data_25446 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25446 _Entry.Title ; solution Structure of KstB-PCP in kosinostatin biosynthesis ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-01-20 _Entry.Accession_date 2015-01-20 _Entry.Last_release_date 2016-01-19 _Entry.Original_release_date 2016-01-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Bin Zhao . . . 25446 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25446 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Ppant binnding domain' . 25446 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 25446 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 234 25446 '15N chemical shifts' 90 25446 '1H chemical shifts' 606 25446 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 . . 2016-01-19 . original BMRB . 25446 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MY5 'BMRB Entry Tracking System' 25446 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25446 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; 1H and 15N Assigned Chemical Shifts for KstB-PCP ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Bin Zhao . . . 25446 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25446 _Assembly.ID 1 _Assembly.Name 'KstB-PCP (holo)' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 KstB-PCP 1 $KstB-PCP A . yes native no no . . . 25446 1 2 PHOSPHOPANTETHEINE 2 $entity_PNS B . no native no no . . . 25446 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 covalent single . 1 . 1 SER 38 38 OG . 2 . 2 PNS 1 1 P24 . . . . . . . . . . 25446 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_KstB-PCP _Entity.Sf_category entity _Entity.Sf_framecode KstB-PCP _Entity.Entry_ID 25446 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name KstB-PCP _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MQHASVIAQFVVEEFLPDVA PADVDVDLDLVDNGVIDSLG LLKVIAWLEDRFGIAADDVE LSPEHFRSIRSIDAFVVGAT TPPVEAKLQ ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 89 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9699.999 _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 . MET . 25446 1 2 . GLN . 25446 1 3 . HIS . 25446 1 4 . ALA . 25446 1 5 . SER . 25446 1 6 . VAL . 25446 1 7 . ILE . 25446 1 8 . ALA . 25446 1 9 . GLN . 25446 1 10 . PHE . 25446 1 11 . VAL . 25446 1 12 . VAL . 25446 1 13 . GLU . 25446 1 14 . GLU . 25446 1 15 . PHE . 25446 1 16 . LEU . 25446 1 17 . PRO . 25446 1 18 . ASP . 25446 1 19 . VAL . 25446 1 20 . ALA . 25446 1 21 . PRO . 25446 1 22 . ALA . 25446 1 23 . ASP . 25446 1 24 . VAL . 25446 1 25 . ASP . 25446 1 26 . VAL . 25446 1 27 . ASP . 25446 1 28 . LEU . 25446 1 29 . ASP . 25446 1 30 . LEU . 25446 1 31 . VAL . 25446 1 32 . ASP . 25446 1 33 . ASN . 25446 1 34 . GLY . 25446 1 35 . VAL . 25446 1 36 . ILE . 25446 1 37 . ASP . 25446 1 38 . SER . 25446 1 39 . LEU . 25446 1 40 . GLY . 25446 1 41 . LEU . 25446 1 42 . LEU . 25446 1 43 . LYS . 25446 1 44 . VAL . 25446 1 45 . ILE . 25446 1 46 . ALA . 25446 1 47 . TRP . 25446 1 48 . LEU . 25446 1 49 . GLU . 25446 1 50 . ASP . 25446 1 51 . ARG . 25446 1 52 . PHE . 25446 1 53 . GLY . 25446 1 54 . ILE . 25446 1 55 . ALA . 25446 1 56 . ALA . 25446 1 57 . ASP . 25446 1 58 . ASP . 25446 1 59 . VAL . 25446 1 60 . GLU . 25446 1 61 . LEU . 25446 1 62 . SER . 25446 1 63 . PRO . 25446 1 64 . GLU . 25446 1 65 . HIS . 25446 1 66 . PHE . 25446 1 67 . ARG . 25446 1 68 . SER . 25446 1 69 . ILE . 25446 1 70 . ARG . 25446 1 71 . SER . 25446 1 72 . ILE . 25446 1 73 . ASP . 25446 1 74 . ALA . 25446 1 75 . PHE . 25446 1 76 . VAL . 25446 1 77 . VAL . 25446 1 78 . GLY . 25446 1 79 . ALA . 25446 1 80 . THR . 25446 1 81 . THR . 25446 1 82 . PRO . 25446 1 83 . PRO . 25446 1 84 . VAL . 25446 1 85 . GLU . 25446 1 86 . ALA . 25446 1 87 . LYS . 25446 1 88 . LEU . 25446 1 89 . GLN . 25446 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 . MET 1 1 25446 1 . GLN 2 2 25446 1 . HIS 3 3 25446 1 . ALA 4 4 25446 1 . SER 5 5 25446 1 . VAL 6 6 25446 1 . ILE 7 7 25446 1 . ALA 8 8 25446 1 . GLN 9 9 25446 1 . PHE 10 10 25446 1 . VAL 11 11 25446 1 . VAL 12 12 25446 1 . GLU 13 13 25446 1 . GLU 14 14 25446 1 . PHE 15 15 25446 1 . LEU 16 16 25446 1 . PRO 17 17 25446 1 . ASP 18 18 25446 1 . VAL 19 19 25446 1 . ALA 20 20 25446 1 . PRO 21 21 25446 1 . ALA 22 22 25446 1 . ASP 23 23 25446 1 . VAL 24 24 25446 1 . ASP 25 25 25446 1 . VAL 26 26 25446 1 . ASP 27 27 25446 1 . LEU 28 28 25446 1 . ASP 29 29 25446 1 . LEU 30 30 25446 1 . VAL 31 31 25446 1 . ASP 32 32 25446 1 . ASN 33 33 25446 1 . GLY 34 34 25446 1 . VAL 35 35 25446 1 . ILE 36 36 25446 1 . ASP 37 37 25446 1 . SER 38 38 25446 1 . LEU 39 39 25446 1 . GLY 40 40 25446 1 . LEU 41 41 25446 1 . LEU 42 42 25446 1 . LYS 43 43 25446 1 . VAL 44 44 25446 1 . ILE 45 45 25446 1 . ALA 46 46 25446 1 . TRP 47 47 25446 1 . LEU 48 48 25446 1 . GLU 49 49 25446 1 . ASP 50 50 25446 1 . ARG 51 51 25446 1 . PHE 52 52 25446 1 . GLY 53 53 25446 1 . ILE 54 54 25446 1 . ALA 55 55 25446 1 . ALA 56 56 25446 1 . ASP 57 57 25446 1 . ASP 58 58 25446 1 . VAL 59 59 25446 1 . GLU 60 60 25446 1 . LEU 61 61 25446 1 . SER 62 62 25446 1 . PRO 63 63 25446 1 . GLU 64 64 25446 1 . HIS 65 65 25446 1 . PHE 66 66 25446 1 . ARG 67 67 25446 1 . SER 68 68 25446 1 . ILE 69 69 25446 1 . ARG 70 70 25446 1 . SER 71 71 25446 1 . ILE 72 72 25446 1 . ASP 73 73 25446 1 . ALA 74 74 25446 1 . PHE 75 75 25446 1 . VAL 76 76 25446 1 . VAL 77 77 25446 1 . GLY 78 78 25446 1 . ALA 79 79 25446 1 . THR 80 80 25446 1 . THR 81 81 25446 1 . PRO 82 82 25446 1 . PRO 83 83 25446 1 . VAL 84 84 25446 1 . GLU 85 85 25446 1 . ALA 86 86 25446 1 . LYS 87 87 25446 1 . LEU 88 88 25446 1 . GLN 89 89 25446 1 stop_ save_ save_entity_PNS _Entity.Sf_category entity _Entity.Sf_framecode entity_PNS _Entity.Entry_ID 25446 _Entity.ID 2 _Entity.BMRB_code PNS _Entity.Name entity_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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID PNS _Entity.Nonpolymer_comp_label $chem_comp_PNS _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 358.348 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 4'-PHOSPHOPANTETHEINE BMRB 25446 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 4'-PHOSPHOPANTETHEINE BMRB 25446 2 PNS 'Three letter code' 25446 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 PNS $chem_comp_PNS 25446 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 25446 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $KstB-PCP . 1182970 organism . 'Micromonospora sp. TP-A0468' 'Micromonospora sp. TP-A0468' . . Bacteria . Micromonospora 'Micromonospora sp. TP-A0468' . . . . . . . . . . . KstB2 . 25446 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 25446 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $KstB-PCP . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli Rosetta(DE3) . . . . . pET28a . . . 25446 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 25446 _Chem_comp.ID PNS _Chem_comp.Provenance PDB _Chem_comp.Name 4'-PHOSPHOPANTETHEINE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code PNS _Chem_comp.PDB_code PNS _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PNS _Chem_comp.Number_atoms_all 45 _Chem_comp.Number_atoms_nh 22 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; 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 ; _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 EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O SMILES 'OpenEye OEToolkits' 1.5.0 25446 PNS CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25446 PNS CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS SMILES_CANONICAL CACTVS 3.341 25446 PNS CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS SMILES CACTVS 3.341 25446 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 25446 PNS JDMUPRLRUUMCTL-VIFPVBQESA-N InChIKey InChI 1.03 25446 PNS O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O SMILES ACDLabs 10.04 25446 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 N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide 'SYSTEMATIC NAME' ACDLabs 10.04 25446 PNS '[(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 25446 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 O23 O23 . O . . N 0 . . . 1 no no . . . . 15.870 . 21.360 . 34.987 . 3.289 -0.662 4.804 1 . 25446 PNS P24 P24 P24 P24 . P . . N 0 . . . 1 no no . . . . 15.798 . 22.494 . 33.901 . 2.094 0.159 4.105 2 . 25446 PNS O25 O25 O25 O25 . O . . N 0 . . . 1 no no . . . . 17.124 . 23.240 . 33.748 . 2.606 0.763 2.703 3 . 25446 PNS O26 O26 O26 O26 . O . . N 0 . . . 1 no no . . . . 15.308 . 21.923 . 32.562 . 1.669 1.264 4.993 4 . 25446 PNS O27 O27 O27 O27 . O . . N 0 . . . 1 no no . . . . 14.706 . 23.477 . 34.569 . 0.848 -0.826 3.840 5 . 25446 PNS C28 C28 C28 C28 . C . . N 0 . . . 1 no no . . . . 14.144 . 24.496 . 33.763 . -0.174 -0.042 3.222 6 . 25446 PNS C29 C29 C29 C29 . C . . N 0 . . . 1 no no . . . . 12.623 . 24.578 . 34.014 . -1.393 -0.924 2.942 7 . 25446 PNS C30 C30 C30 C30 . C . . N 0 . . . 1 no no . . . . 11.988 . 23.181 . 33.695 . -0.991 -2.068 2.009 8 . 25446 PNS C31 C31 C31 C31 . C . . N 0 . . . 1 no no . . . . 12.389 . 24.955 . 35.530 . -1.918 -1.500 4.258 9 . 25446 PNS C32 C32 C32 C32 . C . . R 0 . . . 1 no no . . . . 12.097 . 25.714 . 33.043 . -2.487 -0.085 2.280 10 . 25446 PNS O33 O33 O33 O33 . O . . N 0 . . . 1 no no . . . . 12.433 . 25.427 . 31.655 . -2.958 0.898 3.203 11 . 25446 PNS C34 C34 C34 C34 . C . . N 0 . . . 1 no no . . . . 10.554 . 25.930 . 33.179 . -1.927 0.598 1.059 12 . 25446 PNS O35 O35 O35 O35 . O . . N 0 . . . 1 no no . . . . 10.135 . 26.720 . 34.084 . -1.748 1.798 1.065 13 . 25446 PNS N36 N36 N36 N36 . N . . N 0 . . . 1 no no . . . . 9.751 . 25.247 . 32.313 . -1.624 -0.122 -0.037 14 . 25446 PNS C37 C37 C37 C37 . C . . N 0 . . . 1 no no . . . . 8.273 . 25.359 . 32.333 . -1.156 0.552 -1.251 15 . 25446 PNS C38 C38 C38 C38 . C . . N 0 . . . 1 no no . . . . 7.845 . 26.331 . 31.204 . -0.885 -0.487 -2.340 16 . 25446 PNS C39 C39 C39 C39 . C . . N 0 . . . 1 no no . . . . 8.164 . 27.779 . 31.584 . -0.403 0.206 -3.588 17 . 