data_6962 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6962 _Entry.Title ; Resonance Assignments of 10:0-ACP ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-01-30 _Entry.Accession_date 2006-01-30 _Entry.Last_release_date 2007-01-29 _Entry.Original_release_date 2007-01-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details "Assignment of Spinach ACP with covalently bound 4' phosphopantetheine and decanoate" _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 Gregory Zornetzer . A. . 6962 2 Brian Fox . G. . 6962 3 John Markley . L. . 6962 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6962 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 343 6962 '15N chemical shifts' 86 6962 '1H chemical shifts' 612 6962 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2007-01-29 2006-01-30 original author . 6962 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2FVE 'BMRB Entry Tracking System' 6962 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6962 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16618110 _Citation.Full_citation . _Citation.Title 'Solution Structures of Spinach Acyl Carrier Protein with Decanoate and Stearate' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 45 _Citation.Journal_issue 16 _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 5217 _Citation.Page_last 5227 _Citation.Year 2006 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Gregory Zornetzer . A. . 6962 1 2 Brian Fox . G. . 6962 1 3 John Markley . L. . 6962 1 stop_ save_ save_Production_paper _Citation.Sf_category citations _Citation.Sf_framecode Production_paper _Citation.Entry_ID 6962 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16325425 _Citation.Full_citation . _Citation.Title ; Preparation of isotopically labeled spinach acyl-acyl carrier protein for NMR structural studies ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Prot. Expr. Purif.' _Citation.Journal_name_full . _Citation.Journal_volume 46 _Citation.Journal_issue 2 _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 446 _Citation.Page_last 455 _Citation.Year 2006 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Gregory Zornetzer . A. . 6962 2 2 Robert White . D. . 6962 2 3 John Markley . L. . 6962 2 4 Brian Fox . G. . 6962 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6962 _Assembly.ID 1 _Assembly.Name '10:0 ACP from spinach' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 2 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; spinach ACP with a 4' phosphopantetheine group attached at S38. A decanoate fatty acid is attached by a thioester to the phosphopantetheine thiol ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID 'protein-ligand system' 6962 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'acyl carrier protein' 1 $ACP . . yes native no no . 'carrier protein' . 6962 1 2 Phosphopantetheine 2 $PNS . . yes unfolded no no . linker . 6962 1 3 Decanoate 3 $DKA . . yes 'molten globule' no no . 'fatty acid ligand' . 6962 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 phosphodiester single . 1 . 1 SER 38 38 CB . 2 . 2 PNS 1 1 O23 . . . . . . . . . . 6962 1 2 thioester single . 2 . 2 PNS 1 1 S44 . 3 . 3 DKA 1 1 C1 . . . . . . . . . . 6962 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 SER 38 38 OG . . . . 6962 1 2 . 1 1 SER 38 38 HG . . . . 6962 1 3 . 2 2 PNS 1 1 HOP1 . . . . 6962 1 4 . 2 2 PNS 1 1 H44 . . . . 6962 1 5 . 3 3 DKA 1 1 O2 . . . . 6962 1 6 . 3 3 DKA 1 1 H2 . . . . 6962 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ACP _Entity.Sf_category entity _Entity.Sf_framecode ACP _Entity.Entry_ID 6962 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Acyl Carrier Protein' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AKKETIDKVSDIVKEKLALG ADVVVTADSEFSKLGADSLD TVEIVMNLEEEFGINVDEDK AQDISTIQQAADVIEGLLEK KA ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 82 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'phosphodiester from S38 to phosphopantetheine' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 6962 1 2 . LYS . 6962 1 3 . LYS . 6962 1 4 . GLU . 6962 1 5 . THR . 6962 1 6 . ILE . 6962 1 7 . ASP . 6962 1 8 . LYS . 6962 1 9 . VAL . 6962 1 10 . SER . 6962 1 11 . ASP . 6962 1 12 . ILE . 6962 1 13 . VAL . 6962 1 14 . LYS . 6962 1 15 . GLU . 6962 1 16 . LYS . 6962 1 17 . LEU . 6962 1 18 . ALA . 6962 1 19 . LEU . 6962 1 20 . GLY . 6962 1 21 . ALA . 6962 1 22 . ASP . 6962 1 23 . VAL . 6962 1 24 . VAL . 6962 1 25 . VAL . 6962 1 26 . THR . 6962 1 27 . ALA . 6962 1 28 . ASP . 6962 1 29 . SER . 6962 1 30 . GLU . 6962 1 31 . PHE . 6962 1 32 . SER . 6962 1 33 . LYS . 6962 1 34 . LEU . 6962 1 35 . GLY . 6962 1 36 . ALA . 6962 1 37 . ASP . 6962 1 38 . SER . 6962 1 39 . LEU . 6962 1 40 . ASP . 6962 1 41 . THR . 6962 1 42 . VAL . 6962 1 43 . GLU . 6962 1 44 . ILE . 6962 1 45 . VAL . 6962 1 46 . MET . 6962 1 47 . ASN . 6962 1 48 . LEU . 6962 1 49 . GLU . 6962 1 50 . GLU . 6962 1 51 . GLU . 6962 1 52 . PHE . 6962 1 53 . GLY . 6962 1 54 . ILE . 6962 1 55 . ASN . 6962 1 56 . VAL . 6962 1 57 . ASP . 6962 1 58 . GLU . 6962 1 59 . ASP . 6962 1 60 . LYS . 6962 1 61 . ALA . 6962 1 62 . GLN . 6962 1 63 . ASP . 6962 1 64 . ILE . 6962 1 65 . SER . 6962 1 66 . THR . 6962 1 67 . ILE . 6962 1 68 . GLN . 6962 1 69 . GLN . 6962 1 70 . ALA . 6962 1 71 . ALA . 6962 1 72 . ASP . 6962 1 73 . VAL . 6962 1 74 . ILE . 6962 1 75 . GLU . 6962 1 76 . GLY . 6962 1 77 . LEU . 6962 1 78 . LEU . 6962 1 79 . GLU . 6962 1 80 . LYS . 6962 1 81 . LYS . 6962 1 82 . ALA . 6962 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 6962 1 . LYS 2 2 6962 1 . LYS 3 3 6962 1 . GLU 4 4 6962 1 . THR 5 5 6962 1 . ILE 6 6 6962 1 . ASP 7 7 6962 1 . LYS 8 8 6962 1 . VAL 9 9 6962 1 . SER 10 10 6962 1 . ASP 11 11 6962 1 . ILE 12 12 6962 1 . VAL 13 13 6962 1 . LYS 14 14 6962 1 . GLU 15 15 6962 1 . LYS 16 16 6962 1 . LEU 17 17 6962 1 . ALA 18 18 6962 1 . LEU 19 19 6962 1 . GLY 20 20 6962 1 . ALA 21 21 6962 1 . ASP 22 22 6962 1 . VAL 23 23 6962 1 . VAL 24 24 6962 1 . VAL 25 25 6962 1 . THR 26 26 6962 1 . ALA 27 27 6962 1 . ASP 28 28 6962 1 . SER 29 29 6962 1 . GLU 30 30 6962 1 . PHE 31 31 6962 1 . SER 32 32 6962 1 . LYS 33 33 6962 1 . LEU 34 34 6962 1 . GLY 35 35 6962 1 . ALA 36 36 6962 1 . ASP 37 37 6962 1 . SER 38 38 6962 1 . LEU 39 39 6962 1 . ASP 40 40 6962 1 . THR 41 41 6962 1 . VAL 42 42 6962 1 . GLU 43 43 6962 1 . ILE 44 44 6962 1 . VAL 45 45 6962 1 . MET 46 46 6962 1 . ASN 47 47 6962 1 . LEU 48 48 6962 1 . GLU 49 49 6962 1 . GLU 50 50 6962 1 . GLU 51 51 6962 1 . PHE 52 52 6962 1 . GLY 53 53 6962 1 . ILE 54 54 6962 1 . ASN 55 55 6962 1 . VAL 56 56 6962 1 . ASP 57 57 6962 1 . GLU 58 58 6962 1 . ASP 59 59 6962 1 . LYS 60 60 6962 1 . ALA 61 61 6962 1 . GLN 62 62 6962 1 . ASP 63 63 6962 1 . ILE 64 64 6962 1 . SER 65 65 6962 1 . THR 66 66 6962 1 . ILE 67 67 6962 1 . GLN 68 68 6962 1 . GLN 69 69 6962 1 . ALA 70 70 6962 1 . ALA 71 71 6962 1 . ASP 72 72 6962 1 . VAL 73 73 6962 1 . ILE 74 74 6962 1 . GLU 75 75 6962 1 . GLY 76 76 6962 1 . LEU 77 77 6962 1 . LEU 78 78 6962 1 . GLU 79 79 6962 1 . LYS 80 80 6962 1 . LYS 81 81 6962 1 . ALA 82 82 6962 1 stop_ save_ save_PNS _Entity.Sf_category entity _Entity.Sf_framecode PNS _Entity.Entry_ID 6962 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name PNS _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 PNS _Entity.Nonpolymer_comp_label $chem_comp_PNS _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PNS . 6962 2 stop_ save_ save_DKA _Entity.Sf_category entity _Entity.Sf_framecode DKA _Entity.Entry_ID 6962 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name DKA _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 DKA _Entity.Nonpolymer_comp_label $chem_comp_DKA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _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 'bound in thioester to phosphopantetheine' _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 . DKA . 6962 3 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 6962 _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 $ACP . 3562 organism . 'Spinacia oleracea' Spinach . . Eukaryota Viridiplantae Spinacia oleracea . . . . . . . . . . . . . . . . . . . . . 6962 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 6962 _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 $ACP . 'recombinant technology' . 'E. coli' 'BL21(DE3) from Novagen' . Escherichia coli BL21(DE3) . . . . . . . . . . . . plasmid . . pSACP-2t 'spinach ACP overexpression vector with tetracycline resistance marker' . . . 2 $Production_paper 6962 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PNS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PNS _Chem_comp.Entry_ID 6962 _Chem_comp.ID PNS _Chem_comp.Provenance . _Chem_comp.Name 4'-PHOSPHOPANTETHEINE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code PNS _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PNS _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C11 H23 N2 O7 P S' _Chem_comp.Formula_weight 358.348 _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 PDBe _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 Wed Sep 7 14:17:31 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O SMILES 'OpenEye OEToolkits' 1.5.0 6962 PNS CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6962 PNS CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS SMILES_CANONICAL CACTVS 3.341 6962 PNS CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS SMILES CACTVS 3.341 6962 PNS InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1 InChI InChI 1.03 6962 PNS JDMUPRLRUUMCTL-VIFPVBQESA-N InChIKey InChI 1.03 6962 PNS O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O SMILES ACDLabs 10.04 6962 PNS 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 '[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6962 PNS N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide 'SYSTEMATIC NAME' ACDLabs 10.04 6962 PNS 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 O23 . O23 . . O . . N 0 . . . . no no . . . . 15.870 . 21.360 . 34.987 . 3.289 -0.662 4.804 1 . 6962 PNS P24 . P24 . . P . . N 0 . . . . no no . . . . 15.798 . 22.494 . 33.901 . 2.094 0.159 4.105 2 . 6962 PNS O25 . O25 . . O . . N 0 . . . . no no . . . . 17.124 . 23.240 . 33.748 . 2.606 0.763 2.703 3 . 6962 PNS O26 . O26 . . O . . N 0 . . . . no no . . . . 15.308 . 21.923 . 32.562 . 1.669 1.264 4.993 4 . 6962 PNS O27 . O27 . . O . . N 0 . . . . no no . . . . 14.706 . 23.477 . 34.569 . 0.848 -0.826 3.840 5 . 6962 PNS C28 . C28 . . C . . N 0 . . . . no no . . . . 14.144 . 24.496 . 33.763 . -0.174 -0.042 3.222 6 . 6962 PNS C29 . C29 . . C . . N 0 . . . . no no . . . . 12.623 . 24.578 . 34.014 . -1.393 -0.924 2.942 7 . 6962 PNS C30 . C30 . . C . . N 0 . . . . no no . . . . 11.988 . 23.181 . 33.695 . -0.991 -2.068 2.009 8 . 6962 PNS C31 . C31 . . C . . N 0 . . . . no no . . . . 12.389 . 24.955 . 35.530 . -1.918 -1.500 4.258 9 . 6962 PNS C32 . C32 . . C . . R 0 . . . . no no . . . . 12.097 . 25.714 . 33.043 . -2.487 -0.085 2.280 10 . 6962 PNS O33 . O33 . . O . . N 0 . . . . no no . . . . 12.433 . 25.427 . 31.655 . -2.958 0.898 3.203 11 . 6962 PNS C34 . C34 . . C . . N 0 . . . . no no . . . . 10.554 . 25.930 . 33.179 . -1.927 0.598 1.059 12 . 6962 PNS O35 . O35 . . O . . N 0 . . . . no no . . . . 10.135 . 26.720 . 34.084 . -1.748 1.798 1.065 13 . 6962 PNS N36 . N36 . . N . . N 0 . . . . no no . . . . 9.751 . 25.247 . 32.313 . -1.624 -0.122 -0.037 14 . 6962 PNS C37 . C37 . . C . . N 0 . . . . no no . . . . 8.273 . 25.359 . 32.333 . -1.156 0.552 -1.251 15 . 6962 PNS C38 . C38 . . C . . N 0 . . . . no no . . . . 7.845 . 26.331 . 31.204 . -0.885 -0.487 -2.340 16 . 6962 PNS C39 . C39 . . C . . N 0 . . . . no no . . . . 8.164 . 27.779 . 31.584 . -0.403 0.206 -3.588 17 . 6962 PNS O40 . O40 . . O . . N 0 . . . . no no . . . . 7.379 . 28.487 . 32.525 . -0.287 1.413 -3.604 18 . 6962 PNS N41 . N41 . . N . . N 0 . . . . no no . . . . 9.212 . 28.342 . 31.002 . -0.100 -0.515 -4.686 19 . 6962 PNS C42 . C42 . . C . . N 0 . . . . no no . . . . 9.667 . 29.771 . 31.264 . 0.367 0.159 -5.899 20 . 6962 PNS C43 . C43 . . C . . N 0 . . . . no no . . . . 10.659 . 29.753 . 32.326 . 0.638 -0.880 -6.988 21 . 6962 PNS S44 . S44 . . S . . N 0 . . . . no no . . . . 11.133 . 31.424 . 32.562 . 1.218 -0.045 -8.490 22 . 6962 PNS HOP1 . HOP1 . . H . . N 0 . . . . no no . . . . 15.046 . 20.896 . 35.082 . 4.013 -0.037 4.944 23 . 6962 PNS HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 17.080 . 23.925 . 33.091 . 2.873 0.012 2.156 24 . 6962 PNS H282 . H282 . . H . . N 0 . . . . no no . . . . 14.648 . 25.478 . 33.915 . 0.200 0.367 2.284 25 . 6962 PNS H281 . H281 . . H . . N 0 . . . . no no . . . . 14.384 . 24.358 . 32.683 . -0.459 0.772 3.887 26 . 6962 PNS H303 . H303 . . H . . N 0 . . . . no no . . . . 