 4 . 2 ZN 1 1 ZN . . . . . . . . . . 6916 1 7 coordination single . 2 . 1 CYS 49 49 SG . 4 . 2 ZN 1 1 ZN . . . . . . . . . . 6916 1 8 coordination single . 2 . 1 CYS 52 52 SG . 4 . 2 ZN 1 1 ZN . . . . . . . . . . 6916 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2EWL . . . . . 'coordinates of the monomer' 6916 1 yes PDB 2F8B . . . . . 'dimeric form of the same protein by data of BMRB entry 6916' 6916 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Protein E7' abbreviation 6916 1 'Protein E7' system 6916 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Protein-E7 _Entity.Sf_category entity _Entity.Sf_framecode Protein-E7 _Entity.Entry_ID 6916 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Protein E7' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSHMAEPQRHKILCVCCKCD GRIELTVESSAEDLRTLQQL FLSTLSFVCPWCATNQ ; _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 56 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'other bound and free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . SWISS-PROT P21736 . 'Protein E7' . . . . . 92.86 106 100.00 100.00 8.79e-23 . . . . 6916 1 . . GenBank ABP99833 . 'E7 [Human papillomavirus type 45]' . . . . . 92.86 106 98.08 100.00 1.86e-22 . . . . 6916 1 . . GenBank ABP99825 . 'E7 [Human papillomavirus type 45]' . . . . . 92.86 106 98.08 100.00 1.86e-22 . . . . 6916 1 . . GenBank ABP99817 . 'E7 [Human papillomavirus type 45]' . . . . . 92.86 106 98.08 100.00 1.86e-22 . . . . 6916 1 . . GenBank ABP99809 . 'E7 [Human papillomavirus type 45]' . . . . . 92.86 106 100.00 100.00 8.79e-23 . . . . 6916 1 . . GenBank AAA46974 . E7 . . . . . 92.86 106 100.00 100.00 7.14e-23 . . . . 6916 1 . . EMBL CAB44707 . 'E7 protein [Homo sapiens]' . . . . . 92.86 106 98.08 100.00 1.86e-22 . . . . 6916 1 . . EMBL CAA73661 . 'oncoprotein E7 [Human papillomavirus type 45]' . . . . . 92.86 106 98.08 100.00 1.86e-22 . . . . 6916 1 . . EMBL CAA52574 . 'early protein [Human papillomavirus type 45]' . . . . . 92.86 106 100.00 100.00 8.79e-23 . . . . 6916 1 . . PDB 2F8B . 'Nmr Structure Of The C-Terminal Domain (Dimer) Of Hpv45 Oncoprotein E7' . . . . . 100.00 56 100.00 100.00 3.72e-25 . . . . 6916 1 . . PDB 2EWL . 'Solution Structure Of The C-Terminal Domain (Monomer) Of The Hpv45 Oncoprotein E7' . . . . . 100.00 56 100.00 100.00 3.72e-25 . . . . 6916 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Protein E7' abbreviation 6916 1 'Protein E7' common 6916 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 6916 1 2 . SER . 6916 1 3 . HIS . 6916 1 4 . MET . 6916 1 5 . ALA . 6916 1 6 . GLU . 6916 1 7 . PRO . 6916 1 8 . GLN . 6916 1 9 . ARG . 6916 1 10 . HIS . 6916 1 11 . LYS . 6916 1 12 . ILE . 6916 1 13 . LEU . 6916 1 14 . CYS . 6916 1 15 . VAL . 6916 1 16 . CYS . 6916 1 17 . CYS . 6916 1 18 . LYS . 6916 1 19 . CYS . 6916 1 20 . ASP . 6916 1 21 . GLY . 6916 1 22 . ARG . 6916 1 23 . ILE . 6916 1 24 . GLU . 6916 1 25 . LEU . 6916 1 26 . THR . 6916 1 27 . VAL . 6916 1 28 . GLU . 6916 1 29 . SER . 6916 1 30 . SER . 6916 1 31 . ALA . 6916 1 32 . GLU . 6916 1 33 . ASP . 6916 1 34 . LEU . 6916 1 35 . ARG . 6916 1 36 . THR . 6916 1 37 . LEU . 6916 1 38 . GLN . 6916 1 39 . GLN . 6916 1 40 . LEU . 6916 1 41 . PHE . 6916 1 42 . LEU . 6916 1 43 . SER . 6916 1 44 . THR . 6916 1 45 . LEU . 6916 1 46 . SER . 6916 1 47 . PHE . 6916 1 48 . VAL . 6916 1 49 . CYS . 6916 1 50 . PRO . 6916 1 51 . TRP . 6916 1 52 . CYS . 6916 1 53 . ALA . 6916 1 54 . THR . 6916 1 55 . ASN . 6916 1 56 . GLN . 6916 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 . GLY 1 1 6916 1 . SER 2 2 6916 1 . HIS 3 3 6916 1 . MET 4 4 6916 1 . ALA 5 5 6916 1 . GLU 6 6 6916 1 . PRO 7 7 6916 1 . GLN 8 8 6916 1 . ARG 9 9 6916 1 . HIS 10 10 6916 1 . LYS 11 11 6916 1 . ILE 12 12 6916 1 . LEU 13 13 6916 1 . CYS 14 14 6916 1 . VAL 15 15 6916 1 . CYS 16 16 6916 1 . CYS 17 17 6916 1 . LYS 18 18 6916 1 . CYS 19 19 6916 1 . ASP 20 20 6916 1 . GLY 21 21 6916 1 . ARG 22 22 6916 1 . ILE 23 23 6916 1 . GLU 24 24 6916 1 . LEU 25 25 6916 1 . THR 26 26 6916 1 . VAL 27 27 6916 1 . GLU 28 28 6916 1 . SER 29 29 6916 1 . SER 30 30 6916 1 . ALA 31 31 6916 1 . GLU 32 32 6916 1 . ASP 33 33 6916 1 . LEU 34 34 6916 1 . ARG 35 35 6916 1 . THR 36 36 6916 1 . LEU 37 37 6916 1 . GLN 38 38 6916 1 . GLN 39 39 6916 1 . LEU 40 40 6916 1 . PHE 41 41 6916 1 . LEU 42 42 6916 1 . SER 43 43 6916 1 . THR 44 44 6916 1 . LEU 45 45 6916 1 . SER 46 46 6916 1 . PHE 47 47 6916 1 . VAL 48 48 6916 1 . CYS 49 49 6916 1 . PRO 50 50 6916 1 . TRP 51 51 6916 1 . CYS 52 52 6916 1 . ALA 53 53 6916 1 . THR 54 54 6916 1 . ASN 55 55 6916 1 . GLN 56 56 6916 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 6916 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . ZN . 6916 2 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 6916 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Protein-E7 . 10566 virus . 'Human papillomavirus' 'Human papillomavirus' . . Viruses . . 'Human papillomavirus' . . . . . . . . . . . . . . . . . . . . . 6916 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 6916 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Protein-E7 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . . . 6916 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 6916 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 . _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jun 10 14:23:33 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 6916 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 6916 ZN [Zn++] SMILES CACTVS 3.341 6916 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 6916 ZN [Zn+2] SMILES ACDLabs 10.04 6916 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 6916 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6916 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 6916 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6916 ZN 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 ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 6916 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6916 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Protein E7' [U-15N] . . 1 $Protein-E7 . . 1 . . mM . . . . 6916 1 2 d-TRIS . . . . . . . 20 . . mM . . . . 6916 1 3 NaCl . . . . . . . 100 . . mM . . . . 6916 1 4 H2O . . . . . . . 90 . . % . . . . 6916 1 5 D2O . . . . . . . 10 . . % . . . . 6916 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6916 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Protein E7' '[U-13C; U-15N]' . . 1 $Protein-E7 . . 1 . . mM . . . . 6916 2 2 d-TRIS . . . . . . . 20 . . mM . . . . 6916 2 3 NaCl . . . . . . . 100 . . mM . . . . 6916 2 4 H2O . . . . . . . 90 . . % . . . . 6916 2 5 D2O . . . . . . . 10 . . % . . . . 