25446 PNS O40 O40 O40 O40 . O . . N 0 . . . 1 no no . . . . 7.379 . 28.487 . 32.525 . -0.287 1.413 -3.604 18 . 25446 PNS N41 N41 N41 N41 . N . . N 0 . . . 1 no no . . . . 9.212 . 28.342 . 31.002 . -0.100 -0.515 -4.686 19 . 25446 PNS C42 C42 C42 C42 . C . . N 0 . . . 1 no no . . . . 9.667 . 29.771 . 31.264 . 0.367 0.159 -5.899 20 . 25446 PNS C43 C43 C43 C43 . C . . N 0 . . . 1 no no . . . . 10.659 . 29.753 . 32.326 . 0.638 -0.880 -6.988 21 . 25446 PNS S44 S44 S44 S44 . S . . N 0 . . . 1 no no . . . . 11.133 . 31.424 . 32.562 . 1.218 -0.045 -8.490 22 . 25446 PNS HOP1 HOP1 HOP1 1HOP . H . . N 0 . . . 0 no no . . . . 15.046 . 20.896 . 35.082 . 4.013 -0.037 4.944 23 . 25446 PNS HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 17.080 . 23.925 . 33.091 . 2.873 0.012 2.156 24 . 25446 PNS H282 H282 H282 2H28 . H . . N 0 . . . 0 no no . . . . 14.648 . 25.478 . 33.915 . 0.200 0.367 2.284 25 . 25446 PNS H281 H281 H281 1H28 . H . . N 0 . . . 0 no no . . . . 14.384 . 24.358 . 32.683 . -0.459 0.772 3.887 26 . 25446 PNS H303 H303 H303 3H30 . H . . N 0 . . . 0 no no . . . . 10.889 . 23.240 . 33.876 . -0.504 -1.660 1.123 27 . 25446 PNS H302 H302 H302 2H30 . H . . N 0 . . . 0 no no . . . . 12.232 . 22.824 . 32.667 . -0.304 -2.736 2.527 28 . 25446 PNS H301 H301 H301 1H30 . H . . N 0 . . . 0 no no . . . . 12.470 . 22.352 . 34.263 . -1.881 -2.622 1.710 29 . 25446 PNS H313 H313 H313 3H31 . H . . N 0 . . . 0 no no . . . . 11.290 . 25.014 . 35.711 . -2.266 -0.688 4.897 30 . 25446 PNS H312 H312 H312 2H31 . H . . N 0 . . . 0 no no . . . . 12.902 . 24.255 . 36.230 . -2.744 -2.181 4.053 31 . 25446 PNS H311 H311 H311 1H31 . H . . N 0 . . . 0 no no . . . . 12.923 . 25.886 . 35.827 . -1.118 -2.041 4.763 32 . 25446 PNS H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . 12.610 . 26.654 . 33.349 . -3.313 -0.732 1.986 33 . 25446 PNS H33 H33 H33 H33 . H . . N 0 . . . 1 no no . . . . 12.117 . 26.108 . 31.072 . -2.198 1.448 3.437 34 . 25446 PNS H36 H36 H36 H36 . H . . N 0 . . . 1 no no . . . . 10.254 . 24.654 . 31.652 . -1.716 -1.087 -0.024 35 . 25446 PNS H372 H372 H372 2H37 . H . . N 0 . . . 0 no no . . . . 7.766 . 24.368 . 32.262 . -1.918 1.250 -1.596 36 . 25446 PNS H371 H371 H371 1H37 . H . . N 0 . . . 0 no no . . . . 7.878 . 25.659 . 33.331 . -0.237 1.096 -1.032 37 . 25446 PNS H382 H382 H382 2H38 . H . . N 0 . . . 0 no no . . . . 8.299 . 26.051 . 30.224 . -0.122 -1.185 -1.994 38 . 25446 PNS H381 H381 H381 1H38 . H . . N 0 . . . 0 no no . . . . 6.770 . 26.202 . 30.933 . -1.803 -1.032 -2.559 39 . 25446 PNS H41 H41 H41 H41 . H . . N 0 . . . 1 no no . . . . 9.661 . 27.686 . 30.362 . -0.193 -1.480 -4.672 40 . 25446 PNS H422 H422 H422 2H42 . H . . N 0 . . . 0 no no . . . . 10.036 . 30.277 . 30.342 . -0.395 0.857 -6.244 41 . 25446 PNS H421 H421 H421 1H42 . H . . N 0 . . . 0 no no . . . . 8.816 . 30.456 . 31.485 . 1.286 0.704 -5.680 42 . 25446 PNS H431 H431 H431 1H43 . H . . N 0 . . . 0 no no . . . . 10.306 . 29.252 . 33.258 . 1.401 -1.578 -6.643 43 . 25446 PNS H432 H432 H432 2H43 . H . . N 0 . . . 0 no no . . . . 11.516 . 29.069 . 32.124 . -0.280 -1.425 -7.207 44 . 25446 PNS H44 H44 H44 H44 . H . . N 0 . . . 1 no no . . . . 11.781 . 31.412 . 33.256 . 1.392 -1.108 -9.296 45 . 25446 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 . 25446 PNS 2 . SING O23 HOP1 no N 2 . 25446 PNS 3 . SING P24 O25 no N 3 . 25446 PNS 4 . DOUB P24 O26 no N 4 . 25446 PNS 5 . SING P24 O27 no N 5 . 25446 PNS 6 . SING O25 HOP2 no N 6 . 25446 PNS 7 . SING O27 C28 no N 7 . 25446 PNS 8 . SING C28 C29 no N 8 . 25446 PNS 9 . SING C28 H282 no N 9 . 25446 PNS 10 . SING C28 H281 no N 10 . 25446 PNS 11 . SING C29 C30 no N 11 . 25446 PNS 12 . SING C29 C31 no N 12 . 25446 PNS 13 . SING C29 C32 no N 13 . 25446 PNS 14 . SING C30 H303 no N 14 . 25446 PNS 15 . SING C30 H302 no N 15 . 25446 PNS 16 . SING C30 H301 no N 16 . 25446 PNS 17 . SING C31 H313 no N 17 . 25446 PNS 18 . SING C31 H312 no N 18 . 25446 PNS 19 . SING C31 H311 no N 19 . 25446 PNS 20 . SING C32 O33 no N 20 . 25446 PNS 21 . SING C32 C34 no N 21 . 25446 PNS 22 . SING C32 H32 no N 22 . 25446 PNS 23 . SING O33 H33 no N 23 . 25446 PNS 24 . DOUB C34 O35 no N 24 . 25446 PNS 25 . SING C34 N36 no N 25 . 25446 PNS 26 . SING N36 C37 no N 26 . 25446 PNS 27 . SING N36 H36 no N 27 . 25446 PNS 28 . SING C37 C38 no N 28 . 25446 PNS 29 . SING C37 H372 no N 29 . 25446 PNS 30 . SING C37 H371 no N 30 . 25446 PNS 31 . SING C38 C39 no N 31 . 25446 PNS 32 . SING C38 H382 no N 32 . 25446 PNS 33 . SING C38 H381 no N 33 . 25446 PNS 34 . DOUB C39 O40 no N 34 . 25446 PNS 35 . SING C39 N41 no N 35 . 25446 PNS 36 . SING N41 C42 no N 36 . 25446 PNS 37 . SING N41 H41 no N 37 . 25446 PNS 38 . SING C42 C43 no N 38 . 25446 PNS 39 . SING C42 H422 no N 39 . 25446 PNS 40 . SING C42 H421 no N 40 . 25446 PNS 41 . SING C43 S44 no N 41 . 25446 PNS 42 . SING C43 H431 no N 42 . 25446 PNS 43 . SING C43 H432 no N 43 . 25446 PNS 44 . SING S44 H44 no N 44 . 