data_16872 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16872 _Entry.Title ; Mcm10 C-terminal DNA binding domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-04-15 _Entry.Accession_date 2010-04-15 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Patrick Robertson . D. . 16872 2 Benjamin Chagot . . . 16872 3 Walter Chazin . J. . 16872 4 Brandt Eichman . F. . 16872 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 16872 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DNA binding' . 16872 'DNA replication' . 16872 Mcm10 . 16872 'Zinc motif' . 16872 'Zinc ribbon' . 16872 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16872 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 282 16872 '15N chemical shifts' 98 16872 '1H chemical shifts' 645 16872 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2010-08-12 2010-04-15 update BMRB 'Complete entry citation' 16872 1 . . 2010-05-26 2010-04-15 original author 'original release' 16872 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KWQ 'BMRB Entry Tracking System' 16872 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16872 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20489205 _Citation.Full_citation . _Citation.Title 'Solution NMR structure of the C-terminal DNA binding domain of Mcm10 reveals a conserved MCM motif.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 285 _Citation.Journal_issue 30 _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 22942 _Citation.Page_last 22949 _Citation.Year 2010 _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 Patrick Robertson . D. . 16872 1 2 Benjamin Chagot . . . 16872 1 3 Walter Chazin . J. . 16872 1 4 Brandt Eichman . F. . 16872 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16872 _Assembly.ID 1 _Assembly.Name 'Mcm10 C-terminal DNA binding domain' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 Mcm10 1 $Mcm10 A . yes native no no . . . 16872 1 2 'ZINC ION 1' 2 $ZN B . no native no no . . . 16872 1 3 'ZINC ION 2' 2 $ZN C . no native no no . . . 16872 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 Mcm10 1 CYS 18 18 SG . 2 'ZINC ION 1' 2 ZN 1 1 ZN . . . . . . . . . . 16872 1 2 coordination single . 1 Mcm10 1 CYS 21 21 SG . 2 'ZINC ION 1' 2 ZN 1 1 ZN . . . . . . . . . . 16872 1 3 coordination single . 1 Mcm10 1 CYS 32 32 SG . 2 'ZINC ION 1' 2 ZN 1 1 ZN . . . . . . . . . . 16872 1 4 coordination single . 1 Mcm10 1 HIS 37 37 SG . 2 'ZINC ION 1' 2 ZN 1 1 ZN . . . . . . . . . . 16872 1 5 coordination single . 1 Mcm10 1 CYS 51 51 SG . 3 'ZINC ION 2' 2 ZN 1 1 ZN . . . . . . . . . . 16872 1 6 coordination single . 1 Mcm10 1 CYS 53 53 SG . 3 'ZINC ION 2' 2 ZN 1 1 ZN . . . . . . . . . . 16872 1 7 coordination single . 1 Mcm10 1 CYS 68 68 SG . 3 'ZINC ION 2' 2 ZN 1 1 ZN . . . . . . . . . . 16872 1 8 coordination single . 1 Mcm10 1 CYS 71 71 SG . 3 'ZINC ION 2' 2 ZN 1 1 ZN . . . . . . . . . . 16872 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Mcm10 _Entity.Sf_category entity _Entity.Sf_framecode Mcm10 _Entity.Entry_ID 16872 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Mcm10 _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 ; GPMGMQSIREQSCRVVTCKT CKYTHFKPKETCVSENHDFH WHNGVKRFFKCPCGNRTISL DRLPKKHCSTCGLFKWERVG MLKEKTGPKLGG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'First four residues are a non-native affinity tag residual' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 92 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'Mcm10 C-terminal DNA binding domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10596.545 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 1 no PDB 2KWQ . "Mcm10 C-Terminal Dna Binding Domain" . . . . . 100.00 92 100.00 100.00 2.91e-60 . . . . 16872 1 2 no GB AAG33858 . "Mcm10p [Xenopus laevis]" . . . . . 95.65 860 100.00 100.00 1.24e-56 . . . . 16872 1 3 no GB AAH70548 . "LOC398196 protein [Xenopus laevis]" . . . . . 95.65 860 100.00 100.00 1.24e-56 . . . . 16872 1 4 no GB AAH90220 . "LOC398196 protein [Xenopus laevis]" . . . . . 95.65 860 98.86 98.86 3.38e-55 . . . . 16872 1 5 no REF NP_001082047 . "protein MCM10 homolog [Xenopus laevis]" . . . . . 95.65 860 100.00 100.00 1.24e-56 . . . . 16872 1 6 no SP Q5EAW4 . "RecName: Full=Protein MCM10 homolog" . . . . . 95.65 860 100.00 100.00 1.24e-56 . . . . 16872 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 . 16872 1 2 . PRO . 16872 1 3 . MET . 16872 1 4 . GLY . 16872 1 5 . MET . 16872 1 6 . GLN . 16872 1 7 . SER . 16872 1 8 . ILE . 16872 1 9 . ARG . 16872 1 10 . GLU . 16872 1 11 . GLN . 16872 1 12 . SER . 16872 1 13 . CYS . 16872 1 14 . ARG . 16872 1 15 . VAL . 16872 1 16 . VAL . 16872 1 17 . THR . 16872 1 18 . CYS . 16872 1 19 . LYS . 16872 1 20 . THR . 16872 1 21 . CYS . 16872 1 22 . LYS . 16872 1 23 . TYR . 16872 1 24 . THR . 16872 1 25 . HIS . 16872 1 26 . PHE . 16872 1 27 . LYS . 16872 1 28 . PRO . 16872 1 29 . LYS . 16872 1 30 . GLU . 16872 1 31 . THR . 16872 1 32 . CYS . 16872 1 33 . VAL . 16872 1 34 . SER . 16872 1 35 . GLU . 16872 1 36 . ASN . 16872 1 37 . HIS . 16872 1 38 . ASP . 16872 1 39 . PHE . 16872 1 40 . HIS . 16872 1 41 . TRP . 16872 1 42 . HIS . 16872 1 43 . ASN . 16872 1 44 . GLY . 16872 1 45 . VAL . 16872 1 46 . LYS . 16872 1 47 . ARG . 16872 1 48 . PHE . 16872 1 49 . PHE . 16872 1 50 . LYS . 16872 1 51 . CYS . 16872 1 52 . PRO . 16872 1 53 . CYS . 16872 1 54 . GLY . 16872 1 55 . ASN . 16872 1 56 . ARG . 16872 1 57 . THR . 16872 1 58 . ILE . 16872 1 59 . SER . 16872 1 60 . LEU . 16872 1 61 . ASP . 16872 1 62 . ARG . 16872 1 63 . LEU . 16872 1 64 . PRO . 16872 1 65 . LYS . 16872 1 66 . LYS . 16872 1 67 . HIS . 16872 1 68 . CYS . 16872 1 69 . SER . 16872 1 70 . THR . 16872 1 71 . CYS . 16872 1 72 . GLY . 16872 1 73 . LEU . 16872 1 74 . PHE . 16872 1 75 . LYS . 16872 1 76 . TRP . 16872 1 77 . GLU . 16872 1 78 . ARG . 16872 1 79 . VAL . 16872 1 80 . GLY . 16872 1 81 . MET . 16872 1 82 . LEU . 16872 1 83 . LYS . 16872 1 84 . GLU . 16872 1 85 . LYS . 16872 1 86 . THR . 16872 1 87 . GLY . 16872 1 88 . PRO . 16872 1 89 . LYS . 16872 1 90 . LEU . 16872 1 91 . GLY . 16872 1 92 . GLY . 16872 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 16872 1 . PRO 2 2 16872 1 . MET 3 3 16872 1 . GLY 4 4 16872 1 . MET 5 5 16872 1 . GLN 6 6 16872 1 . SER 7 7 16872 1 . ILE 8 8 16872 1 . ARG 9 9 16872 1 . GLU 10 10 16872 1 . GLN 11 11 16872 1 . SER 12 12 16872 1 . CYS 13 13 16872 1 . ARG 14 14 16872 1 . VAL 15 15 16872 1 . VAL 16 16 16872 1 . THR 17 17 16872 1 . CYS 18 18 16872 1 . LYS 19 19 16872 1 . THR 20 20 16872 1 . CYS 21 21 16872 1 . LYS 22 22 16872 1 . TYR 23 23 16872 1 . THR 24 24 16872 1 . HIS 25 25 16872 1 . PHE 26 26 16872 1 . LYS 27 27 16872 1 . PRO 28 28 16872 1 . LYS 29 29 16872 1 . GLU 30 30 16872 1 . THR 31 31 16872 1 . CYS 32 32 16872 1 . VAL 33 33 16872 1 . SER 34 34 16872 1 . GLU 35 35 16872 1 . ASN 36 36 16872 1 . HIS 37 37 16872 1 . ASP 38 38 16872 1 . PHE 39 39 16872 1 . HIS 40 40 16872 1 . TRP 41 41 16872 1 . HIS 42 42 16872 1 . ASN 43 43 16872 1 . GLY 44 44 16872 1 . VAL 45 45 16872 1 . LYS 46 46 16872 1 . ARG 47 47 16872 1 . PHE 48 48 16872 1 . PHE 49 49 16872 1 . LYS 50 50 16872 1 . CYS 51 51 16872 1 . PRO 52 52 16872 1 . CYS 53 53 16872 1 . GLY 54 54 16872 1 . ASN 55 55 16872 1 . ARG 56 56 16872 1 . THR 57 57 16872 1 . ILE 58 58 16872 1 . SER 59 59 16872 1 . LEU 60 60 16872 1 . ASP 61 61 16872 1 . ARG 62 62 16872 1 . LEU 63 63 16872 1 . PRO 64 64 16872 1 . LYS 65 65 16872 1 . LYS 66 66 16872 1 . HIS 67 67 16872 1 . CYS 68 68 16872 1 . SER 69 69 16872 1 . THR 70 70 16872 1 . CYS 71 71 16872 1 . GLY 72 72 16872 1 . LEU 73 73 16872 1 . PHE 74 74 16872 1 . LYS 75 75 16872 1 . TRP 76 76 16872 1 . GLU 77 77 16872 1 . ARG 78 78 16872 1 . VAL 79 79 16872 1 . GLY 80 80 16872 1 . MET 81 81 16872 1 . LEU 82 82 16872 1 . LYS 83 83 16872 1 . GLU 84 84 16872 1 . LYS 85 85 16872 1 . THR 86 86 16872 1 . GLY 87 87 16872 1 . PRO 88 88 16872 1 . LYS 89 89 16872 1 . LEU 90 90 16872 1 . GLY 91 91 16872 1 . GLY 92 92 16872 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 16872 _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 no _Entity.Thiol_state 'not present' _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 . 16872 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 16872 _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 $Mcm10 . 8355 organism . 'Xenopus laevis' 'African clawed frog' . . Eukaryota Metazoa Xenopus laevis . . . . . . . . . . . . . . . . Mcm10 . . . . 16872 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 16872 _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 $Mcm10 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET32a-PPS . . . . . . 16872 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 16872 _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 . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _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 no _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 Tue Jun 9 16:52:42 2009 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/Zn/q+2 InChI InChI 1.02b 16872 ZN PTFCDOFLOPIGGS-UHFFFAOYAK InChIKey InChI 1.02b 16872 ZN [Zn++] SMILES CACTVS 3.341 16872 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 16872 ZN [Zn+2] SMILES ACDLabs 10.04 16872 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 16872 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16872 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 16872 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16872 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 . . . . . . . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 . . 16872 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_N-enriched_(920) _Sample.Sf_category sample _Sample.Sf_framecode N-enriched_(920) _Sample.Entry_ID 16872 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 entity_1 '[U-100% 15N]' . . 1 $Mcm10 . . 920 . . uM . . . . 16872 1 2 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 16872 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 16872 1 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16872 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16872 1 stop_ save_ save_N-enriched_(300) _Sample.Sf_category sample _Sample.Sf_framecode N-enriched_(300) _Sample.Entry_ID 16872 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 entity_1 '[U-100% 15N]' . . 1 $Mcm10 . . 300 . . uM . . . . 16872 2 2 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 16872 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 16872 2 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16872 2 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16872 2 stop_ save_ save_C-enriched_(920) _Sample.Sf_category sample _Sample.Sf_framecode C-enriched_(920) _Sample.Entry_ID 16872 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 entity_1 '[U-100% 13C]' . . 1 $Mcm10 . . 920 . . uM . . . . 16872 3 2 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 16872 3 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 16872 3 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16872 3 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16872 3 stop_ save_ save_NC-enriched_(920) _Sample.Sf_category sample _Sample.Sf_framecode NC-enriched_(920) _Sample.Entry_ID 16872 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 entity_1 '[U-100% 13C; U-100% 15N]' . . 1 $Mcm10 . . 