10.889 . 23.240 . 33.876 . -0.504 -1.660 1.123 27 . 6962 PNS H302 . H302 . . H . . N 0 . . . . no no . . . . 12.232 . 22.824 . 32.667 . -0.304 -2.736 2.527 28 . 6962 PNS H301 . H301 . . H . . N 0 . . . . no no . . . . 12.470 . 22.352 . 34.263 . -1.881 -2.622 1.710 29 . 6962 PNS H313 . H313 . . H . . N 0 . . . . no no . . . . 11.290 . 25.014 . 35.711 . -2.266 -0.688 4.897 30 . 6962 PNS H312 . H312 . . H . . N 0 . . . . no no . . . . 12.902 . 24.255 . 36.230 . -2.744 -2.181 4.053 31 . 6962 PNS H311 . H311 . . H . . N 0 . . . . no no . . . . 12.923 . 25.886 . 35.827 . -1.118 -2.041 4.763 32 . 6962 PNS H32 . H32 . . H . . N 0 . . . . no no . . . . 12.610 . 26.654 . 33.349 . -3.313 -0.732 1.986 33 . 6962 PNS H33 . H33 . . H . . N 0 . . . . no no . . . . 12.117 . 26.108 . 31.072 . -2.198 1.448 3.437 34 . 6962 PNS H36 . H36 . . H . . N 0 . . . . no no . . . . 10.254 . 24.654 . 31.652 . -1.716 -1.087 -0.024 35 . 6962 PNS H372 . H372 . . H . . N 0 . . . . no no . . . . 7.766 . 24.368 . 32.262 . -1.918 1.250 -1.596 36 . 6962 PNS H371 . H371 . . H . . N 0 . . . . no no . . . . 7.878 . 25.659 . 33.331 . -0.237 1.096 -1.032 37 . 6962 PNS H382 . H382 . . H . . N 0 . . . . no no . . . . 8.299 . 26.051 . 30.224 . -0.122 -1.185 -1.994 38 . 6962 PNS H381 . H381 . . H . . N 0 . . . . no no . . . . 6.770 . 26.202 . 30.933 . -1.803 -1.032 -2.559 39 . 6962 PNS H41 . H41 . . H . . N 0 . . . . no no . . . . 9.661 . 27.686 . 30.362 . -0.193 -1.480 -4.672 40 . 6962 PNS H422 . H422 . . H . . N 0 . . . . no no . . . . 10.036 . 30.277 . 30.342 . -0.395 0.857 -6.244 41 . 6962 PNS H421 . H421 . . H . . N 0 . . . . no no . . . . 8.816 . 30.456 . 31.485 . 1.286 0.704 -5.680 42 . 6962 PNS H431 . H431 . . H . . N 0 . . . . no no . . . . 10.306 . 29.252 . 33.258 . 1.401 -1.578 -6.643 43 . 6962 PNS H432 . H432 . . H . . N 0 . . . . no no . . . . 11.516 . 29.069 . 32.124 . -0.280 -1.425 -7.207 44 . 6962 PNS H44 . H44 . . H . . N 0 . . . . no no . . . . 11.781 . 31.412 . 33.256 . 1.392 -1.108 -9.296 45 . 6962 PNS stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING O23 P24 no N 1 . 6962 PNS 2 . SING O23 HOP1 no N 2 . 6962 PNS 3 . SING P24 O25 no N 3 . 6962 PNS 4 . DOUB P24 O26 no N 4 . 6962 PNS 5 . SING P24 O27 no N 5 . 6962 PNS 6 . SING O25 HOP2 no N 6 . 6962 PNS 7 . SING O27 C28 no N 7 . 6962 PNS 8 . SING C28 C29 no N 8 . 6962 PNS 9 . SING C28 H282 no N 9 . 6962 PNS 10 . SING C28 H281 no N 10 . 6962 PNS 11 . SING C29 C30 no N 11 . 6962 PNS 12 . SING C29 C31 no N 12 . 6962 PNS 13 . SING C29 C32 no N 13 . 6962 PNS 14 . SING C30 H303 no N 14 . 6962 PNS 15 . SING C30 H302 no N 15 . 6962 PNS 16 . SING C30 H301 no N 16 . 6962 PNS 17 . SING C31 H313 no N 17 . 6962 PNS 18 . SING C31 H312 no N 18 . 6962 PNS 19 . SING C31 H311 no N 19 . 6962 PNS 20 . SING C32 O33 no N 20 . 6962 PNS 21 . SING C32 C34 no N 21 . 6962 PNS 22 . SING C32 H32 no N 22 . 6962 PNS 23 . SING O33 H33 no N 23 . 6962 PNS 24 . DOUB C34 O35 no N 24 . 6962 PNS 25 . SING C34 N36 no N 25 . 6962 PNS 26 . SING N36 C37 no N 26 . 6962 PNS 27 . SING N36 H36 no N 27 . 6962 PNS 28 . SING C37 C38 no N 28 . 6962 PNS 29 . SING C37 H372 no N 29 . 6962 PNS 30 . SING C37 H371 no N 30 . 6962 PNS 31 . SING C38 C39 no N 31 . 6962 PNS 32 . SING C38 H382 no N 32 . 6962 PNS 33 . SING C38 H381 no N 33 . 6962 PNS 34 . DOUB C39 O40 no N 34 . 6962 PNS 35 . SING C39 N41 no N 35 . 6962 PNS 36 . SING N41 C42 no N 36 . 6962 PNS 37 . SING N41 H41 no N 37 . 6962 PNS 38 . SING C42 C43 no N 38 . 6962 PNS 39 . SING C42 H422 no N 39 . 6962 PNS 40 . SING C42 H421 no N 40 . 6962 PNS 41 . SING C43 S44 no N 41 . 6962 PNS 42 . SING C43 H431 no N 42 . 6962 PNS 43 . SING C43 H432 no N 43 . 6962 PNS 44 . SING S44 H44 no N 44 . 6962 PNS stop_ save_ save_chem_comp_DKA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DKA _Chem_comp.Entry_ID 6962 _Chem_comp.ID DKA _Chem_comp.Provenance . _Chem_comp.Name 'DECANOIC ACID' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code DKA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2000-07-17 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces CRC _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code DKA _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H20 O2' _Chem_comp.Formula_weight 172.265 _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 1E7E _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 Wed Sep 7 14:18:25 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCCCCCCCCC(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 6962 DKA CCCCCCCCCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 6962 DKA CCCCCCCCCC(O)=O SMILES CACTVS 3.370 6962 DKA CCCCCCCCCC(O)=O SMILES_CANONICAL CACTVS 3.370 6962 DKA GHVNFZFCNZKVNT-UHFFFAOYSA-N InChIKey InChI 1.03 6962 DKA InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12) InChI InChI 1.03 6962 DKA O=C(O)CCCCCCCCC SMILES ACDLabs 12.01 6962 DKA 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 'decanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 6962 DKA 'decanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 6962 DKA 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 C1 . C1 . . C . . N 0 . . . . no no . . . . 23.791 . 8.609 . 13.139 . -4.529 -0.071 0.001 1 . 6962 DKA O1 . O1 . . O . . N 0 . . . . no no . . . . 24.623 . 9.351 . 13.712 . -4.479 -1.278 0.001 2 . 6962 DKA C2 . C2 . . C . . N 0 . . . . no no . . . . 24.256 . 7.240 . 12.641 . -3.257 0.736 0.002 3 . 6962 DKA C3 . C3 . . C . . N 0 . . . . no no . . . . 25.184 . 7.397 . 11.433 . -2.053 -0.209 0.001 4 . 6962 DKA C4 . C4 . . C . . N 0 . . . . no no . . . . 25.349 . 5.987 . 10.890 . -0.761 0.610 0.001 5 . 6962 DKA C5 . C5 . . C . . N 0 . . . . no no . . . . 25.311 . 5.962 . 9.369 . 0.442 -0.335 0.000 6 . 6962 DKA C6 . C6 . . C . . N 0 . . . . no no . . . . 25.842 . 4.640 . 8.831 . 1.734 0.485 0.001 7 . 6962 DKA C7 . C7 . . C . . N 0 . . . . no no . . . . 25.356 . 4.343 . 7.413 . 2.937 -0.461 -0.000 8 . 6962 DKA C8 . C8 . . C . . N 0 . . . . no no . . . . 24.402 . 3.154 . 7.384 . 4.229 0.359 0.000 9 . 6962 DKA C9 . C9 . . C . . N 0 . . . . no no . . . . 23.329 . 3.321 . 6.321 . 5.433 -0.586 -0.001 10 . 6962 DKA C10 . C10 . . C . . N 0 . . . . no no . . . . 21.966 . 3.481 . 6.958 . 6.725 0.233 -0.001 11 . 6962 DKA O2 . O2 . . O . . N 0 . . . . no yes . . . . 22.593 . 8.935 . 12.957 . -5.719 0.551 -0.003 12 . 6962 DKA H21 . H21 . . H . . N 0 . . . . no no . . . . 24.799 . 6.728 . 13.449 . -3.225 1.365 -0.888 13 . 6962 DKA H22 . H22 . . H . . N 0 . . . . no no . . . . 23.378 . 6.646 . 12.347 . -3.225 1.364 0.892 14 . 6962 DKA H31 . H31 . . H . . N 0 . . . . no no . . . . 24.742 . 8.063 . 10.678 . -2.085 -0.838 0.890 15 . 6962 DKA H32 . H32 . . H . . N 0 . . . . no no . . . . 26.153 . 7.823 . 11.731 . -2.085 -0.837 -0.890 16 . 6962 DKA H41 . H41 . . H . . N 0 . . . . no no . . . . 26.318 . 5.590 . 11.226 . -0.730 1.240 -0.888 17 . 6962 DKA H42 . H42 . . H . . N 0 . . . . no no . . . . 24.529 . 5.362 . 11.274 . -0.729 1.238 0.892 18 . 6962 DKA H51 . H51 . . H . . N 0 . . . . no no . . . . 24.271 . 6.092 . 9.035 . 0.410 -0.964 0.890 19 . 6962 DKA H52 . H52 . . H . . N 0 . . . . no no . . . . 25.935 . 6.781 . 8.982 . 0.410 -0.963 -0.890 20 . 6962 DKA H61 . H61 . . H . . N 0 . . . . no no . . . . 26.941 . 4.686 . 8.819 . 1.766 1.114 -0.889 21 . 6962 DKA H62 . H62 . . H . . N 0 . . . . no no . . . . 25.497 . 3.832 . 9.493 . 1.766 1.112 0.891 22 . 6962 DKA H71 . H71 . . H . . N 0 . . . . no no . . . . 24.830 . 5.228 . 7.027 . 2.906 -1.090 0.889 23 . 6962 DKA H72 . H72 . . H . . N 0 . . . . no no . . . . 26.227 . 4.114 . 6.781 . 2.905 -1.088 -0.891 24 . 6962 DKA H81 . H81 . . H . . N 0 . . . . no no . . . . 24.979 . 2.243 . 7.164 . 4.261 0.988 -0.890 25 . 6962 DKA H82 . H82 . . H . . N 0 . . . . no no . . . . 23.915 . 3.067 . 8.367 . 4.261 0.987 0.891 26 . 6962 DKA H91 . H91 . . H . . N 0 . . . . no no . . . . 23.553 . 4.216 . 5.722 . 5.401 -1.215 0.888 27 . 6962 DKA H92 . H92 . . H . . N 0 . . . . no no . . . . 23.321 . 2.431 . 5.675 . 5.401 -1.214 -0.891 28 . 6962 DKA H101 . H101 . . H . . N 0 . . . . no no . . . . 21.205 . 3.600 . 6.172 . 6.756 0.862 -0.890 29 . 6962 DKA H102 . H102 . . H . . N 0 . . . . no no . . . . 21.735 . 2.589 . 7.559 . 6.757 0.861 0.890 30 . 6962 DKA H103 . H103 . . H . . N 0 . . . . no no . . . . 21.966 . 4.370 . 7.606 . 7.582 -0.440 -0.001 31 . 6962 DKA HO2 . HO2 . . H . . N 0 . . . . no yes . . . . 22.442 . 9.802 . 13.315 . -6.507 -0.009 -0.008 32 . 6962 DKA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C1 O1 no N 1 . 6962 DKA 2 . SING C1 C2 no N 2 . 6962 DKA 3 . SING C1 O2 no N 3 . 6962 DKA 4 . SING C2 C3 no N 4 . 6962 DKA 5 . SING C2 H21 no N 5 . 6962 DKA 6 . SING C2 H22 no N 6 . 6962 DKA 7 . SING C3 C4 no N 7 . 6962 DKA 8 . SING C3 H31 no N 8 . 6962 DKA 9 . SING C3 H32 no N 9 . 6962 DKA 10 . SING C4 C5 no N 10 . 6962 DKA 11 . SING C4 H41 no N 11 . 6962 DKA 12 . SING C4 H42 no N 12 . 6962 DKA 13 . SING C5 C6 no N 13 . 6962 DKA 14 . SING C5 H51 no N 14 . 6962 DKA 15 . SING C5 H52 no N 15 . 6962 DKA 16 . SING C6 C7 no N 16 . 6962 DKA 17 . SING C6 H61 no N 17 . 6962 DKA 18 . SING C6 H62 no N 18 . 6962 DKA 19 . SING C7 C8 no N 19 . 6962 DKA 20 . SING C7 H71 no N 20 . 6962 DKA 21 . SING C7 H72 no N 21 . 6962 DKA 22 . SING C8 C9 no N 22 . 6962 DKA 23 . SING C8 H81 no N 23 . 6962 DKA 24 . SING C8 H82 no N 24 . 6962 DKA 25 . SING C9 C10 no N 25 . 6962 DKA 26 . SING C9 H91 no N 26 . 6962 DKA 27 . SING C9 H92 no N 27 . 6962 DKA 28 . SING C10 H101 no N 28 . 6962 DKA 29 . SING C10 H102 no N 29 . 6962 DKA 30 . SING C10 H103 no N 30 . 6962 DKA 31 . SING O2 HO2 no N 31 . 6962 DKA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N_10-0-ACP _Sample.Sf_category sample _Sample.Sf_framecode 15N_10-0-ACP _Sample.Entry_ID 6962 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N labeled 10:0-ACP' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Acyl Carrier Protein' [U-15N] . . . . . protein 2 1.9 2.1 mM 0.1 . . . 6962 1 2 'MES pH 6.1' . . . . . . buffer 10 9 11 mM 1 . . . 6962 1 3 NaCl . . . . . . salt 100 97 103 mM 3 . . . 6962 1 stop_ loop_ _Sample_citation.Citation_ID _Sample_citation.Citation_label _Sample_citation.Entry_ID _Sample_citation.Sample_ID 2 $Production_paper 6962 1 stop_ save_ save_13C-15N_10-0-ACP _Sample.Sf_category sample _Sample.Sf_framecode 13C-15N_10-0-ACP _Sample.Entry_ID 6962 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'doubly labeled 10:0-ACP' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Acyl Carrier Protein' '[U-15N; U-13C]' . . . . . protein 2 1.9 2.1 mM 0.1 . . . 6962 2 2 'MES pH 6.1' . . . . . . buffer 10 9 11 mM 1 . . . 6962 2 3 NaCl . . . . . . salt 100 97 103 mM 3 . . . 6962 2 stop_ loop_ _Sample_citation.Citation_ID _Sample_citation.Citation_label _Sample_citation.Entry_ID _Sample_citation.Sample_ID 2 $Production_paper 6962 2 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6962 _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' 100 3 mM 6962 1 pH 6.1 0.05 pH 6962 1 temperature 287 . K 6962 1 stop_ loop_ _Sample_condition_citation.Citation_ID _Sample_condition_citation.Citation_label _Sample_condition_citation.Entry_ID _Sample_condition_citation.Sample_condition_list_ID 2 $Production_paper 6962 1 stop_ save_ ############################ # Computer software used # ############################ save_Xwinnmr _Software.Sf_category software _Software.Sf_framecode Xwinnmr _Software.Entry_ID 6962 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.6 _Software.Details 'Bruker data acquisition software' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 6962 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data acquisition' 6962 1 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 6962 _Software.ID 2 _Software.Name VNMR _Software.Version 6.1 _Software.Details 'varian data acquisition software' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Varian, Inc.' . . 6962 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data acquisition' 6962 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 6962 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bax Group: NIH' . http://spin.niddk.nih.gov/bax/software/NMRPipe/ 6962 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing, automated peak picking, angular restraint generation (TALOS)' 6962 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 6962 _Software.ID 4 _Software.Name SPARKY _Software.Version 3.111 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID UCSF . http://www.cgl.ucsf.edu/home/sparky/ 6962 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'manual peak picking, assignment' 6962 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 6962 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Bruker DMX500' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 6962 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'Bruker DMX600 with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 6962 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details 'Bruker DMX 750 with Cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6962 _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 '1H15N HSQC' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6962 1 2 'TOCSY-15N HSQC' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6962 1 3 'NOESY-15N HSQC' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6962 1 4 HNCO no . . . . . . . . . . 