25446 PNS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25446 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '80mM phosphate, 50mM Sodium chloride' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O, 10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 KstB-PCP '[U-99% 13C; U-99% 15N]' . . 1 $KstB-PCP . . 2 . . mM . . . . 25446 1 2 phosphate 'natural abundance' . . . . . . 80 . . mM . . . . 25446 1 3 'Sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 25446 1 stop_ save_ ####################### # Sample conditions # ####################### save_pH _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode pH _Sample_condition_list.Entry_ID 25446 _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 pH 7.0 . pH 25446 1 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 25446 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer AGILENT _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25446 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 AGILENT INOVA . 600 . . . 25446 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 25446 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $pH . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25446 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25446 _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 H 1 water protons . . . . ppm 4.76 internal direct 1.0 . . . . . . . . . 25446 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25446 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $pH _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCACB' . . . 25446 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 MET H H 1 8.777 . . . . . . A 1 MET HN . 25446 1 2 . 1 1 1 1 MET HA H 1 4.596 . . . . . . A 1 MET HA . 25446 1 3 . 1 1 1 1 MET HB2 H 1 1.999 . . . . . . A 1 MET HB# . 25446 1 4 . 1 1 1 1 MET HB3 H 1 1.999 . . . . . . A 1 MET HB# . 25446 1 5 . 1 1 1 1 MET HG2 H 1 2.523 . . . . . . A 1 MET HG# . 25446 1 6 . 1 1 1 1 MET HG3 H 1 2.523 . . . . . . A 1 MET HG# . 25446 1 7 . 1 1 1 1 MET CA C 13 55.755 . . . . . . A 1 MET CA . 25446 1 8 . 1 1 1 1 MET CB C 13 34.360 . . . . . . A 1 MET CB . 25446 1 9 . 1 1 1 1 MET N N 15 123.212 . . . . . . A 1 MET N . 25446 1 10 . 1 1 2 2 GLN H H 1 9.634 . . . . . . A 2 GLN H . 25446 1 11 . 1 1 2 2 GLN HA H 1 4.130 . . . . . . A 2 GLN HA . 25446 1 12 . 1 1 2 2 GLN HB2 H 1 1.471 . . . . . . A 2 GLN HB2 . 25446 1 13 . 1 1 2 2 GLN HB3 H 1 1.515 . . . . . . A 2 GLN HB3 . 25446 1 14 . 1 1 2 2 GLN HG2 H 1 1.970 . . . . . . A 2 GLN HG# . 25446 1 15 . 1 1 2 2 GLN HG3 H 1 1.970 . . . . . . A 2 GLN HG# . 25446 1 16 . 1 1 2 2 GLN HE21 H 1 6.887 . . . . . . A 2 GLN HE21 . 25446 1 17 . 1 1 2 2 GLN HE22 H 1 7.452 . . . . . . A 2 GLN HE22 . 25446 1 18 . 1 1 2 2 GLN CA C 13 57.549 . . . . . . A 2 GLN CA . 25446 1 19 . 1 1 2 2 GLN CB C 13 30.162 . . . . . . A 2 GLN CB . 25446 1 20 . 1 1 2 2 GLN CG C 13 33.640 . . . . . . A 2 GLN CG . 25446 1 21 . 1 1 2 2 GLN N N 15 123.771 . . . . . . A 2 GLN N . 25446 1 22 . 1 1 2 2 GLN NE2 N 15 112.352 . . . . . . A 2 GLN NE2 . 25446 1 23 . 1 1 3 3 HIS H H 1 9.946 . . . . . . A 3 HIS H . 25446 1 24 . 1 1 3 3 HIS HA H 1 5.184 . . . . . . A 3 HIS HA . 25446 1 25 . 1 1 3 3 HIS HB2 H 1 3.096 . . . . . . A 3 HIS HB2 . 25446 1 26 . 1 1 3 3 HIS HB3 H 1 3.391 . . . . . . A 3 HIS HB3 . 25446 1 27 . 1 1 3 3 HIS CA C 13 55.003 . . . . . . A 3 HIS CA . 25446 1 28 . 1 1 3 3 HIS CB C 13 31.088 . . . . . . A 3 HIS CB . 25446 1 29 . 1 1 3 3 HIS N N 15 119.013 . . . . . . A 3 HIS N . 25446 1 30 . 1 1 4 4 ALA H H 1 7.524 . . . . . . A 4 ALA H . 25446 1 31 . 1 1 4 4 ALA HA H 1 3.891 . . . . . . A 4 ALA HA . 25446 1 32 . 1 1 4 4 ALA HB1 H 1 1.566 . . . . . . A 4 ALA HB# . 25446 1 33 . 1 1 4 4 ALA HB2 H 1 1.566 . . . . . . A 4 ALA HB# . 25446 1 34 . 1 1 4 4 ALA HB3 H 1 1.566 . . . . . . A 4 ALA HB# . 25446 1 35 . 1 1 4 4 ALA CA C 13 56.560 . . . . . . A 4 ALA CA . 25446 1 36 . 1 1 4 4 ALA CB C 13 18.792 . . . . . . A 4 ALA CB . 25446 1 37 . 1 1 4 4 ALA N N 15 122.550 . . . . . . A 4 ALA N . 25446 1 38 . 1 1 5 5 SER H H 1 8.772 . . . . . . A 5 SER H . 25446 1 39 . 1 1 5 5 SER HA H 1 4.295 . . . . . . A 5 SER HA . 25446 1 40 . 1 1 5 5 SER HB2 H 1 4.015 . . . . . . A 5 SER HB# . 25446 1 41 . 1 1 5 5 SER HB3 H 1 4.015 . . . . . . A 5 SER HB# . 25446 1 42 . 1 1 5 5 SER CA C 13 62.089 . . . . . . A 5 SER CA . 25446 1 43 . 1 1 5 5 SER CB C 13 62.421 . . . . . . A 5 SER CB . 25446 1 44 . 1 1 5 5 SER N N 15 112.310 . . . . . . A 5 SER N . 25446 1 45 . 1 1 6 6 VAL H H 1 7.657 . . . . . . A 6 VAL H . 25446 1 46 . 1 1 6 6 VAL HA H 1 4.111 . . . . . . A 6 VAL HA . 25446 1 47 . 1 1 6 6 VAL HB H 1 2.585 . . . . . . A 6 VAL HB . 25446 1 48 . 1 1 6 6 VAL HG11 H 1 1.388 . . . . . . A 6 VAL HG# . 25446 1 49 . 1 1 6 6 VAL HG12 H 1 1.388 . . . . . . A 6 VAL HG# . 25446 1 50 . 1 1 6 6 VAL HG13 H 1 1.388 . . . . . . A 6 VAL HG# . 25446 1 51 . 1 1 6 6 VAL HG21 H 1 1.388 . . . . . . A 6 VAL HG# . 25446 1 52 . 1 1 6 6 VAL HG22 H 1 1.388 . . . . . . A 6 VAL HG# . 25446 1 53 . 1 1 6 6 VAL HG23 H 1 1.388 . . . . . . A 6 VAL HG# . 25446 1 54 . 1 1 6 6 VAL CA C 13 65.708 . . . . . . A 6 VAL CA . 