920 . . uM . . . . 16872 4 2 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 16872 4 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 16872 4 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16872 4 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16872 4 stop_ save_ save_natural _Sample.Sf_category sample _Sample.Sf_framecode natural _Sample.Entry_ID 16872 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 entity_1 'natural abundance' . . 1 $Mcm10 . . 920 . . uM . . . . 16872 5 2 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 16872 5 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 16872 5 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16872 5 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16872 5 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 16872 _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' 0.2 . M 16872 1 pH 6.5 . pH 16872 1 pressure 1 . atm 16872 1 temperature 298 . K 16872 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16872 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16872 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16872 1 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 16872 _Software.ID 2 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 16872 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16872 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16872 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16872 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 16872 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16872 _Software.ID 4 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16872 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16872 4 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 16872 _Software.ID 5 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 16872 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16872 5 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 16872 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16872 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 16872 _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 Bruker DRX . 800 . . . 16872 1 2 spectrometer_2 Bruker DRX . 600 . . . 16872 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 16872 _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-15N HSQC' no . . . . . . . . . . 2 $N-enriched_(300) isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16872 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $C-enriched_(920) isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16872 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 5 $natural isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16872 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 5 $natural isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16872 1 5 '2D 1H-1H COSY' no . . . . . . . . . . 5 $natural isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16872 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 4 $NC-enriched_(920) isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16872 1 7 '3D HNCO' no . . . . . . . . . . 4 $NC-enriched_(920) isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16872 1 8 '3D HNCACB' no . . . . . . . . . . 4 $NC-enriched_(920) isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16872 1 9 '3D HBHA(CO)NH' no . . . . . . . . . . 4 $NC-enriched_(920) isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16872 1 10 '3D HNHA' no . . . . . . . . . . 1 $N-enriched_(920) isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16872 1 11 '3D H(CCO)NH' no . . . . . . . . . . 4 $NC-enriched_(920) isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16872 1 12 '3D C(CO)NH' no . . . . . . . . . . 4 $NC-enriched_(920) isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16872 1 13 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $N-enriched_(920) isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16872 1 14 '3D 1H-13C NOESY' no . . . . . . . . . . 3 $C-enriched_(920) isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16872 1 15 '3D (HB)CB(CGCD)HD' no . . . . . . . . . . 1 $N-enriched_(920) isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16872 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16872 _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 water protons . . . . ppm 4.7 na indirect 0.251449530 . . . . . . . . . 16872 1 H 1 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . . . . . 16872 1 N 15 water protons . . . . ppm 4.7 na indirect 0.101329118 . . . . . . . . . 16872 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16872 _Assigned_chem_shift_list.ID 1 _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 $chemical_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-15N HSQC' . . . 16872 1 2 '2D 1H-13C HSQC' . . . 16872 1 3 '2D 1H-1H TOCSY' . . . 16872 1 4 '2D 1H-1H NOESY' . . . 16872 1 5 '2D 1H-1H COSY' . . . 16872 1 6 '3D CBCA(CO)NH' . . . 16872 1 7 '3D HNCO' . . . 16872 1 8 '3D HNCACB' . . . 16872 1 9 '3D HBHA(CO)NH' . . . 16872 1 10 '3D HNHA' . . . 16872 1 11 '3D H(CCO)NH' . . . 16872 1 12 '3D C(CO)NH' . . . 16872 1 13 '3D 1H-15N NOESY' . . . 16872 1 14 '3D 1H-13C NOESY' . . . 16872 1 15 '3D (HB)CB(CGCD)HD' . . . 16872 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 2 2 PRO HA H 1 4.423 0.020 . 1 . . . . 2 PRO HA . 16872 1 2 . 1 1 2 2 PRO HB2 H 1 2.262 0.020 . 2 . . . . 2 PRO HB2 . 16872 1 3 . 1 1 2 2 PRO HB3 H 1 2.262 0.020 . 2 . . . . 2 PRO HB3 . 16872 1 4 . 1 1 2 2 PRO HD2 H 1 3.529 0.020 . 2 . . . . 2 PRO HD2 . 16872 1 5 . 1 1 2 2 PRO HD3 H 1 3.529 0.020 . 2 . . . . 2 PRO HD3 . 16872 1 6 . 1 1 2 2 PRO HG2 H 1 1.967 0.020 . 2 . . . . 2 PRO HG2 . 16872 1 7 . 1 1 2 2 PRO HG3 H 1 1.967 0.020 . 2 . . . . 2 PRO HG3 . 16872 1 8 . 1 1 2 2 PRO CA C 13 60.913 0.400 . 1 . . . . 2 PRO CA . 16872 1 9 . 1 1 2 2 PRO CB C 13 29.960 0.400 . 1 . . . . 2 PRO CB . 16872 1 10 . 1 1 2 2 PRO CD C 13 47.364 0.400 . 1 . . . . 2 PRO CD . 16872 1 11 . 1 1 2 2 PRO CG C 13 24.769 0.400 . 1 . . . . 2 PRO CG . 16872 1 12 . 1 1 3 3 MET H H 1 8.557 0.020 . 1 . . . . 3 MET H . 16872 1 13 . 1 1 3 3 MET HA H 1 4.429 0.020 . 1 . . . . 3 MET HA . 16872 1 14 . 1 1 3 3 MET HB2 H 1 2.030 0.020 . 2 . . . . 3 MET HB2 . 16872 1 15 . 1 1 3 3 MET HB3 H 1 2.030 0.020 . 2 . . . . 3 MET HB3 . 16872 1 16 . 1 1 3 3 MET HE1 H 1 2.048 0.020 . 1 . . . . 3 MET HE . 16872 1 17 . 1 1 3 3 MET HE2 H 1 2.048 0.020 . 1 . . . . 3 MET HE . 16872 1 18 . 1 1 3 3 MET HE3 H 1 2.048 0.020 . 1 . . . . 3 MET HE . 16872 1 19 . 1 1 3 3 MET HG2 H 1 2.542 0.020 . 2 . . . . 3 MET HG2 . 16872 1 20 . 1 1 3 3 MET HG3 H 1 2.542 0.020 . 2 . . . . 3 MET HG3 . 16872 1 21 . 1 1 3 3 MET CA C 13 53.403 0.400 . 1 . . . . 3 MET CA . 16872 1 22 . 1 1 3 3 MET CB C 13 30.600 0.400 . 1 . . . . 3 MET CB . 16872 1 23 . 1 1 3 3 MET CE C 13 14.613 0.400 . 1 . . . . 3 MET CE . 16872 1 24 . 1 1 3 3 MET CG C 13 29.712 0.400 . 1 . . . . 3 MET CG . 16872 1 25 . 1 1 3 3 MET N N 15 120.749 0.400 . 1 . . . . 3 MET N . 16872 1 26 . 1 1 4 4 GLY H H 1 8.351 0.020 . 1 . . . . 4 GLY H . 16872 1 27 . 1 1 4 4 GLY HA2 H 1 3.915 0.020 . 2 . . . . 4 GLY HA2 . 16872 1 28 . 1 1 4 4 GLY HA3 H 1 3.915 0.020 . 2 . . . . 4 GLY HA3 . 16872 1 29 . 1 1 4 4 GLY CA C 13 43.088 0.400 . 1 . . . . 4 GLY CA . 16872 1 30 . 1 1 4 4 GLY N N 15 109.862 0.400 . 1 . . . . 4 GLY N . 16872 1 31 . 1 1 5 5 MET H H 1 8.213 0.020 . 1 . . . . 5 MET H . 16872 1 32 . 1 1 5 5 MET HA H 1 4.419 0.020 . 1 . . . . 5 MET HA . 16872 1 33 . 1 1 5 5 MET HB2 H 1 2.004 0.020 . 2 . . . . 5 MET HB2 . 16872 1 34 . 1 1 5 5 MET HB3 H 1 1.949 0.020 . 2 . . . . 5 MET HB3 . 16872 1 35 . 1 1 5 5 MET HE1 H 1 2.021 0.020 . 1 . . . . 5 MET HE . 16872 1 36 . 1 1 5 5 MET HE2 H 1 2.021 0.020 . 1 . . . . 5 MET HE . 16872 1 37 . 1 1 5 5 MET HE3 H 1 2.021 0.020 . 1 . . . . 5 MET HE . 16872 1 38 . 1 1 5 5 MET HG2 H 1 2.556 0.020 . 2 . . . . 5 MET HG2 . 16872 1 39 . 1 1 5 5 MET HG3 H 1 2.467 0.020 . 2 . . . . 5 MET HG3 . 16872 1 40 . 1 1 5 5 MET CA C 13 53.354 0.400 . 1 . . . . 5 MET CA . 16872 1 41 . 1 1 5 5 MET CB C 13 30.589 0.400 . 1 . . . . 5 MET CB . 16872 1 42 . 1 1 5 5 MET CE C 13 14.802 0.400 . 1 . . . . 5 MET CE . 16872 1 43 . 1 1 5 5 MET CG C 13 29.728 0.400 . 1 . . . . 5 MET CG . 16872 1 44 . 1 1 5 5 MET N N 15 119.940 0.400 . 1 . . . . 5 MET N . 16872 1 45 . 1 1 6 6 GLN H H 1 8.430 0.020 . 1 . . . . 6 GLN H . 16872 1 46 . 1 1 6 6 GLN HA H 1 4.296 0.020 . 1 . . . . 6 GLN HA . 16872 1 47 . 1 1 6 6 GLN HB2 H 1 2.046 0.020 . 2 . . . . 6 GLN HB2 . 16872 1 48 . 1 1 6 6 GLN HB3 H 1 1.938 0.020 . 2 . . . . 6 GLN HB3 . 16872 1 49 . 1 1 6 6 GLN HE21 H 1 7.455 0.020 . 2 . . . . 6 GLN HE21 . 16872 1 50 . 1 1 6 6 GLN HE22 H 1 6.803 0.020 . 2 . . . . 6 GLN HE22 . 16872 1 51 . 1 1 6 6 GLN HG2 H 1 2.309 0.020 . 2 . . . . 6 GLN HG2 . 16872 1 52 . 1 1 6 6 GLN HG3 H 1 2.309 0.020 . 2 . . . . 6 GLN HG3 . 16872 1 53 . 1 1 6 6 GLN CA C 13 53.754 0.400 . 1 . . . . 6 GLN CA . 16872 1 54 . 1 1 6 6 GLN CB C 13 27.213 0.400 . 1 . . . . 6 GLN CB . 16872 1 55 . 1 1 6 6 GLN CG C 13 31.519 0.400 . 1 . . . . 6 GLN CG . 16872 1 56 . 1 1 6 6 GLN N N 15 121.266 0.400 . 1 . . . . 6 GLN N . 16872 1 57 . 1 1 6 6 GLN NE2 N 15 112.384 0.400 . 1 . . . . 6 GLN NE2 . 16872 1 58 . 1 1 7 7 SER H H 1 8.232 0.020 . 1 . . . . 7 SER H . 16872 1 59 . 1 1 7 7 SER HA H 1 4.421 0.020 . 1 . . . . 7 SER HA . 16872 1 60 . 1 1 7 7 SER HB2 H 1 3.746 0.020 . 2 . . . . 7 SER HB2 . 16872 1 61 . 1 1 7 7 SER HB3 H 1 3.746 0.020 . 2 . . . . 7 SER HB3 . 16872 1 62 . 1 1 7 7 SER CA C 13 55.869 0.400 . 1 . . . . 7 SER CA . 16872 1 63 . 1 1 7 7 SER CB C 13 61.563 0.400 . 1 . . . . 7 SER CB . 16872 1 64 . 1 1 7 7 SER N N 15 116.819 0.400 . 1 . . . . 7 SER N . 16872 1 65 . 1 1 8 8 ILE H H 1 8.151 0.020 . 1 . . . . 8 ILE H . 16872 1 66 . 1 1 8 8 ILE HA H 1 4.142 0.020 . 1 . . . . 8 ILE HA . 16872 1 67 . 1 1 8 8 ILE HB H 1 1.783 0.020 . 1 . . . . 8 ILE HB . 16872 1 68 . 1 1 8 8 ILE HD11 H 1 0.769 0.020 . 1 . . . . 8 ILE HD1 . 16872 1 69 . 1 1 8 8 ILE HD12 H 1 0.769 0.020 . 1 . . . . 8 ILE HD1 . 16872 1 70 . 1 1 8 8 ILE HD13 H 1 0.769 0.020 . 1 . . . . 8 ILE HD1 . 16872 1 71 . 1 1 8 8 ILE HG12 H 1 1.382 0.020 . 2 . . . . 8 ILE HG12 . 16872 1 72 . 1 1 8 8 ILE HG13 H 1 1.084 0.020 . 2 . . . . 8 ILE HG13 . 16872 1 73 . 1 1 8 8 ILE HG21 H 1 0.818 0.020 . 1 . . . . 8 ILE HG2 . 16872 1 74 . 1 1 8 8 ILE HG22 H 1 0.818 0.020 . 1 . . . . 8 ILE HG2 . 16872 1 75 . 1 1 8 8 ILE HG23 H 1 0.818 0.020 . 1 . . . . 8 ILE HG2 . 16872 1 76 . 1 1 8 8 ILE CA C 13 58.891 0.400 . 1 . . . . 8 ILE CA . 16872 1 77 . 1 1 8 8 ILE CB C 13 36.395 0.400 . 1 . . . . 8 ILE CB . 16872 1 78 . 1 1 8 8 ILE CD1 C 13 10.746 0.400 . 1 . . . . 8 ILE CD1 . 16872 1 79 . 1 1 8 8 ILE CG1 C 13 24.833 0.400 . 1 . . . . 8 ILE CG1 . 16872 1 80 . 1 1 8 8 ILE CG2 C 13 15.509 0.400 . 1 . . . . 8 ILE CG2 . 16872 1 81 . 1 1 8 8 ILE N N 15 122.332 0.400 . 1 . . . . 8 ILE N . 16872 1 82 . 1 1 9 9 ARG H H 1 8.429 0.020 . 1 . . . . 9 ARG H . 16872 1 83 . 1 1 9 9 ARG HA H 1 4.381 0.020 . 1 . . . . 9 ARG HA . 16872 1 84 . 1 1 9 9 ARG HB2 H 1 1.815 0.020 . 2 . . . . 9 ARG HB2 . 16872 1 85 . 1 1 9 9 ARG HB3 H 1 1.700 0.020 . 2 . . . . 9 ARG HB3 . 16872 1 86 . 1 1 9 9 ARG HD2 H 1 3.077 0.020 . 2 . . . . 9 ARG HD2 . 16872 1 87 . 1 1 9 9 ARG HD3 H 1 3.077 0.020 . 2 . . . . 9 ARG HD3 . 16872 1 88 . 1 1 9 9 ARG HE H 1 7.162 0.020 . 1 . . . . 9 ARG HE . 16872 1 89 . 1 1 9 9 ARG HG2 H 1 1.583 0.020 . 