2 $13C-15N_10-0-ACP . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6962 1 5 HNCACB no . . . . . . . . . . 2 $13C-15N_10-0-ACP . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6962 1 6 'C(CO)NH TOCSY' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6962 1 7 'H(CCO)NH TOCSY' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6962 1 8 'H(C)CH TOCSY' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6962 1 9 'NOESY-13C HSQC' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6962 1 10 'NOESY-aromatic 13C HSQC' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6962 1 11 'f1-filtered 1H NOESY' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6962 1 12 'f1-filtered 1H TOCSY' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6962 1 13 'f1-filtered NOESY-15N HSQC' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6962 1 14 'f1-filtered NOESY-13C HSQC' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6962 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6962 _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 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 6962 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 6962 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6962 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6962 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 . . 2 $13C-15N_10-0-ACP isotropic 6962 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 4 $SPARKY . . 6962 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 4.368 0.002 . 1 . . . . 1 ALA HA . 6962 1 2 . 1 1 1 1 ALA HB1 H 1 1.345 0.001 . 1 . . . . 1 ALA QB . 6962 1 3 . 1 1 1 1 ALA HB2 H 1 1.345 0.001 . 1 . . . . 1 ALA QB . 6962 1 4 . 1 1 1 1 ALA HB3 H 1 1.345 0.001 . 1 . . . . 1 ALA QB . 6962 1 5 . 1 1 1 1 ALA C C 13 174.080 0.100 . 1 . . . . 1 ALA C . 6962 1 6 . 1 1 1 1 ALA CA C 13 51.173 0.029 . 1 . . . . 1 ALA CA . 6962 1 7 . 1 1 1 1 ALA CB C 13 20.427 0.038 . 1 . . . . 1 ALA CB . 6962 1 8 . 1 1 2 2 LYS H H 1 10.772 0.002 . 1 . . . . 2 LYS H . 6962 1 9 . 1 1 2 2 LYS HA H 1 4.332 0.004 . 1 . . . . 2 LYS HA . 6962 1 10 . 1 1 2 2 LYS HB2 H 1 1.914 0.010 . 1 . . . . 2 LYS HB2 . 6962 1 11 . 1 1 2 2 LYS HB3 H 1 2.150 0.005 . 1 . . . . 2 LYS HB3 . 6962 1 12 . 1 1 2 2 LYS HG2 H 1 1.742 0.013 . 1 . . . . 2 LYS HG2 . 6962 1 13 . 1 1 2 2 LYS HD2 H 1 1.774 0.005 . 2 . . . . 2 LYS HD2 . 6962 1 14 . 1 1 2 2 LYS HD3 H 1 1.650 0.018 . 2 . . . . 2 LYS HD3 . 6962 1 15 . 1 1 2 2 LYS HE2 H 1 2.973 0.001 . 1 . . . . 2 LYS HE2 . 6962 1 16 . 1 1 2 2 LYS HE3 H 1 2.973 0.001 . 1 . . . . 2 LYS HE3 . 6962 1 17 . 1 1 2 2 LYS C C 13 177.910 0.100 . 1 . . . . 2 LYS C . 6962 1 18 . 1 1 2 2 LYS CA C 13 56.225 0.029 . 1 . . . . 2 LYS CA . 6962 1 19 . 1 1 2 2 LYS CB C 13 32.889 0.041 . 1 . . . . 2 LYS CB . 6962 1 20 . 1 1 2 2 LYS CG C 13 25.419 0.068 . 1 . . . . 2 LYS CG . 6962 1 21 . 1 1 2 2 LYS CD C 13 29.377 0.054 . 1 . . . . 2 LYS CD . 6962 1 22 . 1 1 2 2 LYS CE C 13 42.003 0.008 . 1 . . . . 2 LYS CE . 6962 1 23 . 1 1 2 2 LYS N N 15 124.082 0.024 . 1 . . . . 2 LYS N . 6962 1 24 . 1 1 3 3 LYS H H 1 9.004 0.001 . 1 . . . . 3 LYS H . 6962 1 25 . 1 1 3 3 LYS HA H 1 3.862 0.001 . 1 . . . . 3 LYS HA . 6962 1 26 . 1 1 3 3 LYS HB2 H 1 1.767 0.015 . 1 . . . . 3 LYS HB2 . 6962 1 27 . 1 1 3 3 LYS HB3 H 1 1.962 0.005 . 1 . . . . 3 LYS HB3 . 6962 1 28 . 1 1 3 3 LYS HG2 H 1 1.434 0.004 . 1 . . . . 3 LYS HG2 . 6962 1 29 . 1 1 3 3 LYS HG3 H 1 1.434 0.004 . 1 . . . . 3 LYS HG3 . 6962 1 30 . 1 1 3 3 LYS HD2 H 1 1.746 0.004 . 2 . . . . 3 LYS HD2 . 6962 1 31 . 1 1 3 3 LYS HD3 H 1 1.639 0.005 . 2 . . . . 3 LYS HD3 . 6962 1 32 . 1 1 3 3 LYS HE2 H 1 3.051 0.001 . 1 . . . . 3 LYS HE2 . 6962 1 33 . 1 1 3 3 LYS HE3 H 1 3.051 0.001 . 1 . . . . 3 LYS HE3 . 6962 1 34 . 1 1 3 3 LYS C C 13 177.770 0.100 . 1 . . . . 3 LYS C . 6962 1 35 . 1 1 3 3 LYS CA C 13 59.719 0.079 . 1 . . . . 3 LYS CA . 6962 1 36 . 1 1 3 3 LYS CB C 13 32.542 0.070 . 1 . . . . 3 LYS CB . 6962 1 37 . 1 1 3 3 LYS CG C 13 24.655 0.020 . 1 . . . . 3 LYS CG . 6962 1 38 . 1 1 3 3 LYS CD C 13 29.130 0.058 . 1 . . . . 3 LYS CD . 6962 1 39 . 1 1 3 3 LYS CE C 13 42.306 0.037 . 1 . . . . 3 LYS CE . 6962 1 40 . 1 1 3 3 LYS N N 15 124.974 0.041 . 1 . . . . 3 LYS N . 6962 1 41 . 1 1 4 4 GLU H H 1 9.320 0.005 . 1 . . . . 4 GLU H . 6962 1 42 . 1 1 4 4 GLU HA H 1 4.184 0.002 . 1 . . . . 4 GLU HA . 6962 1 43 . 1 1 4 4 GLU HB2 H 1 2.085 0.003 . 2 . . . . 4 GLU HB2 . 6962 1 44 . 1 1 4 4 GLU HB3 H 1 2.019 0.001 . 2 . . . . 4 GLU HB3 . 6962 1 45 . 1 1 4 4 GLU HG2 H 1 2.436 0.005 . 2 . . . . 4 GLU HG2 . 6962 1 46 . 1 1 4 4 GLU HG3 H 1 2.400 0.005 . 2 . . . . 4 GLU HG3 . 6962 1 47 . 1 1 4 4 GLU C C 13 179.031 0.100 . 1 . . . . 4 GLU C . 6962 1 48 . 1 1 4 4 GLU CA C 13 59.992 0.052 . 1 . . . . 4 GLU CA . 6962 1 49 . 1 1 4 4 GLU CB C 13 29.077 0.035 . 1 . . . . 4 GLU CB . 6962 1 50 . 1 1 4 4 GLU CG C 13 36.704 0.036 . 1 . . . . 4 GLU CG . 6962 1 51 . 1 1 4 4 GLU N N 15 115.332 0.016 . 1 . . . . 4 GLU N . 6962 1 52 . 1 1 5 5 THR H H 1 7.262 0.002 . 1 . . . . 5 THR H . 6962 1 53 . 1 1 5 5 THR HA H 1 4.064 0.003 . 1 . . . . 5 THR HA . 6962 1 54 . 1 1 5 5 THR HB H 1 4.274 0.004 . 1 . . . . 5 THR HB . 6962 1 55 . 1 1 5 5 THR HG21 H 1 1.180 0.001 . 1 . . . . 5 THR QG2 . 6962 1 56 . 1 1 5 5 THR HG22 H 1 1.180 0.001 . 1 . . . . 5 THR QG2 . 6962 1 57 . 1 1 5 5 THR HG23 H 1 1.180 0.001 . 1 . . . . 5 THR QG2 . 6962 1 58 . 1 1 5 5 THR CA C 13 65.632 0.117 . 1 . . . . 5 THR CA . 6962 1 59 . 1 1 5 5 THR CB C 13 67.624 0.028 . 1 . . . . 5 THR CB . 6962 1 60 . 1 1 5 5 THR CG2 C 13 24.260 0.026 . 1 . . . . 5 THR CG2 . 6962 1 61 . 1 1 5 5 THR N N 15 116.804 0.044 . 1 . . . . 5 THR N . 6962 1 62 . 1 1 6 6 ILE H H 1 7.830 0.002 . 1 . . . . 6 ILE H . 6962 1 63 . 1 1 6 6 ILE HA H 1 3.219 0.001 . 1 . . . . 6 ILE HA . 6962 1 64 . 1 1 6 6 ILE HB H 1 2.048 0.002 . 1 . . . . 6 ILE HB . 6962 1 65 . 1 1 6 6 ILE HG12 H 1 1.535 0.002 . 2 . . . . 6 ILE HG12 . 6962 1 66 . 1 1 6 6 ILE HG13 H 1 0.742 0.002 . 2 . . . . 6 ILE HG13 . 6962 1 67 . 1 1 6 6 ILE HG21 H 1 0.795 0.001 . 1 . . . . 6 ILE QG2 . 6962 1 68 . 1 1 6 6 ILE HG22 H 1 0.795 0.001 . 1 . . . . 6 ILE QG2 . 6962 1 69 . 1 1 6 6 ILE HG23 H 1 0.795 0.001 . 1 . . . . 6 ILE QG2 . 6962 1 70 . 1 1 6 6 ILE HD11 H 1 0.752 0.005 . 1 . . . . 6 ILE QD1 . 6962 1 71 . 1 1 6 6 ILE HD12 H 1 0.752 0.005 . 1 . . . . 6 ILE QD1 . 6962 1 72 . 1 1 6 6 ILE HD13 H 1 0.752 0.005 . 1 . . . . 6 ILE QD1 . 6962 1 73 . 1 1 6 6 ILE C C 13 178.675 0.100 . 1 . . . . 6 ILE C . 6962 1 74 . 1 1 6 6 ILE CA C 13 65.480 0.104 . 1 . . . . 6 ILE CA . 6962 1 75 . 1 1 6 6 ILE CB C 13 37.459 0.096 . 1 . . . . 6 ILE CB . 6962 1 76 . 1 1 6 6 ILE CG1 C 13 29.486 0.021 . 1 . . . . 6 ILE CG1 . 6962 1 77 . 1 1 6 6 ILE CG2 C 13 16.870 0.025 . 1 . . . . 6 ILE CG2 . 6962 1 78 . 1 1 6 6 ILE CD1 C 13 12.898 0.147 . 1 . . . . 6 ILE CD1 . 6962 1 79 . 1 1 6 6 ILE N N 15 121.787 0.071 . 1 . . . . 6 ILE N . 6962 1 80 . 1 1 7 7 ASP H H 1 9.170 0.002 . 1 . . . . 7 ASP H . 6962 1 81 . 1 1 7 7 ASP HA H 1 4.317 0.002 . 1 . . . . 7 ASP HA . 6962 1 82 . 1 1 7 7 ASP HB2 H 1 2.758 0.003 . 1 . . . . 7 ASP HB2 . 6962 1 83 . 1 1 7 7 ASP HB3 H 1 2.758 0.003 . 1 . . . . 7 ASP HB3 . 6962 1 84 . 1 1 7 7 ASP C C 13 177.575 0.100 . 1 . . . . 7 ASP C . 6962 1 85 . 1 1 7 7 ASP CA C 13 57.580 0.014 . 1 . . . . 7 ASP CA . 6962 1 86 . 1 1 7 7 ASP CB C 13 39.704 0.047 . 1 . . . . 7 ASP CB . 6962 1 87 . 1 1 7 7 ASP N N 15 122.216 0.023 . 1 . . . . 7 ASP N . 6962 1 88 . 1 1 8 8 LYS H H 1 7.631 0.003 . 1 . . . . 8 LYS H . 6962 1 89 . 1 1 8 8 LYS HA H 1 4.273 0.002 . 1 . . . . 8 LYS HA . 6962 1 90 . 1 1 8 8 LYS HB2 H 1 2.018 0.005 . 1 . . . . 8 LYS HB2 . 6962 1 91 . 1 1 8 8 LYS HB3 H 1 2.141 0.004 . 1 . . . . 8 LYS HB3 . 6962 1 92 . 1 1 8 8 LYS HG2 H 1 1.470 0.004 . 1 . . . . 8 LYS HG2 . 6962 1 93 . 1 1 8 8 LYS HG3 H 1 1.578 0.005 . 1 . . . . 8 LYS HG3 . 6962 1 94 . 1 1 8 8 LYS HD2 H 1 1.585 0.004 . 2 . . . . 8 LYS HD2 . 6962 1 95 . 1 1 8 8 LYS HD3 H 1 1.662 0.007 . 2 . . . . 8 LYS HD3 . 6962 1 96 . 1 1 8 8 LYS HE2 H 1 2.754 0.002 . 1 . . . . 8 LYS HE2 . 6962 1 97 . 1 1 8 8 LYS HE3 H 1 2.754 0.002 . 1 . . . . 8 LYS HE3 . 6962 1 98 . 1 1 8 8 LYS C C 13 179.265 0.100 . 1 . . . . 8 LYS C . 6962 1 99 . 1 1 8 8 LYS CA C 13 58.832 0.079 . 1 . . . . 8 LYS CA . 6962 1 100 . 1 1 8 8 LYS CB C 13 32.183 0.048 . 1 . . . . 8 LYS CB . 6962 1 101 . 1 1 8 8 LYS CG C 13 25.048 0.041 . 1 . . . . 8 LYS CG . 6962 1 102 . 1 1 8 8 LYS CD C 13 28.402 0.148 . 1 . . . . 8 LYS CD . 6962 1 103 . 1 1 8 8 LYS CE C 13 41.478 0.100 . 1 . . . . 8 LYS CE . 6962 1 104 . 1 1 8 8 LYS N N 15 119.639 0.020 . 1 . . . . 8 LYS N . 6962 1 105 . 1 1 9 9 VAL H H 1 8.476 0.002 . 1 . . . . 9 VAL H . 6962 1 106 . 1 1 9 9 VAL HA H 1 3.602 0.009 . 1 . . . . 9 VAL HA . 6962 1 107 . 1 1 9 9 VAL HB H 1 2.220 0.006 . 1 . . . . 9 VAL HB . 6962 1 108 . 1 1 9 9 VAL HG11 H 1 1.074 0.011 . 1 . . . . 9 VAL QG1 . 6962 1 109 . 1 1 9 9 VAL HG12 H 1 1.074 0.011 . 1 . . . . 9 VAL QG1 . 6962 1 110 . 1 1 9 9 VAL HG13 H 1 1.074 0.011 . 1 . . . . 9 VAL QG1 . 6962 1 111 . 1 1 9 9 VAL HG21 H 1 1.039 0.005 . 1 . . . . 9 VAL QG2 . 6962 1 112 . 1 1 9 9 VAL HG22 H 1 1.039 0.005 . 1 . . . . 9 VAL QG2 . 6962 1 113 . 1 1 9 9 VAL HG23 H 1 1.039 0.005 . 1 . . . . 9 VAL QG2 . 6962 1 114 . 1 1 9 9 VAL C C 13 177.611 0.100 . 1 . . . . 9 VAL C . 6962 1 115 . 1 1 9 9 VAL CA C 13 67.242 0.094 . 1 . . . . 9 VAL CA . 6962 1 116 . 1 1 9 9 VAL CB C 13 31.762 0.012 . 1 . . . . 9 VAL CB . 6962 1 117 . 1 1 9 9 VAL CG1 C 13 23.579 0.021 . 1 . . . . 9 VAL CG1 . 6962 1 118 . 1 1 9 9 VAL CG2 C 13 22.275 0.007 . 1 . . . . 9 VAL CG2 . 6962 1 119 . 1 1 9 9 VAL N N 15 117.939 0.046 . 1 . . . . 9 VAL N . 6962 1 120 . 1 1 10 10 SER H H 1 8.651 0.004 . 1 . . . . 10 SER H . 6962 1 121 . 1 1 10 10 SER HA H 1 3.862 0.004 . 1 . . . . 10 SER HA . 6962 1 122 . 1 1 10 10 SER HB2 H 1 4.128 0.001 . 2 . . . . 10 SER HB2 . 6962 1 123 . 1 1 10 10 SER HB3 H 1 3.703 0.002 . 2 . . . . 10 SER HB3 . 6962 1 124 . 1 1 10 10 SER C C 13 175.250 0.100 . 1 . . . . 10 SER C . 6962 1 125 . 1 1 10 10 SER CA C 13 63.049 0.071 . 1 . . . . 10 SER CA . 6962 1 126 . 1 1 10 10 SER CB C 13 62.943 0.034 . 1 . . . . 10 SER CB . 6962 1 127 . 1 1 10 10 SER N N 15 114.625 0.028 . 1 . . . . 10 SER N . 6962 1 128 . 1 1 11 11 ASP H H 1 8.434 0.002 . 1 . . . . 11 ASP H . 6962 1 129 . 1 1 11 11 ASP HA H 1 4.360 0.007 . 1 . . . . 11 ASP HA . 6962 1 130 . 1 1 11 11 ASP HB2 H 1 2.916 0.002 . 2 . . . . 11 ASP HB2 . 6962 1 131 . 1 1 11 11 ASP HB3 H 1 2.696 0.002 . 2 . . . . 11 ASP HB3 . 6962 1 132 . 1 1 11 11 ASP CA C 13 57.677 0.050 . 1 . . . . 11 ASP CA . 6962 1 133 . 1 1 11 11 ASP CB C 13 40.235 0.040 . 1 . . . . 11 ASP CB . 6962 1 134 . 1 1 11 11 ASP N N 15 121.677 0.041 . 1 . . . . 11 ASP N . 6962 1 135 . 1 1 12 12 ILE H H 1 7.867 0.006 . 1 . . . . 12 ILE H . 6962 1 136 . 1 1 12 12 ILE HA H 1 3.869 0.001 . 1 . . . . 12 ILE HA . 6962 1 137 . 1 1 12 12 ILE HB H 1 2.051 0.001 . 1 . . . . 12 ILE HB . 6962 1 138 . 1 1 12 12 ILE HG12 H 1 1.247 0.002 . 1 . . . . 12 ILE HG12 . 6962 1 139 . 1 1 12 12 ILE HG13 H 1 1.827 0.005 . 1 . . . . 12 ILE HG13 . 6962 1 140 . 1 1 12 12 ILE HG21 H 1 0.951 0.001 . 1 . . . . 12 ILE QG2 . 6962 1 141 . 1 1 12 12 ILE HG22 H 1 0.951 0.001 . 1 . . . . 12 ILE QG2 . 6962 1 142 . 1 1 12 12 ILE HG23 H 1 0.951 0.001 . 1 . . . . 12 ILE QG2 . 6962 1 143 . 1 1 12 12 ILE HD11 H 1 0.803 0.002 . 1 . . . . 12 ILE QD1 . 6962 1 144 . 1 1 12 12 ILE HD12 H 1 0.803 0.002 . 1 . . . . 12 ILE QD1 . 6962 1 145 . 1 1 12 12 ILE HD13 H 1 0.803 0.002 . 1 . . . . 12 ILE QD1 . 6962 1 146 . 1 1 12 12 ILE C C 13 178.249 0.100 . 1 . . . . 12 ILE C . 6962 1 147 . 1 1 12 12 ILE CA C 13 65.023 0.080 . 1 . . . . 12 ILE CA . 6962 1 148 . 1 1 12 12 ILE CB C 13 38.230 0.073 . 1 . . . . 12 ILE CB . 6962 1 149 . 1 1 12 12 ILE CG1 C 13 30.356 0.038 . 1 . . . . 12 ILE CG1 . 6962 1 150 . 1 1 12 12 ILE CG2 C 13 17.180 0.015 . 1 . . . . 12 ILE CG2 . 6962 1 151 . 1 1 12 12 ILE CD1 C 13 14.327 0.025 . 1 . . . . 12 ILE CD1 . 6962 1 152 . 1 1 12 12 ILE N N 15 121.986 0.049 . 1 . . . . 12 ILE N . 6962 1 153 . 1 1 13 13 VAL H H 1 8.556 0.003 . 1 . . . . 13 VAL H . 6962 1 154 . 1 1 13 13 VAL HA H 1 3.443 0.001 . 1 . . . . 13 VAL HA . 6962 1 155 . 1 1 13 13 VAL HB H 1 2.252 0.005 . 1 . . . . 13 VAL HB . 6962 1 156 . 1 1 13 13 VAL HG11 H 1 0.928 0.003 . 