25446 1 55 . 1 1 6 6 VAL CB C 13 32.740 . . . . . . A 6 VAL CB . 25446 1 56 . 1 1 6 6 VAL CG1 C 13 22.301 . . . . . . A 6 VAL CG1 . 25446 1 57 . 1 1 6 6 VAL CG2 C 13 21.636 . . . . . . A 6 VAL CG2 . 25446 1 58 . 1 1 6 6 VAL N N 15 122.625 . . . . . . A 6 VAL N . 25446 1 59 . 1 1 7 7 ILE H H 1 8.526 . . . . . . A 7 ILE H . 25446 1 60 . 1 1 7 7 ILE HA H 1 4.226 . . . . . . A 7 ILE HA . 25446 1 61 . 1 1 7 7 ILE HB H 1 1.951 . . . . . . A 7 ILE HB . 25446 1 62 . 1 1 7 7 ILE HG12 H 1 1.379 . . . . . . A 7 ILE HG12 . 25446 1 63 . 1 1 7 7 ILE HG13 H 1 2.381 . . . . . . A 7 ILE HG13 . 25446 1 64 . 1 1 7 7 ILE HG21 H 1 1.168 . . . . . . A 7 ILE HG2# . 25446 1 65 . 1 1 7 7 ILE HG22 H 1 1.168 . . . . . . A 7 ILE HG2# . 25446 1 66 . 1 1 7 7 ILE HG23 H 1 1.168 . . . . . . A 7 ILE HG2# . 25446 1 67 . 1 1 7 7 ILE HD11 H 1 1.040 . . . . . . A 7 ILE HD1# . 25446 1 68 . 1 1 7 7 ILE HD12 H 1 1.040 . . . . . . A 7 ILE HD1# . 25446 1 69 . 1 1 7 7 ILE HD13 H 1 1.040 . . . . . . A 7 ILE HD1# . 25446 1 70 . 1 1 7 7 ILE CA C 13 65.293 . . . . . . A 7 ILE CA . 25446 1 71 . 1 1 7 7 ILE CB C 13 38.631 . . . . . . A 7 ILE CB . 25446 1 72 . 1 1 7 7 ILE CG1 C 13 29.329 . . . . . . A 7 ILE CG1 . 25446 1 73 . 1 1 7 7 ILE CG2 C 13 19.675 . . . . . . A 7 ILE CG2 . 25446 1 74 . 1 1 7 7 ILE CD1 C 13 15.117 . . . . . . A 7 ILE CD1 . 25446 1 75 . 1 1 7 7 ILE N N 15 121.536 . . . . . . A 7 ILE N . 25446 1 76 . 1 1 8 8 ALA H H 1 8.946 . . . . . . A 8 ALA H . 25446 1 77 . 1 1 8 8 ALA HA H 1 3.896 . . . . . . A 8 ALA HA . 25446 1 78 . 1 1 8 8 ALA HB1 H 1 1.570 . . . . . . A 8 ALA HB# . 25446 1 79 . 1 1 8 8 ALA HB2 H 1 1.570 . . . . . . A 8 ALA HB# . 25446 1 80 . 1 1 8 8 ALA HB3 H 1 1.570 . . . . . . A 8 ALA HB# . 25446 1 81 . 1 1 8 8 ALA CA C 13 56.242 . . . . . . A 8 ALA CA . 25446 1 82 . 1 1 8 8 ALA CB C 13 18.731 . . . . . . A 8 ALA CB . 25446 1 83 . 1 1 8 8 ALA N N 15 121.229 . . . . . . A 8 ALA N . 25446 1 84 . 1 1 9 9 GLN H H 1 7.731 . . . . . . A 9 GLN H . 25446 1 85 . 1 1 9 9 GLN HA H 1 3.873 . . . . . . A 9 GLN HA . 25446 1 86 . 1 1 9 9 GLN HB2 H 1 2.260 . . . . . . A 9 GLN HB# . 25446 1 87 . 1 1 9 9 GLN HB3 H 1 2.260 . . . . . . A 9 GLN HB# . 25446 1 88 . 1 1 9 9 GLN HG2 H 1 2.415 . . . . . . A 9 GLN HG2 . 25446 1 89 . 1 1 9 9 GLN HG3 H 1 2.474 . . . . . . A 9 GLN HG3 . 25446 1 90 . 1 1 9 9 GLN HE21 H 1 7.814 . . . . . . A 9 GLN HE21 . 25446 1 91 . 1 1 9 9 GLN HE22 H 1 6.905 . . . . . . A 9 GLN HE22 . 25446 1 92 . 1 1 9 9 GLN CA C 13 58.959 . . . . . . A 9 GLN CA . 25446 1 93 . 1 1 9 9 GLN CB C 13 27.813 . . . . . . A 9 GLN CB . 25446 1 94 . 1 1 9 9 GLN CG C 13 33.610 . . . . . . A 9 GLN CG . 25446 1 95 . 1 1 9 9 GLN N N 15 114.998 . . . . . . A 9 GLN N . 25446 1 96 . 1 1 9 9 GLN NE2 N 15 112.882 . . . . . . A 9 GLN NE2 . 25446 1 97 . 1 1 10 10 PHE H H 1 7.299 . . . . . . A 10 PHE H . 25446 1 98 . 1 1 10 10 PHE HA H 1 4.078 . . . . . . A 10 PHE HA . 25446 1 99 . 1 1 10 10 PHE HB2 H 1 2.402 . . . . . . A 10 PHE HB# . 25446 1 100 . 1 1 10 10 PHE HB3 H 1 2.402 . . . . . . A 10 PHE HB# . 25446 1 101 . 1 1 10 10 PHE HD1 H 1 6.348 . . . . . . A 10 PHE HD# . 25446 1 102 . 1 1 10 10 PHE HD2 H 1 6.348 . . . . . . A 10 PHE HD# . 25446 1 103 . 1 1 10 10 PHE CA C 13 60.853 . . . . . . A 10 PHE CA . 25446 1 104 . 1 1 10 10 PHE CB C 13 38.823 . . . . . . A 10 PHE CB . 25446 1 105 . 1 1 10 10 PHE N N 15 120.075 . . . . . . A 10 PHE N . 25446 1 106 . 1 1 11 11 VAL H H 1 8.363 . . . . . . A 11 VAL H . 25446 1 107 . 1 1 11 11 VAL HA H 1 3.307 . . . . . . A 11 VAL HA . 25446 1 108 . 1 1 11 11 VAL HB H 1 2.210 . . . . . . A 11 VAL HB . 25446 1 109 . 1 1 11 11 VAL HG11 H 1 1.026 . . . . . . A 11 VAL HG# . 25446 1 110 . 1 1 11 11 VAL HG12 H 1 1.026 . . . . . . A 11 VAL HG# . 25446 1 111 . 1 1 11 11 VAL HG13 H 1 1.026 . . . . . . A 11 VAL HG# . 25446 1 112 . 1 1 11 11 VAL HG21 H 1 1.026 . . . . . . A 11 VAL HG# . 25446 1 113 . 1 1 11 11 VAL HG22 H 1 1.026 . . . . . . A 11 VAL HG# . 25446 1 114 . 1 1 11 11 VAL HG23 H 1 1.026 . . . . . . A 11 VAL HG# . 25446 1 115 . 1 1 11 11 VAL CA C 13 66.444 . . . . . . A 11 VAL CA . 25446 1 116 . 1 1 11 11 VAL CB C 13 31.688 . . . . . . A 11 VAL CB . 25446 1 117 . 1 1 11 11 VAL CG1 C 13 22.806 . . . . . . A 11 VAL CG1 . 25446 1 118 . 1 1 11 11 VAL CG2 C 13 22.806 . . . . . . A 11 VAL CG2 . 25446 1 119 . 1 1 11 11 VAL N N 15 117.458 . . . . . . A 11 VAL N . 25446 1 120 . 1 1 12 12 VAL H H 1 8.289 . . . . . . A 12 VAL H . 25446 1 121 . 1 1 12 12 VAL HA H 1 3.747 . . . . . . A 12 VAL HA . 25446 1 122 . 1 1 12 12 VAL HB H 1 2.257 . . . . . . A 12 VAL HB . 25446 1 123 . 1 1 12 12 VAL HG11 H 1 0.969 . . . . . . A 12 VAL HG# . 25446 1 124 . 1 1 12 12 VAL HG12 H 1 0.969 . . . . . . A 12 VAL HG# . 25446 1 125 . 1 1 12 12 VAL HG13 H 1 0.969 . . . . . . A 12 VAL HG# . 25446 1 126 . 1 1 12 12 VAL HG21 H 1 0.969 . . . . . . A 12 VAL HG# . 25446 1 127 . 1 1 12 12 VAL HG22 H 1 0.969 . . . . . . A 12 VAL HG# . 25446 1 128 . 1 1 12 12 VAL HG23 H 1 0.969 . . . . . . A 12 VAL HG# . 25446 1 129 . 