2 . . . . 9 ARG HG2 . 16872 1 90 . 1 1 9 9 ARG HG3 H 1 1.488 0.020 . 2 . . . . 9 ARG HG3 . 16872 1 91 . 1 1 9 9 ARG CA C 13 54.124 0.400 . 1 . . . . 9 ARG CA . 16872 1 92 . 1 1 9 9 ARG CB C 13 28.958 0.400 . 1 . . . . 9 ARG CB . 16872 1 93 . 1 1 9 9 ARG CD C 13 41.047 0.400 . 1 . . . . 9 ARG CD . 16872 1 94 . 1 1 9 9 ARG CG C 13 25.011 0.400 . 1 . . . . 9 ARG CG . 16872 1 95 . 1 1 9 9 ARG N N 15 123.716 0.400 . 1 . . . . 9 ARG N . 16872 1 96 . 1 1 9 9 ARG NE N 15 84.321 0.400 . 1 . . . . 9 ARG NE . 16872 1 97 . 1 1 10 10 GLU H H 1 8.112 0.020 . 1 . . . . 10 GLU H . 16872 1 98 . 1 1 10 10 GLU HA H 1 4.682 0.020 . 1 . . . . 10 GLU HA . 16872 1 99 . 1 1 10 10 GLU HB2 H 1 1.974 0.020 . 2 . . . . 10 GLU HB2 . 16872 1 100 . 1 1 10 10 GLU HB3 H 1 1.822 0.020 . 2 . . . . 10 GLU HB3 . 16872 1 101 . 1 1 10 10 GLU HG2 H 1 2.109 0.020 . 2 . . . . 10 GLU HG2 . 16872 1 102 . 1 1 10 10 GLU HG3 H 1 2.109 0.020 . 2 . . . . 10 GLU HG3 . 16872 1 103 . 1 1 10 10 GLU CA C 13 53.616 0.400 . 1 . . . . 10 GLU CA . 16872 1 104 . 1 1 10 10 GLU CB C 13 28.937 0.400 . 1 . . . . 10 GLU CB . 16872 1 105 . 1 1 10 10 GLU CG C 13 33.401 0.400 . 1 . . . . 10 GLU CG . 16872 1 106 . 1 1 10 10 GLU N N 15 120.401 0.400 . 1 . . . . 10 GLU N . 16872 1 107 . 1 1 11 11 GLN H H 1 8.507 0.020 . 1 . . . . 11 GLN H . 16872 1 108 . 1 1 11 11 GLN HA H 1 4.597 0.020 . 1 . . . . 11 GLN HA . 16872 1 109 . 1 1 11 11 GLN HB2 H 1 2.123 0.020 . 2 . . . . 11 GLN HB2 . 16872 1 110 . 1 1 11 11 GLN HB3 H 1 2.123 0.020 . 2 . . . . 11 GLN HB3 . 16872 1 111 . 1 1 11 11 GLN HE21 H 1 7.537 0.020 . 2 . . . . 11 GLN HE21 . 16872 1 112 . 1 1 11 11 GLN HE22 H 1 6.820 0.020 . 2 . . . . 11 GLN HE22 . 16872 1 113 . 1 1 11 11 GLN HG2 H 1 2.398 0.020 . 2 . . . . 11 GLN HG2 . 16872 1 114 . 1 1 11 11 GLN HG3 H 1 2.398 0.020 . 2 . . . . 11 GLN HG3 . 16872 1 115 . 1 1 11 11 GLN CA C 13 52.889 0.400 . 1 . . . . 11 GLN CA . 16872 1 116 . 1 1 11 11 GLN CB C 13 29.537 0.400 . 1 . . . . 11 GLN CB . 16872 1 117 . 1 1 11 11 GLN CG C 13 31.669 0.400 . 1 . . . . 11 GLN CG . 16872 1 118 . 1 1 11 11 GLN N N 15 120.678 0.400 . 1 . . . . 11 GLN N . 16872 1 119 . 1 1 11 11 GLN NE2 N 15 111.967 0.400 . 1 . . . . 11 GLN NE2 . 16872 1 120 . 1 1 12 12 SER H H 1 8.618 0.020 . 1 . . . . 12 SER H . 16872 1 121 . 1 1 12 12 SER HA H 1 4.895 0.020 . 1 . . . . 12 SER HA . 16872 1 122 . 1 1 12 12 SER HB2 H 1 3.877 0.020 . 2 . . . . 12 SER HB2 . 16872 1 123 . 1 1 12 12 SER HB3 H 1 3.877 0.020 . 2 . . . . 12 SER HB3 . 16872 1 124 . 1 1 12 12 SER CA C 13 56.385 0.400 . 1 . . . . 12 SER CA . 16872 1 125 . 1 1 12 12 SER CB C 13 61.675 0.400 . 1 . . . . 12 SER CB . 16872 1 126 . 1 1 12 12 SER N N 15 120.470 0.400 . 1 . . . . 12 SER N . 16872 1 127 . 1 1 13 13 CYS H H 1 8.611 0.020 . 1 . . . . 13 CYS H . 16872 1 128 . 1 1 13 13 CYS HA H 1 4.874 0.020 . 1 . . . . 13 CYS HA . 16872 1 129 . 1 1 13 13 CYS HB2 H 1 2.987 0.020 . 2 . . . . 13 CYS HB2 . 16872 1 130 . 1 1 13 13 CYS HB3 H 1 2.918 0.020 . 2 . . . . 13 CYS HB3 . 16872 1 131 . 1 1 13 13 CYS CA C 13 54.098 0.400 . 1 . . . . 13 CYS CA . 16872 1 132 . 1 1 13 13 CYS CB C 13 28.287 0.400 . 1 . . . . 13 CYS CB . 16872 1 133 . 1 1 13 13 CYS N N 15 119.756 0.400 . 1 . . . . 13 CYS N . 16872 1 134 . 1 1 14 14 ARG H H 1 8.529 0.020 . 1 . . . . 14 ARG H . 16872 1 135 . 1 1 14 14 ARG HA H 1 4.867 0.020 . 1 . . . . 14 ARG HA . 16872 1 136 . 1 1 14 14 ARG HB2 H 1 1.940 0.020 . 2 . . . . 14 ARG HB2 . 16872 1 137 . 1 1 14 14 ARG HB3 H 1 1.800 0.020 . 2 . . . . 14 ARG HB3 . 16872 1 138 . 1 1 14 14 ARG HD2 H 1 3.134 0.020 . 2 . . . . 14 ARG HD2 . 16872 1 139 . 1 1 14 14 ARG HD3 H 1 3.064 0.020 . 2 . . . . 14 ARG HD3 . 16872 1 140 . 1 1 14 14 ARG HE H 1 6.955 0.020 . 1 . . . . 14 ARG HE . 16872 1 141 . 1 1 14 14 ARG HG2 H 1 1.748 0.020 . 2 . . . . 14 ARG HG2 . 16872 1 142 . 1 1 14 14 ARG HG3 H 1 1.748 0.020 . 2 . . . . 14 ARG HG3 . 16872 1 143 . 1 1 14 14 ARG CA C 13 53.436 0.400 . 1 . . . . 14 ARG CA . 16872 1 144 . 1 1 14 14 ARG CB C 13 28.462 0.400 . 1 . . . . 14 ARG CB . 16872 1 145 . 1 1 14 14 ARG CD C 13 40.736 0.400 . 1 . . . . 14 ARG CD . 16872 1 146 . 1 1 14 14 ARG CG C 13 24.696 0.400 . 1 . . . . 14 ARG CG . 16872 1 147 . 1 1 14 14 ARG N N 15 122.881 0.400 . 1 . . . . 14 ARG N . 16872 1 148 . 1 1 14 14 ARG NE N 15 84.068 0.400 . 1 . . . . 14 ARG NE . 16872 1 149 . 1 1 15 15 VAL H H 1 8.896 0.020 . 1 . . . . 15 VAL H . 16872 1 150 . 1 1 15 15 VAL HA H 1 4.663 0.020 . 1 . . . . 15 VAL HA . 16872 1 151 . 1 1 15 15 VAL HB H 1 1.624 0.020 . 1 . . . . 15 VAL HB . 16872 1 152 . 1 1 15 15 VAL HG11 H 1 0.506 0.020 . 2 . . . . 15 VAL HG1 . 16872 1 153 . 1 1 15 15 VAL HG12 H 1 0.506 0.020 . 2 . . . . 15 VAL HG1 . 16872 1 154 . 1 1 15 15 VAL HG13 H 1 0.506 0.020 . 2 . . . . 15 VAL HG1 . 16872 1 155 . 1 1 15 15 VAL HG21 H 1 -0.200 0.020 . 2 . . . . 15 VAL HG2 . 16872 1 156 . 1 1 15 15 VAL HG22 H 1 -0.200 0.020 . 2 . . . . 15 VAL HG2 . 16872 1 157 . 1 1 15 15 VAL HG23 H 1 -0.200 0.020 . 2 . . . . 15 VAL HG2 . 16872 1 158 . 1 1 15 15 VAL CA C 13 56.802 0.400 . 1 . . . . 15 VAL CA . 16872 1 159 . 1 1 15 15 VAL CB C 13 32.265 0.400 . 1 . . . . 15 VAL CB . 16872 1 160 . 1 1 15 15 VAL CG1 C 13 20.928 0.400 . 1 . . . . 15 VAL CG1 . 16872 1 161 . 1 1 15 15 VAL CG2 C 13 14.626 0.400 . 1 . . . . 15 VAL CG2 . 16872 1 162 . 1 1 15 15 VAL N N 15 117.718 0.400 . 1 . . . . 15 VAL N . 16872 1 163 . 1 1 16 16 VAL H H 1 8.393 0.020 . 1 . . . . 16 VAL H . 16872 1 164 . 1 1 16 16 VAL HA H 1 4.437 0.020 . 1 . . . . 16 VAL HA . 16872 1 165 . 1 1 16 16 VAL HB H 1 -0.255 0.020 . 1 . . . . 16 VAL HB . 16872 1 166 . 1 1 16 16 VAL HG11 H 1 -0.407 0.020 . 2 . . . . 16 VAL HG1 . 16872 1 167 . 1 1 16 16 VAL HG12 H 1 -0.407 0.020 . 2 . . . . 16 VAL HG1 . 16872 1 168 . 1 1 16 16 VAL HG13 H 1 -0.407 0.020 . 2 . . . . 16 VAL HG1 . 16872 1 169 . 1 1 16 16 VAL HG21 H 1 -0.154 0.020 . 2 . . . . 16 VAL HG2 . 16872 1 170 . 1 1 16 16 VAL HG22 H 1 -0.154 0.020 . 2 . . . . 16 VAL HG2 . 16872 1 171 . 1 1 16 16 VAL HG23 H 1 -0.154 0.020 . 2 . . . . 16 VAL HG2 . 16872 1 172 . 1 1 16 16 VAL CA C 13 55.420 0.400 . 1 . . . . 16 VAL CA . 16872 1 173 . 1 1 16 16 VAL CB C 13 31.387 0.400 . 1 . . . . 16 VAL CB . 16872 1 174 . 1 1 16 16 VAL CG1 C 13 19.263 0.400 . 1 . . . . 16 VAL CG1 . 16872 1 175 . 1 1 16 16 VAL CG2 C 13 16.003 0.400 . 1 . . . . 16 VAL CG2 . 16872 1 176 . 1 1 16 16 VAL N N 15 116.866 0.400 . 1 . . . . 16 VAL N . 16872 1 177 . 1 1 17 17 THR H H 1 8.282 0.020 . 1 . . . . 17 THR H . 16872 1 178 . 1 1 17 17 THR HA H 1 5.240 0.020 . 1 . . . . 17 THR HA . 16872 1 179 . 1 1 17 17 THR HB H 1 3.722 0.020 . 1 . . . . 17 THR HB . 16872 1 180 . 1 1 17 17 THR HG21 H 1 0.868 0.020 . 1 . . . . 17 THR HG2 . 16872 1 181 . 1 1 17 17 THR HG22 H 1 0.868 0.020 . 1 . . . . 17 THR HG2 . 16872 1 182 . 1 1 17 17 THR HG23 H 1 0.868 0.020 . 1 . . . . 17 THR HG2 . 16872 1 183 . 1 1 17 17 THR CA C 13 58.381 0.400 . 1 . . . . 17 THR CA . 16872 1 184 . 1 1 17 17 THR CB C 13 69.399 0.400 . 1 . . . . 17 THR CB . 16872 1 185 . 1 1 17 17 THR CG2 C 13 18.267 0.400 . 1 . . . . 17 THR CG2 . 16872 1 186 . 1 1 17 17 THR N N 15 122.403 0.400 . 1 . . . . 17 THR N . 16872 1 187 . 1 1 18 18 CYS H H 1 7.861 0.020 . 1 . . . . 18 CYS H . 16872 1 188 . 1 1 18 18 CYS HA H 1 4.565 0.020 . 1 . . . . 18 CYS HA . 16872 1 189 . 1 1 18 18 CYS HB2 H 1 2.263 0.020 . 2 . . . . 18 CYS HB2 . 16872 1 190 . 1 1 18 18 CYS HB3 H 1 1.972 0.020 . 2 . . . . 18 CYS HB3 . 16872 1 191 . 1 1 18 18 CYS CA C 13 56.248 0.400 . 1 . . . . 18 CYS CA . 16872 1 192 . 1 1 18 18 CYS CB C 13 26.724 0.400 . 1 . . . . 18 CYS CB . 16872 1 193 . 1 1 18 18 CYS N N 15 128.069 0.400 . 1 . . . . 18 CYS N . 16872 1 194 . 1 1 19 19 LYS H H 1 9.221 0.020 . 1 . . . . 19 LYS H . 16872 1 195 . 1 1 19 19 LYS HA H 1 3.976 0.020 . 1 . . . . 19 LYS HA . 16872 1 196 . 1 1 19 19 LYS HB2 H 1 1.856 0.020 . 2 . . . . 19 LYS HB2 . 16872 1 197 . 1 1 19 19 LYS HB3 H 1 1.815 0.020 . 2 . . . . 19 LYS HB3 . 16872 1 198 . 1 1 19 19 LYS HD2 H 1 1.544 0.020 . 2 . . . . 19 LYS HD2 . 16872 1 199 . 1 1 19 19 LYS HD3 H 1 1.544 0.020 . 2 . . . . 19 LYS HD3 . 16872 1 200 . 1 1 19 19 LYS HE2 H 1 2.748 0.020 . 2 . . . . 19 LYS HE2 . 16872 1 201 . 1 1 19 19 LYS HE3 H 1 2.748 0.020 . 2 . . . . 19 LYS HE3 . 16872 1 202 . 1 1 19 19 LYS HG2 H 1 1.418 0.020 . 2 . . . . 19 LYS HG2 . 16872 1 203 . 1 1 19 19 LYS HG3 H 1 1.320 0.020 . 2 . . . . 19 LYS HG3 . 16872 1 204 . 1 1 19 19 LYS CA C 13 56.113 0.400 . 1 . . . . 19 LYS CA . 16872 1 205 . 1 1 19 19 LYS CB C 13 29.811 0.400 . 1 . . . . 19 LYS CB . 16872 1 206 . 1 1 19 19 LYS CD C 13 26.705 0.400 . 1 . . . . 19 LYS CD . 16872 1 207 . 1 1 19 19 LYS CE C 13 39.286 0.400 . 1 . . . . 19 LYS CE . 16872 1 208 . 1 1 19 19 LYS CG C 13 23.125 0.400 . 1 . . . . 19 LYS CG . 16872 1 209 . 1 1 19 19 LYS N N 15 129.901 0.400 . 1 . . . . 19 LYS N . 16872 1 210 . 1 1 20 20 THR H H 1 8.014 0.020 . 1 . . . . 20 THR H . 16872 1 211 . 1 1 20 20 THR HA H 1 3.822 0.020 . 1 . . . . 20 THR HA . 16872 1 212 . 1 1 20 20 THR HB H 1 3.548 0.020 . 1 . . . . 20 THR HB . 16872 1 213 . 1 1 20 20 THR HG21 H 1 0.516 0.020 . 1 . . . . 20 THR HG2 . 16872 1 214 . 1 1 20 20 THR HG22 H 1 0.516 0.020 . 1 . . . . 20 THR HG2 . 16872 1 215 . 1 1 20 20 THR HG23 H 1 0.516 0.020 . 1 . . . . 20 THR HG2 . 16872 1 216 . 1 1 20 20 THR CA C 13 64.192 0.400 . 1 . . . . 20 THR CA . 16872 1 217 . 1 1 20 20 THR CB C 13 67.542 0.400 . 1 . . . . 20 THR CB . 16872 1 218 . 1 1 20 20 THR CG2 C 13 18.322 0.400 . 1 . . . . 20 THR CG2 . 16872 1 219 . 1 1 20 20 THR N N 15 119.181 0.400 . 1 . . . . 20 THR N . 16872 1 220 . 1 1 21 21 CYS H H 1 8.885 0.020 . 1 . . . . 21 CYS H . 16872 1 221 . 1 1 21 21 CYS HA H 1 3.939 0.020 . 1 . . . . 21 CYS HA . 16872 1 222 . 1 1 21 21 CYS HB2 H 1 3.178 0.020 . 2 . . . . 21 CYS HB2 . 16872 1 223 . 1 1 21 21 CYS HB3 H 1 2.707 0.020 . 2 . . . . 21 CYS HB3 . 16872 1 224 . 1 1 21 21 CYS CA C 13 59.861 0.400 . 1 . . . . 21 CYS CA . 16872 1 225 . 1 1 21 21 CYS CB C 13 29.820 0.400 . 1 . . . . 21 CYS CB . 16872 1 226 . 1 1 21 21 CYS N N 15 122.235 0.400 . 1 . . . . 21 CYS N . 16872 1 227 . 1 1 22 22 LYS H H 1 7.989 0.020 . 1 . . . . 22 LYS H . 16872 1 228 . 1 1 22 22 LYS HA H 1 3.773 0.020 . 1 . . . . 22 LYS HA . 16872 1 229 . 1 1 22 22 LYS HB2 H 1 2.182 0.020 . 2 . . . . 22 LYS HB2 . 16872 1 230 . 1 1 22 22 LYS HB3 H 1 1.666 0.020 . 2 . . . . 22 LYS HB3 . 16872 1 231 . 1 1 22 22 LYS HD2 H 1 1.550 0.020 . 2 . . . . 22 LYS HD2 . 16872 1 232 . 1 1 22 22 LYS HD3 H 1 1.550 0.020 . 2 . . . . 22 LYS HD3 . 16872 1 233 . 1 1 22 22 LYS HE2 H 1 2.924 0.020 . 2 . . . . 22 LYS HE2 . 16872 1 234 . 1 1 22 22 LYS HE3 H 1 2.924 0.020 . 2 . . . . 22 LYS HE3 . 16872 1 235 . 1 1 22 22 LYS HG2 H 1 1.154 0.020 . 2 . . . . 22 LYS HG2 . 16872 1 236 . 1 1 22 22 LYS HG3 H 1 1.154 0.020 . 2 . . . . 22 LYS HG3 . 16872 1 237 . 1 1 22 22 LYS CA C 13 55.071 0.400 . 1 . . . . 22 LYS CA . 16872 1 238 . 1 1 22 22 LYS CB C 13 26.004 0.400 . 1 . . . . 22 LYS CB . 16872 1 239 . 1 1 22 22 LYS CD C 13 26.780 0.400 . 1 . . . . 22 LYS CD . 16872 1 240 . 1 1 22 22 LYS CE C 13 40.034 0.400 . 1 . . . . 22 LYS CE . 16872 1 241 . 1 1 22 22 LYS CG C 13 22.470 0.400 . 1 . . . . 22 LYS CG . 16872 1 242 . 1 1 22 22 LYS N N 15 115.197 0.400 . 1 . . . . 22 LYS N . 16872 1 243 . 1 1 23 23 TYR H H 1 6.888 0.020 . 1 . . . . 23 TYR H . 16872 1 244 . 1 1 23 23 TYR HA H 1 4.940 0.020 . 1 . . . . 23 TYR HA . 16872 1 245 . 1 1 23 23 TYR HB2 H 1 2.815 0.020 . 2 . . . . 23 TYR HB2 . 16872 1 246 . 