1 . . . . 13 VAL QG1 . 6962 1 157 . 1 1 13 13 VAL HG12 H 1 0.928 0.003 . 1 . . . . 13 VAL QG1 . 6962 1 158 . 1 1 13 13 VAL HG13 H 1 0.928 0.003 . 1 . . . . 13 VAL QG1 . 6962 1 159 . 1 1 13 13 VAL HG21 H 1 1.170 0.002 . 1 . . . . 13 VAL QG2 . 6962 1 160 . 1 1 13 13 VAL HG22 H 1 1.170 0.002 . 1 . . . . 13 VAL QG2 . 6962 1 161 . 1 1 13 13 VAL HG23 H 1 1.170 0.002 . 1 . . . . 13 VAL QG2 . 6962 1 162 . 1 1 13 13 VAL C C 13 177.095 0.100 . 1 . . . . 13 VAL C . 6962 1 163 . 1 1 13 13 VAL CA C 13 67.574 0.094 . 1 . . . . 13 VAL CA . 6962 1 164 . 1 1 13 13 VAL CB C 13 31.603 0.029 . 1 . . . . 13 VAL CB . 6962 1 165 . 1 1 13 13 VAL CG1 C 13 21.976 0.043 . 1 . . . . 13 VAL CG1 . 6962 1 166 . 1 1 13 13 VAL CG2 C 13 24.421 0.088 . 1 . . . . 13 VAL CG2 . 6962 1 167 . 1 1 13 13 VAL N N 15 121.071 0.024 . 1 . . . . 13 VAL N . 6962 1 168 . 1 1 14 14 LYS H H 1 8.707 0.002 . 1 . . . . 14 LYS H . 6962 1 169 . 1 1 14 14 LYS HA H 1 3.764 0.001 . 1 . . . . 14 LYS HA . 6962 1 170 . 1 1 14 14 LYS HB2 H 1 2.010 0.006 . 1 . . . . 14 LYS HB2 . 6962 1 171 . 1 1 14 14 LYS HB3 H 1 1.956 0.004 . 1 . . . . 14 LYS HB3 . 6962 1 172 . 1 1 14 14 LYS HG2 H 1 1.763 0.008 . 1 . . . . 14 LYS HG2 . 6962 1 173 . 1 1 14 14 LYS HG3 H 1 1.325 0.001 . 1 . . . . 14 LYS HG3 . 6962 1 174 . 1 1 14 14 LYS HD2 H 1 1.689 0.003 . 1 . . . . 14 LYS HD2 . 6962 1 175 . 1 1 14 14 LYS HD3 H 1 1.689 0.003 . 1 . . . . 14 LYS HD3 . 6962 1 176 . 1 1 14 14 LYS HE2 H 1 2.931 0.002 . 2 . . . . 14 LYS HE2 . 6962 1 177 . 1 1 14 14 LYS HE3 H 1 2.789 0.002 . 2 . . . . 14 LYS HE3 . 6962 1 178 . 1 1 14 14 LYS C C 13 178.852 0.100 . 1 . . . . 14 LYS C . 6962 1 179 . 1 1 14 14 LYS CA C 13 60.814 0.069 . 1 . . . . 14 LYS CA . 6962 1 180 . 1 1 14 14 LYS CB C 13 32.437 0.072 . 1 . . . . 14 LYS CB . 6962 1 181 . 1 1 14 14 LYS CG C 13 26.517 0.037 . 1 . . . . 14 LYS CG . 6962 1 182 . 1 1 14 14 LYS CD C 13 29.843 0.051 . 1 . . . . 14 LYS CD . 6962 1 183 . 1 1 14 14 LYS CE C 13 42.314 0.075 . 1 . . . . 14 LYS CE . 6962 1 184 . 1 1 14 14 LYS N N 15 117.980 0.040 . 1 . . . . 14 LYS N . 6962 1 185 . 1 1 15 15 GLU H H 1 7.892 0.002 . 1 . . . . 15 GLU H . 6962 1 186 . 1 1 15 15 GLU HA H 1 4.127 0.002 . 1 . . . . 15 GLU HA . 6962 1 187 . 1 1 15 15 GLU HB2 H 1 2.168 0.005 . 1 . . . . 15 GLU HB2 . 6962 1 188 . 1 1 15 15 GLU HB3 H 1 2.168 0.005 . 1 . . . . 15 GLU HB3 . 6962 1 189 . 1 1 15 15 GLU HG2 H 1 2.375 0.010 . 2 . . . . 15 GLU HG2 . 6962 1 190 . 1 1 15 15 GLU HG3 H 1 2.269 0.005 . 2 . . . . 15 GLU HG3 . 6962 1 191 . 1 1 15 15 GLU C C 13 180.001 0.100 . 1 . . . . 15 GLU C . 6962 1 192 . 1 1 15 15 GLU CA C 13 59.097 0.071 . 1 . . . . 15 GLU CA . 6962 1 193 . 1 1 15 15 GLU CB C 13 29.496 0.036 . 1 . . . . 15 GLU CB . 6962 1 194 . 1 1 15 15 GLU CG C 13 35.756 0.100 . 1 . . . . 15 GLU CG . 6962 1 195 . 1 1 15 15 GLU N N 15 117.394 0.048 . 1 . . . . 15 GLU N . 6962 1 196 . 1 1 16 16 LYS H H 1 8.515 0.003 . 1 . . . . 16 LYS H . 6962 1 197 . 1 1 16 16 LYS HA H 1 4.205 0.002 . 1 . . . . 16 LYS HA . 6962 1 198 . 1 1 16 16 LYS HB2 H 1 1.960 0.008 . 1 . . . . 16 LYS HB2 . 6962 1 199 . 1 1 16 16 LYS HB3 H 1 1.853 0.003 . 1 . . . . 16 LYS HB3 . 6962 1 200 . 1 1 16 16 LYS HG2 H 1 1.752 0.003 . 1 . . . . 16 LYS HG2 . 6962 1 201 . 1 1 16 16 LYS HG3 H 1 1.280 0.002 . 1 . . . . 16 LYS HG3 . 6962 1 202 . 1 1 16 16 LYS HD2 H 1 1.751 0.006 . 1 . . . . 16 LYS HD2 . 6962 1 203 . 1 1 16 16 LYS HD3 H 1 1.751 0.006 . 1 . . . . 16 LYS HD3 . 6962 1 204 . 1 1 16 16 LYS HE2 H 1 3.006 0.002 . 1 . . . . 16 LYS HE2 . 6962 1 205 . 1 1 16 16 LYS HE3 H 1 3.006 0.002 . 1 . . . . 16 LYS HE3 . 6962 1 206 . 1 1 16 16 LYS C C 13 178.296 0.100 . 1 . . . . 16 LYS C . 6962 1 207 . 1 1 16 16 LYS CA C 13 57.253 0.061 . 1 . . . . 16 LYS CA . 6962 1 208 . 1 1 16 16 LYS CB C 13 31.188 0.021 . 1 . . . . 16 LYS CB . 6962 1 209 . 1 1 16 16 LYS CG C 13 24.406 0.049 . 1 . . . . 16 LYS CG . 6962 1 210 . 1 1 16 16 LYS CD C 13 27.585 0.057 . 1 . . . . 16 LYS CD . 6962 1 211 . 1 1 16 16 LYS CE C 13 42.288 0.014 . 1 . . . . 16 LYS CE . 6962 1 212 . 1 1 16 16 LYS N N 15 118.698 0.028 . 1 . . . . 16 LYS N . 6962 1 213 . 1 1 17 17 LEU H H 1 8.098 0.002 . 1 . . . . 17 LEU H . 6962 1 214 . 1 1 17 17 LEU HA H 1 4.386 0.007 . 1 . . . . 17 LEU HA . 6962 1 215 . 1 1 17 17 LEU HB2 H 1 1.684 0.003 . 1 . . . . 17 LEU HB2 . 6962 1 216 . 1 1 17 17 LEU HB3 H 1 1.684 0.003 . 1 . . . . 17 LEU HB3 . 6962 1 217 . 1 1 17 17 LEU HG H 1 1.826 0.004 . 1 . . . . 17 LEU HG . 6962 1 218 . 1 1 17 17 LEU HD11 H 1 0.802 0.006 . 1 . . . . 17 LEU QD1 . 6962 1 219 . 1 1 17 17 LEU HD12 H 1 0.802 0.006 . 1 . . . . 17 LEU QD1 . 6962 1 220 . 1 1 17 17 LEU HD13 H 1 0.802 0.006 . 1 . . . . 17 LEU QD1 . 6962 1 221 . 1 1 17 17 LEU HD21 H 1 0.752 0.001 . 1 . . . . 17 LEU QD2 . 6962 1 222 . 1 1 17 17 LEU HD22 H 1 0.752 0.001 . 1 . . . . 17 LEU QD2 . 6962 1 223 . 1 1 17 17 LEU HD23 H 1 0.752 0.001 . 1 . . . . 17 LEU QD2 . 6962 1 224 . 1 1 17 17 LEU C C 13 175.027 0.100 . 1 . . . . 17 LEU C . 6962 1 225 . 1 1 17 17 LEU CA C 13 54.381 0.024 . 1 . . . . 17 LEU CA . 6962 1 226 . 1 1 17 17 LEU CB C 13 40.774 0.052 . 1 . . . . 17 LEU CB . 6962 1 227 . 1 1 17 17 LEU CG C 13 27.017 0.070 . 1 . . . . 17 LEU CG . 6962 1 228 . 1 1 17 17 LEU CD1 C 13 26.796 0.078 . 1 . . . . 17 LEU CD1 . 6962 1 229 . 1 1 17 17 LEU CD2 C 13 22.210 0.043 . 1 . . . . 17 LEU CD2 . 6962 1 230 . 1 1 17 17 LEU N N 15 115.403 0.014 . 1 . . . . 17 LEU N . 6962 1 231 . 1 1 18 18 ALA H H 1 7.713 0.002 . 1 . . . . 18 ALA H . 6962 1 232 . 1 1 18 18 ALA HA H 1 4.091 0.001 . 1 . . . . 18 ALA HA . 6962 1 233 . 1 1 18 18 ALA HB1 H 1 1.377 0.001 . 1 . . . . 18 ALA QB . 6962 1 234 . 1 1 18 18 ALA HB2 H 1 1.377 0.001 . 1 . . . . 18 ALA QB . 6962 1 235 . 1 1 18 18 ALA HB3 H 1 1.377 0.001 . 1 . . . . 18 ALA QB . 6962 1 236 . 1 1 18 18 ALA C C 13 177.023 0.100 . 1 . . . . 18 ALA C . 6962 1 237 . 1 1 18 18 ALA CA C 13 52.523 0.056 . 1 . . . . 18 ALA CA . 6962 1 238 . 1 1 18 18 ALA CB C 13 16.280 0.026 . 1 . . . . 18 ALA CB . 6962 1 239 . 1 1 18 18 ALA N N 15 122.304 0.046 . 1 . . . . 18 ALA N . 6962 1 240 . 1 1 19 19 LEU H H 1 8.089 0.001 . 1 . . . . 19 LEU H . 6962 1 241 . 1 1 19 19 LEU HA H 1 4.341 0.010 . 1 . . . . 19 LEU HA . 6962 1 242 . 1 1 19 19 LEU HB2 H 1 1.731 0.004 . 1 . . . . 19 LEU HB2 . 6962 1 243 . 1 1 19 19 LEU HB3 H 1 1.386 0.009 . 1 . . . . 19 LEU HB3 . 6962 1 244 . 1 1 19 19 LEU HG H 1 1.744 0.010 . 1 . . . . 19 LEU HG . 6962 1 245 . 1 1 19 19 LEU HD11 H 1 0.889 0.002 . 2 . . . . 19 LEU QD1 . 6962 1 246 . 1 1 19 19 LEU HD12 H 1 0.889 0.002 . 2 . . . . 19 LEU QD1 . 6962 1 247 . 1 1 19 19 LEU HD13 H 1 0.889 0.002 . 2 . . . . 19 LEU QD1 . 6962 1 248 . 1 1 19 19 LEU HD21 H 1 0.963 0.001 . 2 . . . . 19 LEU QD2 . 6962 1 249 . 1 1 19 19 LEU HD22 H 1 0.963 0.001 . 2 . . . . 19 LEU QD2 . 6962 1 250 . 1 1 19 19 LEU HD23 H 1 0.963 0.001 . 2 . . . . 19 LEU QD2 . 6962 1 251 . 1 1 19 19 LEU C C 13 178.217 0.100 . 1 . . . . 19 LEU C . 6962 1 252 . 1 1 19 19 LEU CA C 13 54.536 0.067 . 1 . . . . 19 LEU CA . 6962 1 253 . 1 1 19 19 LEU CB C 13 42.363 0.077 . 1 . . . . 19 LEU CB . 6962 1 254 . 1 1 19 19 LEU CG C 13 26.498 0.088 . 1 . . . . 19 LEU CG . 6962 1 255 . 1 1 19 19 LEU CD1 C 13 26.602 0.052 . 1 . . . . 19 LEU CD1 . 6962 1 256 . 1 1 19 19 LEU CD2 C 13 22.562 0.025 . 1 . . . . 19 LEU CD2 . 6962 1 257 . 1 1 19 19 LEU N N 15 117.027 0.020 . 1 . . . . 19 LEU N . 6962 1 258 . 1 1 20 20 GLY H H 1 8.782 0.002 . 1 . . . . 20 GLY H . 6962 1 259 . 1 1 20 20 GLY HA2 H 1 3.914 0.003 . 2 . . . . 20 GLY HA2 . 6962 1 260 . 1 1 20 20 GLY HA3 H 1 4.145 0.001 . 2 . . . . 20 GLY HA3 . 6962 1 261 . 1 1 20 20 GLY C C 13 174.573 0.100 . 1 . . . . 20 GLY C . 6962 1 262 . 1 1 20 20 GLY CA C 13 44.455 0.035 . 1 . . . . 20 GLY CA . 6962 1 263 . 1 1 20 20 GLY N N 15 109.646 0.047 . 1 . . . . 20 GLY N . 6962 1 264 . 1 1 21 21 ALA H H 1 8.651 0.001 . 1 . . . . 21 ALA H . 6962 1 265 . 1 1 21 21 ALA HA H 1 4.057 0.001 . 1 . . . . 21 ALA HA . 6962 1 266 . 1 1 21 21 ALA HB1 H 1 1.413 0.001 . 1 . . . . 21 ALA QB . 6962 1 267 . 1 1 21 21 ALA HB2 H 1 1.413 0.001 . 1 . . . . 21 ALA QB . 6962 1 268 . 1 1 21 21 ALA HB3 H 1 1.413 0.001 . 1 . . . . 21 ALA QB . 6962 1 269 . 1 1 21 21 ALA C C 13 178.177 0.100 . 1 . . . . 21 ALA C . 6962 1 270 . 1 1 21 21 ALA CA C 13 54.453 0.036 . 1 . . . . 21 ALA CA . 6962 1 271 . 1 1 21 21 ALA CB C 13 18.740 0.027 . 1 . . . . 21 ALA CB . 6962 1 272 . 1 1 21 21 ALA N N 15 122.330 0.021 . 1 . . . . 21 ALA N . 6962 1 273 . 1 1 22 22 ASP H H 1 8.778 0.001 . 1 . . . . 22 ASP H . 6962 1 274 . 1 1 22 22 ASP HA H 1 4.428 0.002 . 1 . . . . 22 ASP HA . 6962 1 275 . 1 1 22 22 ASP HB2 H 1 2.679 0.002 . 1 . . . . 22 ASP HB2 . 6962 1 276 . 1 1 22 22 ASP HB3 H 1 2.679 0.002 . 1 . . . . 22 ASP HB3 . 6962 1 277 . 1 1 22 22 ASP C C 13 175.854 0.100 . 1 . . . . 22 ASP C . 6962 1 278 . 1 1 22 22 ASP CA C 13 53.849 0.021 . 1 . . . . 22 ASP CA . 6962 1 279 . 1 1 22 22 ASP CB C 13 39.988 0.041 . 1 . . . . 22 ASP CB . 6962 1 280 . 1 1 22 22 ASP N N 15 113.305 0.028 . 1 . . . . 22 ASP N . 6962 1 281 . 1 1 23 23 VAL H H 1 7.390 0.002 . 1 . . . . 23 VAL H . 6962 1 282 . 1 1 23 23 VAL HA H 1 3.877 0.001 . 1 . . . . 23 VAL HA . 6962 1 283 . 1 1 23 23 VAL HB H 1 2.024 0.003 . 1 . . . . 23 VAL HB . 6962 1 284 . 1 1 23 23 VAL HG11 H 1 0.949 0.005 . 2 . . . . 23 VAL QG1 . 6962 1 285 . 1 1 23 23 VAL HG12 H 1 0.949 0.005 . 2 . . . . 23 VAL QG1 . 6962 1 286 . 1 1 23 23 VAL HG13 H 1 0.949 0.005 . 2 . . . . 23 VAL QG1 . 6962 1 287 . 1 1 23 23 VAL HG21 H 1 0.860 0.001 . 2 . . . . 23 VAL QG2 . 6962 1 288 . 1 1 23 23 VAL HG22 H 1 0.860 0.001 . 2 . . . . 23 VAL QG2 . 6962 1 289 . 1 1 23 23 VAL HG23 H 1 0.860 0.001 . 2 . . . . 23 VAL QG2 . 6962 1 290 . 1 1 23 23 VAL C C 13 175.248 0.100 . 1 . . . . 23 VAL C . 6962 1 291 . 1 1 23 23 VAL CA C 13 62.926 0.009 . 1 . . . . 23 VAL CA . 6962 1 292 . 1 1 23 23 VAL CB C 13 31.905 0.033 . 1 . . . . 23 VAL CB . 6962 1 293 . 1 1 23 23 VAL CG1 C 13 21.704 0.100 . 1 . . . . 23 VAL CG1 . 6962 1 294 . 1 1 23 23 VAL CG2 C 13 21.432 0.100 . 1 . . . . 23 VAL CG2 . 6962 1 295 . 1 1 23 23 VAL N N 15 122.275 0.015 . 1 . . . . 23 VAL N . 6962 1 296 . 1 1 24 24 VAL H H 1 8.552 0.004 . 1 . . . . 24 VAL H . 6962 1 297 . 1 1 24 24 VAL HA H 1 3.916 0.001 . 1 . . . . 24 VAL HA . 6962 1 298 . 1 1 24 24 VAL HB H 1 1.907 0.004 . 1 . . . . 24 VAL HB . 6962 1 299 . 1 1 24 24 VAL HG11 H 1 0.932 0.006 . 2 . . . . 24 VAL QG1 . 6962 1 300 . 1 1 24 24 VAL HG12 H 1 0.932 0.006 . 2 . . . . 24 VAL QG1 . 6962 1 301 . 1 1 24 24 VAL HG13 H 1 0.932 0.006 . 2 . . . . 24 VAL QG1 . 6962 1 302 . 1 1 24 24 VAL HG21 H 1 0.808 0.009 . 2 . . . . 24 VAL QG2 . 6962 1 303 . 1 1 24 24 VAL HG22 H 1 0.808 0.009 . 2 . . . . 24 VAL QG2 . 6962 1 304 . 1 1 24 24 VAL HG23 H 1 0.808 0.009 . 2 . . . . 24 VAL QG2 . 6962 1 305 . 1 1 24 24 VAL C C 13 175.330 0.100 . 1 . . . . 24 VAL C . 6962 1 306 . 1 1 24 24 VAL CA C 13 62.715 0.004 . 1 . . . . 24 VAL CA . 6962 1 307 . 1 1 24 24 VAL CB C 13 32.062 0.025 . 1 . . . . 24 VAL CB . 6962 1 308 . 1 1 24 24 VAL CG1 C 13 21.212 0.014 . 1 . . . . 24 VAL CG1 . 6962 1 309 . 1 1 24 24 VAL CG2 C 13 21.258 0.098 . 1 . . . . 24 VAL CG2 . 6962 1 310 . 1 1 24 24 VAL N N 15 129.568 0.020 . 1 . . . . 24 VAL N . 6962 1 311 . 1 1 25 25 VAL H H 1 8.569 0.003 . 1 . . . . 25 VAL H . 6962 1 312 . 1 1 25 25 VAL HA H 1 4.208 0.003 . 1 . . . . 25 VAL HA . 6962 1 313 . 1 1 25 25 VAL HB H 1 1.862 0.004 . 1 . . . . 25 VAL HB . 6962 1 314 . 1 1 25 25 VAL HG11 H 1 0.800 0.002 . 2 . . . . 25 VAL QG1 . 6962 1 315 . 1 1 25 25 VAL HG12 H 1 0.800 0.002 . 2 . . . . 25 VAL QG1 . 6962 1 316 . 1 1 25 25 VAL HG13 H 1 0.800 0.002 . 2 . . . . 25 VAL QG1 . 6962 1 317 . 1 1 25 25 VAL HG21 H 1 0.800 0.002 . 2 . . . . 25 VAL QG2 . 6962 1 318 . 1 1 25 25 VAL HG22 H 1 0.800 0.002 . 2 . . . . 25 VAL QG2 . 6962 1 319 . 1 1 25 25 VAL HG23 H 1 0.800 0.002 . 2 . . . . 25 VAL QG2 . 6962 1 320 . 1 1 25 25 VAL C C 13 175.458 0.100 . 1 . . . . 25 VAL C . 6962 1 321 . 1 1 25 25 VAL CA C 13 61.705 0.089 . 1 . . . . 25 VAL CA . 6962 1 322 . 1 1 25 25 VAL CB C 13 33.183 0.022 . 1 . . . . 25 VAL CB . 6962 1 323 . 1 1 25 25 VAL CG1 C 13 22.119 0.033 . 1 . . . . 25 VAL CG1 . 6962 1 324 . 1 1 25 25 VAL N N 15 129.537 0.021 . 1 . . . . 25 VAL N . 6962 1 325 . 1 1 26 26 THR H H 1 9.101 0.001 . 1 . . . . 26 THR H . 6962 1 326 . 1 1 26 26 THR HA H 1 4.709 0.003 . 1 . . . . 26 THR HA . 6962 1 327 . 1 1 26 26 THR HB H 1 4.529 0.002 . 1 . . . . 26 THR HB . 6962 1 328 . 1 1 26 26 THR HG21 H 1 1.080 0.003 . 1 . . . . 26 THR QG2 . 6962 1 329 . 1 1 26 26 THR HG22 H 1 1.080 0.003 . 1 . . . . 26 THR QG2 . 6962 1 330 . 1 1 26 26 THR HG23 H 1 1.080 0.003 . 1 . . . . 26 THR QG2 . 6962 1 331 . 1 1 26 26 THR C C 13 174.943 0.100 . 1 . . . . 26 THR C . 6962 1 332 . 1 1 26 26 THR CA C 13 59.224 0.086 . 1 . . . . 26 THR CA . 6962 1 333 . 1 1 26 26 THR CB C 13 72.180 0.082 . 1 . . . . 26 THR CB . 6962 1 334 . 1 1 26 26 THR CG2 C 13 21.483 0.042 . 