1 1 12 12 VAL CA C 13 65.919 . . . . . . A 12 VAL CA . 25446 1 130 . 1 1 12 12 VAL CB C 13 31.267 . . . . . . A 12 VAL CB . 25446 1 131 . 1 1 12 12 VAL CG1 C 13 21.834 . . . . . . A 12 VAL CG1 . 25446 1 132 . 1 1 12 12 VAL CG2 C 13 21.834 . . . . . . A 12 VAL CG2 . 25446 1 133 . 1 1 12 12 VAL N N 15 117.722 . . . . . . A 12 VAL N . 25446 1 134 . 1 1 13 13 GLU H H 1 7.758 . . . . . . A 13 GLU H . 25446 1 135 . 1 1 13 13 GLU HA H 1 3.742 . . . . . . A 13 GLU HA . 25446 1 136 . 1 1 13 13 GLU HB2 H 1 1.787 . . . . . . A 13 GLU HB2 . 25446 1 137 . 1 1 13 13 GLU HB3 H 1 2.025 . . . . . . A 13 GLU HB3 . 25446 1 138 . 1 1 13 13 GLU HG2 H 1 2.211 . . . . . . A 13 GLU HG2 . 25446 1 139 . 1 1 13 13 GLU HG3 H 1 2.431 . . . . . . A 13 GLU HG3 . 25446 1 140 . 1 1 13 13 GLU CA C 13 59.193 . . . . . . A 13 GLU CA . 25446 1 141 . 1 1 13 13 GLU CB C 13 29.494 . . . . . . A 13 GLU CB . 25446 1 142 . 1 1 13 13 GLU CG C 13 36.884 . . . . . . A 13 GLU CG . 25446 1 143 . 1 1 13 13 GLU N N 15 117.827 . . . . . . A 13 GLU N . 25446 1 144 . 1 1 14 14 GLU H H 1 7.604 . . . . . . A 14 GLU H . 25446 1 145 . 1 1 14 14 GLU HA H 1 3.772 . . . . . . A 14 GLU HA . 25446 1 146 . 1 1 14 14 GLU HB2 H 1 0.380 . . . . . . A 14 GLU HB# . 25446 1 147 . 1 1 14 14 GLU HB3 H 1 0.380 . . . . . . A 14 GLU HB# . 25446 1 148 . 1 1 14 14 GLU HG2 H 1 0.941 . . . . . . A 14 GLU HG2 . 25446 1 149 . 1 1 14 14 GLU HG3 H 1 1.293 . . . . . . A 14 GLU HG3 . 25446 1 150 . 1 1 14 14 GLU CA C 13 56.607 . . . . . . A 14 GLU CA . 25446 1 151 . 1 1 14 14 GLU CB C 13 29.499 . . . . . . A 14 GLU CB . 25446 1 152 . 1 1 14 14 GLU CG C 13 35.040 . . . . . . A 14 GLU CG . 25446 1 153 . 1 1 14 14 GLU N N 15 113.425 . . . . . . A 14 GLU N . 25446 1 154 . 1 1 15 15 PHE H H 1 7.916 . . . . . . A 15 PHE H . 25446 1 155 . 1 1 15 15 PHE HA H 1 4.941 . . . . . . A 15 PHE HA . 25446 1 156 . 1 1 15 15 PHE HB2 H 1 2.746 . . . . . . A 15 PHE HB2 . 25446 1 157 . 1 1 15 15 PHE HB3 H 1 3.272 . . . . . . A 15 PHE HB3 . 25446 1 158 . 1 1 15 15 PHE HD1 H 1 7.189 . . . . . . A 15 PHE HD# . 25446 1 159 . 1 1 15 15 PHE HD2 H 1 7.189 . . . . . . A 15 PHE HD# . 25446 1 160 . 1 1 15 15 PHE HE1 H 1 7.361 . . . . . . A 15 PHE HE# . 25446 1 161 . 1 1 15 15 PHE HE2 H 1 7.361 . . . . . . A 15 PHE HE# . 25446 1 162 . 1 1 15 15 PHE CA C 13 57.993 . . . . . . A 15 PHE CA . 25446 1 163 . 1 1 15 15 PHE CB C 13 41.992 . . . . . . A 15 PHE CB . 25446 1 164 . 1 1 15 15 PHE N N 15 114.097 . . . . . . A 15 PHE N . 25446 1 165 . 1 1 16 16 LEU H H 1 8.046 . . . . . . A 16 LEU H . 25446 1 166 . 1 1 16 16 LEU HA H 1 4.967 . . . . . . A 16 LEU HA . 25446 1 167 . 1 1 16 16 LEU HB2 H 1 1.407 . . . . . . A 16 LEU HB2 . 25446 1 168 . 1 1 16 16 LEU HB3 H 1 1.661 . . . . . . A 16 LEU HB3 . 25446 1 169 . 1 1 16 16 LEU HG H 1 0.900 . . . . . . A 16 LEU HG . 25446 1 170 . 1 1 16 16 LEU HD11 H 1 0.803 . . . . . . A 16 LEU HD# . 25446 1 171 . 1 1 16 16 LEU HD12 H 1 0.803 . . . . . . A 16 LEU HD# . 25446 1 172 . 1 1 16 16 LEU HD13 H 1 0.803 . . . . . . A 16 LEU HD# . 25446 1 173 . 1 1 16 16 LEU HD21 H 1 0.803 . . . . . . A 16 LEU HD# . 25446 1 174 . 1 1 16 16 LEU HD22 H 1 0.803 . . . . . . A 16 LEU HD# . 25446 1 175 . 1 1 16 16 LEU HD23 H 1 0.803 . . . . . . A 16 LEU HD# . 25446 1 176 . 1 1 16 16 LEU CA C 13 52.317 . . . . . . A 16 LEU CA . 25446 1 177 . 1 1 16 16 LEU CB C 13 44.735 . . . . . . A 16 LEU CB . 25446 1 178 . 1 1 16 16 LEU CD1 C 13 25.666 . . . . . . A 16 LEU CD1 . 25446 1 179 . 1 1 16 16 LEU CD2 C 13 25.666 . . . . . . A 16 LEU CD2 . 25446 1 180 . 1 1 16 16 LEU N N 15 121.405 . . . . . . A 16 LEU N . 25446 1 181 . 1 1 17 17 PRO HA H 1 4.374 . . . . . . A 17 PRO HA . 25446 1 182 . 1 1 17 17 PRO HB3 H 1 2.184 . . . . . . A 17 PRO HB3 . 25446 1 183 . 1 1 17 17 PRO HG2 H 1 1.836 . . . . . . A 17 PRO HG# . 25446 1 184 . 1 1 17 17 PRO HG3 H 1 1.836 . . . . . . A 17 PRO HG# . 25446 1 185 . 1 1 17 17 PRO HD2 H 1 3.234 . . . . . . A 17 PRO HD2 . 25446 1 186 . 1 1 17 17 PRO HD3 H 1 3.550 . . . . . . A 17 PRO HD3 . 25446 1 187 . 1 1 17 17 PRO CA C 13 64.665 . . . . . . A 17 PRO CA . 25446 1 188 . 1 1 17 17 PRO CG C 13 27.439 . . . . . . A 17 PRO CG . 25446 1 189 . 1 1 17 17 PRO CD C 13 49.816 . . . . . . A 17 PRO CD . 25446 1 190 . 1 1 18 18 ASP H H 1 8.415 . . . . . . A 18 ASP H . 25446 1 191 . 1 1 18 18 ASP HA H 1 4.584 . . . . . . A 18 ASP HA . 25446 1 192 . 1 1 18 18 ASP HB2 H 1 2.663 . . . . . . A 18 ASP HB2 . 25446 1 193 . 1 1 18 18 ASP HB3 H 1 2.782 . . . . . . A 18 ASP HB3 . 25446 1 194 . 1 1 18 18 ASP CB C 13 40.590 . . . . . . A 18 ASP CB . 25446 1 195 . 1 1 18 18 ASP N N 15 116.413 . . . . . . A 18 ASP N . 25446 1 196 . 1 1 19 19 VAL H H 1 7.771 . . . . . . A 19 VAL H . 25446 1 197 . 1 1 19 19 VAL HA H 1 4.113 . . . . . . A 19 VAL HA . 25446 1 198 . 1 1 19 19 VAL HB H 1 2.055 . . . . . . A 19 VAL HB . 25446 1 199 . 1 1 19 19 VAL HG11 H 1 0.873 . . . . . . A 19 VAL HG# . 25446 1 200 . 1 1 19 19 VAL HG12 H 1 0.873 . . . . . . A 19 VAL HG# . 25446 1 201 . 1 1 19 19 VAL HG13 H 1 0.873 . . . . . . A 19 VAL HG# . 