1 1 23 23 TYR HB3 H 1 2.714 0.020 . 2 . . . . 23 TYR HB3 . 16872 1 247 . 1 1 23 23 TYR HD1 H 1 6.627 0.020 . 1 . . . . 23 TYR HD1 . 16872 1 248 . 1 1 23 23 TYR HD2 H 1 6.627 0.020 . 1 . . . . 23 TYR HD2 . 16872 1 249 . 1 1 23 23 TYR HE1 H 1 6.660 0.020 . 1 . . . . 23 TYR HE1 . 16872 1 250 . 1 1 23 23 TYR HE2 H 1 6.660 0.020 . 1 . . . . 23 TYR HE2 . 16872 1 251 . 1 1 23 23 TYR CA C 13 54.018 0.400 . 1 . . . . 23 TYR CA . 16872 1 252 . 1 1 23 23 TYR CB C 13 38.862 0.400 . 1 . . . . 23 TYR CB . 16872 1 253 . 1 1 23 23 TYR N N 15 114.042 0.400 . 1 . . . . 23 TYR N . 16872 1 254 . 1 1 24 24 THR H H 1 8.526 0.020 . 1 . . . . 24 THR H . 16872 1 255 . 1 1 24 24 THR HA H 1 5.394 0.020 . 1 . . . . 24 THR HA . 16872 1 256 . 1 1 24 24 THR HB H 1 3.679 0.020 . 1 . . . . 24 THR HB . 16872 1 257 . 1 1 24 24 THR HG21 H 1 0.901 0.020 . 1 . . . . 24 THR HG2 . 16872 1 258 . 1 1 24 24 THR HG22 H 1 0.901 0.020 . 1 . . . . 24 THR HG2 . 16872 1 259 . 1 1 24 24 THR HG23 H 1 0.901 0.020 . 1 . . . . 24 THR HG2 . 16872 1 260 . 1 1 24 24 THR CA C 13 59.592 0.400 . 1 . . . . 24 THR CA . 16872 1 261 . 1 1 24 24 THR CB C 13 68.901 0.400 . 1 . . . . 24 THR CB . 16872 1 262 . 1 1 24 24 THR CG2 C 13 18.648 0.400 . 1 . . . . 24 THR CG2 . 16872 1 263 . 1 1 24 24 THR N N 15 117.576 0.400 . 1 . . . . 24 THR N . 16872 1 264 . 1 1 25 25 HIS H H 1 9.117 0.020 . 1 . . . . 25 HIS H . 16872 1 265 . 1 1 25 25 HIS HA H 1 4.818 0.020 . 1 . . . . 25 HIS HA . 16872 1 266 . 1 1 25 25 HIS HB2 H 1 3.307 0.020 . 2 . . . . 25 HIS HB2 . 16872 1 267 . 1 1 25 25 HIS HB3 H 1 2.856 0.020 . 2 . . . . 25 HIS HB3 . 16872 1 268 . 1 1 25 25 HIS HD2 H 1 7.031 0.020 . 1 . . . . 25 HIS HD2 . 16872 1 269 . 1 1 25 25 HIS CA C 13 51.709 0.400 . 1 . . . . 25 HIS CA . 16872 1 270 . 1 1 25 25 HIS CB C 13 32.810 0.400 . 1 . . . . 25 HIS CB . 16872 1 271 . 1 1 25 25 HIS N N 15 125.384 0.400 . 1 . . . . 25 HIS N . 16872 1 272 . 1 1 26 26 PHE H H 1 7.691 0.020 . 1 . . . . 26 PHE H . 16872 1 273 . 1 1 26 26 PHE HA H 1 4.394 0.020 . 1 . . . . 26 PHE HA . 16872 1 274 . 1 1 26 26 PHE HB2 H 1 3.311 0.020 . 2 . . . . 26 PHE HB2 . 16872 1 275 . 1 1 26 26 PHE HB3 H 1 2.772 0.020 . 2 . . . . 26 PHE HB3 . 16872 1 276 . 1 1 26 26 PHE HD1 H 1 7.245 0.020 . 1 . . . . 26 PHE HD1 . 16872 1 277 . 1 1 26 26 PHE HD2 H 1 7.245 0.020 . 1 . . . . 26 PHE HD2 . 16872 1 278 . 1 1 26 26 PHE HE1 H 1 6.878 0.020 . 1 . . . . 26 PHE HE1 . 16872 1 279 . 1 1 26 26 PHE HE2 H 1 6.878 0.020 . 1 . . . . 26 PHE HE2 . 16872 1 280 . 1 1 26 26 PHE CA C 13 58.636 0.400 . 1 . . . . 26 PHE CA . 16872 1 281 . 1 1 26 26 PHE CB C 13 37.207 0.400 . 1 . . . . 26 PHE CB . 16872 1 282 . 1 1 26 26 PHE N N 15 117.961 0.400 . 1 . . . . 26 PHE N . 16872 1 283 . 1 1 27 27 LYS H H 1 7.494 0.020 . 1 . . . . 27 LYS H . 16872 1 284 . 1 1 27 27 LYS HA H 1 4.658 0.020 . 1 . . . . 27 LYS HA . 16872 1 285 . 1 1 27 27 LYS HB2 H 1 1.848 0.020 . 2 . . . . 27 LYS HB2 . 16872 1 286 . 1 1 27 27 LYS HB3 H 1 1.848 0.020 . 2 . . . . 27 LYS HB3 . 16872 1 287 . 1 1 27 27 LYS HD2 H 1 1.744 0.020 . 2 . . . . 27 LYS HD2 . 16872 1 288 . 1 1 27 27 LYS HD3 H 1 1.744 0.020 . 2 . . . . 27 LYS HD3 . 16872 1 289 . 1 1 27 27 LYS HE2 H 1 2.962 0.020 . 2 . . . . 27 LYS HE2 . 16872 1 290 . 1 1 27 27 LYS HE3 H 1 2.962 0.020 . 2 . . . . 27 LYS HE3 . 16872 1 291 . 1 1 27 27 LYS HG2 H 1 1.372 0.020 . 2 . . . . 27 LYS HG2 . 16872 1 292 . 1 1 27 27 LYS HG3 H 1 1.279 0.020 . 2 . . . . 27 LYS HG3 . 16872 1 293 . 1 1 27 27 LYS CA C 13 50.986 0.400 . 1 . . . . 27 LYS CA . 16872 1 294 . 1 1 27 27 LYS CB C 13 31.754 0.400 . 1 . . . . 27 LYS CB . 16872 1 295 . 1 1 27 27 LYS CG C 13 21.418 0.400 . 1 . . . . 27 LYS CG . 16872 1 296 . 1 1 27 27 LYS N N 15 113.377 0.400 . 1 . . . . 27 LYS N . 16872 1 297 . 1 1 28 28 PRO HA H 1 4.427 0.020 . 1 . . . . 28 PRO HA . 16872 1 298 . 1 1 28 28 PRO HB2 H 1 1.399 0.020 . 2 . . . . 28 PRO HB2 . 16872 1 299 . 1 1 28 28 PRO HB3 H 1 1.176 0.020 . 2 . . . . 28 PRO HB3 . 16872 1 300 . 1 1 28 28 PRO HD2 H 1 3.739 0.020 . 2 . . . . 28 PRO HD2 . 16872 1 301 . 1 1 28 28 PRO HD3 H 1 3.409 0.020 . 2 . . . . 28 PRO HD3 . 16872 1 302 . 1 1 28 28 PRO HG2 H 1 1.755 0.020 . 2 . . . . 28 PRO HG2 . 16872 1 303 . 1 1 28 28 PRO HG3 H 1 1.382 0.020 . 2 . . . . 28 PRO HG3 . 16872 1 304 . 1 1 28 28 PRO CA C 13 59.328 0.400 . 1 . . . . 28 PRO CA . 16872 1 305 . 1 1 28 28 PRO CB C 13 28.848 0.400 . 1 . . . . 28 PRO CB . 16872 1 306 . 1 1 28 28 PRO CD C 13 47.735 0.400 . 1 . . . . 28 PRO CD . 16872 1 307 . 1 1 28 28 PRO CG C 13 24.042 0.400 . 1 . . . . 28 PRO CG . 16872 1 308 . 1 1 29 29 LYS H H 1 7.823 0.020 . 1 . . . . 29 LYS H . 16872 1 309 . 1 1 29 29 LYS HA H 1 4.118 0.020 . 1 . . . . 29 LYS HA . 16872 1 310 . 1 1 29 29 LYS HB2 H 1 2.336 0.020 . 2 . . . . 29 LYS HB2 . 16872 1 311 . 1 1 29 29 LYS HB3 H 1 1.995 0.020 . 2 . . . . 29 LYS HB3 . 16872 1 312 . 1 1 29 29 LYS HD2 H 1 1.562 0.020 . 2 . . . . 29 LYS HD2 . 16872 1 313 . 1 1 29 29 LYS HD3 H 1 1.562 0.020 . 2 . . . . 29 LYS HD3 . 16872 1 314 . 1 1 29 29 LYS HE2 H 1 2.593 0.020 . 2 . . . . 29 LYS HE2 . 16872 1 315 . 1 1 29 29 LYS HE3 H 1 2.572 0.020 . 2 . . . . 29 LYS HE3 . 16872 1 316 . 1 1 29 29 LYS HG2 H 1 1.314 0.020 . 2 . . . . 29 LYS HG2 . 16872 1 317 . 1 1 29 29 LYS HG3 H 1 1.273 0.020 . 2 . . . . 29 LYS HG3 . 16872 1 318 . 1 1 29 29 LYS CA C 13 54.708 0.400 . 1 . . . . 29 LYS CA . 16872 1 319 . 1 1 29 29 LYS CB C 13 30.800 0.400 . 1 . . . . 29 LYS CB . 16872 1 320 . 1 1 29 29 LYS CD C 13 27.262 0.400 . 1 . . . . 29 LYS CD . 16872 1 321 . 1 1 29 29 LYS CE C 13 39.604 0.400 . 1 . . . . 29 LYS CE . 16872 1 322 . 1 1 29 29 LYS CG C 13 23.328 0.400 . 1 . . . . 29 LYS CG . 16872 1 323 . 1 1 29 29 LYS N N 15 121.167 0.400 . 1 . . . . 29 LYS N . 16872 1 324 . 1 1 30 30 GLU H H 1 8.989 0.020 . 1 . . . . 30 GLU H . 16872 1 325 . 1 1 30 30 GLU HA H 1 3.867 0.020 . 1 . . . . 30 GLU HA . 16872 1 326 . 1 1 30 30 GLU HB2 H 1 2.020 0.020 . 2 . . . . 30 GLU HB2 . 16872 1 327 . 1 1 30 30 GLU HB3 H 1 2.020 0.020 . 2 . . . . 30 GLU HB3 . 16872 1 328 . 1 1 30 30 GLU HG2 H 1 2.337 0.020 . 2 . . . . 30 GLU HG2 . 16872 1 329 . 1 1 30 30 GLU HG3 H 1 2.337 0.020 . 2 . . . . 30 GLU HG3 . 16872 1 330 . 1 1 30 30 GLU CA C 13 58.140 0.400 . 1 . . . . 30 GLU CA . 16872 1 331 . 1 1 30 30 GLU CB C 13 26.642 0.400 . 1 . . . . 30 GLU CB . 16872 1 332 . 1 1 30 30 GLU CG C 13 34.286 0.400 . 1 . . . . 30 GLU CG . 16872 1 333 . 1 1 30 30 GLU N N 15 123.457 0.400 . 1 . . . . 30 GLU N . 16872 1 334 . 1 1 31 31 THR H H 1 7.853 0.020 . 1 . . . . 31 THR H . 16872 1 335 . 1 1 31 31 THR HA H 1 4.030 0.020 . 1 . . . . 31 THR HA . 16872 1 336 . 1 1 31 31 THR HB H 1 4.042 0.020 . 1 . . . . 31 THR HB . 16872 1 337 . 1 1 31 31 THR HG21 H 1 1.152 0.020 . 1 . . . . 31 THR HG2 . 16872 1 338 . 1 1 31 31 THR HG22 H 1 1.152 0.020 . 1 . . . . 31 THR HG2 . 16872 1 339 . 1 1 31 31 THR HG23 H 1 1.152 0.020 . 1 . . . . 31 THR HG2 . 16872 1 340 . 1 1 31 31 THR CA C 13 62.124 0.400 . 1 . . . . 31 THR CA . 16872 1 341 . 1 1 31 31 THR CB C 13 65.893 0.400 . 1 . . . . 31 THR CB . 16872 1 342 . 1 1 31 31 THR CG2 C 13 20.443 0.400 . 1 . . . . 31 THR CG2 . 16872 1 343 . 1 1 31 31 THR N N 15 109.542 0.400 . 1 . . . . 31 THR N . 16872 1 344 . 1 1 32 32 CYS H H 1 6.780 0.020 . 1 . . . . 32 CYS H . 16872 1 345 . 1 1 32 32 CYS HA H 1 2.573 0.020 . 1 . . . . 32 CYS HA . 16872 1 346 . 1 1 32 32 CYS HB2 H 1 2.974 0.020 . 2 . . . . 32 CYS HB2 . 16872 1 347 . 1 1 32 32 CYS HB3 H 1 2.925 0.020 . 2 . . . . 32 CYS HB3 . 16872 1 348 . 1 1 32 32 CYS CA C 13 60.251 0.400 . 1 . . . . 32 CYS CA . 16872 1 349 . 1 1 32 32 CYS CB C 13 26.100 0.400 . 1 . . . . 32 CYS CB . 16872 1 350 . 1 1 32 32 CYS N N 15 120.601 0.400 . 1 . . . . 32 CYS N . 16872 1 351 . 1 1 33 33 VAL H H 1 7.080 0.020 . 1 . . . . 33 VAL H . 16872 1 352 . 1 1 33 33 VAL HA H 1 3.861 0.020 . 1 . . . . 33 VAL HA . 16872 1 353 . 1 1 33 33 VAL HB H 1 2.192 0.020 . 1 . . . . 33 VAL HB . 16872 1 354 . 1 1 33 33 VAL HG11 H 1 0.880 0.020 . 2 . . . . 33 VAL HG1 . 16872 1 355 . 1 1 33 33 VAL HG12 H 1 0.880 0.020 . 2 . . . . 33 VAL HG1 . 16872 1 356 . 1 1 33 33 VAL HG13 H 1 0.880 0.020 . 2 . . . . 33 VAL HG1 . 16872 1 357 . 1 1 33 33 VAL HG21 H 1 0.997 0.020 . 2 . . . . 33 VAL HG2 . 16872 1 358 . 1 1 33 33 VAL HG22 H 1 0.997 0.020 . 2 . . . . 33 VAL HG2 . 16872 1 359 . 1 1 33 33 VAL HG23 H 1 0.997 0.020 . 2 . . . . 33 VAL HG2 . 16872 1 360 . 1 1 33 33 VAL CA C 13 63.438 0.400 . 1 . . . . 33 VAL CA . 16872 1 361 . 1 1 33 33 VAL CB C 13 29.627 0.400 . 1 . . . . 33 VAL CB . 16872 1 362 . 1 1 33 33 VAL CG1 C 13 19.352 0.400 . 1 . . . . 33 VAL CG1 . 16872 1 363 . 1 1 33 33 VAL CG2 C 13 18.747 0.400 . 1 . . . . 33 VAL CG2 . 16872 1 364 . 1 1 33 33 VAL N N 15 117.475 0.400 . 1 . . . . 33 VAL N . 16872 1 365 . 1 1 34 34 SER H H 1 8.322 0.020 . 1 . . . . 34 SER H . 16872 1 366 . 1 1 34 34 SER HA H 1 4.138 0.020 . 1 . . . . 34 SER HA . 16872 1 367 . 1 1 34 34 SER HB2 H 1 3.913 0.020 . 2 . . . . 34 SER HB2 . 16872 1 368 . 1 1 34 34 SER HB3 H 1 3.855 0.020 . 2 . . . . 34 SER HB3 . 16872 1 369 . 1 1 34 34 SER CA C 13 59.233 0.400 . 1 . . . . 34 SER CA . 16872 1 370 . 1 1 34 34 SER CB C 13 60.426 0.400 . 1 . . . . 34 SER CB . 16872 1 371 . 1 1 34 34 SER N N 15 116.358 0.400 . 1 . . . . 34 SER N . 16872 1 372 . 1 1 35 35 GLU H H 1 7.625 0.020 . 1 . . . . 35 GLU H . 16872 1 373 . 1 1 35 35 GLU HA H 1 4.307 0.020 . 1 . . . . 35 GLU HA . 16872 1 374 . 1 1 35 35 GLU HB2 H 1 2.322 0.020 . 2 . . . . 35 GLU HB2 . 16872 1 375 . 1 1 35 35 GLU HB3 H 1 1.576 0.020 . 2 . . . . 35 GLU HB3 . 16872 1 376 . 1 1 35 35 GLU HG2 H 1 2.333 0.020 . 2 . . . . 35 GLU HG2 . 16872 1 377 . 1 1 35 35 GLU HG3 H 1 2.175 0.020 . 2 . . . . 35 GLU HG3 . 16872 1 378 . 1 1 35 35 GLU CA C 13 53.397 0.400 . 1 . . . . 35 GLU CA . 16872 1 379 . 1 1 35 35 GLU CB C 13 27.071 0.400 . 1 . . . . 35 GLU CB . 16872 1 380 . 1 1 35 35 GLU CG C 13 34.239 0.400 . 1 . . . . 35 GLU CG . 16872 1 381 . 1 1 35 35 GLU N N 15 116.883 0.400 . 1 . . . . 35 GLU N . 16872 1 382 . 1 1 36 36 ASN H H 1 7.724 0.020 . 1 . . . . 36 ASN H . 16872 1 383 . 1 1 36 36 ASN HA H 1 4.467 0.020 . 1 . . . . 36 ASN HA . 16872 1 384 . 1 1 36 36 ASN HB2 H 1 3.037 0.020 . 2 . . . . 36 ASN HB2 . 16872 1 385 . 1 1 36 36 ASN HB3 H 1 2.742 0.020 . 2 . . . . 36 ASN HB3 . 16872 1 386 . 1 1 36 36 ASN HD21 H 1 7.508 0.020 . 2 . . . . 36 ASN HD21 . 16872 1 387 . 1 1 36 36 ASN HD22 H 1 6.749 0.020 . 2 . . . . 36 ASN HD22 . 16872 1 388 . 1 1 36 36 ASN CA C 13 52.024 0.400 . 1 . . . . 36 ASN CA . 16872 1 389 . 1 1 36 36 ASN CB C 13 34.554 0.400 . 1 . . . . 36 ASN CB . 16872 1 390 . 1 1 36 36 ASN N N 15 116.251 0.400 . 1 . . . . 36 ASN N . 16872 1 391 . 1 1 36 36 ASN ND2 N 15 112.865 0.400 . 1 . . . . 36 ASN ND2 . 16872 1 392 . 1 1 37 37 HIS H H 1 8.390 0.020 . 1 . . . . 37 HIS H . 16872 1 393 . 1 1 37 37 HIS HA H 1 4.442 0.020 . 1 . . . . 37 HIS HA . 16872 1 394 . 1 1 37 37 HIS HB2 H 1 3.469 0.020 . 2 . . . . 37 HIS HB2 . 16872 1 395 . 1 1 37 37 HIS HB3 H 1 2.857 0.020 . 2 . . . . 37 HIS HB3 . 16872 1 396 . 1 1 37 37 HIS HD2 H 1 6.804 0.020 . 1 . . . . 37 HIS HD2 . 16872 1 397 . 1 1 37 37 HIS HE1 H 1 8.373 0.020 . 1 . . . . 37 HIS HE1 . 16872 1 398 . 1 1 37 37 HIS CA C 13 53.179 0.400 . 1 . . . . 37 HIS CA . 16872 1 399 . 1 1 37 37 HIS CB C 13 31.457 0.400 . 1 . . . . 37 HIS CB . 16872 1 400 . 1 1 37 37 HIS N N 15 116.048 0.400 . 1 . . . . 37 HIS N . 16872 1 401 . 1 1 38 38 ASP H H 1 7.685 0.020 . 1 . . . . 38 ASP H . 16872 1 402 . 