6916 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6916 _Sample_condition_list.ID 1 _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' 120 . mM 6916 1 pH 7.4 . pH 6916 1 pressure 1 . atm 6916 1 temperature 298 . K 6916 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 6916 _Software.ID 1 _Software.Name VNMR _Software.Version '6.1 rev. C' _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6916 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 6916 _Software.ID 2 _Software.Name XEASY _Software.Version 1.3.9 _Software.Details 'Xia and Bartels' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6916 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 6916 _Software.ID 3 _Software.Name CYANA _Software.Version 2.1 _Software.Details 'Guntert et al' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6916 3 stop_ save_ save_OPAL _Software.Sf_category software _Software.Sf_framecode OPAL _Software.Entry_ID 6916 _Software.ID 4 _Software.Name OPAL _Software.Version 2.6 _Software.Details 'Luginbuhl et al' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6916 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 6916 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6916 _NMR_spectrometer_list.ID 1 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 spectrometer_1 Varian INOVA . 750 . . . 6916 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 6916 _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 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6916 1 2 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6916 1 3 HNHA . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6916 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6916 _Chem_shift_reference.ID 1 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DIOXANE 'methylene carbons' . . . . ppm 67.80 external direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6916 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6916 1 N 15 NH4Cl nitrogen . . . . ppm 24.93 external direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6916 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6916 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6916 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.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 GLY CA C 13 43.883 0.400 . 1 . . . . . . . . 6916 1 2 . 1 1 1 1 GLY HA2 H 1 3.813 0.020 . 1 . . . . . . . . 6916 1 3 . 1 1 1 1 GLY HA3 H 1 3.813 0.020 . 1 . . . . . . . . 6916 1 4 . 1 1 3 3 HIS CA C 13 56.510 0.400 . 1 . . . . . . . . 6916 1 5 . 1 1 3 3 HIS CB C 13 30.809 0.400 . 1 . . . . . . . . 6916 1 6 . 1 1 3 3 HIS HB2 H 1 3.075 0.020 . 2 . . . . . . . . 6916 1 7 . 1 1 3 3 HIS HB3 H 1 3.125 0.020 . 2 . . . . . . . . 6916 1 8 . 1 1 3 3 HIS CD2 C 13 120.6 0.400 . 1 . . . . . . . . 6916 1 9 . 1 1 3 3 HIS CE1 C 13 139.2 0.400 . 1 . . . . . . . . 6916 1 10 . 1 1 3 3 HIS HD2 H 1 7.003 0.020 . 1 . . . . . . . . 6916 1 11 . 1 1 3 3 HIS HE1 H 1 7.826 0.020 . 1 . . . . . . . . 6916 1 12 . 1 1 3 3 HIS C C 13 174.500 0.400 . 1 . . . . . . . . 6916 1 13 . 1 1 4 4 MET N N 15 121.896 0.400 . 1 . . . . . . . . 6916 1 14 . 1 1 4 4 MET H H 1 8.273 0.020 . 1 . . . . . . . . 6916 1 15 . 1 1 4 4 MET CA C 13 55.495 0.400 . 1 . . . . . . . . 6916 1 16 . 1 1 4 4 MET HA H 1 4.420 0.020 . 1 . . . . . . . . 6916 1 17 . 1 1 4 4 MET CB C 13 32.951 0.400 . 1 . . . . . . . . 6916 1 18 . 1 1 4 4 MET HB2 H 1 1.932 0.020 . 2 . . . . . . . . 6916 1 19 . 1 1 4 4 MET HB3 H 1 2.053 0.020 . 2 . . . . . . . . 6916 1 20 . 1 1 4 4 MET CG C 13 31.870 0.400 . 1 . . . . . . . . 6916 1 21 . 1 1 4 4 MET HG2 H 1 2.417 0.020 . 2 . . . . . . . . 6916 1 22 . 1 1 4 4 MET HG3 H 1 2.488 0.020 . 2 . . . . . . . . 6916 1 23 . 1 1 4 4 MET HE1 H 1 2.081 0.020 . 1 . . . . . . . . 6916 1 24 . 1 1 4 4 MET HE2 H 1 2.081 0.020 . 1 . . . . . . . . 6916 1 25 . 1 1 4 4 MET HE3 H 1 2.081 0.020 . 1 . . . . . . . . 6916 1 26 . 1 1 4 4 MET CE C 13 16.935 0.400 . 1 . . . . . . . . 6916 1 27 . 1 1 4 4 MET C C 13 174.600 0.400 . 1 . . . . . . . . 6916 1 28 . 1 1 5 5 ALA N N 15 125.274 0.400 . 1 . . . . . . . . 6916 1 29 . 1 1 5 5 ALA H H 1 8.345 0.020 . 1 . . . . . . . . 6916 1 30 . 1 1 5 5 ALA CA C 13 52.197 0.400 . 1 . . . . . . . . 6916 1 31 . 1 1 5 5 ALA HA H 1 4.355 0.020 . 1 . . . . . . . . 6916 1 32 . 1 1 5 5 ALA HB1 H 1 1.401 0.020 . 1 . . . . . . . . 6916 1 33 . 1 1 5 5 ALA HB2 H 1 1.401 0.020 . 1 . . . . . . . . 6916 1 34 . 1 1 5 5 ALA HB3 H 1 1.401 0.020 . 1 . . . . . . . . 6916 1 35 . 1 1 5 5 ALA CB C 13 19.541 0.400 . 1 . . . . . . . . 6916 1 36 . 1 1 5 5 ALA C C 13 176.200 0.400 . 1 . . . . . . . . 6916 1 37 . 1 1 6 6 GLU N N 15 121.197 0.400 . 1 . . . . . . . . 6916 1 38 . 1 1 6 6 GLU H H 1 8.280 0.020 . 1 . . . . . . . . 6916 1 39 . 1 1 6 6 GLU CA C 13 54.421 0.400 . 1 . . . . . . . . 6916 1 40 . 1 1 6 6 GLU HA H 1 4.535 0.020 . 1 . . . . . . . . 6916 1 41 . 1 1 6 6 GLU CB C 13 29.580 0.400 . 1 . . . . . . . . 6916 1 42 . 1 1 6 6 GLU HB2 H 1 1.890 0.020 . 2 . . . . . . . . 6916 1 43 . 1 1 6 6 GLU HB3 H 1 2.018 0.020 . 2 . . . . . . . . 6916 1 44 . 1 1 6 6 GLU CG C 13 36.016 0.400 . 1 . . . . . . . . 6916 1 45 . 1 1 6 6 GLU HG2 H 1 2.277 0.020 . 2 . . . . . . . . 6916 1 46 . 1 1 6 6 GLU HG3 H 1 2.290 0.020 . 2 . . . . . . . . 6916 1 47 . 1 1 7 7 PRO CD C 13 50.700 0.400 . 1 . . . . . . . . 6916 1 48 . 1 1 7 7 PRO CA C 13 63.157 0.400 . 1 . . . . . . . . 6916 1 49 . 1 1 7 7 PRO HA H 1 4.176 0.020 . 1 . . . . . . . . 6916 1 50 . 1 1 7 7 PRO CB C 13 32.317 0.400 . 1 . . . . . . . . 6916 1 51 . 1 1 7 7 PRO HB2 H 1 1.790 0.020 . 2 . . . . . . . . 6916 1 52 . 1 1 7 7 PRO HB3 H 1 2.042 0.020 . 2 . . . . . . . . 6916 1 53 . 1 1 7 7 PRO CG C 13 27.740 0.400 . 1 . . . . . . . . 6916 1 54 . 1 1 7 7 PRO HG2 H 1 1.924 0.020 . 2 . . . . . . . . 6916 1 55 . 1 1 7 7 PRO HG3 H 1 2.090 0.020 . 2 . . . . . . . . 6916 1 56 . 1 1 7 7 PRO HD2 H 1 3.658 0.020 . 2 . . . . . . . . 6916 1 57 . 1 1 7 7 PRO HD3 H 1 3.840 0.020 . 2 . . . . . . . . 6916 1 58 . 1 1 7 7 PRO C C 13 174.900 0.400 . 1 . . . . . . . . 6916 1 59 . 1 1 8 8 GLN N N 15 120.084 0.400 . 1 . . . . . . . . 6916 1 60 . 1 1 8 8 GLN H H 1 8.009 0.020 . 1 . . . . . . . . 6916 1 61 . 1 1 8 8 GLN CA C 13 54.186 0.400 . 1 . . . . . . . . 6916 1 62 . 1 1 8 8 GLN HA H 1 4.461 0.020 . 1 . . . . . . . . 6916 1 63 . 1 1 8 8 GLN CB C 13 31.710 0.400 . 1 . . . . . . . . 6916 1 64 . 1 1 8 8 GLN HB2 H 1 1.886 0.020 . 2 . . . . . . . . 6916 1 65 . 1 1 8 8 GLN HB3 H 1 1.971 0.020 . 2 . . . . . . . . 6916 1 66 . 1 1 8 8 GLN CG C 13 33.812 0.400 . 1 . . . . . . . . 6916 1 67 . 1 1 8 8 GLN HG2 H 1 2.303 0.020 . 2 . . . . . . . . 6916 1 68 . 1 1 8 8 GLN HG3 H 1 2.328 0.020 . 2 . . . . . . . . 6916 1 69 . 1 1 8 8 GLN CD C 13 179.800 0.400 . 1 . . . . . . . . 6916 1 70 . 1 1 8 8 GLN NE2 N 15 112.668 0.400 . 1 . . . . . . . . 6916 1 71 . 1 1 8 8 GLN HE21 H 1 7.471 0.020 . 2 . . . . . . . . 6916 1 72 . 1 1 8 8 GLN HE22 H 1 6.862 0.020 . 2 . . . . . . . . 6916 1 73 . 