25446 1 202 . 1 1 19 19 VAL HG21 H 1 0.873 . . . . . . A 19 VAL HG# . 25446 1 203 . 1 1 19 19 VAL HG22 H 1 0.873 . . . . . . A 19 VAL HG# . 25446 1 204 . 1 1 19 19 VAL HG23 H 1 0.873 . . . . . . A 19 VAL HG# . 25446 1 205 . 1 1 19 19 VAL CA C 13 61.347 . . . . . . A 19 VAL CA . 25446 1 206 . 1 1 19 19 VAL CB C 13 33.387 . . . . . . A 19 VAL CB . 25446 1 207 . 1 1 19 19 VAL N N 15 122.077 . . . . . . A 19 VAL N . 25446 1 208 . 1 1 20 20 ALA H H 1 8.765 . . . . . . A 20 ALA H . 25446 1 209 . 1 1 20 20 ALA HA H 1 4.588 . . . . . . A 20 ALA HA . 25446 1 210 . 1 1 20 20 ALA HB1 H 1 1.399 . . . . . . A 20 ALA HB# . 25446 1 211 . 1 1 20 20 ALA HB2 H 1 1.399 . . . . . . A 20 ALA HB# . 25446 1 212 . 1 1 20 20 ALA HB3 H 1 1.399 . . . . . . A 20 ALA HB# . 25446 1 213 . 1 1 20 20 ALA CA C 13 50.228 . . . . . . A 20 ALA CA . 25446 1 214 . 1 1 20 20 ALA CB C 13 17.423 . . . . . . A 20 ALA CB . 25446 1 215 . 1 1 20 20 ALA N N 15 129.197 . . . . . . A 20 ALA N . 25446 1 216 . 1 1 21 21 PRO HA H 1 4.074 . . . . . . A 21 PRO HA . 25446 1 217 . 1 1 21 21 PRO HB2 H 1 2.038 . . . . . . A 21 PRO HB# . 25446 1 218 . 1 1 21 21 PRO HB3 H 1 2.038 . . . . . . A 21 PRO HB# . 25446 1 219 . 1 1 21 21 PRO HG2 H 1 1.730 . . . . . . A 21 PRO HG2 . 25446 1 220 . 1 1 21 21 PRO HG3 H 1 2.239 . . . . . . A 21 PRO HG3 . 25446 1 221 . 1 1 21 21 PRO HD2 H 1 3.888 . . . . . . A 21 PRO HD# . 25446 1 222 . 1 1 21 21 PRO HD3 H 1 3.888 . . . . . . A 21 PRO HD# . 25446 1 223 . 1 1 21 21 PRO CA C 13 66.141 . . . . . . A 21 PRO CA . 25446 1 224 . 1 1 21 21 PRO CB C 13 31.338 . . . . . . A 21 PRO CB . 25446 1 225 . 1 1 21 21 PRO CG C 13 27.330 . . . . . . A 21 PRO CG . 25446 1 226 . 1 1 21 21 PRO CD C 13 50.041 . . . . . . A 21 PRO CD . 25446 1 227 . 1 1 22 22 ALA H H 1 8.074 . . . . . . A 22 ALA H . 25446 1 228 . 1 1 22 22 ALA HA H 1 4.117 . . . . . . A 22 ALA HA . 25446 1 229 . 1 1 22 22 ALA HB1 H 1 1.364 . . . . . . A 22 ALA HB# . 25446 1 230 . 1 1 22 22 ALA HB2 H 1 1.364 . . . . . . A 22 ALA HB# . 25446 1 231 . 1 1 22 22 ALA HB3 H 1 1.364 . . . . . . A 22 ALA HB# . 25446 1 232 . 1 1 22 22 ALA CA C 13 53.783 . . . . . . A 22 ALA CA . 25446 1 233 . 1 1 22 22 ALA CB C 13 18.752 . . . . . . A 22 ALA CB . 25446 1 234 . 1 1 22 22 ALA N N 15 115.949 . . . . . . A 22 ALA N . 25446 1 235 . 1 1 23 23 ASP H H 1 8.023 . . . . . . A 23 ASP H . 25446 1 236 . 1 1 23 23 ASP HA H 1 4.652 . . . . . . A 23 ASP HA . 25446 1 237 . 1 1 23 23 ASP HB2 H 1 2.848 . . . . . . A 23 ASP HB# . 25446 1 238 . 1 1 23 23 ASP HB3 H 1 2.848 . . . . . . A 23 ASP HB# . 25446 1 239 . 1 1 23 23 ASP CA C 13 54.444 . . . . . . A 23 ASP CA . 25446 1 240 . 1 1 23 23 ASP CB C 13 41.140 . . . . . . A 23 ASP CB . 25446 1 241 . 1 1 23 23 ASP N N 15 115.451 . . . . . . A 23 ASP N . 25446 1 242 . 1 1 24 24 VAL H H 1 7.072 . . . . . . A 24 VAL H . 25446 1 243 . 1 1 24 24 VAL HA H 1 3.828 . . . . . . A 24 VAL HA . 25446 1 244 . 1 1 24 24 VAL HB H 1 1.969 . . . . . . A 24 VAL HB . 25446 1 245 . 1 1 24 24 VAL HG11 H 1 0.849 . . . . . . A 24 VAL HG# . 25446 1 246 . 1 1 24 24 VAL HG12 H 1 0.849 . . . . . . A 24 VAL HG# . 25446 1 247 . 1 1 24 24 VAL HG13 H 1 0.849 . . . . . . A 24 VAL HG# . 25446 1 248 . 1 1 24 24 VAL HG21 H 1 0.849 . . . . . . A 24 VAL HG# . 25446 1 249 . 1 1 24 24 VAL HG22 H 1 0.849 . . . . . . A 24 VAL HG# . 25446 1 250 . 1 1 24 24 VAL HG23 H 1 0.849 . . . . . . A 24 VAL HG# . 25446 1 251 . 1 1 24 24 VAL CA C 13 62.311 . . . . . . A 24 VAL CA . 25446 1 252 . 1 1 24 24 VAL CB C 13 31.864 . . . . . . A 24 VAL CB . 25446 1 253 . 1 1 24 24 VAL N N 15 121.382 . . . . . . A 24 VAL N . 25446 1 254 . 1 1 25 25 ASP H H 1 8.499 . . . . . . A 25 ASP H . 25446 1 255 . 1 1 25 25 ASP HA H 1 4.572 . . . . . . A 25 ASP HA . 25446 1 256 . 1 1 25 25 ASP HB2 H 1 2.754 . . . . . . A 25 ASP HB# . 25446 1 257 . 1 1 25 25 ASP HB3 H 1 2.754 . . . . . . A 25 ASP HB# . 25446 1 258 . 1 1 25 25 ASP CA C 13 54.470 . . . . . . A 25 ASP CA . 25446 1 259 . 1 1 25 25 ASP N N 15 129.258 . . . . . . A 25 ASP N . 25446 1 260 . 1 1 26 26 VAL H H 1 8.566 . . . . . . A 26 VAL H . 25446 1 261 . 1 1 26 26 VAL HA H 1 4.108 . . . . . . A 26 VAL HA . 25446 1 262 . 1 1 26 26 VAL HB H 1 2.197 . . . . . . A 26 VAL HB . 25446 1 263 . 1 1 26 26 VAL HG11 H 1 0.997 . . . . . . A 26 VAL HG1# . 25446 1 264 . 1 1 26 26 VAL HG12 H 1 0.997 . . . . . . A 26 VAL HG1# . 25446 1 265 . 1 1 26 26 VAL HG13 H 1 0.997 . . . . . . A 26 VAL HG1# . 25446 1 266 . 1 1 26 26 VAL HG21 H 1 1.086 . . . . . . A 26 VAL HG2# . 25446 1 267 . 1 1 26 26 VAL HG22 H 1 1.086 . . . . . . A 26 VAL HG2# . 25446 1 268 . 1 1 26 26 VAL HG23 H 1 1.086 . . . . . . A 26 VAL HG2# . 25446 1 269 . 1 1 26 26 VAL CA C 13 64.476 . . . . . . A 26 VAL CA . 25446 1 270 . 1 1 26 26 VAL CB C 13 31.217 . . . . . . A 26 VAL CB . 25446 1 271 . 1 1 26 26 VAL CG1 C 13 21.094 . . . . . . A 26 VAL CG1 . 25446 1 272 . 1 1 26 26 VAL CG2 C 13 21.094 . . . . . . A 26 VAL CG2 . 25446 1 273 . 1 1 26 26 VAL N N 15 121.736 . . . . . . A 26 VAL N . 25446 1 274 . 1 1 27 27 ASP H H 1 8.638 . . . . . . A 27 ASP H . 