1 1 38 38 ASP HA H 1 4.559 0.020 . 1 . . . . 38 ASP HA . 16872 1 403 . 1 1 38 38 ASP HB2 H 1 2.690 0.020 . 2 . . . . 38 ASP HB2 . 16872 1 404 . 1 1 38 38 ASP HB3 H 1 2.431 0.020 . 2 . . . . 38 ASP HB3 . 16872 1 405 . 1 1 38 38 ASP CA C 13 50.653 0.400 . 1 . . . . 38 ASP CA . 16872 1 406 . 1 1 38 38 ASP CB C 13 38.290 0.400 . 1 . . . . 38 ASP CB . 16872 1 407 . 1 1 38 38 ASP N N 15 118.510 0.400 . 1 . . . . 38 ASP N . 16872 1 408 . 1 1 39 39 PHE H H 1 7.706 0.020 . 1 . . . . 39 PHE H . 16872 1 409 . 1 1 39 39 PHE HA H 1 5.688 0.020 . 1 . . . . 39 PHE HA . 16872 1 410 . 1 1 39 39 PHE HB2 H 1 2.773 0.020 . 2 . . . . 39 PHE HB2 . 16872 1 411 . 1 1 39 39 PHE HB3 H 1 2.709 0.020 . 2 . . . . 39 PHE HB3 . 16872 1 412 . 1 1 39 39 PHE HD1 H 1 6.828 0.020 . 1 . . . . 39 PHE HD1 . 16872 1 413 . 1 1 39 39 PHE HD2 H 1 6.828 0.020 . 1 . . . . 39 PHE HD2 . 16872 1 414 . 1 1 39 39 PHE HE1 H 1 7.312 0.020 . 1 . . . . 39 PHE HE1 . 16872 1 415 . 1 1 39 39 PHE HE2 H 1 7.312 0.020 . 1 . . . . 39 PHE HE2 . 16872 1 416 . 1 1 39 39 PHE HZ H 1 7.106 0.020 . 1 . . . . 39 PHE HZ . 16872 1 417 . 1 1 39 39 PHE CA C 13 52.559 0.400 . 1 . . . . 39 PHE CA . 16872 1 418 . 1 1 39 39 PHE CB C 13 39.134 0.400 . 1 . . . . 39 PHE CB . 16872 1 419 . 1 1 39 39 PHE N N 15 121.121 0.400 . 1 . . . . 39 PHE N . 16872 1 420 . 1 1 40 40 HIS H H 1 8.713 0.020 . 1 . . . . 40 HIS H . 16872 1 421 . 1 1 40 40 HIS HA H 1 5.013 0.020 . 1 . . . . 40 HIS HA . 16872 1 422 . 1 1 40 40 HIS HB2 H 1 3.129 0.020 . 2 . . . . 40 HIS HB2 . 16872 1 423 . 1 1 40 40 HIS HB3 H 1 3.008 0.020 . 2 . . . . 40 HIS HB3 . 16872 1 424 . 1 1 40 40 HIS HD2 H 1 6.862 0.020 . 1 . . . . 40 HIS HD2 . 16872 1 425 . 1 1 40 40 HIS CA C 13 52.260 0.400 . 1 . . . . 40 HIS CA . 16872 1 426 . 1 1 40 40 HIS CB C 13 30.323 0.400 . 1 . . . . 40 HIS CB . 16872 1 427 . 1 1 40 40 HIS N N 15 118.652 0.400 . 1 . . . . 40 HIS N . 16872 1 428 . 1 1 41 41 TRP H H 1 9.159 0.020 . 1 . . . . 41 TRP H . 16872 1 429 . 1 1 41 41 TRP HA H 1 5.250 0.020 . 1 . . . . 41 TRP HA . 16872 1 430 . 1 1 41 41 TRP HB2 H 1 3.098 0.020 . 2 . . . . 41 TRP HB2 . 16872 1 431 . 1 1 41 41 TRP HB3 H 1 3.098 0.020 . 2 . . . . 41 TRP HB3 . 16872 1 432 . 1 1 41 41 TRP HD1 H 1 7.336 0.020 . 1 . . . . 41 TRP HD1 . 16872 1 433 . 1 1 41 41 TRP HE1 H 1 10.227 0.020 . 1 . . . . 41 TRP HE1 . 16872 1 434 . 1 1 41 41 TRP HE3 H 1 7.352 0.020 . 1 . . . . 41 TRP HE3 . 16872 1 435 . 1 1 41 41 TRP HH2 H 1 7.197 0.020 . 1 . . . . 41 TRP HH2 . 16872 1 436 . 1 1 41 41 TRP HZ2 H 1 7.269 0.020 . 1 . . . . 41 TRP HZ2 . 16872 1 437 . 1 1 41 41 TRP HZ3 H 1 6.935 0.020 . 1 . . . . 41 TRP HZ3 . 16872 1 438 . 1 1 41 41 TRP CA C 13 54.763 0.400 . 1 . . . . 41 TRP CA . 16872 1 439 . 1 1 41 41 TRP CB C 13 27.981 0.400 . 1 . . . . 41 TRP CB . 16872 1 440 . 1 1 41 41 TRP CD1 C 13 124.940 0.400 . 1 . . . . 41 TRP CD1 . 16872 1 441 . 1 1 41 41 TRP N N 15 127.893 0.400 . 1 . . . . 41 TRP N . 16872 1 442 . 1 1 41 41 TRP NE1 N 15 128.912 0.400 . 1 . . . . 41 TRP NE1 . 16872 1 443 . 1 1 42 42 HIS H H 1 9.340 0.020 . 1 . . . . 42 HIS H . 16872 1 444 . 1 1 42 42 HIS HA H 1 4.863 0.020 . 1 . . . . 42 HIS HA . 16872 1 445 . 1 1 42 42 HIS HB2 H 1 3.302 0.020 . 2 . . . . 42 HIS HB2 . 16872 1 446 . 1 1 42 42 HIS HB3 H 1 3.302 0.020 . 2 . . . . 42 HIS HB3 . 16872 1 447 . 1 1 42 42 HIS HD2 H 1 6.708 0.020 . 1 . . . . 42 HIS HD2 . 16872 1 448 . 1 1 42 42 HIS CA C 13 52.517 0.400 . 1 . . . . 42 HIS CA . 16872 1 449 . 1 1 42 42 HIS CB C 13 27.118 0.400 . 1 . . . . 42 HIS CB . 16872 1 450 . 1 1 42 42 HIS N N 15 118.005 0.400 . 1 . . . . 42 HIS N . 16872 1 451 . 1 1 43 43 ASN H H 1 8.829 0.020 . 1 . . . . 43 ASN H . 16872 1 452 . 1 1 43 43 ASN HA H 1 5.406 0.020 . 1 . . . . 43 ASN HA . 16872 1 453 . 1 1 43 43 ASN HB2 H 1 2.850 0.020 . 2 . . . . 43 ASN HB2 . 16872 1 454 . 1 1 43 43 ASN HB3 H 1 2.824 0.020 . 2 . . . . 43 ASN HB3 . 16872 1 455 . 1 1 43 43 ASN HD21 H 1 7.566 0.020 . 2 . . . . 43 ASN HD21 . 16872 1 456 . 1 1 43 43 ASN HD22 H 1 6.941 0.020 . 2 . . . . 43 ASN HD22 . 16872 1 457 . 1 1 43 43 ASN CA C 13 51.143 0.400 . 1 . . . . 43 ASN CA . 16872 1 458 . 1 1 43 43 ASN CB C 13 37.233 0.400 . 1 . . . . 43 ASN CB . 16872 1 459 . 1 1 43 43 ASN N N 15 118.174 0.400 . 1 . . . . 43 ASN N . 16872 1 460 . 1 1 43 43 ASN ND2 N 15 113.267 0.400 . 1 . . . . 43 ASN ND2 . 16872 1 461 . 1 1 44 44 GLY H H 1 9.067 0.020 . 1 . . . . 44 GLY H . 16872 1 462 . 1 1 44 44 GLY HA2 H 1 4.480 0.020 . 2 . . . . 44 GLY HA2 . 16872 1 463 . 1 1 44 44 GLY HA3 H 1 3.437 0.020 . 2 . . . . 44 GLY HA3 . 16872 1 464 . 1 1 44 44 GLY CA C 13 41.925 0.400 . 1 . . . . 44 GLY CA . 16872 1 465 . 1 1 44 44 GLY N N 15 111.991 0.400 . 1 . . . . 44 GLY N . 16872 1 466 . 1 1 45 45 VAL H H 1 8.515 0.020 . 1 . . . . 45 VAL H . 16872 1 467 . 1 1 45 45 VAL HA H 1 4.449 0.020 . 1 . . . . 45 VAL HA . 16872 1 468 . 1 1 45 45 VAL HB H 1 1.726 0.020 . 1 . . . . 45 VAL HB . 16872 1 469 . 1 1 45 45 VAL HG11 H 1 0.759 0.020 . 2 . . . . 45 VAL HG1 . 16872 1 470 . 1 1 45 45 VAL HG12 H 1 0.759 0.020 . 2 . . . . 45 VAL HG1 . 16872 1 471 . 1 1 45 45 VAL HG13 H 1 0.759 0.020 . 2 . . . . 45 VAL HG1 . 16872 1 472 . 1 1 45 45 VAL HG21 H 1 0.682 0.020 . 2 . . . . 45 VAL HG2 . 16872 1 473 . 1 1 45 45 VAL HG22 H 1 0.682 0.020 . 2 . . . . 45 VAL HG2 . 16872 1 474 . 1 1 45 45 VAL HG23 H 1 0.682 0.020 . 2 . . . . 45 VAL HG2 . 16872 1 475 . 1 1 45 45 VAL CA C 13 59.278 0.400 . 1 . . . . 45 VAL CA . 16872 1 476 . 1 1 45 45 VAL CB C 13 32.684 0.400 . 1 . . . . 45 VAL CB . 16872 1 477 . 1 1 45 45 VAL CG1 C 13 18.614 0.400 . 1 . . . . 45 VAL CG1 . 16872 1 478 . 1 1 45 45 VAL CG2 C 13 19.285 0.400 . 1 . . . . 45 VAL CG2 . 16872 1 479 . 1 1 45 45 VAL N N 15 120.250 0.400 . 1 . . . . 45 VAL N . 16872 1 480 . 1 1 46 46 LYS H H 1 8.626 0.020 . 1 . . . . 46 LYS H . 16872 1 481 . 1 1 46 46 LYS HA H 1 4.280 0.020 . 1 . . . . 46 LYS HA . 16872 1 482 . 1 1 46 46 LYS HB2 H 1 1.597 0.020 . 2 . . . . 46 LYS HB2 . 16872 1 483 . 1 1 46 46 LYS HB3 H 1 1.471 0.020 . 2 . . . . 46 LYS HB3 . 16872 1 484 . 1 1 46 46 LYS HD2 H 1 1.558 0.020 . 2 . . . . 46 LYS HD2 . 16872 1 485 . 1 1 46 46 LYS HD3 H 1 1.558 0.020 . 2 . . . . 46 LYS HD3 . 16872 1 486 . 1 1 46 46 LYS HE2 H 1 2.810 0.020 . 2 . . . . 46 LYS HE2 . 16872 1 487 . 1 1 46 46 LYS HE3 H 1 2.635 0.020 . 2 . . . . 46 LYS HE3 . 16872 1 488 . 1 1 46 46 LYS HG2 H 1 1.213 0.020 . 2 . . . . 46 LYS HG2 . 16872 1 489 . 1 1 46 46 LYS HG3 H 1 1.023 0.020 . 2 . . . . 46 LYS HG3 . 16872 1 490 . 1 1 46 46 LYS CA C 13 53.307 0.400 . 1 . . . . 46 LYS CA . 16872 1 491 . 1 1 46 46 LYS CB C 13 31.990 0.400 . 1 . . . . 46 LYS CB . 16872 1 492 . 1 1 46 46 LYS CD C 13 27.719 0.400 . 1 . . . . 46 LYS CD . 16872 1 493 . 1 1 46 46 LYS CE C 13 39.691 0.400 . 1 . . . . 46 LYS CE . 16872 1 494 . 1 1 46 46 LYS CG C 13 22.723 0.400 . 1 . . . . 46 LYS CG . 16872 1 495 . 1 1 46 46 LYS N N 15 124.900 0.400 . 1 . . . . 46 LYS N . 16872 1 496 . 1 1 47 47 ARG H H 1 8.251 0.020 . 1 . . . . 47 ARG H . 16872 1 497 . 1 1 47 47 ARG HA H 1 4.283 0.020 . 1 . . . . 47 ARG HA . 16872 1 498 . 1 1 47 47 ARG HB2 H 1 1.695 0.020 . 2 . . . . 47 ARG HB2 . 16872 1 499 . 1 1 47 47 ARG HB3 H 1 1.354 0.020 . 2 . . . . 47 ARG HB3 . 16872 1 500 . 1 1 47 47 ARG HD2 H 1 3.182 0.020 . 2 . . . . 47 ARG HD2 . 16872 1 501 . 1 1 47 47 ARG HD3 H 1 2.902 0.020 . 2 . . . . 47 ARG HD3 . 16872 1 502 . 1 1 47 47 ARG HE H 1 7.247 0.020 . 1 . . . . 47 ARG HE . 16872 1 503 . 1 1 47 47 ARG HG2 H 1 1.394 0.020 . 2 . . . . 47 ARG HG2 . 16872 1 504 . 1 1 47 47 ARG HG3 H 1 1.394 0.020 . 2 . . . . 47 ARG HG3 . 16872 1 505 . 1 1 47 47 ARG CA C 13 52.671 0.400 . 1 . . . . 47 ARG CA . 16872 1 506 . 1 1 47 47 ARG CB C 13 31.458 0.400 . 1 . . . . 47 ARG CB . 16872 1 507 . 1 1 47 47 ARG CD C 13 41.447 0.400 . 1 . . . . 47 ARG CD . 16872 1 508 . 1 1 47 47 ARG CG C 13 26.964 0.400 . 1 . . . . 47 ARG CG . 16872 1 509 . 1 1 47 47 ARG N N 15 122.589 0.400 . 1 . . . . 47 ARG N . 16872 1 510 . 1 1 47 47 ARG NE N 15 85.374 0.400 . 1 . . . . 47 ARG NE . 16872 1 511 . 1 1 48 48 PHE H H 1 8.101 0.020 . 1 . . . . 48 PHE H . 16872 1 512 . 1 1 48 48 PHE HA H 1 4.871 0.020 . 1 . . . . 48 PHE HA . 16872 1 513 . 1 1 48 48 PHE HB2 H 1 2.806 0.020 . 2 . . . . 48 PHE HB2 . 16872 1 514 . 1 1 48 48 PHE HB3 H 1 2.806 0.020 . 2 . . . . 48 PHE HB3 . 16872 1 515 . 1 1 48 48 PHE HD1 H 1 7.107 0.020 . 1 . . . . 48 PHE HD1 . 16872 1 516 . 1 1 48 48 PHE HD2 H 1 7.107 0.020 . 1 . . . . 48 PHE HD2 . 16872 1 517 . 1 1 48 48 PHE HE1 H 1 7.080 0.020 . 1 . . . . 48 PHE HE1 . 16872 1 518 . 1 1 48 48 PHE HE2 H 1 7.080 0.020 . 1 . . . . 48 PHE HE2 . 16872 1 519 . 1 1 48 48 PHE HZ H 1 7.097 0.020 . 1 . . . . 48 PHE HZ . 16872 1 520 . 1 1 48 48 PHE CA C 13 54.630 0.400 . 1 . . . . 48 PHE CA . 16872 1 521 . 1 1 48 48 PHE CB C 13 38.623 0.400 . 1 . . . . 48 PHE CB . 16872 1 522 . 1 1 48 48 PHE N N 15 119.830 0.400 . 1 . . . . 48 PHE N . 16872 1 523 . 1 1 49 49 PHE H H 1 8.609 0.020 . 1 . . . . 49 PHE H . 16872 1 524 . 1 1 49 49 PHE HA H 1 5.457 0.020 . 1 . . . . 49 PHE HA . 16872 1 525 . 1 1 49 49 PHE HB2 H 1 2.918 0.020 . 2 . . . . 49 PHE HB2 . 16872 1 526 . 1 1 49 49 PHE HB3 H 1 2.142 0.020 . 2 . . . . 49 PHE HB3 . 16872 1 527 . 1 1 49 49 PHE HD1 H 1 6.666 0.020 . 1 . . . . 49 PHE HD1 . 16872 1 528 . 1 1 49 49 PHE HD2 H 1 6.666 0.020 . 1 . . . . 49 PHE HD2 . 16872 1 529 . 1 1 49 49 PHE HE1 H 1 7.137 0.020 . 1 . . . . 49 PHE HE1 . 16872 1 530 . 1 1 49 49 PHE HE2 H 1 7.137 0.020 . 1 . . . . 49 PHE HE2 . 16872 1 531 . 1 1 49 49 PHE HZ H 1 7.237 0.020 . 1 . . . . 49 PHE HZ . 16872 1 532 . 1 1 49 49 PHE CA C 13 54.132 0.400 . 1 . . . . 49 PHE CA . 16872 1 533 . 1 1 49 49 PHE CB C 13 42.258 0.400 . 1 . . . . 49 PHE CB . 16872 1 534 . 1 1 49 49 PHE N N 15 117.886 0.400 . 1 . . . . 49 PHE N . 16872 1 535 . 1 1 50 50 LYS H H 1 9.741 0.020 . 1 . . . . 50 LYS H . 16872 1 536 . 1 1 50 50 LYS HA H 1 5.542 0.020 . 1 . . . . 50 LYS HA . 16872 1 537 . 1 1 50 50 LYS HB2 H 1 1.701 0.020 . 2 . . . . 50 LYS HB2 . 16872 1 538 . 1 1 50 50 LYS HB3 H 1 1.701 0.020 . 2 . . . . 50 LYS HB3 . 16872 1 539 . 1 1 50 50 LYS HD2 H 1 1.689 0.020 . 2 . . . . 50 LYS HD2 . 16872 1 540 . 1 1 50 50 LYS HD3 H 1 1.689 0.020 . 2 . . . . 50 LYS HD3 . 16872 1 541 . 1 1 50 50 LYS HE2 H 1 2.905 0.020 . 2 . . . . 50 LYS HE2 . 16872 1 542 . 1 1 50 50 LYS HE3 H 1 2.905 0.020 . 2 . . . . 50 LYS HE3 . 16872 1 543 . 1 1 50 50 LYS HG2 H 1 1.506 0.020 . 2 . . . . 50 LYS HG2 . 16872 1 544 . 1 1 50 50 LYS HG3 H 1 1.311 0.020 . 2 . . . . 50 LYS HG3 . 16872 1 545 . 1 1 50 50 LYS CA C 13 52.245 0.400 . 1 . . . . 50 LYS CA . 16872 1 546 . 1 1 50 50 LYS CB C 13 35.083 0.400 . 1 . . . . 50 LYS CB . 16872 1 547 . 1 1 50 50 LYS CD C 13 27.392 0.400 . 1 . . . . 50 LYS CD . 16872 1 548 . 1 1 50 50 LYS CE C 13 39.477 0.400 . 1 . . . . 50 LYS CE . 16872 1 549 . 1 1 50 50 LYS CG C 13 21.717 0.400 . 1 . . . . 50 LYS CG . 16872 1 550 . 1 1 50 50 LYS N N 15 120.495 0.400 . 1 . . . . 50 LYS N . 16872 1 551 . 1 1 51 51 CYS H H 1 9.234 0.020 . 1 . . . . 51 CYS H . 16872 1 552 . 1 1 51 51 CYS HA H 1 4.532 0.020 . 1 . . . . 51 CYS HA . 16872 1 553 . 1 1 51 51 CYS HB2 H 1 2.714 0.020 . 2 . . . . 51 CYS HB2 . 16872 1 554 . 1 1 51 51 CYS HB3 H 1 2.230 0.020 . 2 . . . . 51 CYS HB3 . 16872 1 555 . 1 1 51 51 CYS CA C 13 53.590 0.400 . 1 . . . . 51 CYS CA . 16872 1 556 . 1 1 51 51 CYS CB C 13 30.005 0.400 . 1 . . . . 51 CYS CB . 16872 1 557 . 1 1 51 51 CYS N N 15 131.218 0.400 . 1 . . . . 51 CYS N . 16872 1 558 . 1 1 52 52 PRO HA H 1 4.271 0.020 . 