1 1 8 8 GLN C C 13 172.800 0.400 . 1 . . . . . . . . 6916 1 74 . 1 1 9 9 ARG N N 15 121.218 0.400 . 1 . . . . . . . . 6916 1 75 . 1 1 9 9 ARG H H 1 8.169 0.020 . 1 . . . . . . . . 6916 1 76 . 1 1 9 9 ARG CA C 13 54.983 0.400 . 1 . . . . . . . . 6916 1 77 . 1 1 9 9 ARG HA H 1 4.998 0.020 . 1 . . . . . . . . 6916 1 78 . 1 1 9 9 ARG CB C 13 31.278 0.400 . 1 . . . . . . . . 6916 1 79 . 1 1 9 9 ARG HB2 H 1 1.615 0.020 . 2 . . . . . . . . 6916 1 80 . 1 1 9 9 ARG HB3 H 1 1.693 0.020 . 2 . . . . . . . . 6916 1 81 . 1 1 9 9 ARG CG C 13 27.038 0.400 . 1 . . . . . . . . 6916 1 82 . 1 1 9 9 ARG HG2 H 1 1.426 0.020 . 2 . . . . . . . . 6916 1 83 . 1 1 9 9 ARG HG3 H 1 1.526 0.020 . 2 . . . . . . . . 6916 1 84 . 1 1 9 9 ARG CD C 13 43.147 0.400 . 1 . . . . . . . . 6916 1 85 . 1 1 9 9 ARG HD2 H 1 3.020 0.020 . 2 . . . . . . . . 6916 1 86 . 1 1 9 9 ARG HD3 H 1 3.063 0.020 . 2 . . . . . . . . 6916 1 87 . 1 1 9 9 ARG C C 13 174.400 0.400 . 1 . . . . . . . . 6916 1 88 . 1 1 10 10 HIS N N 15 125.259 0.400 . 1 . . . . . . . . 6916 1 89 . 1 1 10 10 HIS H H 1 9.321 0.020 . 1 . . . . . . . . 6916 1 90 . 1 1 10 10 HIS CA C 13 55.159 0.400 . 1 . . . . . . . . 6916 1 91 . 1 1 10 10 HIS HA H 1 4.789 0.020 . 1 . . . . . . . . 6916 1 92 . 1 1 10 10 HIS CB C 13 34.695 0.400 . 1 . . . . . . . . 6916 1 93 . 1 1 10 10 HIS HB2 H 1 2.550 0.020 . 2 . . . . . . . . 6916 1 94 . 1 1 10 10 HIS HB3 H 1 2.828 0.020 . 2 . . . . . . . . 6916 1 95 . 1 1 10 10 HIS CD2 C 13 121.2 0.400 . 1 . . . . . . . . 6916 1 96 . 1 1 10 10 HIS CE1 C 13 138.5 0.400 . 1 . . . . . . . . 6916 1 97 . 1 1 10 10 HIS HD2 H 1 6.745 0.020 . 1 . . . . . . . . 6916 1 98 . 1 1 10 10 HIS HE1 H 1 7.668 0.020 . 1 . . . . . . . . 6916 1 99 . 1 1 10 10 HIS C C 13 172.600 0.400 . 1 . . . . . . . . 6916 1 100 . 1 1 11 11 LYS N N 15 122.385 0.400 . 1 . . . . . . . . 6916 1 101 . 1 1 11 11 LYS H H 1 8.458 0.020 . 1 . . . . . . . . 6916 1 102 . 1 1 11 11 LYS CA C 13 54.832 0.400 . 1 . . . . . . . . 6916 1 103 . 1 1 11 11 LYS HA H 1 5.119 0.020 . 1 . . . . . . . . 6916 1 104 . 1 1 11 11 LYS CB C 13 33.752 0.400 . 1 . . . . . . . . 6916 1 105 . 1 1 11 11 LYS HB2 H 1 1.601 0.020 . 2 . . . . . . . . 6916 1 106 . 1 1 11 11 LYS HB3 H 1 1.657 0.020 . 2 . . . . . . . . 6916 1 107 . 1 1 11 11 LYS CG C 13 24.588 0.400 . 1 . . . . . . . . 6916 1 108 . 1 1 11 11 LYS HG2 H 1 1.279 0.020 . 2 . . . . . . . . 6916 1 109 . 1 1 11 11 LYS HG3 H 1 1.338 0.020 . 2 . . . . . . . . 6916 1 110 . 1 1 11 11 LYS CD C 13 29.035 0.400 . 1 . . . . . . . . 6916 1 111 . 1 1 11 11 LYS HD2 H 1 1.539 0.020 . 2 . . . . . . . . 6916 1 112 . 1 1 11 11 LYS HD3 H 1 1.604 0.020 . 2 . . . . . . . . 6916 1 113 . 1 1 11 11 LYS CE C 13 41.906 0.400 . 1 . . . . . . . . 6916 1 114 . 1 1 11 11 LYS HE2 H 1 2.839 0.020 . 2 . . . . . . . . 6916 1 115 . 1 1 11 11 LYS HE3 H 1 2.857 0.020 . 2 . . . . . . . . 6916 1 116 . 1 1 11 11 LYS C C 13 175.200 0.400 . 1 . . . . . . . . 6916 1 117 . 1 1 12 12 ILE N N 15 125.503 0.400 . 1 . . . . . . . . 6916 1 118 . 1 1 12 12 ILE H H 1 9.238 0.020 . 1 . . . . . . . . 6916 1 119 . 1 1 12 12 ILE CA C 13 59.707 0.400 . 1 . . . . . . . . 6916 1 120 . 1 1 12 12 ILE HA H 1 4.279 0.020 . 1 . . . . . . . . 6916 1 121 . 1 1 12 12 ILE CB C 13 40.350 0.400 . 1 . . . . . . . . 6916 1 122 . 1 1 12 12 ILE HB H 1 1.739 0.020 . 1 . . . . . . . . 6916 1 123 . 1 1 12 12 ILE HG21 H 1 0.743 0.020 . 1 . . . . . . . . 6916 1 124 . 1 1 12 12 ILE HG22 H 1 0.743 0.020 . 1 . . . . . . . . 6916 1 125 . 1 1 12 12 ILE HG23 H 1 0.743 0.020 . 1 . . . . . . . . 6916 1 126 . 1 1 12 12 ILE CG2 C 13 17.532 0.400 . 1 . . . . . . . . 6916 1 127 . 1 1 12 12 ILE CG1 C 13 26.970 0.400 . 1 . . . . . . . . 6916 1 128 . 1 1 12 12 ILE HG12 H 1 1.062 0.020 . 2 . . . . . . . . 6916 1 129 . 1 1 12 12 ILE HG13 H 1 1.348 0.020 . 2 . . . . . . . . 6916 1 130 . 1 1 12 12 ILE HD11 H 1 0.722 0.020 . 1 . . . . . . . . 6916 1 131 . 1 1 12 12 ILE HD12 H 1 0.722 0.020 . 1 . . . . . . . . 6916 1 132 . 1 1 12 12 ILE HD13 H 1 0.722 0.020 . 1 . . . . . . . . 6916 1 133 . 1 1 12 12 ILE CD1 C 13 13.501 0.400 . 1 . . . . . . . . 6916 1 134 . 1 1 12 12 ILE C C 13 172.900 0.400 . 1 . . . . . . . . 6916 1 135 . 1 1 13 13 LEU N N 15 127.889 0.400 . 1 . . . . . . . . 6916 1 136 . 1 1 13 13 LEU H H 1 8.474 0.020 . 1 . . . . . . . . 6916 1 137 . 1 1 13 13 LEU CA C 13 53.590 0.400 . 1 . . . . . . . . 6916 1 138 . 1 1 13 13 LEU HA H 1 4.950 0.020 . 1 . . . . . . . . 6916 1 139 . 1 1 13 13 LEU CB C 13 42.219 0.400 . 1 . . . . . . . . 6916 1 140 . 1 1 13 13 LEU HB2 H 1 1.497 0.020 . 2 . . . . . . . . 6916 1 141 . 1 1 13 13 LEU HB3 H 1 1.598 0.020 . 2 . . . . . . . . 6916 1 142 . 1 1 13 13 LEU CG C 13 27.368 0.400 . 1 . . . . . . . . 6916 1 143 . 1 1 13 13 LEU HG H 1 1.521 0.020 . 1 . . . . . . . . 6916 1 144 . 1 1 13 13 LEU HD11 H 1 0.817 0.020 . 2 . . . . . . . . 6916 1 145 . 1 1 13 13 LEU HD12 H 1 0.817 0.020 . 2 . . . . . . . . 6916 1 146 . 1 1 13 13 LEU HD13 H 1 0.817 0.020 . 2 . . . . . . . . 6916 1 147 . 1 1 13 13 LEU HD21 H 1 0.849 0.020 . 2 . . . . . . . . 6916 1 148 . 1 1 13 13 LEU HD22 H 1 0.849 0.020 . 2 . . . . . . . . 6916 1 149 . 1 1 13 13 LEU HD23 H 1 0.849 0.020 . 2 . . . . . . . . 6916 1 150 . 1 1 13 13 LEU CD1 C 13 24.287 0.400 . 1 . . . . . . . . 6916 1 151 . 1 1 13 13 LEU CD2 C 13 24.444 0.400 . 1 . . . . . . . . 6916 1 152 . 1 1 13 13 LEU C C 13 175.400 0.400 . 1 . . . . . . . . 6916 1 153 . 1 1 14 14 CYS N N 15 123.040 0.400 . 1 . . . . . . . . 6916 1 154 . 1 1 14 14 CYS H H 1 9.028 0.020 . 1 . . . . . . . . 6916 1 155 . 1 1 14 14 CYS CA C 13 56.607 0.400 . 1 . . . . . . . . 6916 1 156 . 1 1 14 14 CYS HA H 1 4.652 0.020 . 1 . . . . . . . . 6916 1 157 . 1 1 14 14 CYS CB C 13 30.011 0.400 . 1 . . . . . . . . 6916 1 158 . 1 1 14 14 CYS HB2 H 1 2.591 0.020 . 2 . . . . . . . . 6916 1 159 . 1 1 14 14 CYS HB3 H 1 2.636 0.020 . 2 . . . . . . . . 6916 1 160 . 1 1 14 14 CYS C C 13 171.900 0.400 . 1 . . . . . . . . 6916 1 161 . 1 1 15 15 VAL N N 15 119.221 0.400 . 1 . . . . . . . . 6916 1 162 . 1 1 15 15 VAL H H 1 8.232 0.020 . 1 . . . . . . . . 6916 1 163 . 1 1 15 15 VAL CA C 13 60.226 0.400 . 1 . . . . . . . . 6916 1 164 . 1 1 15 15 VAL HA H 1 4.758 0.020 . 1 . . . . . . . . 6916 1 165 . 1 1 15 15 VAL CB C 13 34.475 0.400 . 1 . . . . . . . . 6916 1 166 . 1 1 15 15 VAL HB H 1 1.831 0.020 . 1 . . . . . . . . 6916 1 167 . 1 1 15 15 VAL HG11 H 1 0.822 0.020 . 2 . . . . . . . . 6916 1 168 . 1 1 15 15 VAL HG12 H 1 0.822 0.020 . 2 . . . . . . . . 6916 1 169 . 1 1 15 15 VAL HG13 H 1 0.822 0.020 . 2 . . . . . . . . 6916 1 170 . 1 1 15 15 VAL HG21 H 1 0.791 0.020 . 2 . . . . . . . . 6916 1 171 . 1 1 15 15 VAL HG22 H 1 0.791 0.020 . 2 . . . . . . . . 6916 1 172 . 1 1 15 15 VAL HG23 H 1 0.791 0.020 . 2 . . . . . . . . 6916 1 173 . 1 1 15 15 VAL CG1 C 13 21.377 0.400 . 1 . . . . . . . . 6916 1 174 . 1 1 15 15 VAL CG2 C 13 20.328 0.400 . 