1 . . . . 26 THR CG2 . 6962 1 335 . 1 1 26 26 THR N N 15 118.848 0.022 . 1 . . . . 26 THR N . 6962 1 336 . 1 1 27 27 ALA H H 1 8.840 0.001 . 1 . . . . 27 ALA H . 6962 1 337 . 1 1 27 27 ALA HA H 1 3.722 0.002 . 1 . . . . 27 ALA HA . 6962 1 338 . 1 1 27 27 ALA HB1 H 1 1.468 0.005 . 1 . . . . 27 ALA QB . 6962 1 339 . 1 1 27 27 ALA HB2 H 1 1.468 0.005 . 1 . . . . 27 ALA QB . 6962 1 340 . 1 1 27 27 ALA HB3 H 1 1.468 0.005 . 1 . . . . 27 ALA QB . 6962 1 341 . 1 1 27 27 ALA C C 13 176.835 0.100 . 1 . . . . 27 ALA C . 6962 1 342 . 1 1 27 27 ALA CA C 13 55.019 0.040 . 1 . . . . 27 ALA CA . 6962 1 343 . 1 1 27 27 ALA CB C 13 19.237 0.028 . 1 . . . . 27 ALA CB . 6962 1 344 . 1 1 27 27 ALA N N 15 120.877 0.028 . 1 . . . . 27 ALA N . 6962 1 345 . 1 1 28 28 ASP H H 1 7.739 0.001 . 1 . . . . 28 ASP H . 6962 1 346 . 1 1 28 28 ASP HA H 1 4.643 0.003 . 1 . . . . 28 ASP HA . 6962 1 347 . 1 1 28 28 ASP HB2 H 1 2.754 0.001 . 1 . . . . 28 ASP HB2 . 6962 1 348 . 1 1 28 28 ASP HB3 H 1 2.418 0.001 . 1 . . . . 28 ASP HB3 . 6962 1 349 . 1 1 28 28 ASP C C 13 176.295 0.100 . 1 . . . . 28 ASP C . 6962 1 350 . 1 1 28 28 ASP CA C 13 53.642 0.040 . 1 . . . . 28 ASP CA . 6962 1 351 . 1 1 28 28 ASP CB C 13 41.303 0.101 . 1 . . . . 28 ASP CB . 6962 1 352 . 1 1 28 28 ASP N N 15 110.184 0.017 . 1 . . . . 28 ASP N . 6962 1 353 . 1 1 29 29 SER H H 1 7.916 0.001 . 1 . . . . 29 SER H . 6962 1 354 . 1 1 29 29 SER HA H 1 4.251 0.002 . 1 . . . . 29 SER HA . 6962 1 355 . 1 1 29 29 SER HB2 H 1 3.680 0.001 . 2 . . . . 29 SER HB2 . 6962 1 356 . 1 1 29 29 SER HB3 H 1 3.894 0.007 . 2 . . . . 29 SER HB3 . 6962 1 357 . 1 1 29 29 SER HG H 1 6.150 0.050 . 1 . . . . 29 SER HG . 6962 1 358 . 1 1 29 29 SER C C 13 172.454 0.100 . 1 . . . . 29 SER C . 6962 1 359 . 1 1 29 29 SER CA C 13 61.143 0.040 . 1 . . . . 29 SER CA . 6962 1 360 . 1 1 29 29 SER CB C 13 63.081 0.025 . 1 . . . . 29 SER CB . 6962 1 361 . 1 1 29 29 SER N N 15 118.684 0.024 . 1 . . . . 29 SER N . 6962 1 362 . 1 1 30 30 GLU H H 1 8.686 0.001 . 1 . . . . 30 GLU H . 6962 1 363 . 1 1 30 30 GLU HA H 1 4.868 0.001 . 1 . . . . 30 GLU HA . 6962 1 364 . 1 1 30 30 GLU HB2 H 1 1.793 0.004 . 1 . . . . 30 GLU HB2 . 6962 1 365 . 1 1 30 30 GLU HB3 H 1 2.250 0.003 . 1 . . . . 30 GLU HB3 . 6962 1 366 . 1 1 30 30 GLU HG2 H 1 2.168 0.010 . 1 . . . . 30 GLU HG2 . 6962 1 367 . 1 1 30 30 GLU HG3 H 1 2.316 0.015 . 1 . . . . 30 GLU HG3 . 6962 1 368 . 1 1 30 30 GLU C C 13 177.531 0.100 . 1 . . . . 30 GLU C . 6962 1 369 . 1 1 30 30 GLU CA C 13 53.928 0.052 . 1 . . . . 30 GLU CA . 6962 1 370 . 1 1 30 30 GLU CB C 13 31.647 0.022 . 1 . . . . 30 GLU CB . 6962 1 371 . 1 1 30 30 GLU CG C 13 37.005 0.075 . 1 . . . . 30 GLU CG . 6962 1 372 . 1 1 30 30 GLU N N 15 121.800 0.061 . 1 . . . . 30 GLU N . 6962 1 373 . 1 1 31 31 PHE H H 1 7.613 0.003 . 1 . . . . 31 PHE H . 6962 1 374 . 1 1 31 31 PHE HA H 1 3.825 0.004 . 1 . . . . 31 PHE HA . 6962 1 375 . 1 1 31 31 PHE HB2 H 1 2.998 0.003 . 1 . . . . 31 PHE HB2 . 6962 1 376 . 1 1 31 31 PHE HB3 H 1 2.998 0.003 . 1 . . . . 31 PHE HB3 . 6962 1 377 . 1 1 31 31 PHE HD1 H 1 7.039 0.007 . 1 . . . . 31 PHE HD1 . 6962 1 378 . 1 1 31 31 PHE HD2 H 1 7.039 0.007 . 1 . . . . 31 PHE HD2 . 6962 1 379 . 1 1 31 31 PHE HE1 H 1 6.750 0.002 . 1 . . . . 31 PHE HE1 . 6962 1 380 . 1 1 31 31 PHE HE2 H 1 6.750 0.002 . 1 . . . . 31 PHE HE2 . 6962 1 381 . 1 1 31 31 PHE C C 13 177.911 0.100 . 1 . . . . 31 PHE C . 6962 1 382 . 1 1 31 31 PHE CA C 13 62.818 0.036 . 1 . . . . 31 PHE CA . 6962 1 383 . 1 1 31 31 PHE CB C 13 39.059 0.029 . 1 . . . . 31 PHE CB . 6962 1 384 . 1 1 31 31 PHE CD1 C 13 131.204 0.020 . 4 . . . . 31 PHE CD1 . 6962 1 385 . 1 1 31 31 PHE CE1 C 13 128.395 0.054 . 4 . . . . 31 PHE CE1 . 6962 1 386 . 1 1 31 31 PHE N N 15 121.618 0.020 . 1 . . . . 31 PHE N . 6962 1 387 . 1 1 32 32 SER H H 1 9.643 0.001 . 1 . . . . 32 SER H . 6962 1 388 . 1 1 32 32 SER HA H 1 4.359 0.001 . 1 . . . . 32 SER HA . 6962 1 389 . 1 1 32 32 SER HB2 H 1 3.995 0.002 . 1 . . . . 32 SER HB2 . 6962 1 390 . 1 1 32 32 SER HB3 H 1 3.995 0.002 . 1 . . . . 32 SER HB3 . 6962 1 391 . 1 1 32 32 SER C C 13 177.728 0.100 . 1 . . . . 32 SER C . 6962 1 392 . 1 1 32 32 SER CA C 13 60.954 0.058 . 1 . . . . 32 SER CA . 6962 1 393 . 1 1 32 32 SER CB C 13 61.910 0.120 . 1 . . . . 32 SER CB . 6962 1 394 . 1 1 32 32 SER N N 15 113.199 0.013 . 1 . . . . 32 SER N . 6962 1 395 . 1 1 33 33 LYS H H 1 6.951 0.001 . 1 . . . . 33 LYS H . 6962 1 396 . 1 1 33 33 LYS HA H 1 4.310 0.002 . 1 . . . . 33 LYS HA . 6962 1 397 . 1 1 33 33 LYS HB2 H 1 2.038 0.005 . 1 . . . . 33 LYS HB2 . 6962 1 398 . 1 1 33 33 LYS HB3 H 1 2.038 0.005 . 1 . . . . 33 LYS HB3 . 6962 1 399 . 1 1 33 33 LYS HG2 H 1 1.425 0.007 . 2 . . . . 33 LYS HG2 . 6962 1 400 . 1 1 33 33 LYS HG3 H 1 1.557 0.005 . 2 . . . . 33 LYS HG3 . 6962 1 401 . 1 1 33 33 LYS HD2 H 1 1.697 0.001 . 1 . . . . 33 LYS HD2 . 6962 1 402 . 1 1 33 33 LYS HD3 H 1 1.697 0.001 . 1 . . . . 33 LYS HD3 . 6962 1 403 . 1 1 33 33 LYS HE2 H 1 3.003 0.003 . 1 . . . . 33 LYS HE2 . 6962 1 404 . 1 1 33 33 LYS HE3 H 1 3.003 0.003 . 1 . . . . 33 LYS HE3 . 6962 1 405 . 1 1 33 33 LYS C C 13 178.335 0.100 . 1 . . . . 33 LYS C . 6962 1 406 . 1 1 33 33 LYS CA C 13 57.762 0.038 . 1 . . . . 33 LYS CA . 6962 1 407 . 1 1 33 33 LYS CB C 13 32.319 0.008 . 1 . . . . 33 LYS CB . 6962 1 408 . 1 1 33 33 LYS CG C 13 26.005 0.043 . 1 . . . . 33 LYS CG . 6962 1 409 . 1 1 33 33 LYS CD C 13 28.863 0.021 . 1 . . . . 33 LYS CD . 6962 1 410 . 1 1 33 33 LYS CE C 13 42.314 0.100 . 1 . . . . 33 LYS CE . 6962 1 411 . 1 1 33 33 LYS N N 15 122.578 0.015 . 1 . . . . 33 LYS N . 6962 1 412 . 1 1 34 34 LEU H H 1 7.776 0.001 . 1 . . . . 34 LEU H . 6962 1 413 . 1 1 34 34 LEU HA H 1 4.278 0.003 . 1 . . . . 34 LEU HA . 6962 1 414 . 1 1 34 34 LEU HB2 H 1 1.502 0.013 . 1 . . . . 34 LEU HB2 . 6962 1 415 . 1 1 34 34 LEU HB3 H 1 1.837 0.002 . 1 . . . . 34 LEU HB3 . 6962 1 416 . 1 1 34 34 LEU HG H 1 1.822 0.008 . 1 . . . . 34 LEU HG . 6962 1 417 . 1 1 34 34 LEU HD11 H 1 0.611 0.001 . 1 . . . . 34 LEU QD1 . 6962 1 418 . 1 1 34 34 LEU HD12 H 1 0.611 0.001 . 1 . . . . 34 LEU QD1 . 6962 1 419 . 1 1 34 34 LEU HD13 H 1 0.611 0.001 . 1 . . . . 34 LEU QD1 . 6962 1 420 . 1 1 34 34 LEU HD21 H 1 0.816 0.001 . 1 . . . . 34 LEU QD2 . 6962 1 421 . 1 1 34 34 LEU HD22 H 1 0.816 0.001 . 1 . . . . 34 LEU QD2 . 6962 1 422 . 1 1 34 34 LEU HD23 H 1 0.816 0.001 . 1 . . . . 34 LEU QD2 . 6962 1 423 . 1 1 34 34 LEU C C 13 176.596 0.100 . 1 . . . . 34 LEU C . 6962 1 424 . 1 1 34 34 LEU CA C 13 55.535 0.175 . 1 . . . . 34 LEU CA . 6962 1 425 . 1 1 34 34 LEU CB C 13 42.479 0.060 . 1 . . . . 34 LEU CB . 6962 1 426 . 1 1 34 34 LEU CG C 13 26.135 0.088 . 1 . . . . 34 LEU CG . 6962 1 427 . 1 1 34 34 LEU CD1 C 13 26.185 0.016 . 1 . . . . 34 LEU CD1 . 6962 1 428 . 1 1 34 34 LEU CD2 C 13 22.277 0.007 . 1 . . . . 34 LEU CD2 . 6962 1 429 . 1 1 34 34 LEU N N 15 118.483 0.023 . 1 . . . . 34 LEU N . 6962 1 430 . 1 1 35 35 GLY H H 1 7.582 0.002 . 1 . . . . 35 GLY H . 6962 1 431 . 1 1 35 35 GLY HA2 H 1 4.323 0.002 . 2 . . . . 35 GLY HA2 . 6962 1 432 . 1 1 35 35 GLY HA3 H 1 3.733 0.002 . 2 . . . . 35 GLY HA3 . 6962 1 433 . 1 1 35 35 GLY C C 13 174.240 0.100 . 1 . . . . 35 GLY C . 6962 1 434 . 1 1 35 35 GLY CA C 13 44.889 0.026 . 1 . . . . 35 GLY CA . 6962 1 435 . 1 1 35 35 GLY N N 15 103.780 0.030 . 1 . . . . 35 GLY N . 6962 1 436 . 1 1 36 36 ALA H H 1 7.703 0.004 . 1 . . . . 36 ALA H . 6962 1 437 . 1 1 36 36 ALA HA H 1 4.647 0.004 . 1 . . . . 36 ALA HA . 6962 1 438 . 1 1 36 36 ALA HB1 H 1 1.349 0.005 . 1 . . . . 36 ALA QB . 6962 1 439 . 1 1 36 36 ALA HB2 H 1 1.349 0.005 . 1 . . . . 36 ALA QB . 6962 1 440 . 1 1 36 36 ALA HB3 H 1 1.349 0.005 . 1 . . . . 36 ALA QB . 6962 1 441 . 1 1 36 36 ALA C C 13 176.864 0.100 . 1 . . . . 36 ALA C . 6962 1 442 . 1 1 36 36 ALA CA C 13 51.916 0.024 . 1 . . . . 36 ALA CA . 6962 1 443 . 1 1 36 36 ALA CB C 13 19.886 0.030 . 1 . . . . 36 ALA CB . 6962 1 444 . 1 1 36 36 ALA N N 15 122.396 0.015 . 1 . . . . 36 ALA N . 6962 1 445 . 1 1 37 37 ASP H H 1 9.452 0.020 . 1 . . . . 37 ASP H . 6962 1 446 . 1 1 37 37 ASP HA H 1 4.852 0.009 . 1 . . . . 37 ASP HA . 6962 1 447 . 1 1 37 37 ASP HB2 H 1 3.163 0.002 . 2 . . . . 37 ASP HB2 . 6962 1 448 . 1 1 37 37 ASP HB3 H 1 2.785 0.003 . 2 . . . . 37 ASP HB3 . 6962 1 449 . 1 1 37 37 ASP C C 13 177.266 0.100 . 1 . . . . 37 ASP C . 6962 1 450 . 1 1 37 37 ASP CA C 13 52.081 0.053 . 1 . . . . 37 ASP CA . 6962 1 451 . 1 1 37 37 ASP CB C 13 42.145 0.049 . 1 . . . . 37 ASP CB . 6962 1 452 . 1 1 37 37 ASP N N 15 124.303 0.110 . 1 . . . . 37 ASP N . 6962 1 453 . 1 1 38 38 SER H H 1 8.829 0.002 . 1 . . . . 38 SER H . 6962 1 454 . 1 1 38 38 SER HA H 1 4.338 0.002 . 1 . . . . 38 SER HA . 6962 1 455 . 1 1 38 38 SER HB2 H 1 4.155 0.003 . 1 . . . . 38 SER HB2 . 6962 1 456 . 1 1 38 38 SER HB3 H 1 4.155 0.003 . 1 . . . . 38 SER HB3 . 6962 1 457 . 1 1 38 38 SER C C 13 175.902 0.100 . 1 . . . . 38 SER C . 6962 1 458 . 1 1 38 38 SER CA C 13 60.204 0.119 . 1 . . . . 38 SER CA . 6962 1 459 . 1 1 38 38 SER CB C 13 65.775 0.075 . 1 . . . . 38 SER CB . 6962 1 460 . 1 1 38 38 SER N N 15 114.284 0.038 . 1 . . . . 38 SER N . 6962 1 461 . 1 1 39 39 LEU H H 1 8.215 0.009 . 1 . . . . 39 LEU H . 6962 1 462 . 1 1 39 39 LEU HA H 1 4.277 0.004 . 1 . . . . 39 LEU HA . 6962 1 463 . 1 1 39 39 LEU HB2 H 1 1.911 0.005 . 1 . . . . 39 LEU HB2 . 6962 1 464 . 1 1 39 39 LEU HB3 H 1 1.633 0.003 . 1 . . . . 39 LEU HB3 . 6962 1 465 . 1 1 39 39 LEU HG H 1 1.705 0.005 . 1 . . . . 39 LEU HG . 6962 1 466 . 1 1 39 39 LEU HD11 H 1 0.951 0.001 . 2 . . . . 39 LEU QD1 . 6962 1 467 . 1 1 39 39 LEU HD12 H 1 0.951 0.001 . 2 . . . . 39 LEU QD1 . 6962 1 468 . 1 1 39 39 LEU HD13 H 1 0.951 0.001 . 2 . . . . 39 LEU QD1 . 6962 1 469 . 1 1 39 39 LEU HD21 H 1 0.888 0.002 . 2 . . . . 39 LEU QD2 . 6962 1 470 . 1 1 39 39 LEU HD22 H 1 0.888 0.002 . 2 . . . . 39 LEU QD2 . 6962 1 471 . 1 1 39 39 LEU HD23 H 1 0.888 0.002 . 2 . . . . 39 LEU QD2 . 6962 1 472 . 1 1 39 39 LEU C C 13 179.556 0.100 . 1 . . . . 39 LEU C . 6962 1 473 . 1 1 39 39 LEU CA C 13 57.482 0.044 . 1 . . . . 39 LEU CA . 6962 1 474 . 1 1 39 39 LEU CB C 13 40.805 0.075 . 1 . . . . 39 LEU CB . 6962 1 475 . 1 1 39 39 LEU CG C 13 27.343 0.067 . 1 . . . . 39 LEU CG . 6962 1 476 . 1 1 39 39 LEU CD1 C 13 24.810 0.021 . 1 . . . . 39 LEU CD1 . 6962 1 477 . 1 1 39 39 LEU CD2 C 13 23.613 0.018 . 1 . . . . 39 LEU CD2 . 6962 1 478 . 1 1 39 39 LEU N N 15 124.259 0.035 . 1 . . . . 39 LEU N . 6962 1 479 . 1 1 40 40 ASP H H 1 8.485 0.004 . 1 . . . . 40 ASP H . 6962 1 480 . 1 1 40 40 ASP HA H 1 4.462 0.002 . 1 . . . . 40 ASP HA . 6962 1 481 . 1 1 40 40 ASP HB2 H 1 2.924 0.004 . 1 . . . . 40 ASP HB2 . 6962 1 482 . 1 1 40 40 ASP HB3 H 1 2.490 0.002 . 1 . . . . 40 ASP HB3 . 6962 1 483 . 1 1 40 40 ASP C C 13 178.253 0.100 . 1 . . . . 40 ASP C . 6962 1 484 . 1 1 40 40 ASP CA C 13 56.901 0.021 . 1 . . . . 40 ASP CA . 6962 1 485 . 1 1 40 40 ASP CB C 13 41.285 0.055 . 1 . . . . 40 ASP CB . 6962 1 486 . 1 1 40 40 ASP N N 15 119.857 0.086 . 1 . . . . 40 ASP N . 6962 1 487 . 1 1 41 41 THR H H 1 8.026 0.001 . 1 . . . . 41 THR H . 6962 1 488 . 1 1 41 41 THR HA H 1 3.542 0.001 . 1 . . . . 41 THR HA . 6962 1 489 . 1 1 41 41 THR HB H 1 4.137 0.003 . 1 . . . . 41 THR HB . 6962 1 490 . 1 1 41 41 THR HG21 H 1 1.016 0.001 . 1 . . . . 41 THR QG2 . 6962 1 491 . 1 1 41 41 THR HG22 H 1 1.016 0.001 . 1 . . . . 41 THR QG2 . 6962 1 492 . 1 1 41 41 THR HG23 H 1 1.016 0.001 . 1 . . . . 41 THR QG2 . 6962 1 493 . 1 1 41 41 THR C C 13 175.410 0.100 . 1 . . . . 41 THR C . 6962 1 494 . 1 1 41 41 THR CA C 13 67.366 0.103 . 1 . . . . 41 THR CA . 6962 1 495 . 1 1 41 41 THR CB C 13 68.157 0.101 . 1 . . . . 41 THR CB . 6962 1 496 . 1 1 41 41 THR CG2 C 13 22.068 0.002 . 1 . . . . 41 THR CG2 . 6962 1 497 . 1 1 41 41 THR N N 15 113.394 0.032 . 1 . . . . 41 THR N . 6962 1 498 . 1 1 42 42 VAL H H 1 7.455 0.006 . 1 . . . . 42 VAL H . 6962 1 499 . 1 1 42 42 VAL HA H 1 3.631 0.002 . 1 . . . . 42 VAL HA . 6962 1 500 . 1 1 42 42 VAL HB H 1 2.200 0.002 . 1 . . . . 42 VAL HB . 6962 1 501 . 1 1 42 42 VAL HG11 H 1 1.097 0.001 . 2 . . . . 42 VAL QG1 . 6962 1 502 . 1 1 42 42 VAL HG12 H 1 1.097 0.001 . 2 . . . . 42 VAL QG1 . 6962 1 503 . 1 1 42 42 VAL HG13 H 1 1.097 0.001 . 2 . . . . 42 VAL QG1 . 6962 1 504 . 1 1 42 42 VAL HG21 H 1 0.997 0.002 . 2 . . . . 42 VAL QG2 . 6962 1 505 . 1 1 42 42 VAL HG22 H 1 0.997 0.002 . 2 . . . . 42 VAL QG2 . 6962 1 506 . 1 1 42 42 VAL HG23 H 1 0.997 0.002 . 2 . . . . 42 VAL QG2 . 6962 1 507 . 1 1 42 42 VAL CA C 13 66.508 0.071 . 1 . . . . 42 VAL CA . 6962 1 508 . 1 1 42 42 VAL CB C 13 31.865 0.073 . 1 . . . . 42 VAL CB . 6962 1 509 . 1 1 42 42 VAL CG1 C 13 22.603 0.029 . 1 . . . . 42 VAL CG1 . 6962 1 510 . 1 1 42 42 VAL CG2 C 13 21.155 0.019 . 1 . . . . 42 VAL CG2 . 6962 1 511 . 1 1 42 42 VAL N N 15 119.879 0.024 . 1 . . . . 42 VAL N . 6962 1 512 . 1 1 43 43 GLU H H 1 7.638 0.005 . 1 . . . . 