1 . . . . 52 PRO HA . 16872 1 559 . 1 1 52 52 PRO HB2 H 1 2.312 0.020 . 2 . . . . 52 PRO HB2 . 16872 1 560 . 1 1 52 52 PRO HB3 H 1 1.737 0.020 . 2 . . . . 52 PRO HB3 . 16872 1 561 . 1 1 52 52 PRO HD2 H 1 4.353 0.020 . 2 . . . . 52 PRO HD2 . 16872 1 562 . 1 1 52 52 PRO HD3 H 1 3.714 0.020 . 2 . . . . 52 PRO HD3 . 16872 1 563 . 1 1 52 52 PRO HG2 H 1 1.912 0.020 . 2 . . . . 52 PRO HG2 . 16872 1 564 . 1 1 52 52 PRO HG3 H 1 1.861 0.020 . 2 . . . . 52 PRO HG3 . 16872 1 565 . 1 1 52 52 PRO CA C 13 63.207 0.400 . 1 . . . . 52 PRO CA . 16872 1 566 . 1 1 52 52 PRO CB C 13 30.077 0.400 . 1 . . . . 52 PRO CB . 16872 1 567 . 1 1 52 52 PRO CD C 13 50.907 0.400 . 1 . . . . 52 PRO CD . 16872 1 568 . 1 1 52 52 PRO CG C 13 25.301 0.400 . 1 . . . . 52 PRO CG . 16872 1 569 . 1 1 53 53 CYS H H 1 8.541 0.020 . 1 . . . . 53 CYS H . 16872 1 570 . 1 1 53 53 CYS HA H 1 4.451 0.020 . 1 . . . . 53 CYS HA . 16872 1 571 . 1 1 53 53 CYS HB2 H 1 3.259 0.020 . 2 . . . . 53 CYS HB2 . 16872 1 572 . 1 1 53 53 CYS HB3 H 1 2.887 0.020 . 2 . . . . 53 CYS HB3 . 16872 1 573 . 1 1 53 53 CYS CA C 13 58.020 0.400 . 1 . . . . 53 CYS CA . 16872 1 574 . 1 1 53 53 CYS CB C 13 27.912 0.400 . 1 . . . . 53 CYS CB . 16872 1 575 . 1 1 53 53 CYS N N 15 118.416 0.400 . 1 . . . . 53 CYS N . 16872 1 576 . 1 1 54 54 GLY H H 1 8.613 0.020 . 1 . . . . 54 GLY H . 16872 1 577 . 1 1 54 54 GLY HA2 H 1 4.703 0.020 . 2 . . . . 54 GLY HA2 . 16872 1 578 . 1 1 54 54 GLY HA3 H 1 3.502 0.020 . 2 . . . . 54 GLY HA3 . 16872 1 579 . 1 1 54 54 GLY CA C 13 42.471 0.400 . 1 . . . . 54 GLY CA . 16872 1 580 . 1 1 54 54 GLY N N 15 112.274 0.400 . 1 . . . . 54 GLY N . 16872 1 581 . 1 1 55 55 ASN H H 1 9.052 0.020 . 1 . . . . 55 ASN H . 16872 1 582 . 1 1 55 55 ASN HA H 1 4.711 0.020 . 1 . . . . 55 ASN HA . 16872 1 583 . 1 1 55 55 ASN HB2 H 1 2.979 0.020 . 2 . . . . 55 ASN HB2 . 16872 1 584 . 1 1 55 55 ASN HB3 H 1 2.752 0.020 . 2 . . . . 55 ASN HB3 . 16872 1 585 . 1 1 55 55 ASN HD21 H 1 8.474 0.020 . 2 . . . . 55 ASN HD21 . 16872 1 586 . 1 1 55 55 ASN HD22 H 1 6.954 0.020 . 2 . . . . 55 ASN HD22 . 16872 1 587 . 1 1 55 55 ASN CA C 13 51.827 0.400 . 1 . . . . 55 ASN CA . 16872 1 588 . 1 1 55 55 ASN CB C 13 37.681 0.400 . 1 . . . . 55 ASN CB . 16872 1 589 . 1 1 55 55 ASN N N 15 123.907 0.400 . 1 . . . . 55 ASN N . 16872 1 590 . 1 1 55 55 ASN ND2 N 15 117.030 0.400 . 1 . . . . 55 ASN ND2 . 16872 1 591 . 1 1 56 56 ARG H H 1 7.832 0.020 . 1 . . . . 56 ARG H . 16872 1 592 . 1 1 56 56 ARG HA H 1 5.638 0.020 . 1 . . . . 56 ARG HA . 16872 1 593 . 1 1 56 56 ARG HB2 H 1 2.085 0.020 . 2 . . . . 56 ARG HB2 . 16872 1 594 . 1 1 56 56 ARG HB3 H 1 1.769 0.020 . 2 . . . . 56 ARG HB3 . 16872 1 595 . 1 1 56 56 ARG HD2 H 1 3.211 0.020 . 2 . . . . 56 ARG HD2 . 16872 1 596 . 1 1 56 56 ARG HD3 H 1 3.211 0.020 . 2 . . . . 56 ARG HD3 . 16872 1 597 . 1 1 56 56 ARG HE H 1 7.433 0.020 . 1 . . . . 56 ARG HE . 16872 1 598 . 1 1 56 56 ARG HG2 H 1 1.833 0.020 . 2 . . . . 56 ARG HG2 . 16872 1 599 . 1 1 56 56 ARG HG3 H 1 1.666 0.020 . 2 . . . . 56 ARG HG3 . 16872 1 600 . 1 1 56 56 ARG CA C 13 52.486 0.400 . 1 . . . . 56 ARG CA . 16872 1 601 . 1 1 56 56 ARG CB C 13 32.251 0.400 . 1 . . . . 56 ARG CB . 16872 1 602 . 1 1 56 56 ARG CD C 13 41.376 0.400 . 1 . . . . 56 ARG CD . 16872 1 603 . 1 1 56 56 ARG CG C 13 26.013 0.400 . 1 . . . . 56 ARG CG . 16872 1 604 . 1 1 56 56 ARG N N 15 121.146 0.400 . 1 . . . . 56 ARG N . 16872 1 605 . 1 1 56 56 ARG NE N 15 85.430 0.400 . 1 . . . . 56 ARG NE . 16872 1 606 . 1 1 57 57 THR H H 1 8.655 0.020 . 1 . . . . 57 THR H . 16872 1 607 . 1 1 57 57 THR HA H 1 4.698 0.020 . 1 . . . . 57 THR HA . 16872 1 608 . 1 1 57 57 THR HB H 1 3.689 0.020 . 1 . . . . 57 THR HB . 16872 1 609 . 1 1 57 57 THR HG21 H 1 -0.159 0.020 . 1 . . . . 57 THR HG2 . 16872 1 610 . 1 1 57 57 THR HG22 H 1 -0.159 0.020 . 1 . . . . 57 THR HG2 . 16872 1 611 . 1 1 57 57 THR HG23 H 1 -0.159 0.020 . 1 . . . . 57 THR HG2 . 16872 1 612 . 1 1 57 57 THR CA C 13 58.223 0.400 . 1 . . . . 57 THR CA . 16872 1 613 . 1 1 57 57 THR CB C 13 68.389 0.400 . 1 . . . . 57 THR CB . 16872 1 614 . 1 1 57 57 THR CG2 C 13 15.647 0.400 . 1 . . . . 57 THR CG2 . 16872 1 615 . 1 1 57 57 THR N N 15 114.145 0.400 . 1 . . . . 57 THR N . 16872 1 616 . 1 1 58 58 ILE H H 1 7.789 0.020 . 1 . . . . 58 ILE H . 16872 1 617 . 1 1 58 58 ILE HA H 1 5.142 0.020 . 1 . . . . 58 ILE HA . 16872 1 618 . 1 1 58 58 ILE HB H 1 1.524 0.020 . 1 . . . . 58 ILE HB . 16872 1 619 . 1 1 58 58 ILE HD11 H 1 0.669 0.020 . 1 . . . . 58 ILE HD1 . 16872 1 620 . 1 1 58 58 ILE HD12 H 1 0.669 0.020 . 1 . . . . 58 ILE HD1 . 16872 1 621 . 1 1 58 58 ILE HD13 H 1 0.669 0.020 . 1 . . . . 58 ILE HD1 . 16872 1 622 . 1 1 58 58 ILE HG12 H 1 1.381 0.020 . 2 . . . . 58 ILE HG12 . 16872 1 623 . 1 1 58 58 ILE HG13 H 1 0.844 0.020 . 2 . . . . 58 ILE HG13 . 16872 1 624 . 1 1 58 58 ILE HG21 H 1 0.649 0.020 . 1 . . . . 58 ILE HG2 . 16872 1 625 . 1 1 58 58 ILE HG22 H 1 0.649 0.020 . 1 . . . . 58 ILE HG2 . 16872 1 626 . 1 1 58 58 ILE HG23 H 1 0.649 0.020 . 1 . . . . 58 ILE HG2 . 16872 1 627 . 1 1 58 58 ILE CA C 13 56.965 0.400 . 1 . . . . 58 ILE CA . 16872 1 628 . 1 1 58 58 ILE CB C 13 39.359 0.400 . 1 . . . . 58 ILE CB . 16872 1 629 . 1 1 58 58 ILE CD1 C 13 11.880 0.400 . 1 . . . . 58 ILE CD1 . 16872 1 630 . 1 1 58 58 ILE CG1 C 13 24.587 0.400 . 1 . . . . 58 ILE CG1 . 16872 1 631 . 1 1 58 58 ILE CG2 C 13 15.862 0.400 . 1 . . . . 58 ILE CG2 . 16872 1 632 . 1 1 58 58 ILE N N 15 120.842 0.400 . 1 . . . . 58 ILE N . 16872 1 633 . 1 1 59 59 SER H H 1 8.823 0.020 . 1 . . . . 59 SER H . 16872 1 634 . 1 1 59 59 SER HA H 1 4.674 0.020 . 1 . . . . 59 SER HA . 16872 1 635 . 1 1 59 59 SER HB2 H 1 3.408 0.020 . 2 . . . . 59 SER HB2 . 16872 1 636 . 1 1 59 59 SER HB3 H 1 3.351 0.020 . 2 . . . . 59 SER HB3 . 16872 1 637 . 1 1 59 59 SER CA C 13 54.776 0.400 . 1 . . . . 59 SER CA . 16872 1 638 . 1 1 59 59 SER CB C 13 63.403 0.400 . 1 . . . . 59 SER CB . 16872 1 639 . 1 1 59 59 SER N N 15 116.661 0.400 . 1 . . . . 59 SER N . 16872 1 640 . 1 1 60 60 LEU H H 1 8.572 0.020 . 1 . . . . 60 LEU H . 16872 1 641 . 1 1 60 60 LEU HA H 1 4.852 0.020 . 1 . . . . 60 LEU HA . 16872 1 642 . 1 1 60 60 LEU HB2 H 1 1.437 0.020 . 2 . . . . 60 LEU HB2 . 16872 1 643 . 1 1 60 60 LEU HB3 H 1 1.391 0.020 . 2 . . . . 60 LEU HB3 . 16872 1 644 . 1 1 60 60 LEU HD11 H 1 0.395 0.020 . 2 . . . . 60 LEU HD1 . 16872 1 645 . 1 1 60 60 LEU HD12 H 1 0.395 0.020 . 2 . . . . 60 LEU HD1 . 16872 1 646 . 1 1 60 60 LEU HD13 H 1 0.395 0.020 . 2 . . . . 60 LEU HD1 . 16872 1 647 . 1 1 60 60 LEU HD21 H 1 0.160 0.020 . 2 . . . . 60 LEU HD2 . 16872 1 648 . 1 1 60 60 LEU HD22 H 1 0.160 0.020 . 2 . . . . 60 LEU HD2 . 16872 1 649 . 1 1 60 60 LEU HD23 H 1 0.160 0.020 . 2 . . . . 60 LEU HD2 . 16872 1 650 . 1 1 60 60 LEU HG H 1 1.211 0.020 . 1 . . . . 60 LEU HG . 16872 1 651 . 1 1 60 60 LEU CA C 13 52.603 0.400 . 1 . . . . 60 LEU CA . 16872 1 652 . 1 1 60 60 LEU CB C 13 39.614 0.400 . 1 . . . . 60 LEU CB . 16872 1 653 . 1 1 60 60 LEU CD1 C 13 20.896 0.400 . 1 . . . . 60 LEU CD1 . 16872 1 654 . 1 1 60 60 LEU CD2 C 13 22.412 0.400 . 1 . . . . 60 LEU CD2 . 16872 1 655 . 1 1 60 60 LEU CG C 13 24.684 0.400 . 1 . . . . 60 LEU CG . 16872 1 656 . 1 1 60 60 LEU N N 15 125.220 0.400 . 1 . . . . 60 LEU N . 16872 1 657 . 1 1 61 61 ASP H H 1 8.413 0.020 . 1 . . . . 61 ASP H . 16872 1 658 . 1 1 61 61 ASP HA H 1 4.726 0.020 . 1 . . . . 61 ASP HA . 16872 1 659 . 1 1 61 61 ASP HB2 H 1 2.785 0.020 . 2 . . . . 61 ASP HB2 . 16872 1 660 . 1 1 61 61 ASP HB3 H 1 2.443 0.020 . 2 . . . . 61 ASP HB3 . 16872 1 661 . 1 1 61 61 ASP CA C 13 51.013 0.400 . 1 . . . . 61 ASP CA . 16872 1 662 . 1 1 61 61 ASP CB C 13 41.132 0.400 . 1 . . . . 61 ASP CB . 16872 1 663 . 1 1 61 61 ASP N N 15 120.534 0.400 . 1 . . . . 61 ASP N . 16872 1 664 . 1 1 62 62 ARG H H 1 8.517 0.020 . 1 . . . . 62 ARG H . 16872 1 665 . 1 1 62 62 ARG HA H 1 3.824 0.020 . 1 . . . . 62 ARG HA . 16872 1 666 . 1 1 62 62 ARG HB2 H 1 1.775 0.020 . 2 . . . . 62 ARG HB2 . 16872 1 667 . 1 1 62 62 ARG HB3 H 1 1.775 0.020 . 2 . . . . 62 ARG HB3 . 16872 1 668 . 1 1 62 62 ARG HD2 H 1 3.174 0.020 . 2 . . . . 62 ARG HD2 . 16872 1 669 . 1 1 62 62 ARG HD3 H 1 3.174 0.020 . 2 . . . . 62 ARG HD3 . 16872 1 670 . 1 1 62 62 ARG HG2 H 1 1.656 0.020 . 2 . . . . 62 ARG HG2 . 16872 1 671 . 1 1 62 62 ARG HG3 H 1 1.545 0.020 . 2 . . . . 62 ARG HG3 . 16872 1 672 . 1 1 62 62 ARG CA C 13 56.511 0.400 . 1 . . . . 62 ARG CA . 16872 1 673 . 1 1 62 62 ARG CB C 13 27.922 0.400 . 1 . . . . 62 ARG CB . 16872 1 674 . 1 1 62 62 ARG CD C 13 40.931 0.400 . 1 . . . . 62 ARG CD . 16872 1 675 . 1 1 62 62 ARG CG C 13 25.669 0.400 . 1 . . . . 62 ARG CG . 16872 1 676 . 1 1 62 62 ARG N N 15 117.517 0.400 . 1 . . . . 62 ARG N . 16872 1 677 . 1 1 63 63 LEU H H 1 7.136 0.020 . 1 . . . . 63 LEU H . 16872 1 678 . 1 1 63 63 LEU HA H 1 4.071 0.020 . 1 . . . . 63 LEU HA . 16872 1 679 . 1 1 63 63 LEU HB2 H 1 1.334 0.020 . 2 . . . . 63 LEU HB2 . 16872 1 680 . 1 1 63 63 LEU HB3 H 1 1.334 0.020 . 2 . . . . 63 LEU HB3 . 16872 1 681 . 1 1 63 63 LEU HD11 H 1 0.893 0.020 . 2 . . . . 63 LEU HD1 . 16872 1 682 . 1 1 63 63 LEU HD12 H 1 0.893 0.020 . 2 . . . . 63 LEU HD1 . 16872 1 683 . 1 1 63 63 LEU HD13 H 1 0.893 0.020 . 2 . . . . 63 LEU HD1 . 16872 1 684 . 1 1 63 63 LEU HD21 H 1 0.930 0.020 . 2 . . . . 63 LEU HD2 . 16872 1 685 . 1 1 63 63 LEU HD22 H 1 0.930 0.020 . 2 . . . . 63 LEU HD2 . 16872 1 686 . 1 1 63 63 LEU HD23 H 1 0.930 0.020 . 2 . . . . 63 LEU HD2 . 16872 1 687 . 1 1 63 63 LEU HG H 1 1.533 0.020 . 1 . . . . 63 LEU HG . 16872 1 688 . 1 1 63 63 LEU CA C 13 49.896 0.400 . 1 . . . . 63 LEU CA . 16872 1 689 . 1 1 63 63 LEU CB C 13 43.165 0.400 . 1 . . . . 63 LEU CB . 16872 1 690 . 1 1 63 63 LEU CD1 C 13 22.915 0.400 . 1 . . . . 63 LEU CD1 . 16872 1 691 . 1 1 63 63 LEU CD2 C 13 22.190 0.400 . 1 . . . . 63 LEU CD2 . 16872 1 692 . 1 1 63 63 LEU N N 15 115.871 0.400 . 1 . . . . 63 LEU N . 16872 1 693 . 1 1 64 64 PRO HA H 1 4.040 0.020 . 1 . . . . 64 PRO HA . 16872 1 694 . 1 1 64 64 PRO HB2 H 1 1.690 0.020 . 2 . . . . 64 PRO HB2 . 16872 1 695 . 1 1 64 64 PRO HB3 H 1 0.927 0.020 . 2 . . . . 64 PRO HB3 . 16872 1 696 . 1 1 64 64 PRO HD2 H 1 2.160 0.020 . 2 . . . . 64 PRO HD2 . 16872 1 697 . 1 1 64 64 PRO HD3 H 1 1.216 0.020 . 2 . . . . 64 PRO HD3 . 16872 1 698 . 1 1 64 64 PRO HG2 H 1 0.055 0.020 . 2 . . . . 64 PRO HG2 . 16872 1 699 . 1 1 64 64 PRO HG3 H 1 -0.402 0.020 . 2 . . . . 64 PRO HG3 . 16872 1 700 . 1 1 64 64 PRO CA C 13 59.989 0.400 . 1 . . . . 64 PRO CA . 16872 1 701 . 1 1 64 64 PRO CB C 13 29.080 0.400 . 1 . . . . 64 PRO CB . 16872 1 702 . 1 1 64 64 PRO CD C 13 46.976 0.400 . 1 . . . . 64 PRO CD . 16872 1 703 . 1 1 64 64 PRO CG C 13 25.632 0.400 . 1 . . . . 64 PRO CG . 16872 1 704 . 1 1 65 65 LYS H H 1 8.262 0.020 . 1 . . . . 65 LYS H . 16872 1 705 . 1 1 65 65 LYS HA H 1 4.351 0.020 . 1 . . . . 65 LYS HA . 16872 1 706 . 1 1 65 65 LYS HB2 H 1 1.893 0.020 . 2 . . . . 65 LYS HB2 . 16872 1 707 . 1 1 65 65 LYS HB3 H 1 1.893 0.020 . 2 . . . . 65 LYS HB3 . 16872 1 708 . 1 1 65 65 LYS HD2 H 1 1.735 0.020 . 2 . . . . 65 LYS HD2 . 16872 1 709 . 1 1 65 65 LYS HD3 H 1 1.675 0.020 . 2 . . . . 65 LYS HD3 . 16872 1 710 . 1 1 65 65 LYS HE2 H 1 2.975 0.020 . 2 . . . . 65 LYS HE2 . 16872 1 711 . 1 1 65 65 LYS HE3 H 1 2.975 0.020 . 2 . . . . 65 LYS HE3 . 16872 1 712 . 1 1 65 65 LYS HG2 H 1 1.517 0.020 . 2 . . . . 65 LYS HG2 . 16872 1 713 . 1 1 65 65 LYS HG3 H 1 1.425 0.020 . 2 . . . . 65 LYS HG3 . 16872 1 714 . 