1 . . . . . . . . 6916 1 175 . 1 1 15 15 VAL C C 13 175.000 0.400 . 1 . . . . . . . . 6916 1 176 . 1 1 16 16 CYS N N 15 129.482 0.400 . 1 . . . . . . . . 6916 1 177 . 1 1 16 16 CYS H H 1 9.473 0.020 . 1 . . . . . . . . 6916 1 178 . 1 1 16 16 CYS CA C 13 59.707 0.400 . 1 . . . . . . . . 6916 1 179 . 1 1 16 16 CYS HA H 1 4.611 0.020 . 1 . . . . . . . . 6916 1 180 . 1 1 16 16 CYS CB C 13 30.899 0.400 . 1 . . . . . . . . 6916 1 181 . 1 1 16 16 CYS HB2 H 1 2.703 0.020 . 2 . . . . . . . . 6916 1 182 . 1 1 16 16 CYS HB3 H 1 3.426 0.020 . 2 . . . . . . . . 6916 1 183 . 1 1 16 16 CYS C C 13 176.800 0.400 . 1 . . . . . . . . 6916 1 184 . 1 1 17 17 CYS N N 15 126.526 0.400 . 1 . . . . . . . . 6916 1 185 . 1 1 17 17 CYS H H 1 8.513 0.020 . 1 . . . . . . . . 6916 1 186 . 1 1 17 17 CYS CA C 13 59.187 0.400 . 1 . . . . . . . . 6916 1 187 . 1 1 17 17 CYS HA H 1 4.689 0.020 . 1 . . . . . . . . 6916 1 188 . 1 1 17 17 CYS CB C 13 27.665 0.400 . 1 . . . . . . . . 6916 1 189 . 1 1 17 17 CYS HB2 H 1 3.175 0.020 . 2 . . . . . . . . 6916 1 190 . 1 1 17 17 CYS HB3 H 1 3.268 0.020 . 2 . . . . . . . . 6916 1 191 . 1 1 17 17 CYS C C 13 173.400 0.400 . 1 . . . . . . . . 6916 1 192 . 1 1 18 18 LYS N N 15 124.570 0.400 . 1 . . . . . . . . 6916 1 193 . 1 1 18 18 LYS H H 1 9.445 0.020 . 1 . . . . . . . . 6916 1 194 . 1 1 18 18 LYS CA C 13 56.168 0.400 . 1 . . . . . . . . 6916 1 195 . 1 1 18 18 LYS HA H 1 4.714 0.020 . 1 . . . . . . . . 6916 1 196 . 1 1 18 18 LYS CB C 13 32.618 0.400 . 1 . . . . . . . . 6916 1 197 . 1 1 18 18 LYS HB2 H 1 2.066 0.020 . 2 . . . . . . . . 6916 1 198 . 1 1 18 18 LYS HB3 H 1 2.547 0.020 . 2 . . . . . . . . 6916 1 199 . 1 1 18 18 LYS CG C 13 24.684 0.400 . 1 . . . . . . . . 6916 1 200 . 1 1 18 18 LYS HG2 H 1 1.450 0.020 . 2 . . . . . . . . 6916 1 201 . 1 1 18 18 LYS HG3 H 1 1.605 0.020 . 2 . . . . . . . . 6916 1 202 . 1 1 18 18 LYS CD C 13 27.385 0.400 . 1 . . . . . . . . 6916 1 203 . 1 1 18 18 LYS HD2 H 1 0.911 0.020 . 2 . . . . . . . . 6916 1 204 . 1 1 18 18 LYS HD3 H 1 1.475 0.020 . 2 . . . . . . . . 6916 1 205 . 1 1 18 18 LYS CE C 13 42.064 0.400 . 1 . . . . . . . . 6916 1 206 . 1 1 18 18 LYS HE2 H 1 2.825 0.020 . 2 . . . . . . . . 6916 1 207 . 1 1 18 18 LYS HE3 H 1 2.887 0.020 . 2 . . . . . . . . 6916 1 208 . 1 1 18 18 LYS C C 13 176.600 0.400 . 1 . . . . . . . . 6916 1 209 . 1 1 19 19 CYS N N 15 117.766 0.400 . 1 . . . . . . . . 6916 1 210 . 1 1 19 19 CYS H H 1 8.174 0.020 . 1 . . . . . . . . 6916 1 211 . 1 1 19 19 CYS CA C 13 58.868 0.400 . 1 . . . . . . . . 6916 1 212 . 1 1 19 19 CYS HA H 1 4.988 0.020 . 1 . . . . . . . . 6916 1 213 . 1 1 19 19 CYS CB C 13 33.145 0.400 . 1 . . . . . . . . 6916 1 214 . 1 1 19 19 CYS HB2 H 1 2.635 0.020 . 2 . . . . . . . . 6916 1 215 . 1 1 19 19 CYS HB3 H 1 3.246 0.020 . 2 . . . . . . . . 6916 1 216 . 1 1 19 19 CYS C C 13 175.400 0.400 . 1 . . . . . . . . 6916 1 217 . 1 1 20 20 ASP N N 15 120.042 0.400 . 1 . . . . . . . . 6916 1 218 . 1 1 20 20 ASP H H 1 8.065 0.020 . 1 . . . . . . . . 6916 1 219 . 1 1 20 20 ASP CA C 13 56.662 0.400 . 1 . . . . . . . . 6916 1 220 . 1 1 20 20 ASP HA H 1 4.559 0.020 . 1 . . . . . . . . 6916 1 221 . 1 1 20 20 ASP CB C 13 40.700 0.400 . 1 . . . . . . . . 6916 1 222 . 1 1 20 20 ASP HB2 H 1 2.854 0.020 . 2 . . . . . . . . 6916 1 223 . 1 1 20 20 ASP HB3 H 1 2.963 0.020 . 2 . . . . . . . . 6916 1 224 . 1 1 20 20 ASP C C 13 174.300 0.400 . 1 . . . . . . . . 6916 1 225 . 1 1 21 21 GLY N N 15 112.757 0.400 . 1 . . . . . . . . 6916 1 226 . 1 1 21 21 GLY H H 1 9.386 0.020 . 1 . . . . . . . . 6916 1 227 . 1 1 21 21 GLY CA C 13 44.302 0.400 . 1 . . . . . . . . 6916 1 228 . 1 1 21 21 GLY HA2 H 1 4.005 0.020 . 2 . . . . . . . . 6916 1 229 . 1 1 21 21 GLY HA3 H 1 3.854 0.020 . 2 . . . . . . . . 6916 1 230 . 1 1 21 21 GLY C C 13 172.000 0.400 . 1 . . . . . . . . 6916 1 231 . 1 1 22 22 ARG N N 15 121.309 0.400 . 1 . . . . . . . . 6916 1 232 . 1 1 22 22 ARG H H 1 8.390 0.020 . 1 . . . . . . . . 6916 1 233 . 1 1 22 22 ARG CA C 13 56.613 0.400 . 1 . . . . . . . . 6916 1 234 . 1 1 22 22 ARG HA H 1 4.525 0.020 . 1 . . . . . . . . 6916 1 235 . 1 1 22 22 ARG CB C 13 31.222 0.400 . 1 . . . . . . . . 6916 1 236 . 1 1 22 22 ARG HB2 H 1 1.714 0.020 . 2 . . . . . . . . 6916 1 237 . 1 1 22 22 ARG HB3 H 1 1.819 0.020 . 2 . . . . . . . . 6916 1 238 . 1 1 22 22 ARG CG C 13 27.678 0.400 . 1 . . . . . . . . 6916 1 239 . 1 1 22 22 ARG HG2 H 1 1.552 0.020 . 2 . . . . . . . . 6916 1 240 . 1 1 22 22 ARG HG3 H 1 1.678 0.020 . 2 . . . . . . . . 6916 1 241 . 1 1 22 22 ARG CD C 13 43.413 0.400 . 1 . . . . . . . . 6916 1 242 . 1 1 22 22 ARG HD2 H 1 3.165 0.020 . 2 . . . . . . . . 6916 1 243 . 1 1 22 22 ARG HD3 H 1 3.202 0.020 . 2 . . . . . . . . 6916 1 244 . 1 1 22 22 ARG C C 13 175.400 0.400 . 1 . . . . . . . . 6916 1 245 . 1 1 23 23 ILE N N 15 126.519 0.400 . 1 . . . . . . . . 6916 1 246 . 1 1 23 23 ILE H H 1 8.754 0.020 . 1 . . . . . . . . 6916 1 247 . 1 1 23 23 ILE CA C 13 60.664 0.400 . 1 . . . . . . . . 6916 1 248 . 1 1 23 23 ILE HA H 1 4.144 0.020 . 1 . . . . . . . . 6916 1 249 . 1 1 23 23 ILE CB C 13 41.145 0.400 . 1 . . . . . . . . 6916 1 250 . 1 1 23 23 ILE HB H 1 1.614 0.020 . 1 . . . . . . . . 6916 1 251 . 1 1 23 23 ILE HG21 H 1 0.638 0.020 . 1 . . . . . . . . 6916 1 252 . 1 1 23 23 ILE HG22 H 1 0.638 0.020 . 1 . . . . . . . . 6916 1 253 . 1 1 23 23 ILE HG23 H 1 0.638 0.020 . 1 . . . . . . . . 6916 1 254 . 1 1 23 23 ILE CG2 C 13 16.993 0.400 . 1 . . . . . . . . 6916 1 255 . 1 1 23 23 ILE CG1 C 13 27.140 0.400 . 1 . . . . . . . . 6916 1 256 . 1 1 23 23 ILE HG12 H 1 1.430 0.020 . 2 . . . . . . . . 6916 1 257 . 1 1 23 23 ILE HG13 H 1 1.535 0.020 . 2 . . . . . . . . 6916 1 258 . 1 1 23 23 ILE HD11 H 1 0.708 0.020 . 1 . . . . . . . . 6916 1 259 . 1 1 23 23 ILE HD12 H 1 0.708 0.020 . 1 . . . . . . . . 6916 1 260 . 1 1 23 23 ILE HD13 H 1 0.708 0.020 . 1 . . . . . . . . 6916 1 261 . 1 1 23 23 ILE CD1 C 13 14.163 0.400 . 1 . . . . . . . . 6916 1 262 . 1 1 23 23 ILE C C 13 172.800 0.400 . 1 . . . . . . . . 6916 1 263 . 1 1 24 24 GLU N N 15 126.359 0.400 . 1 . . . . . . . . 6916 1 264 . 1 1 24 24 GLU H H 1 8.558 0.020 . 1 . . . . . . . . 6916 1 265 . 1 1 24 24 GLU CA C 13 54.904 0.400 . 1 . . . . . . . . 6916 1 266 . 1 1 24 24 GLU HA H 1 4.929 0.020 . 1 . . . . . . . . 6916 1 267 . 1 1 24 24 GLU CB C 13 31.475 0.400 . 1 . . . . . . . . 6916 1 268 . 1 1 24 24 GLU HB2 H 1 1.808 0.020 . 2 . . . . . . . . 6916 1 269 . 1 1 24 24 GLU HB3 H 1 1.840 0.020 . 2 . . . . . . . . 6916 1 270 . 1 1 24 24 GLU CG C 13 36.911 0.400 . 1 . . . . . . . . 6916 1 271 . 1 1 24 24 GLU HG2 H 1 1.911 0.020 . 2 . . . . . . . . 6916 1 272 . 1 1 24 24 GLU HG3 H 1 2.059 0.020 . 2 . . . . . . . . 6916 1 273 . 1 1 24 24 GLU C C 13 174.500 0.400 . 1 . . . . . . . . 6916 1 274 . 1 1 25 25 LEU N N 15 127.902 0.400 . 1 . . . . . . . . 6916 1 275 . 1 1 25 25 LEU H H 1 9.059 0.020 . 