43 GLU H . 6962 1 513 . 1 1 43 43 GLU HA H 1 4.113 0.002 . 1 . . . . 43 GLU HA . 6962 1 514 . 1 1 43 43 GLU HB2 H 1 2.049 0.003 . 1 . . . . 43 GLU HB2 . 6962 1 515 . 1 1 43 43 GLU HB3 H 1 2.201 0.005 . 1 . . . . 43 GLU HB3 . 6962 1 516 . 1 1 43 43 GLU HG2 H 1 2.353 0.003 . 2 . . . . 43 GLU HG2 . 6962 1 517 . 1 1 43 43 GLU HG3 H 1 2.496 0.004 . 2 . . . . 43 GLU HG3 . 6962 1 518 . 1 1 43 43 GLU C C 13 179.518 0.100 . 1 . . . . 43 GLU C . 6962 1 519 . 1 1 43 43 GLU CA C 13 59.155 0.053 . 1 . . . . 43 GLU CA . 6962 1 520 . 1 1 43 43 GLU CB C 13 29.473 0.036 . 1 . . . . 43 GLU CB . 6962 1 521 . 1 1 43 43 GLU CG C 13 36.064 0.078 . 1 . . . . 43 GLU CG . 6962 1 522 . 1 1 43 43 GLU N N 15 118.671 0.036 . 1 . . . . 43 GLU N . 6962 1 523 . 1 1 44 44 ILE H H 1 8.353 0.003 . 1 . . . . 44 ILE H . 6962 1 524 . 1 1 44 44 ILE HA H 1 3.480 0.003 . 1 . . . . 44 ILE HA . 6962 1 525 . 1 1 44 44 ILE HB H 1 1.891 0.004 . 1 . . . . 44 ILE HB . 6962 1 526 . 1 1 44 44 ILE HG12 H 1 0.764 0.002 . 1 . . . . 44 ILE HG12 . 6962 1 527 . 1 1 44 44 ILE HG13 H 1 1.910 0.005 . 1 . . . . 44 ILE HG13 . 6962 1 528 . 1 1 44 44 ILE HG21 H 1 0.754 0.003 . 1 . . . . 44 ILE QG2 . 6962 1 529 . 1 1 44 44 ILE HG22 H 1 0.754 0.003 . 1 . . . . 44 ILE QG2 . 6962 1 530 . 1 1 44 44 ILE HG23 H 1 0.754 0.003 . 1 . . . . 44 ILE QG2 . 6962 1 531 . 1 1 44 44 ILE HD11 H 1 0.800 0.001 . 1 . . . . 44 ILE QD1 . 6962 1 532 . 1 1 44 44 ILE HD12 H 1 0.800 0.001 . 1 . . . . 44 ILE QD1 . 6962 1 533 . 1 1 44 44 ILE HD13 H 1 0.800 0.001 . 1 . . . . 44 ILE QD1 . 6962 1 534 . 1 1 44 44 ILE C C 13 177.349 0.100 . 1 . . . . 44 ILE C . 6962 1 535 . 1 1 44 44 ILE CA C 13 66.478 0.069 . 1 . . . . 44 ILE CA . 6962 1 536 . 1 1 44 44 ILE CB C 13 38.114 0.031 . 1 . . . . 44 ILE CB . 6962 1 537 . 1 1 44 44 ILE CG1 C 13 30.404 0.028 . 1 . . . . 44 ILE CG1 . 6962 1 538 . 1 1 44 44 ILE CG2 C 13 17.327 0.019 . 1 . . . . 44 ILE CG2 . 6962 1 539 . 1 1 44 44 ILE CD1 C 13 13.394 0.016 . 1 . . . . 44 ILE CD1 . 6962 1 540 . 1 1 44 44 ILE N N 15 120.206 0.013 . 1 . . . . 44 ILE N . 6962 1 541 . 1 1 45 45 VAL H H 1 8.515 0.004 . 1 . . . . 45 VAL H . 6962 1 542 . 1 1 45 45 VAL HA H 1 3.367 0.002 . 1 . . . . 45 VAL HA . 6962 1 543 . 1 1 45 45 VAL HB H 1 2.221 0.002 . 1 . . . . 45 VAL HB . 6962 1 544 . 1 1 45 45 VAL HG11 H 1 0.945 0.002 . 2 . . . . 45 VAL QG1 . 6962 1 545 . 1 1 45 45 VAL HG12 H 1 0.945 0.002 . 2 . . . . 45 VAL QG1 . 6962 1 546 . 1 1 45 45 VAL HG13 H 1 0.945 0.002 . 2 . . . . 45 VAL QG1 . 6962 1 547 . 1 1 45 45 VAL HG21 H 1 0.813 0.007 . 2 . . . . 45 VAL QG2 . 6962 1 548 . 1 1 45 45 VAL HG22 H 1 0.813 0.007 . 2 . . . . 45 VAL QG2 . 6962 1 549 . 1 1 45 45 VAL HG23 H 1 0.813 0.007 . 2 . . . . 45 VAL QG2 . 6962 1 550 . 1 1 45 45 VAL C C 13 177.762 0.100 . 1 . . . . 45 VAL C . 6962 1 551 . 1 1 45 45 VAL CA C 13 68.217 0.067 . 1 . . . . 45 VAL CA . 6962 1 552 . 1 1 45 45 VAL CB C 13 31.359 0.038 . 1 . . . . 45 VAL CB . 6962 1 553 . 1 1 45 45 VAL CG1 C 13 24.178 0.017 . 1 . . . . 45 VAL CG1 . 6962 1 554 . 1 1 45 45 VAL CG2 C 13 21.446 0.048 . 1 . . . . 45 VAL CG2 . 6962 1 555 . 1 1 45 45 VAL N N 15 119.596 0.038 . 1 . . . . 45 VAL N . 6962 1 556 . 1 1 46 46 MET H H 1 8.269 0.012 . 1 . . . . 46 MET H . 6962 1 557 . 1 1 46 46 MET HA H 1 4.374 0.002 . 1 . . . . 46 MET HA . 6962 1 558 . 1 1 46 46 MET HB2 H 1 2.203 0.002 . 1 . . . . 46 MET HB2 . 6962 1 559 . 1 1 46 46 MET HB3 H 1 2.203 0.002 . 1 . . . . 46 MET HB3 . 6962 1 560 . 1 1 46 46 MET HG2 H 1 2.810 0.001 . 2 . . . . 46 MET HG2 . 6962 1 561 . 1 1 46 46 MET HG3 H 1 2.607 0.005 . 2 . . . . 46 MET HG3 . 6962 1 562 . 1 1 46 46 MET HE1 H 1 2.104 0.001 . 1 . . . . 46 MET QE . 6962 1 563 . 1 1 46 46 MET HE2 H 1 2.104 0.001 . 1 . . . . 46 MET QE . 6962 1 564 . 1 1 46 46 MET HE3 H 1 2.104 0.001 . 1 . . . . 46 MET QE . 6962 1 565 . 1 1 46 46 MET C C 13 179.187 0.100 . 1 . . . . 46 MET C . 6962 1 566 . 1 1 46 46 MET CA C 13 59.219 0.032 . 1 . . . . 46 MET CA . 6962 1 567 . 1 1 46 46 MET CB C 13 32.773 0.020 . 1 . . . . 46 MET CB . 6962 1 568 . 1 1 46 46 MET CG C 13 32.018 0.037 . 1 . . . . 46 MET CG . 6962 1 569 . 1 1 46 46 MET CE C 13 16.883 0.100 . 1 . . . . 46 MET CE . 6962 1 570 . 1 1 46 46 MET N N 15 117.532 0.023 . 1 . . . . 46 MET N . 6962 1 571 . 1 1 47 47 ASN H H 1 8.155 0.003 . 1 . . . . 47 ASN H . 6962 1 572 . 1 1 47 47 ASN HA H 1 4.675 0.004 . 1 . . . . 47 ASN HA . 6962 1 573 . 1 1 47 47 ASN HB2 H 1 2.897 0.006 . 1 . . . . 47 ASN HB2 . 6962 1 574 . 1 1 47 47 ASN HB3 H 1 2.788 0.002 . 1 . . . . 47 ASN HB3 . 6962 1 575 . 1 1 47 47 ASN HD21 H 1 7.324 0.005 . 2 . . . . 47 ASN HD21 . 6962 1 576 . 1 1 47 47 ASN HD22 H 1 7.564 0.005 . 2 . . . . 47 ASN HD22 . 6962 1 577 . 1 1 47 47 ASN C C 13 179.131 0.100 . 1 . . . . 47 ASN C . 6962 1 578 . 1 1 47 47 ASN CA C 13 55.967 0.010 . 1 . . . . 47 ASN CA . 6962 1 579 . 1 1 47 47 ASN CB C 13 39.288 0.049 . 1 . . . . 47 ASN CB . 6962 1 580 . 1 1 47 47 ASN N N 15 118.178 0.008 . 1 . . . . 47 ASN N . 6962 1 581 . 1 1 47 47 ASN ND2 N 15 110.975 0.007 . 1 . . . . 47 ASN ND2 . 6962 1 582 . 1 1 48 48 LEU H H 1 8.739 0.003 . 1 . . . . 48 LEU H . 6962 1 583 . 1 1 48 48 LEU HA H 1 4.256 0.005 . 1 . . . . 48 LEU HA . 6962 1 584 . 1 1 48 48 LEU HB2 H 1 1.349 0.008 . 1 . . . . 48 LEU HB2 . 6962 1 585 . 1 1 48 48 LEU HB3 H 1 2.285 0.003 . 1 . . . . 48 LEU HB3 . 6962 1 586 . 1 1 48 48 LEU HG H 1 2.167 0.005 . 1 . . . . 48 LEU HG . 6962 1 587 . 1 1 48 48 LEU HD11 H 1 0.864 0.009 . 2 . . . . 48 LEU QD1 . 6962 1 588 . 1 1 48 48 LEU HD12 H 1 0.864 0.009 . 2 . . . . 48 LEU QD1 . 6962 1 589 . 1 1 48 48 LEU HD13 H 1 0.864 0.009 . 2 . . . . 48 LEU QD1 . 6962 1 590 . 1 1 48 48 LEU HD21 H 1 1.135 0.003 . 2 . . . . 48 LEU QD2 . 6962 1 591 . 1 1 48 48 LEU HD22 H 1 1.135 0.003 . 2 . . . . 48 LEU QD2 . 6962 1 592 . 1 1 48 48 LEU HD23 H 1 1.135 0.003 . 2 . . . . 48 LEU QD2 . 6962 1 593 . 1 1 48 48 LEU C C 13 178.814 0.100 . 1 . . . . 48 LEU C . 6962 1 594 . 1 1 48 48 LEU CA C 13 58.571 0.035 . 1 . . . . 48 LEU CA . 6962 1 595 . 1 1 48 48 LEU CB C 13 41.734 0.042 . 1 . . . . 48 LEU CB . 6962 1 596 . 1 1 48 48 LEU CG C 13 26.898 0.037 . 1 . . . . 48 LEU CG . 6962 1 597 . 1 1 48 48 LEU CD1 C 13 27.157 0.032 . 1 . . . . 48 LEU CD1 . 6962 1 598 . 1 1 48 48 LEU CD2 C 13 25.114 0.045 . 1 . . . . 48 LEU CD2 . 6962 1 599 . 1 1 48 48 LEU N N 15 122.259 0.052 . 1 . . . . 48 LEU N . 6962 1 600 . 1 1 49 49 GLU H H 1 8.907 0.005 . 1 . . . . 49 GLU H . 6962 1 601 . 1 1 49 49 GLU HA H 1 3.971 0.002 . 1 . . . . 49 GLU HA . 6962 1 602 . 1 1 49 49 GLU HB2 H 1 2.505 0.007 . 1 . . . . 49 GLU HB2 . 6962 1 603 . 1 1 49 49 GLU HB3 H 1 2.267 0.004 . 1 . . . . 49 GLU HB3 . 6962 1 604 . 1 1 49 49 GLU HG2 H 1 2.183 0.003 . 1 . . . . 49 GLU HG2 . 6962 1 605 . 1 1 49 49 GLU HG3 H 1 2.807 0.003 . 1 . . . . 49 GLU HG3 . 6962 1 606 . 1 1 49 49 GLU C C 13 179.720 0.100 . 1 . . . . 49 GLU C . 6962 1 607 . 1 1 49 49 GLU CA C 13 60.201 0.042 . 1 . . . . 49 GLU CA . 6962 1 608 . 1 1 49 49 GLU CB C 13 29.491 0.013 . 1 . . . . 49 GLU CB . 6962 1 609 . 1 1 49 49 GLU CG C 13 37.142 0.012 . 1 . . . . 49 GLU CG . 6962 1 610 . 1 1 49 49 GLU N N 15 119.525 0.064 . 1 . . . . 49 GLU N . 6962 1 611 . 1 1 50 50 GLU H H 1 7.989 0.002 . 1 . . . . 50 GLU H . 6962 1 612 . 1 1 50 50 GLU HA H 1 4.126 0.002 . 1 . . . . 50 GLU HA . 6962 1 613 . 1 1 50 50 GLU HB2 H 1 2.165 0.005 . 2 . . . . 50 GLU HB2 . 6962 1 614 . 1 1 50 50 GLU HB3 H 1 2.232 0.001 . 2 . . . . 50 GLU HB3 . 6962 1 615 . 1 1 50 50 GLU HG2 H 1 2.357 0.008 . 2 . . . . 50 GLU HG2 . 6962 1 616 . 1 1 50 50 GLU HG3 H 1 2.440 0.003 . 2 . . . . 50 GLU HG3 . 6962 1 617 . 1 1 50 50 GLU C C 13 178.899 0.100 . 1 . . . . 50 GLU C . 6962 1 618 . 1 1 50 50 GLU CA C 13 58.834 0.048 . 1 . . . . 50 GLU CA . 6962 1 619 . 1 1 50 50 GLU CB C 13 29.611 0.007 . 1 . . . . 50 GLU CB . 6962 1 620 . 1 1 50 50 GLU CG C 13 35.608 0.110 . 1 . . . . 50 GLU CG . 6962 1 621 . 1 1 50 50 GLU N N 15 118.471 0.014 . 1 . . . . 50 GLU N . 6962 1 622 . 1 1 51 51 GLU H H 1 8.257 0.003 . 1 . . . . 51 GLU H . 6962 1 623 . 1 1 51 51 GLU HA H 1 3.949 0.001 . 1 . . . . 51 GLU HA . 6962 1 624 . 1 1 51 51 GLU HB2 H 1 2.062 0.008 . 2 . . . . 51 GLU HB2 . 6962 1 625 . 1 1 51 51 GLU HB3 H 1 1.684 0.003 . 2 . . . . 51 GLU HB3 . 6962 1 626 . 1 1 51 51 GLU HG2 H 1 1.243 0.004 . 2 . . . . 51 GLU HG2 . 6962 1 627 . 1 1 51 51 GLU HG3 H 1 1.797 0.002 . 2 . . . . 51 GLU HG3 . 6962 1 628 . 1 1 51 51 GLU C C 13 177.838 0.100 . 1 . . . . 51 GLU C . 6962 1 629 . 1 1 51 51 GLU CA C 13 58.544 0.033 . 1 . . . . 51 GLU CA . 6962 1 630 . 1 1 51 51 GLU CB C 13 29.600 0.067 . 1 . . . . 51 GLU CB . 6962 1 631 . 1 1 51 51 GLU CG C 13 34.478 0.065 . 1 . . . . 51 GLU CG . 6962 1 632 . 1 1 51 51 GLU N N 15 118.762 0.033 . 1 . . . . 51 GLU N . 6962 1 633 . 1 1 52 52 PHE H H 1 8.095 0.002 . 1 . . . . 52 PHE H . 6962 1 634 . 1 1 52 52 PHE HA H 1 4.574 0.002 . 1 . . . . 52 PHE HA . 6962 1 635 . 1 1 52 52 PHE HB2 H 1 2.776 0.003 . 1 . . . . 52 PHE HB2 . 6962 1 636 . 1 1 52 52 PHE HB3 H 1 3.197 0.003 . 1 . . . . 52 PHE HB3 . 6962 1 637 . 1 1 52 52 PHE HD1 H 1 7.589 0.004 . 4 . . . . 52 PHE HD1 . 6962 1 638 . 1 1 52 52 PHE HD2 H 1 7.589 0.004 . 4 . . . . 52 PHE HD2 . 6962 1 639 . 1 1 52 52 PHE HE1 H 1 7.282 0.010 . 4 . . . . 52 PHE HE1 . 6962 1 640 . 1 1 52 52 PHE HE2 H 1 7.282 0.010 . 4 . . . . 52 PHE HE2 . 6962 1 641 . 1 1 52 52 PHE C C 13 175.920 0.100 . 1 . . . . 52 PHE C . 6962 1 642 . 1 1 52 52 PHE CA C 13 59.242 0.020 . 1 . . . . 52 PHE CA . 6962 1 643 . 1 1 52 52 PHE CB C 13 40.401 0.035 . 1 . . . . 52 PHE CB . 6962 1 644 . 1 1 52 52 PHE CD1 C 13 132.428 0.059 . 4 . . . . 52 PHE CD1 . 6962 1 645 . 1 1 52 52 PHE CE1 C 13 130.955 0.042 . 4 . . . . 52 PHE CE1 . 6962 1 646 . 1 1 52 52 PHE N N 15 111.544 0.026 . 1 . . . . 52 PHE N . 6962 1 647 . 1 1 53 53 GLY H H 1 8.093 0.006 . 1 . . . . 53 GLY H . 6962 1 648 . 1 1 53 53 GLY HA2 H 1 3.893 0.002 . 2 . . . . 53 GLY HA2 . 6962 1 649 . 1 1 53 53 GLY HA3 H 1 4.037 0.002 . 2 . . . . 53 GLY HA3 . 6962 1 650 . 1 1 53 53 GLY C C 13 174.724 0.100 . 1 . . . . 53 GLY C . 6962 1 651 . 1 1 53 53 GLY CA C 13 47.533 0.031 . 1 . . . . 53 GLY CA . 6962 1 652 . 1 1 53 53 GLY N N 15 111.997 0.040 . 1 . . . . 53 GLY N . 6962 1 653 . 1 1 54 54 ILE H H 1 7.467 0.002 . 1 . . . . 54 ILE H . 6962 1 654 . 1 1 54 54 ILE HA H 1 4.741 0.002 . 1 . . . . 54 ILE HA . 6962 1 655 . 1 1 54 54 ILE HB H 1 1.886 0.003 . 1 . . . . 54 ILE HB . 6962 1 656 . 1 1 54 54 ILE HG12 H 1 1.229 0.001 . 1 . . . . 54 ILE HG12 . 6962 1 657 . 1 1 54 54 ILE HG13 H 1 1.053 0.004 . 1 . . . . 54 ILE HG13 . 6962 1 658 . 1 1 54 54 ILE HG21 H 1 0.798 0.001 . 1 . . . . 54 ILE QG2 . 6962 1 659 . 1 1 54 54 ILE HG22 H 1 0.798 0.001 . 1 . . . . 54 ILE QG2 . 6962 1 660 . 1 1 54 54 ILE HG23 H 1 0.798 0.001 . 1 . . . . 54 ILE QG2 . 6962 1 661 . 1 1 54 54 ILE HD11 H 1 0.688 0.001 . 1 . . . . 54 ILE QD1 . 6962 1 662 . 1 1 54 54 ILE HD12 H 1 0.688 0.001 . 1 . . . . 54 ILE QD1 . 6962 1 663 . 1 1 54 54 ILE HD13 H 1 0.688 0.001 . 1 . . . . 54 ILE QD1 . 6962 1 664 . 1 1 54 54 ILE C C 13 174.051 0.100 . 1 . . . . 54 ILE C . 6962 1 665 . 1 1 54 54 ILE CA C 13 58.394 0.038 . 1 . . . . 54 ILE CA . 6962 1 666 . 1 1 54 54 ILE CB C 13 42.137 0.024 . 1 . . . . 54 ILE CB . 6962 1 667 . 1 1 54 54 ILE CG1 C 13 26.121 0.037 . 1 . . . . 54 ILE CG1 . 6962 1 668 . 1 1 54 54 ILE CG2 C 13 18.982 0.009 . 1 . . . . 54 ILE CG2 . 6962 1 669 . 1 1 54 54 ILE CD1 C 13 15.016 0.021 . 1 . . . . 54 ILE CD1 . 6962 1 670 . 1 1 54 54 ILE N N 15 109.767 0.027 . 1 . . . . 54 ILE N . 6962 1 671 . 1 1 55 55 ASN H H 1 8.396 0.010 . 1 . . . . 55 ASN H . 6962 1 672 . 1 1 55 55 ASN HA H 1 5.008 0.002 . 1 . . . . 55 ASN HA . 6962 1 673 . 1 1 55 55 ASN HB2 H 1 2.651 0.004 . 2 . . . . 55 ASN HB2 . 6962 1 674 . 1 1 55 55 ASN HB3 H 1 2.484 0.001 . 2 . . . . 55 ASN HB3 . 6962 1 675 . 1 1 55 55 ASN HD21 H 1 7.664 0.005 . 2 . . . . 55 ASN HD21 . 6962 1 676 . 1 1 55 55 ASN HD22 H 1 6.884 0.005 . 2 . . . . 55 ASN HD22 . 6962 1 677 . 1 1 55 55 ASN C C 13 173.730 0.100 . 1 . . . . 55 ASN C . 6962 1 678 . 1 1 55 55 ASN CA C 13 52.769 0.021 . 1 . . . . 55 ASN CA . 6962 1 679 . 1 1 55 55 ASN CB C 13 41.270 0.050 . 1 . . . . 55 ASN CB . 6962 1 680 . 1 1 55 55 ASN N N 15 118.036 0.046 . 1 . . . . 55 ASN N . 6962 1 681 . 1 1 55 55 ASN ND2 N 15 113.299 0.100 . 1 . . . . 55 ASN ND2 . 6962 1 682 . 1 1 56 56 VAL H H 1 9.137 0.027 . 1 . . . . 56 VAL H . 6962 1 683 . 1 1 56 56 VAL HA H 1 4.033 0.001 . 1 . . . . 56 VAL HA . 6962 1 684 . 1 1 56 56 VAL HB H 1 1.856 0.001 . 1 . . . . 56 VAL HB . 6962 1 685 . 1 1 56 56 VAL HG11 H 1 0.739 0.001 . 2 . . . . 56 VAL QG1 . 6962 1 686 . 1 1 56 56 VAL HG12 H 1 0.739 0.001 . 2 . . . . 56 VAL QG1 . 6962 1 687 . 1 1 56 56 VAL HG13 H 1 0.739 0.001 . 2 . . . . 56 VAL QG1 . 6962 1 688 . 1 1 56 56 VAL HG21 H 1 0.739 0.001 . 2 . . . . 56 VAL QG2 . 6962 1 689 . 1 1 56 56 VAL HG22 H 1 0.739 0.001 . 2 . . . . 56 VAL QG2 . 6962 1 690 . 