1 1 65 65 LYS CA C 13 54.268 0.400 . 1 . . . . 65 LYS CA . 16872 1 715 . 1 1 65 65 LYS CB C 13 31.336 0.400 . 1 . . . . 65 LYS CB . 16872 1 716 . 1 1 65 65 LYS CD C 13 26.573 0.400 . 1 . . . . 65 LYS CD . 16872 1 717 . 1 1 65 65 LYS CE C 13 39.888 0.400 . 1 . . . . 65 LYS CE . 16872 1 718 . 1 1 65 65 LYS CG C 13 22.921 0.400 . 1 . . . . 65 LYS CG . 16872 1 719 . 1 1 65 65 LYS N N 15 118.821 0.400 . 1 . . . . 65 LYS N . 16872 1 720 . 1 1 66 66 LYS H H 1 7.517 0.020 . 1 . . . . 66 LYS H . 16872 1 721 . 1 1 66 66 LYS HA H 1 4.745 0.020 . 1 . . . . 66 LYS HA . 16872 1 722 . 1 1 66 66 LYS HB2 H 1 2.028 0.020 . 2 . . . . 66 LYS HB2 . 16872 1 723 . 1 1 66 66 LYS HB3 H 1 1.840 0.020 . 2 . . . . 66 LYS HB3 . 16872 1 724 . 1 1 66 66 LYS HD2 H 1 1.704 0.020 . 2 . . . . 66 LYS HD2 . 16872 1 725 . 1 1 66 66 LYS HD3 H 1 1.704 0.020 . 2 . . . . 66 LYS HD3 . 16872 1 726 . 1 1 66 66 LYS HE2 H 1 2.977 0.020 . 2 . . . . 66 LYS HE2 . 16872 1 727 . 1 1 66 66 LYS HE3 H 1 2.977 0.020 . 2 . . . . 66 LYS HE3 . 16872 1 728 . 1 1 66 66 LYS HG2 H 1 1.460 0.020 . 2 . . . . 66 LYS HG2 . 16872 1 729 . 1 1 66 66 LYS HG3 H 1 1.392 0.020 . 2 . . . . 66 LYS HG3 . 16872 1 730 . 1 1 66 66 LYS CA C 13 52.588 0.400 . 1 . . . . 66 LYS CA . 16872 1 731 . 1 1 66 66 LYS CB C 13 33.168 0.400 . 1 . . . . 66 LYS CB . 16872 1 732 . 1 1 66 66 LYS CD C 13 26.758 0.400 . 1 . . . . 66 LYS CD . 16872 1 733 . 1 1 66 66 LYS CE C 13 39.987 0.400 . 1 . . . . 66 LYS CE . 16872 1 734 . 1 1 66 66 LYS CG C 13 22.598 0.400 . 1 . . . . 66 LYS CG . 16872 1 735 . 1 1 66 66 LYS N N 15 116.533 0.400 . 1 . . . . 66 LYS N . 16872 1 736 . 1 1 67 67 HIS H H 1 8.729 0.020 . 1 . . . . 67 HIS H . 16872 1 737 . 1 1 67 67 HIS HA H 1 4.545 0.020 . 1 . . . . 67 HIS HA . 16872 1 738 . 1 1 67 67 HIS HB2 H 1 2.985 0.020 . 2 . . . . 67 HIS HB2 . 16872 1 739 . 1 1 67 67 HIS HB3 H 1 2.866 0.020 . 2 . . . . 67 HIS HB3 . 16872 1 740 . 1 1 67 67 HIS HD2 H 1 7.138 0.020 . 1 . . . . 67 HIS HD2 . 16872 1 741 . 1 1 67 67 HIS CA C 13 53.764 0.400 . 1 . . . . 67 HIS CA . 16872 1 742 . 1 1 67 67 HIS CB C 13 27.389 0.400 . 1 . . . . 67 HIS CB . 16872 1 743 . 1 1 67 67 HIS N N 15 117.795 0.400 . 1 . . . . 67 HIS N . 16872 1 744 . 1 1 68 68 CYS H H 1 8.929 0.020 . 1 . . . . 68 CYS H . 16872 1 745 . 1 1 68 68 CYS HA H 1 4.508 0.020 . 1 . . . . 68 CYS HA . 16872 1 746 . 1 1 68 68 CYS HB2 H 1 2.877 0.020 . 2 . . . . 68 CYS HB2 . 16872 1 747 . 1 1 68 68 CYS HB3 H 1 2.215 0.020 . 2 . . . . 68 CYS HB3 . 16872 1 748 . 1 1 68 68 CYS CA C 13 58.300 0.400 . 1 . . . . 68 CYS CA . 16872 1 749 . 1 1 68 68 CYS CB C 13 28.636 0.400 . 1 . . . . 68 CYS CB . 16872 1 750 . 1 1 68 68 CYS N N 15 123.657 0.400 . 1 . . . . 68 CYS N . 16872 1 751 . 1 1 69 69 SER H H 1 9.344 0.020 . 1 . . . . 69 SER H . 16872 1 752 . 1 1 69 69 SER HA H 1 4.240 0.020 . 1 . . . . 69 SER HA . 16872 1 753 . 1 1 69 69 SER HB2 H 1 4.123 0.020 . 2 . . . . 69 SER HB2 . 16872 1 754 . 1 1 69 69 SER HB3 H 1 4.044 0.020 . 2 . . . . 69 SER HB3 . 16872 1 755 . 1 1 69 69 SER CA C 13 58.419 0.400 . 1 . . . . 69 SER CA . 16872 1 756 . 1 1 69 69 SER CB C 13 61.010 0.400 . 1 . . . . 69 SER CB . 16872 1 757 . 1 1 69 69 SER N N 15 126.969 0.400 . 1 . . . . 69 SER N . 16872 1 758 . 1 1 70 70 THR H H 1 9.349 0.020 . 1 . . . . 70 THR H . 16872 1 759 . 1 1 70 70 THR HA H 1 4.274 0.020 . 1 . . . . 70 THR HA . 16872 1 760 . 1 1 70 70 THR HB H 1 4.235 0.020 . 1 . . . . 70 THR HB . 16872 1 761 . 1 1 70 70 THR HG21 H 1 1.134 0.020 . 1 . . . . 70 THR HG2 . 16872 1 762 . 1 1 70 70 THR HG22 H 1 1.134 0.020 . 1 . . . . 70 THR HG2 . 16872 1 763 . 1 1 70 70 THR HG23 H 1 1.134 0.020 . 1 . . . . 70 THR HG2 . 16872 1 764 . 1 1 70 70 THR CA C 13 63.349 0.400 . 1 . . . . 70 THR CA . 16872 1 765 . 1 1 70 70 THR CB C 13 66.699 0.400 . 1 . . . . 70 THR CB . 16872 1 766 . 1 1 70 70 THR CG2 C 13 20.115 0.400 . 1 . . . . 70 THR CG2 . 16872 1 767 . 1 1 70 70 THR N N 15 122.394 0.400 . 1 . . . . 70 THR N . 16872 1 768 . 1 1 71 71 CYS H H 1 8.507 0.020 . 1 . . . . 71 CYS H . 16872 1 769 . 1 1 71 71 CYS HA H 1 4.926 0.020 . 1 . . . . 71 CYS HA . 16872 1 770 . 1 1 71 71 CYS HB2 H 1 3.051 0.020 . 2 . . . . 71 CYS HB2 . 16872 1 771 . 1 1 71 71 CYS HB3 H 1 2.473 0.020 . 2 . . . . 71 CYS HB3 . 16872 1 772 . 1 1 71 71 CYS CA C 13 56.473 0.400 . 1 . . . . 71 CYS CA . 16872 1 773 . 1 1 71 71 CYS CB C 13 30.288 0.400 . 1 . . . . 71 CYS CB . 16872 1 774 . 1 1 71 71 CYS N N 15 121.511 0.400 . 1 . . . . 71 CYS N . 16872 1 775 . 1 1 72 72 GLY H H 1 7.741 0.020 . 1 . . . . 72 GLY H . 16872 1 776 . 1 1 72 72 GLY HA2 H 1 4.220 0.020 . 2 . . . . 72 GLY HA2 . 16872 1 777 . 1 1 72 72 GLY HA3 H 1 3.810 0.020 . 2 . . . . 72 GLY HA3 . 16872 1 778 . 1 1 72 72 GLY CA C 13 43.950 0.400 . 1 . . . . 72 GLY CA . 16872 1 779 . 1 1 72 72 GLY N N 15 112.305 0.400 . 1 . . . . 72 GLY N . 16872 1 780 . 1 1 73 73 LEU H H 1 8.554 0.020 . 1 . . . . 73 LEU H . 16872 1 781 . 1 1 73 73 LEU HA H 1 4.278 0.020 . 1 . . . . 73 LEU HA . 16872 1 782 . 1 1 73 73 LEU HB2 H 1 1.705 0.020 . 2 . . . . 73 LEU HB2 . 16872 1 783 . 1 1 73 73 LEU HB3 H 1 0.968 0.020 . 2 . . . . 73 LEU HB3 . 16872 1 784 . 1 1 73 73 LEU HD11 H 1 0.731 0.020 . 2 . . . . 73 LEU HD1 . 16872 1 785 . 1 1 73 73 LEU HD12 H 1 0.731 0.020 . 2 . . . . 73 LEU HD1 . 16872 1 786 . 1 1 73 73 LEU HD13 H 1 0.731 0.020 . 2 . . . . 73 LEU HD1 . 16872 1 787 . 1 1 73 73 LEU HD21 H 1 0.768 0.020 . 2 . . . . 73 LEU HD2 . 16872 1 788 . 1 1 73 73 LEU HD22 H 1 0.768 0.020 . 2 . . . . 73 LEU HD2 . 16872 1 789 . 1 1 73 73 LEU HD23 H 1 0.768 0.020 . 2 . . . . 73 LEU HD2 . 16872 1 790 . 1 1 73 73 LEU HG H 1 1.809 0.020 . 1 . . . . 73 LEU HG . 16872 1 791 . 1 1 73 73 LEU CA C 13 53.144 0.400 . 1 . . . . 73 LEU CA . 16872 1 792 . 1 1 73 73 LEU CB C 13 41.181 0.400 . 1 . . . . 73 LEU CB . 16872 1 793 . 1 1 73 73 LEU CD1 C 13 23.474 0.400 . 1 . . . . 73 LEU CD1 . 16872 1 794 . 1 1 73 73 LEU CD2 C 13 19.890 0.400 . 1 . . . . 73 LEU CD2 . 16872 1 795 . 1 1 73 73 LEU CG C 13 24.766 0.400 . 1 . . . . 73 LEU CG . 16872 1 796 . 1 1 73 73 LEU N N 15 123.686 0.400 . 1 . . . . 73 LEU N . 16872 1 797 . 1 1 74 74 PHE H H 1 8.575 0.020 . 1 . . . . 74 PHE H . 16872 1 798 . 1 1 74 74 PHE HA H 1 4.188 0.020 . 1 . . . . 74 PHE HA . 16872 1 799 . 1 1 74 74 PHE HB2 H 1 3.058 0.020 . 2 . . . . 74 PHE HB2 . 16872 1 800 . 1 1 74 74 PHE HB3 H 1 1.457 0.020 . 2 . . . . 74 PHE HB3 . 16872 1 801 . 1 1 74 74 PHE HD1 H 1 7.068 0.020 . 1 . . . . 74 PHE HD1 . 16872 1 802 . 1 1 74 74 PHE HD2 H 1 7.068 0.020 . 1 . . . . 74 PHE HD2 . 16872 1 803 . 1 1 74 74 PHE HE1 H 1 7.239 0.020 . 1 . . . . 74 PHE HE1 . 16872 1 804 . 1 1 74 74 PHE HE2 H 1 7.239 0.020 . 1 . . . . 74 PHE HE2 . 16872 1 805 . 1 1 74 74 PHE HZ H 1 7.346 0.020 . 1 . . . . 74 PHE HZ . 16872 1 806 . 1 1 74 74 PHE CA C 13 54.144 0.400 . 1 . . . . 74 PHE CA . 16872 1 807 . 1 1 74 74 PHE CB C 13 35.945 0.400 . 1 . . . . 74 PHE CB . 16872 1 808 . 1 1 74 74 PHE N N 15 122.953 0.400 . 1 . . . . 74 PHE N . 16872 1 809 . 1 1 75 75 LYS H H 1 8.569 0.020 . 1 . . . . 75 LYS H . 16872 1 810 . 1 1 75 75 LYS HA H 1 4.424 0.020 . 1 . . . . 75 LYS HA . 16872 1 811 . 1 1 75 75 LYS HB2 H 1 1.879 0.020 . 2 . . . . 75 LYS HB2 . 16872 1 812 . 1 1 75 75 LYS HB3 H 1 1.088 0.020 . 2 . . . . 75 LYS HB3 . 16872 1 813 . 1 1 75 75 LYS HD2 H 1 1.627 0.020 . 2 . . . . 75 LYS HD2 . 16872 1 814 . 1 1 75 75 LYS HD3 H 1 1.627 0.020 . 2 . . . . 75 LYS HD3 . 16872 1 815 . 1 1 75 75 LYS HE2 H 1 2.912 0.020 . 2 . . . . 75 LYS HE2 . 16872 1 816 . 1 1 75 75 LYS HE3 H 1 2.912 0.020 . 2 . . . . 75 LYS HE3 . 16872 1 817 . 1 1 75 75 LYS HG2 H 1 1.301 0.020 . 2 . . . . 75 LYS HG2 . 16872 1 818 . 1 1 75 75 LYS HG3 H 1 1.250 0.020 . 2 . . . . 75 LYS HG3 . 16872 1 819 . 1 1 75 75 LYS CA C 13 51.641 0.400 . 1 . . . . 75 LYS CA . 16872 1 820 . 1 1 75 75 LYS CB C 13 31.273 0.400 . 1 . . . . 75 LYS CB . 16872 1 821 . 1 1 75 75 LYS CD C 13 26.628 0.400 . 1 . . . . 75 LYS CD . 16872 1 822 . 1 1 75 75 LYS CE C 13 39.710 0.400 . 1 . . . . 75 LYS CE . 16872 1 823 . 1 1 75 75 LYS CG C 13 22.798 0.400 . 1 . . . . 75 LYS CG . 16872 1 824 . 1 1 75 75 LYS N N 15 127.722 0.400 . 1 . . . . 75 LYS N . 16872 1 825 . 1 1 76 76 TRP H H 1 6.676 0.020 . 1 . . . . 76 TRP H . 16872 1 826 . 1 1 76 76 TRP HA H 1 4.396 0.020 . 1 . . . . 76 TRP HA . 16872 1 827 . 1 1 76 76 TRP HB2 H 1 2.820 0.020 . 2 . . . . 76 TRP HB2 . 16872 1 828 . 1 1 76 76 TRP HB3 H 1 2.506 0.020 . 2 . . . . 76 TRP HB3 . 16872 1 829 . 1 1 76 76 TRP HD1 H 1 5.959 0.020 . 1 . . . . 76 TRP HD1 . 16872 1 830 . 1 1 76 76 TRP HE1 H 1 10.150 0.020 . 1 . . . . 76 TRP HE1 . 16872 1 831 . 1 1 76 76 TRP HE3 H 1 7.146 0.020 . 1 . . . . 76 TRP HE3 . 16872 1 832 . 1 1 76 76 TRP HH2 H 1 7.143 0.020 . 1 . . . . 76 TRP HH2 . 16872 1 833 . 1 1 76 76 TRP HZ2 H 1 7.201 0.020 . 1 . . . . 76 TRP HZ2 . 16872 1 834 . 1 1 76 76 TRP HZ3 H 1 6.798 0.020 . 1 . . . . 76 TRP HZ3 . 16872 1 835 . 1 1 76 76 TRP CA C 13 54.227 0.400 . 1 . . . . 76 TRP CA . 16872 1 836 . 1 1 76 76 TRP CB C 13 29.053 0.400 . 1 . . . . 76 TRP CB . 16872 1 837 . 1 1 76 76 TRP CD1 C 13 124.861 0.400 . 1 . . . . 76 TRP CD1 . 16872 1 838 . 1 1 76 76 TRP N N 15 118.445 0.400 . 1 . . . . 76 TRP N . 16872 1 839 . 1 1 76 76 TRP NE1 N 15 128.580 0.400 . 1 . . . . 76 TRP NE1 . 16872 1 840 . 1 1 77 77 GLU H H 1 9.144 0.020 . 1 . . . . 77 GLU H . 16872 1 841 . 1 1 77 77 GLU HA H 1 4.832 0.020 . 1 . . . . 77 GLU HA . 16872 1 842 . 1 1 77 77 GLU HB2 H 1 2.113 0.020 . 2 . . . . 77 GLU HB2 . 16872 1 843 . 1 1 77 77 GLU HB3 H 1 2.020 0.020 . 2 . . . . 77 GLU HB3 . 16872 1 844 . 1 1 77 77 GLU HG2 H 1 2.389 0.020 . 2 . . . . 77 GLU HG2 . 16872 1 845 . 1 1 77 77 GLU HG3 H 1 2.277 0.020 . 2 . . . . 77 GLU HG3 . 16872 1 846 . 1 1 77 77 GLU CA C 13 52.116 0.400 . 1 . . . . 77 GLU CA . 16872 1 847 . 1 1 77 77 GLU CB C 13 30.733 0.400 . 1 . . . . 77 GLU CB . 16872 1 848 . 1 1 77 77 GLU CG C 13 33.713 0.400 . 1 . . . . 77 GLU CG . 16872 1 849 . 1 1 77 77 GLU N N 15 122.125 0.400 . 1 . . . . 77 GLU N . 16872 1 850 . 1 1 78 78 ARG H H 1 9.048 0.020 . 1 . . . . 78 ARG H . 16872 1 851 . 1 1 78 78 ARG HA H 1 4.129 0.020 . 1 . . . . 78 ARG HA . 16872 1 852 . 1 1 78 78 ARG HB2 H 1 1.769 0.020 . 2 . . . . 78 ARG HB2 . 16872 1 853 . 1 1 78 78 ARG HB3 H 1 1.707 0.020 . 2 . . . . 78 ARG HB3 . 16872 1 854 . 1 1 78 78 ARG HD2 H 1 3.017 0.020 . 2 . . . . 78 ARG HD2 . 16872 1 855 . 1 1 78 78 ARG HD3 H 1 2.950 0.020 . 2 . . . . 78 ARG HD3 . 16872 1 856 . 1 1 78 78 ARG HE H 1 7.661 0.020 . 1 . . . . 78 ARG HE . 16872 1 857 . 1 1 78 78 ARG HG2 H 1 1.486 0.020 . 2 . . . . 78 ARG HG2 . 16872 1 858 . 1 1 78 78 ARG HG3 H 1 1.486 0.020 . 2 . . . . 78 ARG HG3 . 16872 1 859 . 1 1 78 78 ARG CA C 13 54.457 0.400 . 1 . . . . 78 ARG CA . 16872 1 860 . 1 1 78 78 ARG CB C 13 27.898 0.400 . 1 . . . . 78 ARG CB . 16872 1 861 . 1 1 78 78 ARG CD C 13 41.090 0.400 . 1 . . . . 78 ARG CD . 16872 1 862 . 1 1 78 78 ARG CG C 13 24.775 0.400 . 1 . . . . 78 ARG CG . 16872 1 863 . 1 1 78 78 ARG N N 15 126.377 0.400 . 1 . . . . 78 ARG N . 16872 1 864 . 1 1 78 78 ARG NE N 15 84.844 0.400 . 1 . . . . 78 ARG NE . 16872 1 865 . 1 1 79 79 VAL H H 1 8.165 0.020 . 1 . . . . 79 VAL H . 16872 1 866 . 1 1 79 79 VAL HA H 1 4.372 0.020 . 1 . . . . 79 VAL HA . 16872 1 867 . 1 1 79 79 VAL HB H 1 2.081 0.020 . 1 . . . . 79 VAL HB . 16872 1 868 . 1 1 79 79 VAL HG11 H 1 0.839 0.020 . 2 . . . . 79 VAL HG1 . 16872 1 869 . 1 1 79 79 VAL HG12 H 1 0.839 0.020 . 2 . . . . 79 VAL HG1 . 16872 1 870 . 1 1 79 79 VAL HG13 H 1 0.839 0.020 . 