1 . . . . . . . . 6916 1 276 . 1 1 25 25 LEU CA C 13 53.523 0.400 . 1 . . . . . . . . 6916 1 277 . 1 1 25 25 LEU HA H 1 4.678 0.020 . 1 . . . . . . . . 6916 1 278 . 1 1 25 25 LEU CB C 13 44.723 0.400 . 1 . . . . . . . . 6916 1 279 . 1 1 25 25 LEU HB2 H 1 1.406 0.020 . 2 . . . . . . . . 6916 1 280 . 1 1 25 25 LEU HB3 H 1 1.565 0.020 . 2 . . . . . . . . 6916 1 281 . 1 1 25 25 LEU CG C 13 26.680 0.400 . 1 . . . . . . . . 6916 1 282 . 1 1 25 25 LEU HG H 1 1.313 0.020 . 1 . . . . . . . . 6916 1 283 . 1 1 25 25 LEU HD11 H 1 0.386 0.020 . 2 . . . . . . . . 6916 1 284 . 1 1 25 25 LEU HD12 H 1 0.386 0.020 . 2 . . . . . . . . 6916 1 285 . 1 1 25 25 LEU HD13 H 1 0.386 0.020 . 2 . . . . . . . . 6916 1 286 . 1 1 25 25 LEU HD21 H 1 0.615 0.020 . 2 . . . . . . . . 6916 1 287 . 1 1 25 25 LEU HD22 H 1 0.615 0.020 . 2 . . . . . . . . 6916 1 288 . 1 1 25 25 LEU HD23 H 1 0.615 0.020 . 2 . . . . . . . . 6916 1 289 . 1 1 25 25 LEU CD1 C 13 25.193 0.400 . 1 . . . . . . . . 6916 1 290 . 1 1 25 25 LEU CD2 C 13 23.190 0.400 . 1 . . . . . . . . 6916 1 291 . 1 1 25 25 LEU C C 13 174.300 0.400 . 1 . . . . . . . . 6916 1 292 . 1 1 26 26 THR N N 15 120.390 0.400 . 1 . . . . . . . . 6916 1 293 . 1 1 26 26 THR H H 1 8.820 0.020 . 1 . . . . . . . . 6916 1 294 . 1 1 26 26 THR CA C 13 62.695 0.400 . 1 . . . . . . . . 6916 1 295 . 1 1 26 26 THR HA H 1 5.004 0.020 . 1 . . . . . . . . 6916 1 296 . 1 1 26 26 THR CB C 13 69.248 0.400 . 1 . . . . . . . . 6916 1 297 . 1 1 26 26 THR HB H 1 3.907 0.020 . 1 . . . . . . . . 6916 1 298 . 1 1 26 26 THR HG21 H 1 0.994 0.020 . 1 . . . . . . . . 6916 1 299 . 1 1 26 26 THR HG22 H 1 0.994 0.020 . 1 . . . . . . . . 6916 1 300 . 1 1 26 26 THR HG23 H 1 0.994 0.020 . 1 . . . . . . . . 6916 1 301 . 1 1 26 26 THR CG2 C 13 21.607 0.400 . 1 . . . . . . . . 6916 1 302 . 1 1 26 26 THR C C 13 171.900 0.400 . 1 . . . . . . . . 6916 1 303 . 1 1 27 27 VAL N N 15 118.400 0.400 . 1 . . . . . . . . 6916 1 304 . 1 1 27 27 VAL H H 1 8.740 0.020 . 1 . . . . . . . . 6916 1 305 . 1 1 27 27 VAL CA C 13 57.794 0.400 . 1 . . . . . . . . 6916 1 306 . 1 1 27 27 VAL HA H 1 5.123 0.020 . 1 . . . . . . . . 6916 1 307 . 1 1 27 27 VAL CB C 13 35.544 0.400 . 1 . . . . . . . . 6916 1 308 . 1 1 27 27 VAL HB H 1 1.932 0.020 . 1 . . . . . . . . 6916 1 309 . 1 1 27 27 VAL HG11 H 1 0.305 0.020 . 2 . . . . . . . . 6916 1 310 . 1 1 27 27 VAL HG12 H 1 0.305 0.020 . 2 . . . . . . . . 6916 1 311 . 1 1 27 27 VAL HG13 H 1 0.305 0.020 . 2 . . . . . . . . 6916 1 312 . 1 1 27 27 VAL HG21 H 1 0.574 0.020 . 2 . . . . . . . . 6916 1 313 . 1 1 27 27 VAL HG22 H 1 0.574 0.020 . 2 . . . . . . . . 6916 1 314 . 1 1 27 27 VAL HG23 H 1 0.574 0.020 . 2 . . . . . . . . 6916 1 315 . 1 1 27 27 VAL CG1 C 13 21.268 0.400 . 1 . . . . . . . . 6916 1 316 . 1 1 27 27 VAL CG2 C 13 18.971 0.400 . 1 . . . . . . . . 6916 1 317 . 1 1 27 27 VAL C C 13 174.000 0.400 . 1 . . . . . . . . 6916 1 318 . 1 1 28 28 GLU N N 15 120.613 0.400 . 1 . . . . . . . . 6916 1 319 . 1 1 28 28 GLU H H 1 8.884 0.020 . 1 . . . . . . . . 6916 1 320 . 1 1 28 28 GLU CA C 13 55.336 0.400 . 1 . . . . . . . . 6916 1 321 . 1 1 28 28 GLU HA H 1 5.234 0.020 . 1 . . . . . . . . 6916 1 322 . 1 1 28 28 GLU CB C 13 31.840 0.400 . 1 . . . . . . . . 6916 1 323 . 1 1 28 28 GLU HB2 H 1 1.691 0.020 . 2 . . . . . . . . 6916 1 324 . 1 1 28 28 GLU HB3 H 1 1.717 0.020 . 2 . . . . . . . . 6916 1 325 . 1 1 28 28 GLU CG C 13 37.324 0.400 . 1 . . . . . . . . 6916 1 326 . 1 1 28 28 GLU HG2 H 1 1.863 0.020 . 2 . . . . . . . . 6916 1 327 . 1 1 28 28 GLU HG3 H 1 2.035 0.020 . 2 . . . . . . . . 6916 1 328 . 1 1 28 28 GLU C C 13 174.500 0.400 . 1 . . . . . . . . 6916 1 329 . 1 1 29 29 SER N N 15 113.641 0.400 . 1 . . . . . . . . 6916 1 330 . 1 1 29 29 SER H H 1 8.563 0.020 . 1 . . . . . . . . 6916 1 331 . 1 1 29 29 SER CA C 13 58.583 0.400 . 1 . . . . . . . . 6916 1 332 . 1 1 29 29 SER HA H 1 4.899 0.020 . 1 . . . . . . . . 6916 1 333 . 1 1 29 29 SER CB C 13 67.032 0.400 . 1 . . . . . . . . 6916 1 334 . 1 1 29 29 SER HB2 H 1 3.612 0.020 . 2 . . . . . . . . 6916 1 335 . 1 1 29 29 SER HB3 H 1 3.893 0.020 . 2 . . . . . . . . 6916 1 336 . 1 1 29 29 SER C C 13 174.000 0.400 . 1 . . . . . . . . 6916 1 337 . 1 1 30 30 SER N N 15 119.450 0.400 . 1 . . . . . . . . 6916 1 338 . 1 1 30 30 SER H H 1 9.979 0.020 . 1 . . . . . . . . 6916 1 339 . 1 1 30 30 SER CA C 13 57.610 0.400 . 1 . . . . . . . . 6916 1 340 . 1 1 30 30 SER HA H 1 4.676 0.020 . 1 . . . . . . . . 6916 1 341 . 1 1 30 30 SER CB C 13 64.945 0.400 . 1 . . . . . . . . 6916 1 342 . 1 1 30 30 SER HB2 H 1 4.075 0.020 . 2 . . . . . . . . 6916 1 343 . 1 1 30 30 SER HB3 H 1 4.438 0.020 . 2 . . . . . . . . 6916 1 344 . 1 1 31 31 ALA CA C 13 55.470 0.400 . 1 . . . . . . . . 6916 1 345 . 1 1 31 31 ALA HA H 1 3.922 0.020 . 1 . . . . . . . . 6916 1 346 . 1 1 31 31 ALA HB1 H 1 1.460 0.020 . 1 . . . . . . . . 6916 1 347 . 1 1 31 31 ALA HB2 H 1 1.460 0.020 . 1 . . . . . . . . 6916 1 348 . 1 1 31 31 ALA HB3 H 1 1.460 0.020 . 1 . . . . . . . . 6916 1 349 . 1 1 31 31 ALA CB C 13 18.038 0.400 . 1 . . . . . . . . 6916 1 350 . 1 1 31 31 ALA C C 13 179.500 0.400 . 1 . . . . . . . . 6916 1 351 . 1 1 32 32 GLU N N 15 118.734 0.400 . 1 . . . . . . . . 6916 1 352 . 1 1 32 32 GLU H H 1 8.867 0.020 . 1 . . . . . . . . 6916 1 353 . 1 1 32 32 GLU CA C 13 59.943 0.400 . 1 . . . . . . . . 6916 1 354 . 1 1 32 32 GLU HA H 1 3.918 0.020 . 1 . . . . . . . . 6916 1 355 . 1 1 32 32 GLU CB C 13 29.067 0.400 . 1 . . . . . . . . 6916 1 356 . 1 1 32 32 GLU HB2 H 1 1.890 0.020 . 2 . . . . . . . . 6916 1 357 . 1 1 32 32 GLU HB3 H 1 1.996 0.020 . 2 . . . . . . . . 6916 1 358 . 1 1 32 32 GLU CG C 13 36.586 0.400 . 1 . . . . . . . . 6916 1 359 . 1 1 32 32 GLU HG2 H 1 2.227 0.020 . 2 . . . . . . . . 6916 1 360 . 1 1 32 32 GLU HG3 H 1 2.368 0.020 . 2 . . . . . . . . 6916 1 361 . 1 1 32 32 GLU C C 13 177.500 0.400 . 1 . . . . . . . . 6916 1 362 . 1 1 33 33 ASP N N 15 120.077 0.400 . 1 . . . . . . . . 6916 1 363 . 1 1 33 33 ASP H H 1 7.623 0.020 . 1 . . . . . . . . 6916 1 364 . 1 1 33 33 ASP CA C 13 56.956 0.400 . 1 . . . . . . . . 6916 1 365 . 1 1 33 33 ASP HA H 1 4.396 0.020 . 1 . . . . . . . . 6916 1 366 . 1 1 33 33 ASP CB C 13 39.684 0.400 . 1 . . . . . . . . 6916 1 367 . 1 1 33 33 ASP HB2 H 1 2.387 0.020 . 2 . . . . . . . . 6916 1 368 . 1 1 33 33 ASP HB3 H 1 2.575 0.020 . 2 . . . . . . . . 6916 1 369 . 1 1 33 33 ASP C C 13 176.600 0.400 . 1 . . . . . . . . 6916 1 370 . 1 1 34 34 LEU N N 15 121.509 0.400 . 1 . . . . . . . . 6916 1 371 . 1 1 34 34 LEU H H 1 7.582 0.020 . 1 . . . . . . . . 6916 1 372 . 1 1 34 34 LEU CA C 13 57.484 0.400 . 1 . . . . . . . . 6916 1 373 . 1 1 34 34 LEU HA H 1 3.804 0.020 . 1 . . . . . . . . 6916 1 374 . 1 1 34 34 LEU CB C 13 40.752 0.400 . 1 . . . . . . . . 6916 1 375 . 1 1 34 34 LEU HB2 H 1 1.054 0.020 . 2 . . . . . . . . 6916 1 376 . 