1 1 56 56 VAL HG23 H 1 0.739 0.001 . 2 . . . . 56 VAL QG2 . 6962 1 691 . 1 1 56 56 VAL C C 13 174.377 0.100 . 1 . . . . 56 VAL C . 6962 1 692 . 1 1 56 56 VAL CA C 13 60.860 0.067 . 1 . . . . 56 VAL CA . 6962 1 693 . 1 1 56 56 VAL CB C 13 33.197 0.035 . 1 . . . . 56 VAL CB . 6962 1 694 . 1 1 56 56 VAL CG1 C 13 21.119 0.032 . 1 . . . . 56 VAL CG1 . 6962 1 695 . 1 1 56 56 VAL N N 15 123.621 0.096 . 1 . . . . 56 VAL N . 6962 1 696 . 1 1 57 57 ASP H H 1 8.432 0.008 . 1 . . . . 57 ASP H . 6962 1 697 . 1 1 57 57 ASP HA H 1 4.570 0.002 . 1 . . . . 57 ASP HA . 6962 1 698 . 1 1 57 57 ASP HB2 H 1 2.815 0.002 . 2 . . . . 57 ASP HB2 . 6962 1 699 . 1 1 57 57 ASP HB3 H 1 2.601 0.002 . 2 . . . . 57 ASP HB3 . 6962 1 700 . 1 1 57 57 ASP C C 13 176.998 0.100 . 1 . . . . 57 ASP C . 6962 1 701 . 1 1 57 57 ASP CA C 13 53.938 0.018 . 1 . . . . 57 ASP CA . 6962 1 702 . 1 1 57 57 ASP CB C 13 41.294 0.068 . 1 . . . . 57 ASP CB . 6962 1 703 . 1 1 57 57 ASP N N 15 126.555 0.078 . 1 . . . . 57 ASP N . 6962 1 704 . 1 1 58 58 GLU H H 1 8.986 0.001 . 1 . . . . 58 GLU H . 6962 1 705 . 1 1 58 58 GLU HA H 1 3.863 0.001 . 1 . . . . 58 GLU HA . 6962 1 706 . 1 1 58 58 GLU HB2 H 1 2.050 0.001 . 1 . . . . 58 GLU HB2 . 6962 1 707 . 1 1 58 58 GLU HB3 H 1 2.050 0.001 . 1 . . . . 58 GLU HB3 . 6962 1 708 . 1 1 58 58 GLU HG2 H 1 2.350 0.005 . 2 . . . . 58 GLU HG2 . 6962 1 709 . 1 1 58 58 GLU HG3 H 1 2.301 0.005 . 2 . . . . 58 GLU HG3 . 6962 1 710 . 1 1 58 58 GLU C C 13 177.583 0.100 . 1 . . . . 58 GLU C . 6962 1 711 . 1 1 58 58 GLU CA C 13 59.382 0.051 . 1 . . . . 58 GLU CA . 6962 1 712 . 1 1 58 58 GLU CB C 13 29.282 0.012 . 1 . . . . 58 GLU CB . 6962 1 713 . 1 1 58 58 GLU CG C 13 35.785 0.001 . 1 . . . . 58 GLU CG . 6962 1 714 . 1 1 58 58 GLU N N 15 124.382 0.063 . 1 . . . . 58 GLU N . 6962 1 715 . 1 1 59 59 ASP H H 1 8.454 0.002 . 1 . . . . 59 ASP H . 6962 1 716 . 1 1 59 59 ASP HA H 1 4.427 0.002 . 1 . . . . 59 ASP HA . 6962 1 717 . 1 1 59 59 ASP HB2 H 1 2.691 0.006 . 1 . . . . 59 ASP HB2 . 6962 1 718 . 1 1 59 59 ASP HB3 H 1 2.691 0.006 . 1 . . . . 59 ASP HB3 . 6962 1 719 . 1 1 59 59 ASP CA C 13 56.078 0.007 . 1 . . . . 59 ASP CA . 6962 1 720 . 1 1 59 59 ASP CB C 13 40.085 0.035 . 1 . . . . 59 ASP CB . 6962 1 721 . 1 1 59 59 ASP N N 15 117.497 0.020 . 1 . . . . 59 ASP N . 6962 1 722 . 1 1 60 60 LYS H H 1 7.680 0.004 . 1 . . . . 60 LYS H . 6962 1 723 . 1 1 60 60 LYS HA H 1 4.265 0.004 . 1 . . . . 60 LYS HA . 6962 1 724 . 1 1 60 60 LYS HB2 H 1 1.846 0.003 . 1 . . . . 60 LYS HB2 . 6962 1 725 . 1 1 60 60 LYS HB3 H 1 1.846 0.003 . 1 . . . . 60 LYS HB3 . 6962 1 726 . 1 1 60 60 LYS HG2 H 1 1.462 0.007 . 1 . . . . 60 LYS HG2 . 6962 1 727 . 1 1 60 60 LYS HG3 H 1 1.462 0.007 . 1 . . . . 60 LYS HG3 . 6962 1 728 . 1 1 60 60 LYS HD2 H 1 1.687 0.005 . 1 . . . . 60 LYS HD2 . 6962 1 729 . 1 1 60 60 LYS HD3 H 1 1.687 0.005 . 1 . . . . 60 LYS HD3 . 6962 1 730 . 1 1 60 60 LYS HE2 H 1 3.004 0.005 . 1 . . . . 60 LYS HE2 . 6962 1 731 . 1 1 60 60 LYS HE3 H 1 3.004 0.005 . 1 . . . . 60 LYS HE3 . 6962 1 732 . 1 1 60 60 LYS C C 13 177.962 0.100 . 1 . . . . 60 LYS C . 6962 1 733 . 1 1 60 60 LYS CA C 13 56.610 0.031 . 1 . . . . 60 LYS CA . 6962 1 734 . 1 1 60 60 LYS CB C 13 32.444 0.071 . 1 . . . . 60 LYS CB . 6962 1 735 . 1 1 60 60 LYS CG C 13 25.015 0.010 . 1 . . . . 60 LYS CG . 6962 1 736 . 1 1 60 60 LYS CD C 13 28.684 0.030 . 1 . . . . 60 LYS CD . 6962 1 737 . 1 1 60 60 LYS CE C 13 42.133 0.100 . 1 . . . . 60 LYS CE . 6962 1 738 . 1 1 60 60 LYS N N 15 119.049 0.027 . 1 . . . . 60 LYS N . 6962 1 739 . 1 1 61 61 ALA H H 1 7.866 0.002 . 1 . . . . 61 ALA H . 6962 1 740 . 1 1 61 61 ALA HA H 1 4.043 0.002 . 1 . . . . 61 ALA HA . 6962 1 741 . 1 1 61 61 ALA HB1 H 1 1.275 0.001 . 1 . . . . 61 ALA QB . 6962 1 742 . 1 1 61 61 ALA HB2 H 1 1.275 0.001 . 1 . . . . 61 ALA QB . 6962 1 743 . 1 1 61 61 ALA HB3 H 1 1.275 0.001 . 1 . . . . 61 ALA QB . 6962 1 744 . 1 1 61 61 ALA C C 13 177.543 0.100 . 1 . . . . 61 ALA C . 6962 1 745 . 1 1 61 61 ALA CA C 13 53.607 0.037 . 1 . . . . 61 ALA CA . 6962 1 746 . 1 1 61 61 ALA CB C 13 18.644 0.031 . 1 . . . . 61 ALA CB . 6962 1 747 . 1 1 61 61 ALA N N 15 121.004 0.034 . 1 . . . . 61 ALA N . 6962 1 748 . 1 1 62 62 GLN H H 1 7.520 0.005 . 1 . . . . 62 GLN H . 6962 1 749 . 1 1 62 62 GLN HA H 1 4.113 0.002 . 1 . . . . 62 GLN HA . 6962 1 750 . 1 1 62 62 GLN HB2 H 1 2.077 0.007 . 1 . . . . 62 GLN HB2 . 6962 1 751 . 1 1 62 62 GLN HB3 H 1 2.077 0.007 . 1 . . . . 62 GLN HB3 . 6962 1 752 . 1 1 62 62 GLN HG2 H 1 2.432 0.001 . 1 . . . . 62 GLN HG2 . 6962 1 753 . 1 1 62 62 GLN HG3 H 1 2.432 0.001 . 1 . . . . 62 GLN HG3 . 6962 1 754 . 1 1 62 62 GLN HE21 H 1 7.625 0.005 . 1 . . . . 62 GLN HE21 . 6962 1 755 . 1 1 62 62 GLN HE22 H 1 6.874 0.005 . 1 . . . . 62 GLN HE22 . 6962 1 756 . 1 1 62 62 GLN C C 13 175.938 0.100 . 1 . . . . 62 GLN C . 6962 1 757 . 1 1 62 62 GLN CA C 13 57.159 0.034 . 1 . . . . 62 GLN CA . 6962 1 758 . 1 1 62 62 GLN CB C 13 28.851 0.033 . 1 . . . . 62 GLN CB . 6962 1 759 . 1 1 62 62 GLN CG C 13 33.534 0.020 . 1 . . . . 62 GLN CG . 6962 1 760 . 1 1 62 62 GLN N N 15 113.638 0.031 . 1 . . . . 62 GLN N . 6962 1 761 . 1 1 62 62 GLN NE2 N 15 112.471 0.100 . 1 . . . . 62 GLN NE2 . 6962 1 762 . 1 1 63 63 ASP H H 1 7.844 0.007 . 1 . . . . 63 ASP H . 6962 1 763 . 1 1 63 63 ASP HA H 1 4.686 0.002 . 1 . . . . 63 ASP HA . 6962 1 764 . 1 1 63 63 ASP HB2 H 1 2.868 0.002 . 2 . . . . 63 ASP HB2 . 6962 1 765 . 1 1 63 63 ASP HB3 H 1 2.599 0.002 . 2 . . . . 63 ASP HB3 . 6962 1 766 . 1 1 63 63 ASP C C 13 175.494 0.100 . 1 . . . . 63 ASP C . 6962 1 767 . 1 1 63 63 ASP CA C 13 54.264 0.052 . 1 . . . . 63 ASP CA . 6962 1 768 . 1 1 63 63 ASP CB C 13 40.835 0.049 . 1 . . . . 63 ASP CB . 6962 1 769 . 1 1 63 63 ASP N N 15 117.488 0.022 . 1 . . . . 63 ASP N . 6962 1 770 . 1 1 64 64 ILE H H 1 7.582 0.004 . 1 . . . . 64 ILE H . 6962 1 771 . 1 1 64 64 ILE HA H 1 4.035 0.002 . 1 . . . . 64 ILE HA . 6962 1 772 . 1 1 64 64 ILE HB H 1 2.042 0.001 . 1 . . . . 64 ILE HB . 6962 1 773 . 1 1 64 64 ILE HG12 H 1 1.553 0.004 . 1 . . . . 64 ILE HG12 . 6962 1 774 . 1 1 64 64 ILE HG13 H 1 1.139 0.004 . 1 . . . . 64 ILE HG13 . 6962 1 775 . 1 1 64 64 ILE HG21 H 1 0.959 0.001 . 1 . . . . 64 ILE QG2 . 6962 1 776 . 1 1 64 64 ILE HG22 H 1 0.959 0.001 . 1 . . . . 64 ILE QG2 . 6962 1 777 . 1 1 64 64 ILE HG23 H 1 0.959 0.001 . 1 . . . . 64 ILE QG2 . 6962 1 778 . 1 1 64 64 ILE HD11 H 1 0.787 0.004 . 1 . . . . 64 ILE QD1 . 6962 1 779 . 1 1 64 64 ILE HD12 H 1 0.787 0.004 . 1 . . . . 64 ILE QD1 . 6962 1 780 . 1 1 64 64 ILE HD13 H 1 0.787 0.004 . 1 . . . . 64 ILE QD1 . 6962 1 781 . 1 1 64 64 ILE C C 13 175.142 0.100 . 1 . . . . 64 ILE C . 6962 1 782 . 1 1 64 64 ILE CA C 13 61.078 0.053 . 1 . . . . 64 ILE CA . 6962 1 783 . 1 1 64 64 ILE CB C 13 37.156 0.072 . 1 . . . . 64 ILE CB . 6962 1 784 . 1 1 64 64 ILE CG1 C 13 27.187 0.055 . 1 . . . . 64 ILE CG1 . 6962 1 785 . 1 1 64 64 ILE CG2 C 13 18.560 0.020 . 1 . . . . 64 ILE CG2 . 6962 1 786 . 1 1 64 64 ILE CD1 C 13 13.325 0.032 . 1 . . . . 64 ILE CD1 . 6962 1 787 . 1 1 64 64 ILE N N 15 121.881 0.037 . 1 . . . . 64 ILE N . 6962 1 788 . 1 1 65 65 SER H H 1 8.989 0.007 . 1 . . . . 65 SER H . 6962 1 789 . 1 1 65 65 SER HA H 1 4.966 0.005 . 1 . . . . 65 SER HA . 6962 1 790 . 1 1 65 65 SER HB2 H 1 4.110 0.002 . 2 . . . . 65 SER HB2 . 6962 1 791 . 1 1 65 65 SER HB3 H 1 4.020 0.002 . 2 . . . . 65 SER HB3 . 6962 1 792 . 1 1 65 65 SER C C 13 176.162 0.100 . 1 . . . . 65 SER C . 6962 1 793 . 1 1 65 65 SER CA C 13 59.723 0.047 . 1 . . . . 65 SER CA . 6962 1 794 . 1 1 65 65 SER CB C 13 65.273 0.081 . 1 . . . . 65 SER CB . 6962 1 795 . 1 1 65 65 SER N N 15 119.809 0.025 . 1 . . . . 65 SER N . 6962 1 796 . 1 1 66 66 THR H H 1 7.807 0.010 . 1 . . . . 66 THR H . 6962 1 797 . 1 1 66 66 THR HA H 1 5.343 0.005 . 1 . . . . 66 THR HA . 6962 1 798 . 1 1 66 66 THR HB H 1 4.490 0.005 . 1 . . . . 66 THR HB . 6962 1 799 . 1 1 66 66 THR HG1 H 1 5.819 0.005 . 1 . . . . 66 THR HG1 . 6962 1 800 . 1 1 66 66 THR HG21 H 1 1.092 0.001 . 1 . . . . 66 THR QG2 . 6962 1 801 . 1 1 66 66 THR HG22 H 1 1.092 0.001 . 1 . . . . 66 THR QG2 . 6962 1 802 . 1 1 66 66 THR HG23 H 1 1.092 0.001 . 1 . . . . 66 THR QG2 . 6962 1 803 . 1 1 66 66 THR C C 13 175.211 0.100 . 1 . . . . 66 THR C . 6962 1 804 . 1 1 66 66 THR CA C 13 58.807 0.028 . 1 . . . . 66 THR CA . 6962 1 805 . 1 1 66 66 THR CB C 13 73.329 0.052 . 1 . . . . 66 THR CB . 6962 1 806 . 1 1 66 66 THR CG2 C 13 21.746 0.014 . 1 . . . . 66 THR CG2 . 6962 1 807 . 1 1 66 66 THR N N 15 110.789 0.072 . 1 . . . . 66 THR N . 6962 1 808 . 1 1 67 67 ILE H H 1 7.576 0.002 . 1 . . . . 67 ILE H . 6962 1 809 . 1 1 67 67 ILE HA H 1 3.495 0.003 . 1 . . . . 67 ILE HA . 6962 1 810 . 1 1 67 67 ILE HB H 1 2.223 0.001 . 1 . . . . 67 ILE HB . 6962 1 811 . 1 1 67 67 ILE HG12 H 1 1.253 0.001 . 1 . . . . 67 ILE HG12 . 6962 1 812 . 1 1 67 67 ILE HG13 H 1 1.031 0.001 . 1 . . . . 67 ILE HG13 . 6962 1 813 . 1 1 67 67 ILE HG21 H 1 0.740 0.003 . 1 . . . . 67 ILE QG2 . 6962 1 814 . 1 1 67 67 ILE HG22 H 1 0.740 0.003 . 1 . . . . 67 ILE QG2 . 6962 1 815 . 1 1 67 67 ILE HG23 H 1 0.740 0.003 . 1 . . . . 67 ILE QG2 . 6962 1 816 . 1 1 67 67 ILE HD11 H 1 0.366 0.001 . 1 . . . . 67 ILE QD1 . 6962 1 817 . 1 1 67 67 ILE HD12 H 1 0.366 0.001 . 1 . . . . 67 ILE QD1 . 6962 1 818 . 1 1 67 67 ILE HD13 H 1 0.366 0.001 . 1 . . . . 67 ILE QD1 . 6962 1 819 . 1 1 67 67 ILE C C 13 177.901 0.100 . 1 . . . . 67 ILE C . 6962 1 820 . 1 1 67 67 ILE CA C 13 64.027 0.058 . 1 . . . . 67 ILE CA . 6962 1 821 . 1 1 67 67 ILE CB C 13 35.603 0.019 . 1 . . . . 67 ILE CB . 6962 1 822 . 1 1 67 67 ILE CG1 C 13 28.307 0.021 . 1 . . . . 67 ILE CG1 . 6962 1 823 . 1 1 67 67 ILE CG2 C 13 17.384 0.026 . 1 . . . . 67 ILE CG2 . 6962 1 824 . 1 1 67 67 ILE CD1 C 13 10.903 0.045 . 1 . . . . 67 ILE CD1 . 6962 1 825 . 1 1 67 67 ILE N N 15 121.184 0.016 . 1 . . . . 67 ILE N . 6962 1 826 . 1 1 68 68 GLN H H 1 9.179 0.001 . 1 . . . . 68 GLN H . 6962 1 827 . 1 1 68 68 GLN HA H 1 3.674 0.001 . 1 . . . . 68 GLN HA . 6962 1 828 . 1 1 68 68 GLN HB2 H 1 1.925 0.007 . 1 . . . . 68 GLN HB2 . 6962 1 829 . 1 1 68 68 GLN HB3 H 1 2.246 0.001 . 1 . . . . 68 GLN HB3 . 6962 1 830 . 1 1 68 68 GLN HG2 H 1 2.107 0.001 . 1 . . . . 68 GLN HG2 . 6962 1 831 . 1 1 68 68 GLN HG3 H 1 2.345 0.002 . 1 . . . . 68 GLN HG3 . 6962 1 832 . 1 1 68 68 GLN HE21 H 1 6.909 0.005 . 1 . . . . 68 GLN HE21 . 6962 1 833 . 1 1 68 68 GLN HE22 H 1 7.689 0.005 . 1 . . . . 68 GLN HE22 . 6962 1 834 . 1 1 68 68 GLN C C 13 176.955 0.100 . 1 . . . . 68 GLN C . 6962 1 835 . 1 1 68 68 GLN CA C 13 59.423 0.039 . 1 . . . . 68 GLN CA . 6962 1 836 . 1 1 68 68 GLN CB C 13 28.859 0.012 . 1 . . . . 68 GLN CB . 6962 1 837 . 1 1 68 68 GLN CG C 13 33.221 0.047 . 1 . . . . 68 GLN CG . 6962 1 838 . 1 1 68 68 GLN N N 15 119.020 0.021 . 1 . . . . 68 GLN N . 6962 1 839 . 1 1 68 68 GLN NE2 N 15 113.033 0.002 . 1 . . . . 68 GLN NE2 . 6962 1 840 . 1 1 69 69 GLN H H 1 7.903 0.002 . 1 . . . . 69 GLN H . 6962 1 841 . 1 1 69 69 GLN HA H 1 4.232 0.002 . 1 . . . . 69 GLN HA . 6962 1 842 . 1 1 69 69 GLN HB2 H 1 2.444 0.002 . 1 . . . . 69 GLN HB2 . 6962 1 843 . 1 1 69 69 GLN HB3 H 1 2.119 0.002 . 1 . . . . 69 GLN HB3 . 6962 1 844 . 1 1 69 69 GLN HG2 H 1 2.526 0.004 . 1 . . . . 69 GLN HG2 . 6962 1 845 . 1 1 69 69 GLN HG3 H 1 2.526 0.004 . 1 . . . . 69 GLN HG3 . 6962 1 846 . 1 1 69 69 GLN HE21 H 1 7.037 0.005 . 2 . . . . 69 GLN HE21 . 6962 1 847 . 1 1 69 69 GLN HE22 H 1 7.543 0.005 . 2 . . . . 69 GLN HE22 . 6962 1 848 . 1 1 69 69 GLN C C 13 179.608 0.100 . 1 . . . . 69 GLN C . 6962 1 849 . 1 1 69 69 GLN CA C 13 58.484 0.024 . 1 . . . . 69 GLN CA . 6962 1 850 . 1 1 69 69 GLN CB C 13 29.044 0.080 . 1 . . . . 69 GLN CB . 6962 1 851 . 1 1 69 69 GLN CG C 13 34.134 0.018 . 1 . . . . 69 GLN CG . 6962 1 852 . 1 1 69 69 GLN N N 15 117.216 0.034 . 1 . . . . 69 GLN N . 6962 1 853 . 1 1 69 69 GLN NE2 N 15 111.007 0.017 . 1 . . . . 69 GLN NE2 . 6962 1 854 . 1 1 70 70 ALA H H 1 8.189 0.002 . 1 . . . . 70 ALA H . 6962 1 855 . 1 1 70 70 ALA HA H 1 3.948 0.002 . 1 . . . . 70 ALA HA . 6962 1 856 . 1 1 70 70 ALA HB1 H 1 1.636 0.001 . 1 . . . . 70 ALA QB . 6962 1 857 . 1 1 70 70 ALA HB2 H 1 1.636 0.001 . 1 . . . . 70 ALA QB . 6962 1 858 . 1 1 70 70 ALA HB3 H 1 1.636 0.001 . 1 . . . . 70 ALA QB . 6962 1 859 . 1 1 70 70 ALA C C 13 178.094 0.100 . 1 . . . . 70 ALA C . 6962 1 860 . 1 1 70 70 ALA CA C 13 55.377 0.040 . 1 . . . . 70 ALA CA . 6962 1 861 . 1 1 70 70 ALA CB C 13 18.446 0.042 . 1 . . . . 70 ALA CB . 6962 1 862 . 1 1 70 70 ALA N N 15 121.291 0.023 . 1 . . . . 70 ALA N . 6962 1 863 . 1 1 71 71 ALA H H 1 8.644 0.001 . 1 . . . . 71 ALA H . 6962 1 864 . 1 1 71 71 ALA HA H 1 3.747 0.002 . 1 . . . . 71 ALA HA . 6962 1 865 . 1 1 71 71 ALA HB1 H 1 1.227 0.005 . 1 . . . . 71 ALA QB . 6962 1 866 . 1 1 71 71 ALA HB2 H 1 1.227 0.005 . 1 . . . . 71 ALA QB . 6962 1 867 . 1 1 71 71 ALA HB3 H 1 1.227 0.005 . 1 . . . . 71 ALA QB . 6962 1 868 . 