2 . . . . 79 VAL HG1 . 16872 1 871 . 1 1 79 79 VAL HG21 H 1 0.726 0.020 . 2 . . . . 79 VAL HG2 . 16872 1 872 . 1 1 79 79 VAL HG22 H 1 0.726 0.020 . 2 . . . . 79 VAL HG2 . 16872 1 873 . 1 1 79 79 VAL HG23 H 1 0.726 0.020 . 2 . . . . 79 VAL HG2 . 16872 1 874 . 1 1 79 79 VAL CA C 13 58.573 0.400 . 1 . . . . 79 VAL CA . 16872 1 875 . 1 1 79 79 VAL CB C 13 32.300 0.400 . 1 . . . . 79 VAL CB . 16872 1 876 . 1 1 79 79 VAL CG1 C 13 19.541 0.400 . 1 . . . . 79 VAL CG1 . 16872 1 877 . 1 1 79 79 VAL CG2 C 13 17.645 0.400 . 1 . . . . 79 VAL CG2 . 16872 1 878 . 1 1 79 79 VAL N N 15 122.365 0.400 . 1 . . . . 79 VAL N . 16872 1 879 . 1 1 80 80 GLY H H 1 8.271 0.020 . 1 . . . . 80 GLY H . 16872 1 880 . 1 1 80 80 GLY HA2 H 1 4.122 0.020 . 2 . . . . 80 GLY HA2 . 16872 1 881 . 1 1 80 80 GLY HA3 H 1 3.682 0.020 . 2 . . . . 80 GLY HA3 . 16872 1 882 . 1 1 80 80 GLY CA C 13 42.321 0.400 . 1 . . . . 80 GLY CA . 16872 1 883 . 1 1 80 80 GLY N N 15 109.534 0.400 . 1 . . . . 80 GLY N . 16872 1 884 . 1 1 81 81 MET H H 1 8.006 0.020 . 1 . . . . 81 MET H . 16872 1 885 . 1 1 81 81 MET HA H 1 3.836 0.020 . 1 . . . . 81 MET HA . 16872 1 886 . 1 1 81 81 MET HB2 H 1 1.688 0.020 . 2 . . . . 81 MET HB2 . 16872 1 887 . 1 1 81 81 MET HB3 H 1 1.510 0.020 . 2 . . . . 81 MET HB3 . 16872 1 888 . 1 1 81 81 MET HE1 H 1 1.928 0.020 . 1 . . . . 81 MET HE . 16872 1 889 . 1 1 81 81 MET HE2 H 1 1.928 0.020 . 1 . . . . 81 MET HE . 16872 1 890 . 1 1 81 81 MET HE3 H 1 1.928 0.020 . 1 . . . . 81 MET HE . 16872 1 891 . 1 1 81 81 MET HG2 H 1 2.147 0.020 . 2 . . . . 81 MET HG2 . 16872 1 892 . 1 1 81 81 MET HG3 H 1 2.147 0.020 . 2 . . . . 81 MET HG3 . 16872 1 893 . 1 1 81 81 MET CA C 13 53.169 0.400 . 1 . . . . 81 MET CA . 16872 1 894 . 1 1 81 81 MET CB C 13 31.215 0.400 . 1 . . . . 81 MET CB . 16872 1 895 . 1 1 81 81 MET CE C 13 14.813 0.400 . 1 . . . . 81 MET CE . 16872 1 896 . 1 1 81 81 MET CG C 13 29.337 0.400 . 1 . . . . 81 MET CG . 16872 1 897 . 1 1 81 81 MET N N 15 118.882 0.400 . 1 . . . . 81 MET N . 16872 1 898 . 1 1 82 82 LEU H H 1 7.985 0.020 . 1 . . . . 82 LEU H . 16872 1 899 . 1 1 82 82 LEU HA H 1 4.253 0.020 . 1 . . . . 82 LEU HA . 16872 1 900 . 1 1 82 82 LEU HB2 H 1 1.457 0.020 . 2 . . . . 82 LEU HB2 . 16872 1 901 . 1 1 82 82 LEU HB3 H 1 1.457 0.020 . 2 . . . . 82 LEU HB3 . 16872 1 902 . 1 1 82 82 LEU HD11 H 1 0.789 0.020 . 2 . . . . 82 LEU HD1 . 16872 1 903 . 1 1 82 82 LEU HD12 H 1 0.789 0.020 . 2 . . . . 82 LEU HD1 . 16872 1 904 . 1 1 82 82 LEU HD13 H 1 0.789 0.020 . 2 . . . . 82 LEU HD1 . 16872 1 905 . 1 1 82 82 LEU HD21 H 1 0.789 0.020 . 2 . . . . 82 LEU HD2 . 16872 1 906 . 1 1 82 82 LEU HD22 H 1 0.789 0.020 . 2 . . . . 82 LEU HD2 . 16872 1 907 . 1 1 82 82 LEU HD23 H 1 0.789 0.020 . 2 . . . . 82 LEU HD2 . 16872 1 908 . 1 1 82 82 LEU HG H 1 1.596 0.020 . 1 . . . . 82 LEU HG . 16872 1 909 . 1 1 82 82 LEU CA C 13 52.711 0.400 . 1 . . . . 82 LEU CA . 16872 1 910 . 1 1 82 82 LEU CB C 13 40.246 0.400 . 1 . . . . 82 LEU CB . 16872 1 911 . 1 1 82 82 LEU CD1 C 13 24.743 0.400 . 1 . . . . 82 LEU CD1 . 16872 1 912 . 1 1 82 82 LEU CD2 C 13 21.224 0.400 . 1 . . . . 82 LEU CD2 . 16872 1 913 . 1 1 82 82 LEU CG C 13 22.240 0.400 . 1 . . . . 82 LEU CG . 16872 1 914 . 1 1 82 82 LEU N N 15 123.888 0.400 . 1 . . . . 82 LEU N . 16872 1 915 . 1 1 83 83 LYS H H 1 8.261 0.020 . 1 . . . . 83 LYS H . 16872 1 916 . 1 1 83 83 LYS HA H 1 4.204 0.020 . 1 . . . . 83 LYS HA . 16872 1 917 . 1 1 83 83 LYS HB2 H 1 1.638 0.020 . 2 . . . . 83 LYS HB2 . 16872 1 918 . 1 1 83 83 LYS HB3 H 1 1.638 0.020 . 2 . . . . 83 LYS HB3 . 16872 1 919 . 1 1 83 83 LYS HD2 H 1 1.727 0.020 . 2 . . . . 83 LYS HD2 . 16872 1 920 . 1 1 83 83 LYS HD3 H 1 1.727 0.020 . 2 . . . . 83 LYS HD3 . 16872 1 921 . 1 1 83 83 LYS HE2 H 1 2.926 0.020 . 2 . . . . 83 LYS HE2 . 16872 1 922 . 1 1 83 83 LYS HE3 H 1 2.926 0.020 . 2 . . . . 83 LYS HE3 . 16872 1 923 . 1 1 83 83 LYS HG2 H 1 1.338 0.020 . 2 . . . . 83 LYS HG2 . 16872 1 924 . 1 1 83 83 LYS HG3 H 1 1.338 0.020 . 2 . . . . 83 LYS HG3 . 16872 1 925 . 1 1 83 83 LYS CA C 13 54.018 0.400 . 1 . . . . 83 LYS CA . 16872 1 926 . 1 1 83 83 LYS CB C 13 30.844 0.400 . 1 . . . . 83 LYS CB . 16872 1 927 . 1 1 83 83 LYS CD C 13 26.689 0.400 . 1 . . . . 83 LYS CD . 16872 1 928 . 1 1 83 83 LYS CE C 13 39.764 0.400 . 1 . . . . 83 LYS CE . 16872 1 929 . 1 1 83 83 LYS CG C 13 22.346 0.400 . 1 . . . . 83 LYS CG . 16872 1 930 . 1 1 83 83 LYS N N 15 123.001 0.400 . 1 . . . . 83 LYS N . 16872 1 931 . 1 1 84 84 GLU H H 1 8.392 0.020 . 1 . . . . 84 GLU H . 16872 1 932 . 1 1 84 84 GLU HA H 1 4.215 0.020 . 1 . . . . 84 GLU HA . 16872 1 933 . 1 1 84 84 GLU HB2 H 1 1.961 0.020 . 2 . . . . 84 GLU HB2 . 16872 1 934 . 1 1 84 84 GLU HB3 H 1 1.857 0.020 . 2 . . . . 84 GLU HB3 . 16872 1 935 . 1 1 84 84 GLU HG2 H 1 2.179 0.020 . 2 . . . . 84 GLU HG2 . 16872 1 936 . 1 1 84 84 GLU HG3 H 1 2.179 0.020 . 2 . . . . 84 GLU HG3 . 16872 1 937 . 1 1 84 84 GLU CA C 13 54.187 0.400 . 1 . . . . 84 GLU CA . 16872 1 938 . 1 1 84 84 GLU CB C 13 28.284 0.400 . 1 . . . . 84 GLU CB . 16872 1 939 . 1 1 84 84 GLU CG C 13 34.043 0.400 . 1 . . . . 84 GLU CG . 16872 1 940 . 1 1 84 84 GLU N N 15 122.972 0.400 . 1 . . . . 84 GLU N . 16872 1 941 . 1 1 85 85 LYS H H 1 8.414 0.020 . 1 . . . . 85 LYS H . 16872 1 942 . 1 1 85 85 LYS HA H 1 4.307 0.020 . 1 . . . . 85 LYS HA . 16872 1 943 . 1 1 85 85 LYS HB2 H 1 1.796 0.020 . 2 . . . . 85 LYS HB2 . 16872 1 944 . 1 1 85 85 LYS HB3 H 1 1.796 0.020 . 2 . . . . 85 LYS HB3 . 16872 1 945 . 1 1 85 85 LYS HD2 H 1 1.717 0.020 . 2 . . . . 85 LYS HD2 . 16872 1 946 . 1 1 85 85 LYS HD3 H 1 1.656 0.020 . 2 . . . . 85 LYS HD3 . 16872 1 947 . 1 1 85 85 LYS HE2 H 1 2.945 0.020 . 2 . . . . 85 LYS HE2 . 16872 1 948 . 1 1 85 85 LYS HE3 H 1 2.945 0.020 . 2 . . . . 85 LYS HE3 . 16872 1 949 . 1 1 85 85 LYS HG2 H 1 1.386 0.020 . 2 . . . . 85 LYS HG2 . 16872 1 950 . 1 1 85 85 LYS HG3 H 1 1.386 0.020 . 2 . . . . 85 LYS HG3 . 16872 1 951 . 1 1 85 85 LYS CA C 13 54.193 0.400 . 1 . . . . 85 LYS CA . 16872 1 952 . 1 1 85 85 LYS CB C 13 30.668 0.400 . 1 . . . . 85 LYS CB . 16872 1 953 . 1 1 85 85 LYS CD C 13 26.676 0.400 . 1 . . . . 85 LYS CD . 16872 1 954 . 1 1 85 85 LYS CE C 13 39.780 0.400 . 1 . . . . 85 LYS CE . 16872 1 955 . 1 1 85 85 LYS CG C 13 22.435 0.400 . 1 . . . . 85 LYS CG . 16872 1 956 . 1 1 85 85 LYS N N 15 122.776 0.400 . 1 . . . . 85 LYS N . 16872 1 957 . 1 1 86 86 THR H H 1 8.094 0.020 . 1 . . . . 86 THR H . 16872 1 958 . 1 1 86 86 THR HA H 1 4.339 0.020 . 1 . . . . 86 THR HA . 16872 1 959 . 1 1 86 86 THR HB H 1 4.174 0.020 . 1 . . . . 86 THR HB . 16872 1 960 . 1 1 86 86 THR HG21 H 1 1.144 0.020 . 1 . . . . 86 THR HG2 . 16872 1 961 . 1 1 86 86 THR HG22 H 1 1.144 0.020 . 1 . . . . 86 THR HG2 . 16872 1 962 . 1 1 86 86 THR HG23 H 1 1.144 0.020 . 1 . . . . 86 THR HG2 . 16872 1 963 . 1 1 86 86 THR CA C 13 59.298 0.400 . 1 . . . . 86 THR CA . 16872 1 964 . 1 1 86 86 THR CB C 13 67.786 0.400 . 1 . . . . 86 THR CB . 16872 1 965 . 1 1 86 86 THR CG2 C 13 19.224 0.400 . 1 . . . . 86 THR CG2 . 16872 1 966 . 1 1 86 86 THR N N 15 115.167 0.400 . 1 . . . . 86 THR N . 16872 1 967 . 1 1 87 87 GLY H H 1 8.221 0.020 . 1 . . . . 87 GLY H . 16872 1 968 . 1 1 87 87 GLY HA2 H 1 4.115 0.020 . 2 . . . . 87 GLY HA2 . 16872 1 969 . 1 1 87 87 GLY HA3 H 1 4.045 0.020 . 2 . . . . 87 GLY HA3 . 16872 1 970 . 1 1 87 87 GLY CA C 13 42.318 0.400 . 1 . . . . 87 GLY CA . 16872 1 971 . 1 1 87 87 GLY N N 15 111.199 0.400 . 1 . . . . 87 GLY N . 16872 1 972 . 1 1 88 88 PRO HA H 1 4.366 0.020 . 1 . . . . 88 PRO HA . 16872 1 973 . 1 1 88 88 PRO HB2 H 1 2.211 0.020 . 2 . . . . 88 PRO HB2 . 16872 1 974 . 1 1 88 88 PRO HB3 H 1 2.211 0.020 . 2 . . . . 88 PRO HB3 . 16872 1 975 . 1 1 88 88 PRO HD2 H 1 3.566 0.020 . 2 . . . . 88 PRO HD2 . 16872 1 976 . 1 1 88 88 PRO HD3 H 1 3.566 0.020 . 2 . . . . 88 PRO HD3 . 16872 1 977 . 1 1 88 88 PRO HG2 H 1 1.935 0.020 . 2 . . . . 88 PRO HG2 . 16872 1 978 . 1 1 88 88 PRO HG3 H 1 1.835 0.020 . 2 . . . . 88 PRO HG3 . 16872 1 979 . 1 1 88 88 PRO CA C 13 60.760 0.400 . 1 . . . . 88 PRO CA . 16872 1 980 . 1 1 88 88 PRO CB C 13 29.923 0.400 . 1 . . . . 88 PRO CB . 16872 1 981 . 1 1 88 88 PRO CD C 13 47.483 0.400 . 1 . . . . 88 PRO CD . 16872 1 982 . 1 1 88 88 PRO CG C 13 24.777 0.400 . 1 . . . . 88 PRO CG . 16872 1 983 . 1 1 89 89 LYS H H 1 8.359 0.020 . 1 . . . . 89 LYS H . 16872 1 984 . 1 1 89 89 LYS HA H 1 4.256 0.020 . 1 . . . . 89 LYS HA . 16872 1 985 . 1 1 89 89 LYS HB2 H 1 1.736 0.020 . 2 . . . . 89 LYS HB2 . 16872 1 986 . 1 1 89 89 LYS HB3 H 1 1.736 0.020 . 2 . . . . 89 LYS HB3 . 16872 1 987 . 1 1 89 89 LYS HD2 H 1 1.649 0.020 . 2 . . . . 89 LYS HD2 . 16872 1 988 . 1 1 89 89 LYS HD3 H 1 1.649 0.020 . 2 . . . . 89 LYS HD3 . 16872 1 989 . 1 1 89 89 LYS HE2 H 1 2.941 0.020 . 2 . . . . 89 LYS HE2 . 16872 1 990 . 1 1 89 89 LYS HE3 H 1 2.941 0.020 . 2 . . . . 89 LYS HE3 . 16872 1 991 . 1 1 89 89 LYS HG2 H 1 1.376 0.020 . 2 . . . . 89 LYS HG2 . 16872 1 992 . 1 1 89 89 LYS HG3 H 1 1.376 0.020 . 2 . . . . 89 LYS HG3 . 16872 1 993 . 1 1 89 89 LYS CA C 13 53.835 0.400 . 1 . . . . 89 LYS CA . 16872 1 994 . 1 1 89 89 LYS CB C 13 30.544 0.400 . 1 . . . . 89 LYS CB . 16872 1 995 . 1 1 89 89 LYS CD C 13 26.594 0.400 . 1 . . . . 89 LYS CD . 16872 1 996 . 1 1 89 89 LYS CE C 13 39.771 0.400 . 1 . . . . 89 LYS CE . 16872 1 997 . 1 1 89 89 LYS CG C 13 22.283 0.400 . 1 . . . . 89 LYS CG . 16872 1 998 . 1 1 89 89 LYS N N 15 121.604 0.400 . 1 . . . . 89 LYS N . 16872 1 999 . 1 1 90 90 LEU H H 1 8.295 0.020 . 1 . . . . 90 LEU H . 16872 1 1000 . 1 1 90 90 LEU HA H 1 4.315 0.020 . 1 . . . . 90 LEU HA . 16872 1 1001 . 1 1 90 90 LEU HB2 H 1 1.600 0.020 . 2 . . . . 90 LEU HB2 . 16872 1 1002 . 1 1 90 90 LEU HB3 H 1 1.543 0.020 . 2 . . . . 90 LEU HB3 . 16872 1 1003 . 1 1 90 90 LEU HD11 H 1 0.840 0.020 . 2 . . . . 90 LEU HD1 . 16872 1 1004 . 1 1 90 90 LEU HD12 H 1 0.840 0.020 . 2 . . . . 90 LEU HD1 . 16872 1 1005 . 1 1 90 90 LEU HD13 H 1 0.840 0.020 . 2 . . . . 90 LEU HD1 . 16872 1 1006 . 1 1 90 90 LEU HD21 H 1 0.840 0.020 . 2 . . . . 90 LEU HD2 . 16872 1 1007 . 1 1 90 90 LEU HD22 H 1 0.840 0.020 . 2 . . . . 90 LEU HD2 . 16872 1 1008 . 1 1 90 90 LEU HD23 H 1 0.840 0.020 . 2 . . . . 90 LEU HD2 . 16872 1 1009 . 1 1 90 90 LEU HG H 1 1.592 0.020 . 1 . . . . 90 LEU HG . 16872 1 1010 . 1 1 90 90 LEU CA C 13 52.990 0.400 . 1 . . . . 90 LEU CA . 16872 1 1011 . 1 1 90 90 LEU CB C 13 40.002 0.400 . 1 . . . . 90 LEU CB . 16872 1 1012 . 1 1 90 90 LEU CD1 C 13 24.697 0.400 . 1 . . . . 90 LEU CD1 . 16872 1 1013 . 1 1 90 90 LEU CD2 C 13 20.972 0.400 . 1 . . . . 90 LEU CD2 . 16872 1 1014 . 1 1 90 90 LEU CG C 13 22.415 0.400 . 1 . . . . 90 LEU CG . 16872 1 1015 . 1 1 90 90 LEU N N 15 124.492 0.400 . 1 . . . . 90 LEU N . 16872 1 1016 . 1 1 91 91 GLY H H 1 8.387 0.020 . 1 . . . . 91 GLY H . 16872 1 1017 . 1 1 91 91 GLY HA2 H 1 3.888 0.020 . 2 . . . . 91 GLY HA2 . 16872 1 1018 . 1 1 91 91 GLY HA3 H 1 3.888 0.020 . 2 . . . . 91 GLY HA3 . 16872 1 1019 . 1 1 91 91 GLY CA C 13 42.994 0.400 . 1 . . . . 91 GLY CA . 16872 1 1020 . 1 1 91 91 GLY N N 15 110.579 0.400 . 1 . . . . 91 GLY N . 16872 1 1021 . 1 1 92 92 GLY H H 1 7.869 0.020 . 1 . . . . 92 GLY H . 16872 1 1022 . 1 1 92 92 GLY HA2 H 1 3.701 0.020 . 2 . . . . 92 GLY HA2 . 16872 1 1023 . 1 1 92 92 GLY HA3 H 1 3.701 0.020 . 2 . . . . 92 GLY HA3 . 16872 1 1024 . 1 1 92 92 GLY CA C 13 43.750 0.400 . 1 . . . . 92 GLY CA . 16872 1 1025 . 1 1 92 92 GLY N N 15 114.927 0.400 . 1 . . . . 92 GLY N . 16872 1 stop_ save_