1 1 34 34 LEU HB3 H 1 1.577 0.020 . 2 . . . . . . . . 6916 1 377 . 1 1 34 34 LEU CG C 13 26.238 0.400 . 1 . . . . . . . . 6916 1 378 . 1 1 34 34 LEU HG H 1 1.185 0.020 . 1 . . . . . . . . 6916 1 379 . 1 1 34 34 LEU HD11 H 1 0.136 0.020 . 2 . . . . . . . . 6916 1 380 . 1 1 34 34 LEU HD12 H 1 0.136 0.020 . 2 . . . . . . . . 6916 1 381 . 1 1 34 34 LEU HD13 H 1 0.136 0.020 . 2 . . . . . . . . 6916 1 382 . 1 1 34 34 LEU HD21 H 1 0.515 0.020 . 2 . . . . . . . . 6916 1 383 . 1 1 34 34 LEU HD22 H 1 0.515 0.020 . 2 . . . . . . . . 6916 1 384 . 1 1 34 34 LEU HD23 H 1 0.515 0.020 . 2 . . . . . . . . 6916 1 385 . 1 1 34 34 LEU CD1 C 13 23.975 0.400 . 1 . . . . . . . . 6916 1 386 . 1 1 34 34 LEU CD2 C 13 22.527 0.400 . 1 . . . . . . . . 6916 1 387 . 1 1 34 34 LEU C C 13 177.400 0.400 . 1 . . . . . . . . 6916 1 388 . 1 1 35 35 ARG N N 15 118.852 0.400 . 1 . . . . . . . . 6916 1 389 . 1 1 35 35 ARG H H 1 7.649 0.020 . 1 . . . . . . . . 6916 1 390 . 1 1 35 35 ARG CA C 13 59.427 0.400 . 1 . . . . . . . . 6916 1 391 . 1 1 35 35 ARG HA H 1 4.051 0.020 . 1 . . . . . . . . 6916 1 392 . 1 1 35 35 ARG CB C 13 29.456 0.400 . 1 . . . . . . . . 6916 1 393 . 1 1 35 35 ARG HB2 H 1 1.894 0.020 . 2 . . . . . . . . 6916 1 394 . 1 1 35 35 ARG HB3 H 1 1.931 0.020 . 2 . . . . . . . . 6916 1 395 . 1 1 35 35 ARG CG C 13 27.631 0.400 . 1 . . . . . . . . 6916 1 396 . 1 1 35 35 ARG HG2 H 1 1.551 0.020 . 2 . . . . . . . . 6916 1 397 . 1 1 35 35 ARG HG3 H 1 1.744 0.020 . 2 . . . . . . . . 6916 1 398 . 1 1 35 35 ARG CD C 13 43.487 0.400 . 1 . . . . . . . . 6916 1 399 . 1 1 35 35 ARG HD2 H 1 3.165 0.020 . 2 . . . . . . . . 6916 1 400 . 1 1 35 35 ARG HD3 H 1 3.201 0.020 . 2 . . . . . . . . 6916 1 401 . 1 1 35 35 ARG C C 13 178.400 0.400 . 1 . . . . . . . . 6916 1 402 . 1 1 36 36 THR N N 15 117.321 0.400 . 1 . . . . . . . . 6916 1 403 . 1 1 36 36 THR H H 1 7.915 0.020 . 1 . . . . . . . . 6916 1 404 . 1 1 36 36 THR CA C 13 66.522 0.400 . 1 . . . . . . . . 6916 1 405 . 1 1 36 36 THR HA H 1 3.809 0.020 . 1 . . . . . . . . 6916 1 406 . 1 1 36 36 THR CB C 13 67.483 0.400 . 1 . . . . . . . . 6916 1 407 . 1 1 36 36 THR HB H 1 4.234 0.020 . 1 . . . . . . . . 6916 1 408 . 1 1 36 36 THR HG21 H 1 1.120 0.020 . 1 . . . . . . . . 6916 1 409 . 1 1 36 36 THR HG22 H 1 1.120 0.020 . 1 . . . . . . . . 6916 1 410 . 1 1 36 36 THR HG23 H 1 1.120 0.020 . 1 . . . . . . . . 6916 1 411 . 1 1 36 36 THR CG2 C 13 22.819 0.400 . 1 . . . . . . . . 6916 1 412 . 1 1 36 36 THR C C 13 175.000 0.400 . 1 . . . . . . . . 6916 1 413 . 1 1 37 37 LEU N N 15 122.991 0.400 . 1 . . . . . . . . 6916 1 414 . 1 1 37 37 LEU H H 1 7.963 0.020 . 1 . . . . . . . . 6916 1 415 . 1 1 37 37 LEU CA C 13 58.602 0.400 . 1 . . . . . . . . 6916 1 416 . 1 1 37 37 LEU HA H 1 3.687 0.020 . 1 . . . . . . . . 6916 1 417 . 1 1 37 37 LEU CB C 13 41.374 0.400 . 1 . . . . . . . . 6916 1 418 . 1 1 37 37 LEU HB2 H 1 1.273 0.020 . 2 . . . . . . . . 6916 1 419 . 1 1 37 37 LEU HB3 H 1 2.080 0.020 . 2 . . . . . . . . 6916 1 420 . 1 1 37 37 LEU CG C 13 26.574 0.400 . 1 . . . . . . . . 6916 1 421 . 1 1 37 37 LEU HG H 1 1.357 0.020 . 1 . . . . . . . . 6916 1 422 . 1 1 37 37 LEU HD11 H 1 0.676 0.020 . 2 . . . . . . . . 6916 1 423 . 1 1 37 37 LEU HD12 H 1 0.676 0.020 . 2 . . . . . . . . 6916 1 424 . 1 1 37 37 LEU HD13 H 1 0.676 0.020 . 2 . . . . . . . . 6916 1 425 . 1 1 37 37 LEU HD21 H 1 0.793 0.020 . 2 . . . . . . . . 6916 1 426 . 1 1 37 37 LEU HD22 H 1 0.793 0.020 . 2 . . . . . . . . 6916 1 427 . 1 1 37 37 LEU HD23 H 1 0.793 0.020 . 2 . . . . . . . . 6916 1 428 . 1 1 37 37 LEU CD1 C 13 23.538 0.400 . 1 . . . . . . . . 6916 1 429 . 1 1 37 37 LEU CD2 C 13 26.180 0.400 . 1 . . . . . . . . 6916 1 430 . 1 1 37 37 LEU C C 13 176.600 0.400 . 1 . . . . . . . . 6916 1 431 . 1 1 38 38 GLN N N 15 115.312 0.400 . 1 . . . . . . . . 6916 1 432 . 1 1 38 38 GLN H H 1 8.494 0.020 . 1 . . . . . . . . 6916 1 433 . 1 1 38 38 GLN CA C 13 59.134 0.400 . 1 . . . . . . . . 6916 1 434 . 1 1 38 38 GLN HA H 1 3.958 0.020 . 1 . . . . . . . . 6916 1 435 . 1 1 38 38 GLN CB C 13 28.181 0.400 . 1 . . . . . . . . 6916 1 436 . 1 1 38 38 GLN HB2 H 1 1.996 0.020 . 2 . . . . . . . . 6916 1 437 . 1 1 38 38 GLN HB3 H 1 2.308 0.020 . 2 . . . . . . . . 6916 1 438 . 1 1 38 38 GLN CG C 13 34.176 0.400 . 1 . . . . . . . . 6916 1 439 . 1 1 38 38 GLN HG2 H 1 2.498 0.020 . 2 . . . . . . . . 6916 1 440 . 1 1 38 38 GLN HG3 H 1 2.514 0.020 . 2 . . . . . . . . 6916 1 441 . 1 1 38 38 GLN CD C 13 178.700 0.400 . 1 . . . . . . . . 6916 1 442 . 1 1 38 38 GLN NE2 N 15 109.979 0.400 . 1 . . . . . . . . 6916 1 443 . 1 1 38 38 GLN HE21 H 1 7.068 0.020 . 2 . . . . . . . . 6916 1 444 . 1 1 38 38 GLN HE22 H 1 6.764 0.020 . 2 . . . . . . . . 6916 1 445 . 1 1 38 38 GLN C C 13 179.000 0.400 . 1 . . . . . . . . 6916 1 446 . 1 1 39 39 GLN N N 15 118.434 0.400 . 1 . . . . . . . . 6916 1 447 . 1 1 39 39 GLN H H 1 8.109 0.020 . 1 . . . . . . . . 6916 1 448 . 1 1 39 39 GLN CA C 13 58.515 0.400 . 1 . . . . . . . . 6916 1 449 . 1 1 39 39 GLN HA H 1 4.014 0.020 . 1 . . . . . . . . 6916 1 450 . 1 1 39 39 GLN CB C 13 27.931 0.400 . 1 . . . . . . . . 6916 1 451 . 1 1 39 39 GLN HB2 H 1 2.181 0.020 . 2 . . . . . . . . 6916 1 452 . 1 1 39 39 GLN HB3 H 1 2.320 0.020 . 2 . . . . . . . . 6916 1 453 . 1 1 39 39 GLN CG C 13 34.120 0.400 . 1 . . . . . . . . 6916 1 454 . 1 1 39 39 GLN HG2 H 1 2.442 0.020 . 2 . . . . . . . . 6916 1 455 . 1 1 39 39 GLN HG3 H 1 2.458 0.020 . 2 . . . . . . . . 6916 1 456 . 1 1 39 39 GLN CD C 13 179.200 0.400 . 1 . . . . . . . . 6916 1 457 . 1 1 39 39 GLN NE2 N 15 111.808 0.400 . 1 . . . . . . . . 6916 1 458 . 1 1 39 39 GLN HE21 H 1 7.402 0.020 . 2 . . . . . . . . 6916 1 459 . 1 1 39 39 GLN HE22 H 1 6.831 0.020 . 2 . . . . . . . . 6916 1 460 . 1 1 39 39 GLN C C 13 178.700 0.400 . 1 . . . . . . . . 6916 1 461 . 1 1 40 40 LEU N N 15 121.455 0.400 . 1 . . . . . . . . 6916 1 462 . 1 1 40 40 LEU H H 1 8.043 0.020 . 1 . . . . . . . . 6916 1 463 . 1 1 40 40 LEU CA C 13 58.063 0.400 . 1 . . . . . . . . 6916 1 464 . 1 1 40 40 LEU HA H 1 4.096 0.020 . 1 . . . . . . . . 6916 1 465 . 1 1 40 40 LEU CB C 13 41.457 0.400 . 1 . . . . . . . . 6916 1 466 . 1 1 40 40 LEU HB2 H 1 1.183 0.020 . 2 . . . . . . . . 6916 1 467 . 1 1 40 40 LEU HB3 H 1 2.123 0.020 . 2 . . . . . . . . 6916 1 468 . 1 1 40 40 LEU CG C 13 25.970 0.400 . 1 . . . . . . . . 6916 1 469 . 1 1 40 40 LEU HG H 1 2.004 0.020 . 1 . . . . . . . . 6916 1 470 . 1 1 40 40 LEU HD11 H 1 0.835 0.020 . 2 . . . . . . . . 6916 1 471 . 1 1 40 40 LEU HD12 H 1 0.835 0.020 . 2 . . . . . . . . 6916 1 472 . 1 1 40 40 LEU HD13 H 1 0.835 0.020 . 2 . . . . . . . . 6916 1 473 . 1 1 40 40 LEU HD21 H 1 0.729 0.020 . 2 . . . . . . . . 6916 1 474 . 1 1 40 40 LEU HD22 H 1 0.729 0.020 . 2 . . . . . . . . 6916 1 475 . 1 1 40 40 LEU HD23 H 1 0.729 0.020 . 2 . . . . . . . . 6916 1 476 . 1 1 40 40 LEU CD1 C 13 22.409 0.400 . 1 . . . . . . . . 