1 1 71 71 ALA C C 13 178.282 0.100 . 1 . . . . 71 ALA C . 6962 1 869 . 1 1 71 71 ALA CA C 13 55.127 0.060 . 1 . . . . 71 ALA CA . 6962 1 870 . 1 1 71 71 ALA CB C 13 19.251 0.031 . 1 . . . . 71 ALA CB . 6962 1 871 . 1 1 71 71 ALA N N 15 119.063 0.033 . 1 . . . . 71 ALA N . 6962 1 872 . 1 1 72 72 ASP H H 1 8.612 0.003 . 1 . . . . 72 ASP H . 6962 1 873 . 1 1 72 72 ASP HA H 1 4.501 0.002 . 1 . . . . 72 ASP HA . 6962 1 874 . 1 1 72 72 ASP HB2 H 1 2.760 0.001 . 2 . . . . 72 ASP HB2 . 6962 1 875 . 1 1 72 72 ASP HB3 H 1 2.647 0.001 . 2 . . . . 72 ASP HB3 . 6962 1 876 . 1 1 72 72 ASP C C 13 179.909 0.100 . 1 . . . . 72 ASP C . 6962 1 877 . 1 1 72 72 ASP CA C 13 57.963 0.015 . 1 . . . . 72 ASP CA . 6962 1 878 . 1 1 72 72 ASP CB C 13 39.951 0.039 . 1 . . . . 72 ASP CB . 6962 1 879 . 1 1 72 72 ASP N N 15 118.639 0.047 . 1 . . . . 72 ASP N . 6962 1 880 . 1 1 73 73 VAL H H 1 8.088 0.003 . 1 . . . . 73 VAL H . 6962 1 881 . 1 1 73 73 VAL HA H 1 3.711 0.004 . 1 . . . . 73 VAL HA . 6962 1 882 . 1 1 73 73 VAL HB H 1 2.226 0.001 . 1 . . . . 73 VAL HB . 6962 1 883 . 1 1 73 73 VAL HG11 H 1 1.097 0.005 . 2 . . . . 73 VAL QG1 . 6962 1 884 . 1 1 73 73 VAL HG12 H 1 1.097 0.005 . 2 . . . . 73 VAL QG1 . 6962 1 885 . 1 1 73 73 VAL HG13 H 1 1.097 0.005 . 2 . . . . 73 VAL QG1 . 6962 1 886 . 1 1 73 73 VAL HG21 H 1 0.853 0.005 . 2 . . . . 73 VAL QG2 . 6962 1 887 . 1 1 73 73 VAL HG22 H 1 0.853 0.005 . 2 . . . . 73 VAL QG2 . 6962 1 888 . 1 1 73 73 VAL HG23 H 1 0.853 0.005 . 2 . . . . 73 VAL QG2 . 6962 1 889 . 1 1 73 73 VAL C C 13 179.311 0.100 . 1 . . . . 73 VAL C . 6962 1 890 . 1 1 73 73 VAL CA C 13 66.485 0.063 . 1 . . . . 73 VAL CA . 6962 1 891 . 1 1 73 73 VAL CB C 13 31.418 0.023 . 1 . . . . 73 VAL CB . 6962 1 892 . 1 1 73 73 VAL CG1 C 13 23.599 0.030 . 1 . . . . 73 VAL CG1 . 6962 1 893 . 1 1 73 73 VAL CG2 C 13 21.159 0.033 . 1 . . . . 73 VAL CG2 . 6962 1 894 . 1 1 73 73 VAL N N 15 123.138 0.011 . 1 . . . . 73 VAL N . 6962 1 895 . 1 1 74 74 ILE H H 1 8.144 0.001 . 1 . . . . 74 ILE H . 6962 1 896 . 1 1 74 74 ILE HA H 1 3.205 0.002 . 1 . . . . 74 ILE HA . 6962 1 897 . 1 1 74 74 ILE HB H 1 1.597 0.004 . 1 . . . . 74 ILE HB . 6962 1 898 . 1 1 74 74 ILE HG12 H 1 0.606 0.003 . 2 . . . . 74 ILE HG12 . 6962 1 899 . 1 1 74 74 ILE HG13 H 1 1.536 0.001 . 2 . . . . 74 ILE HG13 . 6962 1 900 . 1 1 74 74 ILE HG21 H 1 -0.210 0.001 . 1 . . . . 74 ILE QG2 . 6962 1 901 . 1 1 74 74 ILE HG22 H 1 -0.210 0.001 . 1 . . . . 74 ILE QG2 . 6962 1 902 . 1 1 74 74 ILE HG23 H 1 -0.210 0.001 . 1 . . . . 74 ILE QG2 . 6962 1 903 . 1 1 74 74 ILE HD11 H 1 0.470 0.001 . 1 . . . . 74 ILE QD1 . 6962 1 904 . 1 1 74 74 ILE HD12 H 1 0.470 0.001 . 1 . . . . 74 ILE QD1 . 6962 1 905 . 1 1 74 74 ILE HD13 H 1 0.470 0.001 . 1 . . . . 74 ILE QD1 . 6962 1 906 . 1 1 74 74 ILE C C 13 177.319 0.100 . 1 . . . . 74 ILE C . 6962 1 907 . 1 1 74 74 ILE CA C 13 65.571 0.065 . 1 . . . . 74 ILE CA . 6962 1 908 . 1 1 74 74 ILE CB C 13 37.571 0.036 . 1 . . . . 74 ILE CB . 6962 1 909 . 1 1 74 74 ILE CG1 C 13 29.394 0.019 . 1 . . . . 74 ILE CG1 . 6962 1 910 . 1 1 74 74 ILE CG2 C 13 15.480 0.010 . 1 . . . . 74 ILE CG2 . 6962 1 911 . 1 1 74 74 ILE CD1 C 13 14.976 0.006 . 1 . . . . 74 ILE CD1 . 6962 1 912 . 1 1 74 74 ILE N N 15 121.158 0.036 . 1 . . . . 74 ILE N . 6962 1 913 . 1 1 75 75 GLU H H 1 8.351 0.002 . 1 . . . . 75 GLU H . 6962 1 914 . 1 1 75 75 GLU HA H 1 3.833 0.002 . 1 . . . . 75 GLU HA . 6962 1 915 . 1 1 75 75 GLU HB2 H 1 2.102 0.007 . 1 . . . . 75 GLU HB2 . 6962 1 916 . 1 1 75 75 GLU HB3 H 1 2.102 0.007 . 1 . . . . 75 GLU HB3 . 6962 1 917 . 1 1 75 75 GLU HG2 H 1 2.752 0.004 . 1 . . . . 75 GLU HG2 . 6962 1 918 . 1 1 75 75 GLU HG3 H 1 2.243 0.004 . 1 . . . . 75 GLU HG3 . 6962 1 919 . 1 1 75 75 GLU C C 13 180.028 0.100 . 1 . . . . 75 GLU C . 6962 1 920 . 1 1 75 75 GLU CA C 13 60.375 0.047 . 1 . . . . 75 GLU CA . 6962 1 921 . 1 1 75 75 GLU CB C 13 28.972 0.018 . 1 . . . . 75 GLU CB . 6962 1 922 . 1 1 75 75 GLU CG C 13 37.391 0.034 . 1 . . . . 75 GLU CG . 6962 1 923 . 1 1 75 75 GLU N N 15 117.342 0.022 . 1 . . . . 75 GLU N . 6962 1 924 . 1 1 76 76 GLY H H 1 8.047 0.001 . 1 . . . . 76 GLY H . 6962 1 925 . 1 1 76 76 GLY HA2 H 1 3.943 0.002 . 1 . . . . 76 GLY HA2 . 6962 1 926 . 1 1 76 76 GLY HA3 H 1 3.943 0.002 . 1 . . . . 76 GLY HA3 . 6962 1 927 . 1 1 76 76 GLY CA C 13 47.066 0.011 . 1 . . . . 76 GLY CA . 6962 1 928 . 1 1 76 76 GLY N N 15 106.500 0.027 . 1 . . . . 76 GLY N . 6962 1 929 . 1 1 77 77 LEU H H 1 7.838 0.002 . 1 . . . . 77 LEU H . 6962 1 930 . 1 1 77 77 LEU HA H 1 4.235 0.004 . 1 . . . . 77 LEU HA . 6962 1 931 . 1 1 77 77 LEU HB2 H 1 1.383 0.004 . 1 . . . . 77 LEU HB2 . 6962 1 932 . 1 1 77 77 LEU HB3 H 1 1.984 0.009 . 1 . . . . 77 LEU HB3 . 6962 1 933 . 1 1 77 77 LEU HG H 1 1.836 0.004 . 1 . . . . 77 LEU HG . 6962 1 934 . 1 1 77 77 LEU HD11 H 1 0.823 0.003 . 1 . . . . 77 LEU QD1 . 6962 1 935 . 1 1 77 77 LEU HD12 H 1 0.823 0.003 . 1 . . . . 77 LEU QD1 . 6962 1 936 . 1 1 77 77 LEU HD13 H 1 0.823 0.003 . 1 . . . . 77 LEU QD1 . 6962 1 937 . 1 1 77 77 LEU HD21 H 1 0.962 0.004 . 1 . . . . 77 LEU QD2 . 6962 1 938 . 1 1 77 77 LEU HD22 H 1 0.962 0.004 . 1 . . . . 77 LEU QD2 . 6962 1 939 . 1 1 77 77 LEU HD23 H 1 0.962 0.004 . 1 . . . . 77 LEU QD2 . 6962 1 940 . 1 1 77 77 LEU C C 13 180.321 0.100 . 1 . . . . 77 LEU C . 6962 1 941 . 1 1 77 77 LEU CA C 13 57.212 0.045 . 1 . . . . 77 LEU CA . 6962 1 942 . 1 1 77 77 LEU CB C 13 42.113 0.045 . 1 . . . . 77 LEU CB . 6962 1 943 . 1 1 77 77 LEU CG C 13 27.025 0.025 . 1 . . . . 77 LEU CG . 6962 1 944 . 1 1 77 77 LEU CD1 C 13 27.070 0.019 . 1 . . . . 77 LEU CD1 . 6962 1 945 . 1 1 77 77 LEU CD2 C 13 22.487 0.051 . 1 . . . . 77 LEU CD2 . 6962 1 946 . 1 1 77 77 LEU N N 15 122.296 0.042 . 1 . . . . 77 LEU N . 6962 1 947 . 1 1 78 78 LEU H H 1 8.306 0.005 . 1 . . . . 78 LEU H . 6962 1 948 . 1 1 78 78 LEU HA H 1 4.088 0.003 . 1 . . . . 78 LEU HA . 6962 1 949 . 1 1 78 78 LEU HB2 H 1 1.955 0.007 . 1 . . . . 78 LEU HB2 . 6962 1 950 . 1 1 78 78 LEU HB3 H 1 1.544 0.008 . 1 . . . . 78 LEU HB3 . 6962 1 951 . 1 1 78 78 LEU HG H 1 1.796 0.004 . 1 . . . . 78 LEU HG . 6962 1 952 . 1 1 78 78 LEU HD11 H 1 0.942 0.003 . 2 . . . . 78 LEU QD1 . 6962 1 953 . 1 1 78 78 LEU HD12 H 1 0.942 0.003 . 2 . . . . 78 LEU QD1 . 6962 1 954 . 1 1 78 78 LEU HD13 H 1 0.942 0.003 . 2 . . . . 78 LEU QD1 . 6962 1 955 . 1 1 78 78 LEU HD21 H 1 1.032 0.001 . 2 . . . . 78 LEU QD2 . 6962 1 956 . 1 1 78 78 LEU HD22 H 1 1.032 0.001 . 2 . . . . 78 LEU QD2 . 6962 1 957 . 1 1 78 78 LEU HD23 H 1 1.032 0.001 . 2 . . . . 78 LEU QD2 . 6962 1 958 . 1 1 78 78 LEU C C 13 179.353 0.100 . 1 . . . . 78 LEU C . 6962 1 959 . 1 1 78 78 LEU CA C 13 57.099 0.037 . 1 . . . . 78 LEU CA . 6962 1 960 . 1 1 78 78 LEU CB C 13 42.247 0.046 . 1 . . . . 78 LEU CB . 6962 1 961 . 1 1 78 78 LEU CG C 13 26.448 0.100 . 1 . . . . 78 LEU CG . 6962 1 962 . 1 1 78 78 LEU CD1 C 13 26.148 0.011 . 1 . . . . 78 LEU CD1 . 6962 1 963 . 1 1 78 78 LEU CD2 C 13 23.288 0.020 . 1 . . . . 78 LEU CD2 . 6962 1 964 . 1 1 78 78 LEU N N 15 120.999 0.048 . 1 . . . . 78 LEU N . 6962 1 965 . 1 1 79 79 GLU H H 1 7.762 0.005 . 1 . . . . 79 GLU H . 6962 1 966 . 1 1 79 79 GLU HA H 1 4.165 0.001 . 1 . . . . 79 GLU HA . 6962 1 967 . 1 1 79 79 GLU HB2 H 1 2.146 0.001 . 1 . . . . 79 GLU HB2 . 6962 1 968 . 1 1 79 79 GLU HB3 H 1 2.146 0.001 . 1 . . . . 79 GLU HB3 . 6962 1 969 . 1 1 79 79 GLU HG2 H 1 2.355 0.001 . 2 . . . . 79 GLU HG2 . 6962 1 970 . 1 1 79 79 GLU HG3 H 1 2.488 0.005 . 2 . . . . 79 GLU HG3 . 6962 1 971 . 1 1 79 79 GLU C C 13 177.265 0.100 . 1 . . . . 79 GLU C . 6962 1 972 . 1 1 79 79 GLU CA C 13 57.863 0.031 . 1 . . . . 79 GLU CA . 6962 1 973 . 1 1 79 79 GLU CB C 13 29.781 0.016 . 1 . . . . 79 GLU CB . 6962 1 974 . 1 1 79 79 GLU CG C 13 36.146 0.101 . 1 . . . . 79 GLU CG . 6962 1 975 . 1 1 79 79 GLU N N 15 118.758 0.089 . 1 . . . . 79 GLU N . 6962 1 976 . 1 1 80 80 LYS H H 1 7.586 0.004 . 1 . . . . 80 LYS H . 6962 1 977 . 1 1 80 80 LYS HA H 1 4.317 0.005 . 1 . . . . 80 LYS HA . 6962 1 978 . 1 1 80 80 LYS HB2 H 1 1.994 0.005 . 2 . . . . 80 LYS HB2 . 6962 1 979 . 1 1 80 80 LYS HB3 H 1 1.855 0.005 . 2 . . . . 80 LYS HB3 . 6962 1 980 . 1 1 80 80 LYS HG2 H 1 1.534 0.005 . 1 . . . . 80 LYS HG2 . 6962 1 981 . 1 1 80 80 LYS HG3 H 1 1.534 0.005 . 1 . . . . 80 LYS HG3 . 6962 1 982 . 1 1 80 80 LYS HD2 H 1 1.719 0.005 . 1 . . . . 80 LYS HD2 . 6962 1 983 . 1 1 80 80 LYS HD3 H 1 1.719 0.005 . 1 . . . . 80 LYS HD3 . 6962 1 984 . 1 1 80 80 LYS HE2 H 1 3.028 0.005 . 1 . . . . 80 LYS HE2 . 6962 1 985 . 1 1 80 80 LYS HE3 H 1 3.028 0.005 . 1 . . . . 80 LYS HE3 . 6962 1 986 . 1 1 80 80 LYS CA C 13 56.370 0.020 . 1 . . . . 80 LYS CA . 6962 1 987 . 1 1 80 80 LYS CB C 13 32.716 0.015 . 1 . . . . 80 LYS CB . 6962 1 988 . 1 1 80 80 LYS CG C 13 24.766 0.100 . 1 . . . . 80 LYS CG . 6962 1 989 . 1 1 80 80 LYS CD C 13 29.359 0.100 . 1 . . . . 80 LYS CD . 6962 1 990 . 1 1 80 80 LYS CE C 13 42.112 0.100 . 1 . . . . 80 LYS CE . 6962 1 991 . 1 1 80 80 LYS N N 15 118.514 0.015 . 1 . . . . 80 LYS N . 6962 1 992 . 1 1 81 81 LYS H H 1 7.825 0.004 . 1 . . . . 81 LYS H . 6962 1 993 . 1 1 81 81 LYS HA H 1 4.323 0.006 . 1 . . . . 81 LYS HA . 6962 1 994 . 1 1 81 81 LYS HB2 H 1 1.953 0.005 . 2 . . . . 81 LYS HB2 . 6962 1 995 . 1 1 81 81 LYS HB3 H 1 1.842 0.005 . 2 . . . . 81 LYS HB3 . 6962 1 996 . 1 1 81 81 LYS HG2 H 1 1.567 0.008 . 1 . . . . 81 LYS HG2 . 6962 1 997 . 1 1 81 81 LYS HG3 H 1 1.567 0.008 . 1 . . . . 81 LYS HG3 . 6962 1 998 . 1 1 81 81 LYS HD2 H 1 1.740 0.009 . 1 . . . . 81 LYS HD2 . 6962 1 999 . 1 1 81 81 LYS HD3 H 1 1.740 0.009 . 1 . . . . 81 LYS HD3 . 6962 1 1000 . 1 1 81 81 LYS HE2 H 1 3.079 0.001 . 1 . . . . 81 LYS HE2 . 6962 1 1001 . 1 1 81 81 LYS HE3 H 1 3.079 0.001 . 1 . . . . 81 LYS HE3 . 6962 1 1002 . 1 1 81 81 LYS C C 13 175.442 0.100 . 1 . . . . 81 LYS C . 6962 1 1003 . 1 1 81 81 LYS CA C 13 56.586 0.061 . 1 . . . . 81 LYS CA . 6962 1 1004 . 1 1 81 81 LYS CB C 13 33.017 0.025 . 1 . . . . 81 LYS CB . 6962 1 1005 . 1 1 81 81 LYS CG C 13 24.719 0.027 . 1 . . . . 81 LYS CG . 6962 1 1006 . 1 1 81 81 LYS CD C 13 29.340 0.144 . 1 . . . . 81 LYS CD . 6962 1 1007 . 1 1 81 81 LYS CE C 13 42.167 0.100 . 1 . . . . 81 LYS CE . 6962 1 1008 . 1 1 81 81 LYS N N 15 121.918 0.012 . 1 . . . . 81 LYS N . 6962 1 1009 . 1 1 82 82 ALA H H 1 7.980 0.002 . 1 . . . . 82 ALA H . 6962 1 1010 . 1 1 82 82 ALA HA H 1 4.126 0.002 . 1 . . . . 82 ALA HA . 6962 1 1011 . 1 1 82 82 ALA HB1 H 1 1.376 0.005 . 1 . . . . 82 ALA QB . 6962 1 1012 . 1 1 82 82 ALA HB2 H 1 1.376 0.005 . 1 . . . . 82 ALA QB . 6962 1 1013 . 1 1 82 82 ALA HB3 H 1 1.376 0.005 . 1 . . . . 82 ALA QB . 6962 1 1014 . 1 1 82 82 ALA CA C 13 53.968 0.011 . 1 . . . . 82 ALA CA . 6962 1 1015 . 1 1 82 82 ALA CB C 13 20.029 0.016 . 1 . . . . 82 ALA CB . 6962 1 1016 . 1 1 82 82 ALA N N 15 131.189 0.021 . 1 . . . . 82 ALA N . 6962 1 1017 . 2 2 1 1 PNS 1H28 H 1 3.480 0.006 . 2 . . . . 98 PNS 1H28 . 6962 1 1018 . 2 2 1 1 PNS 2H28 H 1 3.759 0.006 . 2 . . . . 98 PNS 2H28 . 6962 1 1019 . 2 2 1 1 PNS 3H30 H 1 0.931 0.005 . 4 . . . . 98 PNS Q30 . 6962 1 1020 . 2 2 1 1 PNS 2H30 H 1 0.931 0.005 . 4 . . . . 98 PNS Q30 . 6962 1 1021 . 2 2 1 1 PNS 1H30 H 1 0.931 0.005 . 4 . . . . 98 PNS Q30 . 6962 1 1022 . 2 2 1 1 PNS 3H31 H 1 0.931 0.005 . 4 . . . . 98 PNS Q31 . 6962 1 1023 . 2 2 1 1 PNS 2H31 H 1 0.931 0.005 . 4 . . . . 98 PNS Q31 . 6962 1 1024 . 2 2 1 1 PNS 1H31 H 1 0.931 0.005 . 4 . . . . 98 PNS Q31 . 6962 1 1025 . 2 2 1 1 PNS H32 H 1 4.035 0.008 . 1 . . . . 98 PNS H32 . 6962 1 1026 . 2 2 1 1 PNS H36 H 1 8.168 0.005 . 1 . . . . 98 PNS H36 . 6962 1 1027 . 2 2 1 1 PNS 1H37 H 1 3.558 0.011 . 2 . . . . 98 PNS 1H37 . 6962 1 1028 . 2 2 1 1 PNS 2H37 H 1 3.469 0.011 . 2 . . . . 98 PNS 2H37 . 6962 1 1029 . 2 2 1 1 PNS 1H38 H 1 2.485 0.013 . 2 . . . . 98 PNS 1H38 . 6962 1 1030 . 2 2 1 1 PNS 2H38 H 1 2.485 0.013 . 2 . . . . 98 PNS 2H38 . 6962 1 1031 . 2 2 1 1 PNS H41 H 1 8.311 0.016 . 1 . . . . 98 PNS H41 . 6962 1 1032 . 2 2 1 1 PNS 1H42 H 1 3.233 0.010 . 2 . . . . 98 PNS 1H42 . 6962 1 1033 . 2 2 1 1 PNS 2H42 H 1 3.199 0.010 . 2 . . . . 98 PNS 2H42 . 6962 1 1034 . 2 2 1 1 PNS 1H43 H 1 2.834 0.013 . 2 . . . . 98 PNS 1H43 . 6962 1 1035 . 2 2 1 1 PNS 2H43 H 1 2.834 0.013 . 2 . . . . 98 PNS 2H43 . 6962 1 1036 . 3 3 1 1 DKA H21 H 1 2.303 0.005 . 9 . . . . 99 DKA 1H2 . 6962 1 1037 . 3 3 1 1 DKA H31 H 1 1.143 0.005 . 9 . . . . 99 DKA 1H3 . 6962 1 1038 . 3 3 1 1 DKA H41 H 1 1.007 0.005 . 9 . . . . 99 DKA 1H4 . 6962 1 1039 . 3 3 1 1 DKA H51 H 1 0.908 0.005 . 9 . . . . 99 DKA 1H5 . 6962 1 1040 . 3 3 1 1 DKA H61 H 1 0.841 0.005 . 9 . . . . 99 DKA 1H6 . 6962 1 1041 . 3 3 1 1 DKA H71 H 1 0.650 0.005 . 9 . . . . 99 DKA 1H7 . 6962 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 384 6962 1 1 385 6962 1 2 637 6962 1 2 638 6962 1 2 639 6962 1 2 640 6962 1 3 644 6962 1 3 645 6962 1 4 1019 6962 1 4 1020 6962 1 4 1021 6962 1 4 1022 6962 1 4 1023 6962 1 4 1024 6962 1 stop_ save_