6916 1 477 . 1 1 40 40 LEU CD2 C 13 25.706 0.400 . 1 . . . . . . . . 6916 1 478 . 1 1 40 40 LEU C C 13 179.800 0.400 . 1 . . . . . . . . 6916 1 479 . 1 1 41 41 PHE N N 15 118.212 0.400 . 1 . . . . . . . . 6916 1 480 . 1 1 41 41 PHE H H 1 7.587 0.020 . 1 . . . . . . . . 6916 1 481 . 1 1 41 41 PHE CA C 13 59.086 0.400 . 1 . . . . . . . . 6916 1 482 . 1 1 41 41 PHE HA H 1 5.136 0.020 . 1 . . . . . . . . 6916 1 483 . 1 1 41 41 PHE CB C 13 38.506 0.400 . 1 . . . . . . . . 6916 1 484 . 1 1 41 41 PHE HB2 H 1 3.179 0.020 . 2 . . . . . . . . 6916 1 485 . 1 1 41 41 PHE HB3 H 1 3.412 0.020 . 2 . . . . . . . . 6916 1 486 . 1 1 41 41 PHE CZ C 13 129.4 0.400 . 1 . . . . . . . . 6916 1 487 . 1 1 41 41 PHE HZ H 1 6.998 0.020 . 1 . . . . . . . . 6916 1 488 . 1 1 41 41 PHE CE2 C 13 131.1 0.400 . 1 . . . . . . . . 6916 1 489 . 1 1 41 41 PHE HE2 H 1 7.162 0.020 . 1 . . . . . . . . 6916 1 490 . 1 1 41 41 PHE CD2 C 13 132.5 0.400 . 1 . . . . . . . . 6916 1 491 . 1 1 41 41 PHE HD2 H 1 7.489 0.020 . 1 . . . . . . . . 6916 1 492 . 1 1 41 41 PHE C C 13 177.000 0.400 . 1 . . . . . . . . 6916 1 493 . 1 1 42 42 LEU N N 15 117.286 0.400 . 1 . . . . . . . . 6916 1 494 . 1 1 42 42 LEU H H 1 7.369 0.020 . 1 . . . . . . . . 6916 1 495 . 1 1 42 42 LEU CA C 13 55.202 0.400 . 1 . . . . . . . . 6916 1 496 . 1 1 42 42 LEU HA H 1 4.443 0.020 . 1 . . . . . . . . 6916 1 497 . 1 1 42 42 LEU CB C 13 41.759 0.400 . 1 . . . . . . . . 6916 1 498 . 1 1 42 42 LEU HB2 H 1 1.763 0.020 . 2 . . . . . . . . 6916 1 499 . 1 1 42 42 LEU HB3 H 1 1.877 0.020 . 2 . . . . . . . . 6916 1 500 . 1 1 42 42 LEU CG C 13 26.945 0.400 . 1 . . . . . . . . 6916 1 501 . 1 1 42 42 LEU HG H 1 1.822 0.020 . 1 . . . . . . . . 6916 1 502 . 1 1 42 42 LEU HD11 H 1 0.922 0.020 . 2 . . . . . . . . 6916 1 503 . 1 1 42 42 LEU HD12 H 1 0.922 0.020 . 2 . . . . . . . . 6916 1 504 . 1 1 42 42 LEU HD13 H 1 0.922 0.020 . 2 . . . . . . . . 6916 1 505 . 1 1 42 42 LEU HD21 H 1 0.946 0.020 . 2 . . . . . . . . 6916 1 506 . 1 1 42 42 LEU HD22 H 1 0.946 0.020 . 2 . . . . . . . . 6916 1 507 . 1 1 42 42 LEU HD23 H 1 0.946 0.020 . 2 . . . . . . . . 6916 1 508 . 1 1 42 42 LEU CD1 C 13 22.536 0.400 . 1 . . . . . . . . 6916 1 509 . 1 1 42 42 LEU CD2 C 13 25.413 0.400 . 1 . . . . . . . . 6916 1 510 . 1 1 42 42 LEU C C 13 175.700 0.400 . 1 . . . . . . . . 6916 1 511 . 1 1 43 43 SER N N 15 116.284 0.400 . 1 . . . . . . . . 6916 1 512 . 1 1 43 43 SER H H 1 7.518 0.020 . 1 . . . . . . . . 6916 1 513 . 1 1 43 43 SER CA C 13 56.903 0.400 . 1 . . . . . . . . 6916 1 514 . 1 1 43 43 SER HA H 1 4.760 0.020 . 1 . . . . . . . . 6916 1 515 . 1 1 43 43 SER CB C 13 61.307 0.400 . 1 . . . . . . . . 6916 1 516 . 1 1 43 43 SER HB2 H 1 3.860 0.020 . 2 . . . . . . . . 6916 1 517 . 1 1 43 43 SER HB3 H 1 4.238 0.020 . 2 . . . . . . . . 6916 1 518 . 1 1 43 43 SER C C 13 173.800 0.400 . 1 . . . . . . . . 6916 1 519 . 1 1 44 44 THR N N 15 108.861 0.400 . 1 . . . . . . . . 6916 1 520 . 1 1 44 44 THR H H 1 7.754 0.020 . 1 . . . . . . . . 6916 1 521 . 1 1 44 44 THR CA C 13 61.929 0.400 . 1 . . . . . . . . 6916 1 522 . 1 1 44 44 THR HA H 1 4.752 0.020 . 1 . . . . . . . . 6916 1 523 . 1 1 44 44 THR CB C 13 71.385 0.400 . 1 . . . . . . . . 6916 1 524 . 1 1 44 44 THR HB H 1 4.467 0.020 . 1 . . . . . . . . 6916 1 525 . 1 1 44 44 THR HG21 H 1 1.220 0.020 . 1 . . . . . . . . 6916 1 526 . 1 1 44 44 THR HG22 H 1 1.220 0.020 . 1 . . . . . . . . 6916 1 527 . 1 1 44 44 THR HG23 H 1 1.220 0.020 . 1 . . . . . . . . 6916 1 528 . 1 1 44 44 THR CG2 C 13 21.679 0.400 . 1 . . . . . . . . 6916 1 529 . 1 1 44 44 THR C C 13 173.300 0.400 . 1 . . . . . . . . 6916 1 530 . 1 1 45 45 LEU N N 15 123.520 0.400 . 1 . . . . . . . . 6916 1 531 . 1 1 45 45 LEU H H 1 7.669 0.020 . 1 . . . . . . . . 6916 1 532 . 1 1 45 45 LEU CA C 13 56.595 0.400 . 1 . . . . . . . . 6916 1 533 . 1 1 45 45 LEU HA H 1 4.627 0.020 . 1 . . . . . . . . 6916 1 534 . 1 1 45 45 LEU CB C 13 43.508 0.400 . 1 . . . . . . . . 6916 1 535 . 1 1 45 45 LEU HB2 H 1 1.001 0.020 . 2 . . . . . . . . 6916 1 536 . 1 1 45 45 LEU HB3 H 1 1.429 0.020 . 2 . . . . . . . . 6916 1 537 . 1 1 45 45 LEU CG C 13 27.589 0.400 . 1 . . . . . . . . 6916 1 538 . 1 1 45 45 LEU HG H 1 1.179 0.020 . 1 . . . . . . . . 6916 1 539 . 1 1 45 45 LEU HD11 H 1 0.652 0.020 . 2 . . . . . . . . 6916 1 540 . 1 1 45 45 LEU HD12 H 1 0.652 0.020 . 2 . . . . . . . . 6916 1 541 . 1 1 45 45 LEU HD13 H 1 0.652 0.020 . 2 . . . . . . . . 6916 1 542 . 1 1 45 45 LEU HD21 H 1 0.444 0.020 . 2 . . . . . . . . 6916 1 543 . 1 1 45 45 LEU HD22 H 1 0.444 0.020 . 2 . . . . . . . . 6916 1 544 . 1 1 45 45 LEU HD23 H 1 0.444 0.020 . 2 . . . . . . . . 6916 1 545 . 1 1 45 45 LEU CD1 C 13 24.199 0.400 . 1 . . . . . . . . 6916 1 546 . 1 1 45 45 LEU CD2 C 13 27.044 0.400 . 1 . . . . . . . . 6916 1 547 . 1 1 45 45 LEU C C 13 174.700 0.400 . 1 . . . . . . . . 6916 1 548 . 1 1 46 46 SER N N 15 121.418 0.400 . 1 . . . . . . . . 6916 1 549 . 1 1 46 46 SER H H 1 8.913 0.020 . 1 . . . . . . . . 6916 1 550 . 1 1 46 46 SER CA C 13 57.509 0.400 . 1 . . . . . . . . 6916 1 551 . 1 1 46 46 SER HA H 1 4.968 0.020 . 1 . . . . . . . . 6916 1 552 . 1 1 46 46 SER CB C 13 66.664 0.400 . 1 . . . . . . . . 6916 1 553 . 1 1 46 46 SER HB2 H 1 3.867 0.020 . 2 . . . . . . . . 6916 1 554 . 1 1 46 46 SER HB3 H 1 4.071 0.020 . 2 . . . . . . . . 6916 1 555 . 1 1 46 46 SER C C 13 171.400 0.400 . 1 . . . . . . . . 6916 1 556 . 1 1 47 47 PHE N N 15 123.011 0.400 . 1 . . . . . . . . 6916 1 557 . 1 1 47 47 PHE H H 1 9.643 0.020 . 1 . . . . . . . . 6916 1 558 . 1 1 47 47 PHE CA C 13 58.071 0.400 . 1 . . . . . . . . 6916 1 559 . 1 1 47 47 PHE HA H 1 4.922 0.020 . 1 . . . . . . . . 6916 1 560 . 1 1 47 47 PHE CB C 13 41.890 0.400 . 1 . . . . . . . . 6916 1 561 . 1 1 47 47 PHE HB2 H 1 2.923 0.020 . 2 . . . . . . . . 6916 1 562 . 1 1 47 47 PHE HB3 H 1 2.974 0.020 . 2 . . . . . . . . 6916 1 563 . 1 1 47 47 PHE CZ C 13 128.5 0.400 . 1 . . . . . . . . 6916 1 564 . 1 1 47 47 PHE HZ H 1 7.021 0.020 . 1 . . . . . . . . 6916 1 565 . 1 1 47 47 PHE CE2 C 13 131.7 0.400 . 1 . . . . . . . . 6916 1 566 . 1 1 47 47 PHE HE2 H 1 7.112 0.020 . 1 . . . . . . . . 6916 1 567 . 1 1 47 47 PHE CD2 C 13 132.4 0.400 . 1 . . . . . . . . 6916 1 568 . 1 1 47 47 PHE HD2 H 1 7.293 0.020 . 1 . . . . . . . . 6916 1 569 . 1 1 47 47 PHE C C 13 172.900 0.400 . 1 . . . . . . . . 6916 1 570 . 1 1 48 48 VAL N N 15 121.919 0.400 . 1 . . . . . . . . 6916 1 571 . 1 1 48 48 VAL H H 1 8.010 0.020 . 1 . . . . . . . . 6916 1 572 . 1 1 48 48 VAL CA C 13 60.266 0.400 . 1 . . . . . . . . 6916 1 573 . 1 1 48 48 VAL HA H 1 4.906 0.020 . 1 . . . . . . . . 6916 1 574 . 1 1 48 48 VAL CB C 13 33.426 0.400 . 1 . . . . . . . . 6916 1 575 . 1 1 48 48 VAL HB H 1 1.542 0.020 . 1 . . . . . . . . 6916 1 576 . 1 1 48 48 VAL HG11 H 1 0.660 0.020 . 2 . . . . . . . . 6916 1 577 . 1 1 48 48 VAL HG12 H 1 0.660 0.020 . 2 . . . . . . . . 6916 1 578 . 1 1 48 48 VAL HG13 H 1 0.660 0.020 . 2 . . . . . . . . 6916 1 579 . 1 1 48 48 VAL HG21 H 1 0.881 0.020 . 2 . . . . . . . . 6916 1 580 . 1 1 48 48 VAL HG22 H 1 0.881 0.020 . 2 . . . . . . . . 6916 1 581 . 1 1 48 48 VAL HG23 H 1 0.881 0.020 . 2 . . . . . . . . 6916 1 582 . 1 1 48 48 VAL CG1 C 13 21.394 0.400 . 1 . . . . . . . . 6916 1 583 . 1 1 48 48 VAL CG2 C 13 21.784 0.400 . 1 . . . . . . . . 6916 1 584 . 1 1 48 48 VAL C C 13 174.700 0.400 . 1 . . . . . . . . 6916 1 585 . 1 1 49 49 CYS N N 15 131.911 0.400 . 1 . . . . . . . . 6916 1 586 . 1 1 49 49 CYS H H 1 10.027 0.020 . 1 . . . . . . . . 6916 1 587 . 1 1 49 49 CYS CA C 13 58.121 0.400 . 1 . . . . . . . . 6916 1 588 . 1 1 49 49 CYS HA H 1 4.601 0.020 . 1 . . . . . . . . 6916 1 589 . 1 1 49 49 CYS CB C 13 28.521 0.400 . 1 . . . . . . . . 6916 1 590 . 1 1 49 49 CYS HB2 H 1 2.806 0.020 . 2 . . . . . . . . 6916 1 591 . 1 1 49 49 CYS HB3 H 1 3.640 0.020 . 2 . . . . . . . . 6916 1 592 . 1 1 50 50 PRO CD C 13 50.176 0.400 . 1 . . . . . . . . 6916 1 593 . 1 1 50 50 PRO CA C 13 65.590 0.400 . 1 . . . . . . . . 6916 1 594 . 1 1 50 50 PRO HA H 1 4.236 0.020 . 1 . . . . . . . . 6916 1 595 . 1 1 50 50 PRO CB C 13 31.883 0.400 . 1 . . . . . . . . 6916 1 596 . 1 1 50 50 PRO HB2 H 1 1.644 0.020 . 2 . . . . . . . . 6916 1 597 . 1 1 50 50 PRO HB3 H 1 2.296 0.020 . 2 . . . . . . . . 6916 1 598 . 1 1 50 50 PRO CG C 13 28.051 0.400 . 1 . . . . . . . . 6916 1 599 . 1 1 50 50 PRO HG2 H 1 2.009 0.020 . 2 . . . . . . . . 6916 1 600 . 1 1 50 50 PRO HG3 H 1 2.040 0.020 . 2 . . . . . . . . 6916 1 601 . 1 1 50 50 PRO HD2 H 1 3.831 0.020 . 1 . . . . . . . . 6916 1 602 . 1 1 50 50 PRO HD3 H 1 3.831 0.020 . 1 . . . . . . . . 6916 1 603 . 1 1 50 50 PRO C C 13 177.900 0.400 . 1 . . . . . . . . 6916 1 604 . 1 1 51 51 TRP N N 15 119.137 0.400 . 1 . . . . . . . . 6916 1 605 . 1 1 51 51 TRP H H 1 7.960 0.020 . 1 . . . . . . . . 6916 1 606 . 1 1 51 51 TRP CA C 13 61.243 0.400 . 1 . . . . . . . . 6916 1 607 . 1 1 51 51 TRP HA H 1 4.335 0.020 . 1 . . . . . . . . 6916 1 608 . 1 1 51 51 TRP CB C 13 29.301 0.400 . 1 . . . . . . . . 6916 1 609 . 1 1 51 51 TRP HB2 H 1 3.402 0.020 . 2 . . . . . . . . 6916 1 610 . 1 1 51 51 TRP HB3 H 1 3.444 0.020 . 2 . . . . . . . . 6916 1 611 . 1 1 51 51 TRP CD1 C 13 128.2 0.400 . 1 . . . . . . . . 6916 1 612 . 1 1 51 51 TRP CE3 C 13 122.7 0.400 . 1 . . . . . . . . 6916 1 613 . 1 1 51 51 TRP NE1 N 15 129.516 0.400 . 1 . . . . . . . . 6916 1 614 . 1 1 51 51 TRP HD1 H 1 7.421 0.020 . 1 . . . . . . . . 6916 1 615 . 1 1 51 51 TRP HE3 H 1 7.937 0.020 . 1 . . . . . . . . 6916 1 616 . 1 1 51 51 TRP CZ3 C 13 122.5 0.400 . 1 . . . . . . . . 6916 1 617 . 1 1 51 51 TRP CZ2 C 13 115.3 0.400 . 1 . . . . . . . . 6916 1 618 . 1 1 51 51 TRP HE1 H 1 10.130 0.020 . 1 . . . . . . . . 6916 1 619 . 1 1 51 51 TRP HZ3 H 1 7.140 0.020 . 1 . . . . . . . . 6916 1 620 . 1 1 51 51 TRP CH2 C 13 125.4 0.400 . 1 . . . . . . . . 6916 1 621 . 1 1 51 51 TRP HZ2 H 1 7.452 0.020 . 1 . . . . . . . . 6916 1 622 . 1 1 51 51 TRP HH2 H 1 7.209 0.020 . 1 . . . . . . . . 6916 1 623 . 1 1 51 51 TRP C C 13 178.100 0.400 . 1 . . . . . . . . 6916 1 624 . 1 1 52 52 CYS N N 15 124.654 0.400 . 1 . . . . . . . . 6916 1 625 . 1 1 52 52 CYS H H 1 8.770 0.020 . 1 . . . . . . . . 6916 1 626 . 1 1 52 52 CYS CA C 13 63.890 0.400 . 1 . . . . . . . . 6916 1 627 . 1 1 52 52 CYS HA H 1 3.821 0.020 . 1 . . . . . . . . 6916 1 628 . 1 1 52 52 CYS CB C 13 29.479 0.400 . 1 . . . . . . . . 6916 1 629 . 1 1 52 52 CYS HB2 H 1 2.687 0.020 . 2 . . . . . . . . 6916 1 630 . 1 1 52 52 CYS HB3 H 1 2.988 0.020 . 2 . . . . . . . . 6916 1 631 . 1 1 52 52 CYS C C 13 176.800 0.400 . 1 . . . . . . . . 6916 1 632 . 1 1 53 53 ALA N N 15 120.453 0.400 . 1 . . . . . . . . 6916 1 633 . 1 1 53 53 ALA H H 1 8.532 0.020 . 1 . . . . . . . . 6916 1 634 . 1 1 53 53 ALA CA C 13 53.943 0.400 . 1 . . . . . . . . 6916 1 635 . 1 1 53 53 ALA HA H 1 3.904 0.020 . 1 . . . . . . . . 6916 1 636 . 1 1 53 53 ALA HB1 H 1 1.328 0.020 . 1 . . . . . . . . 6916 1 637 . 1 1 53 53 ALA HB2 H 1 1.328 0.020 . 1 . . . . . . . . 6916 1 638 . 1 1 53 53 ALA HB3 H 1 1.328 0.020 . 1 . . . . . . . . 6916 1 639 . 1 1 53 53 ALA CB C 13 18.561 0.400 . 1 . . . . . . . . 6916 1 640 . 1 1 53 53 ALA C C 13 177.500 0.400 . 1 . . . . . . . . 6916 1 641 . 1 1 54 54 THR N N 15 109.349 0.400 . 1 . . . . . . . . 6916 1 642 . 1 1 54 54 THR H H 1 7.310 0.020 . 1 . . . . . . . . 6916 1 643 . 1 1 54 54 THR CA C 13 62.706 0.400 . 1 . . . . . . . . 6916 1 644 . 1 1 54 54 THR HA H 1 4.201 0.020 . 1 . . . . . . . . 6916 1 645 . 1 1 54 54 THR CB C 13 69.821 0.400 . 1 . . . . . . . . 6916 1 646 . 1 1 54 54 THR HB H 1 4.138 0.020 . 1 . . . . . . . . 6916 1 647 . 1 1 54 54 THR HG21 H 1 1.154 0.020 . 1 . . . . . . . . 6916 1 648 . 1 1 54 54 THR HG22 H 1 1.154 0.020 . 1 . . . . . . . . 6916 1 649 . 1 1 54 54 THR HG23 H 1 1.154 0.020 . 1 . . . . . . . . 6916 1 650 . 1 1 54 54 THR CG2 C 13 21.412 0.400 . 1 . . . . . . . . 6916 1 651 . 1 1 54 54 THR C C 13 173.400 0.400 . 1 . . . . . . . . 6916 1 652 . 1 1 55 55 ASN N N 15 120.258 0.400 . 1 . . . . . . . . 6916 1 653 . 1 1 55 55 ASN H H 1 7.774 0.020 . 1 . . . . . . . . 6916 1 654 . 1 1 55 55 ASN CA C 13 53.750 0.400 . 1 . . . . . . . . 6916 1 655 . 1 1 55 55 ASN HA H 1 4.601 0.020 . 1 . . . . . . . . 6916 1 656 . 1 1 55 55 ASN CB C 13 39.434 0.400 . 1 . . . . . . . . 6916 1 657 . 1 1 55 55 ASN HB2 H 1 2.123 0.020 . 2 . . . . . . . . 6916 1 658 . 1 1 55 55 ASN HB3 H 1 2.484 0.020 . 2 . . . . . . . . 6916 1 659 . 1 1 55 55 ASN CG C 13 176.000 0.400 . 1 . . . . . . . . 6916 1 660 . 1 1 55 55 ASN ND2 N 15 113.815 0.400 . 1 . . . . . . . . 6916 1 661 . 1 1 55 55 ASN HD21 H 1 6.955 0.020 . 2 . . . . . . . . 6916 1 662 . 1 1 55 55 ASN HD22 H 1 6.520 0.020 . 2 . . . . . . . . 6916 1 663 . 1 1 55 55 ASN C C 13 173.000 0.400 . 1 . . . . . . . . 6916 1 664 . 1 1 56 56 GLN N N 15 125.448 0.400 . 1 . . . . . . . . 6916 1 665 . 1 1 56 56 GLN H H 1 7.984 0.020 . 1 . . . . . . . . 6916 1 666 . 1 1 56 56 GLN CA C 13 57.232 0.400 . 1 . . . . . . . . 6916 1 667 . 1 1 56 56 GLN HA H 1 4.146 0.020 . 1 . . . . . . . . 6916 1 668 . 1 1 56 56 GLN CB C 13 30.493 0.400 . 1 . . . . . . . . 6916 1 669 . 1 1 56 56 GLN HB2 H 1 1.856 0.020 . 2 . . . . . . . . 6916 1 670 . 1 1 56 56 GLN HB3 H 1 2.091 0.020 . 2 . . . . . . . . 6916 1 671 . 1 1 56 56 GLN CG C 13 34.375 0.400 . 1 . . . . . . . . 6916 1 672 . 1 1 56 56 GLN HG2 H 1 2.248 0.020 . 2 . . . . . . . . 6916 1 673 . 1 1 56 56 GLN HG3 H 1 2.265 0.020 . 2 . . . . . . . . 6916 1 674 . 1 1 56 56 GLN CD C 13 180.200 0.400 . 1 . . . . . . . . 6916 1 675 . 1 1 56 56 GLN NE2 N 15 112.595 0.400 . 1 . . . . . . . . 6916 1 676 . 1 1 56 56 GLN HE21 H 1 7.542 0.020 . 2 . . . . . . . . 6916 1 677 . 1 1 56 56 GLN HE22 H 1 6.778 0.020 . 2 . . . . . . . . 6916 1 stop_ save_