25446 1 275 . 1 1 27 27 ASP HA H 1 5.154 . . . . . . A 27 ASP HA . 25446 1 276 . 1 1 27 27 ASP HB2 H 1 2.443 . . . . . . A 27 ASP HB2 . 25446 1 277 . 1 1 27 27 ASP HB3 H 1 2.913 . . . . . . A 27 ASP HB3 . 25446 1 278 . 1 1 27 27 ASP CA C 13 54.123 . . . . . . A 27 ASP CA . 25446 1 279 . 1 1 27 27 ASP CB C 13 42.592 . . . . . . A 27 ASP CB . 25446 1 280 . 1 1 27 27 ASP N N 15 116.233 . . . . . . A 27 ASP N . 25446 1 281 . 1 1 28 28 LEU H H 1 7.389 . . . . . . A 28 LEU H . 25446 1 282 . 1 1 28 28 LEU HA H 1 4.026 . . . . . . A 28 LEU HA . 25446 1 283 . 1 1 28 28 LEU HB2 H 1 1.566 . . . . . . A 28 LEU HB2 . 25446 1 284 . 1 1 28 28 LEU HB3 H 1 1.886 . . . . . . A 28 LEU HB3 . 25446 1 285 . 1 1 28 28 LEU HG H 1 1.294 . . . . . . A 28 LEU HG . 25446 1 286 . 1 1 28 28 LEU HD11 H 1 0.867 . . . . . . A 28 LEU HD1# . 25446 1 287 . 1 1 28 28 LEU HD12 H 1 0.867 . . . . . . A 28 LEU HD1# . 25446 1 288 . 1 1 28 28 LEU HD13 H 1 0.867 . . . . . . A 28 LEU HD1# . 25446 1 289 . 1 1 28 28 LEU HD21 H 1 0.935 . . . . . . A 28 LEU HD2# . 25446 1 290 . 1 1 28 28 LEU HD22 H 1 0.935 . . . . . . A 28 LEU HD2# . 25446 1 291 . 1 1 28 28 LEU HD23 H 1 0.935 . . . . . . A 28 LEU HD2# . 25446 1 292 . 1 1 28 28 LEU CA C 13 55.867 . . . . . . A 28 LEU CA . 25446 1 293 . 1 1 28 28 LEU CB C 13 43.408 . . . . . . A 28 LEU CB . 25446 1 294 . 1 1 28 28 LEU CG C 13 26.846 . . . . . . A 28 LEU CG . 25446 1 295 . 1 1 28 28 LEU CD1 C 13 25.808 . . . . . . A 28 LEU CD1 . 25446 1 296 . 1 1 28 28 LEU CD2 C 13 25.808 . . . . . . A 28 LEU CD2 . 25446 1 297 . 1 1 28 28 LEU N N 15 125.046 . . . . . . A 28 LEU N . 25446 1 298 . 1 1 29 29 ASP H H 1 8.731 . . . . . . A 29 ASP H . 25446 1 299 . 1 1 29 29 ASP HA H 1 4.831 . . . . . . A 29 ASP HA . 25446 1 300 . 1 1 29 29 ASP HB2 H 1 2.482 . . . . . . A 29 ASP HB2 . 25446 1 301 . 1 1 29 29 ASP HB3 H 1 2.836 . . . . . . A 29 ASP HB3 . 25446 1 302 . 1 1 29 29 ASP N N 15 125.807 . . . . . . A 29 ASP N . 25446 1 303 . 1 1 30 30 LEU H H 1 9.744 . . . . . . A 30 LEU H . 25446 1 304 . 1 1 30 30 LEU HA H 1 3.898 . . . . . . A 30 LEU HA . 25446 1 305 . 1 1 30 30 LEU HB2 H 1 1.238 . . . . . . A 30 LEU HB2 . 25446 1 306 . 1 1 30 30 LEU HB3 H 1 1.685 . . . . . . A 30 LEU HB3 . 25446 1 307 . 1 1 30 30 LEU HG H 1 2.102 . . . . . . A 30 LEU HG . 25446 1 308 . 1 1 30 30 LEU HD11 H 1 0.734 . . . . . . A 30 LEU HD1# . 25446 1 309 . 1 1 30 30 LEU HD12 H 1 0.734 . . . . . . A 30 LEU HD1# . 25446 1 310 . 1 1 30 30 LEU HD13 H 1 0.734 . . . . . . A 30 LEU HD1# . 25446 1 311 . 1 1 30 30 LEU CA C 13 56.419 . . . . . . A 30 LEU CA . 25446 1 312 . 1 1 30 30 LEU CB C 13 42.123 . . . . . . A 30 LEU CB . 25446 1 313 . 1 1 30 30 LEU CG C 13 26.689 . . . . . . A 30 LEU CG . 25446 1 314 . 1 1 30 30 LEU CD1 C 13 21.939 . . . . . . A 30 LEU CD1 . 25446 1 315 . 1 1 30 30 LEU CD2 C 13 21.939 . . . . . . A 30 LEU CD2 . 25446 1 316 . 1 1 30 30 LEU N N 15 130.007 . . . . . . A 30 LEU N . 25446 1 317 . 1 1 31 31 VAL H H 1 8.166 . . . . . . A 31 VAL H . 25446 1 318 . 1 1 31 31 VAL HA H 1 4.226 . . . . . . A 31 VAL HA . 25446 1 319 . 1 1 31 31 VAL HB H 1 2.189 . . . . . . A 31 VAL HB . 25446 1 320 . 1 1 31 31 VAL HG11 H 1 0.914 . . . . . . A 31 VAL HG# . 25446 1 321 . 1 1 31 31 VAL HG12 H 1 0.914 . . . . . . A 31 VAL HG# . 25446 1 322 . 1 1 31 31 VAL HG13 H 1 0.914 . . . . . . A 31 VAL HG# . 25446 1 323 . 1 1 31 31 VAL HG21 H 1 0.914 . . . . . . A 31 VAL HG# . 25446 1 324 . 1 1 31 31 VAL HG22 H 1 0.914 . . . . . . A 31 VAL HG# . 25446 1 325 . 1 1 31 31 VAL HG23 H 1 0.914 . . . . . . A 31 VAL HG# . 25446 1 326 . 1 1 31 31 VAL CA C 13 64.391 . . . . . . A 31 VAL CA . 25446 1 327 . 1 1 31 31 VAL CB C 13 32.181 . . . . . . A 31 VAL CB . 25446 1 328 . 1 1 31 31 VAL CG1 C 13 22.313 . . . . . . A 31 VAL CG1 . 25446 1 329 . 1 1 31 31 VAL CG2 C 13 22.313 . . . . . . A 31 VAL CG2 . 25446 1 330 . 1 1 31 31 VAL N N 15 121.093 . . . . . . A 31 VAL N . 25446 1 331 . 1 1 32 32 ASP H H 1 9.365 . . . . . . A 32 ASP H . 25446 1 332 . 1 1 32 32 ASP HA H 1 4.364 . . . . . . A 32 ASP HA . 25446 1 333 . 1 1 32 32 ASP HB2 H 1 2.528 . . . . . . A 32 ASP HB# . 25446 1 334 . 1 1 32 32 ASP HB3 H 1 2.528 . . . . . . A 32 ASP HB# . 25446 1 335 . 1 1 32 32 ASP CA C 13 57.119 . . . . . . A 32 ASP CA . 25446 1 336 . 1 1 32 32 ASP CB C 13 40.760 . . . . . . A 32 ASP CB . 25446 1 337 . 1 1 32 32 ASP N N 15 124.657 . . . . . . A 32 ASP N . 25446 1 338 . 1 1 33 33 ASN H H 1 7.423 . . . . . . A 33 ASN H . 25446 1 339 . 1 1 33 33 ASN HA H 1 4.740 . . . . . . A 33 ASN HA . 25446 1 340 . 1 1 33 33 ASN HB2 H 1 2.737 . . . . . . A 33 ASN HB2 . 25446 1 341 . 1 1 33 33 ASN HB3 H 1 2.886 . . . . . . A 33 ASN HB3 . 25446 1 342 . 1 1 33 33 ASN HD21 H 1 6.902 . . . . . . A 33 ASN HD21 . 25446 1 343 . 1 1 33 33 ASN HD22 H 1 8.206 . . . . . . A 33 ASN HD22 . 25446 1 344 . 1 1 33 33 ASN CA C 13 53.812 . . . . . . A 33 ASN CA . 25446 1 345 . 1 1 33 33 ASN CB C 13 39.106 . . . . . . A 33 ASN CB . 25446 1 346 . 1 1 33 33 ASN N N 15 111.260 . . . . . . A 33 ASN N . 25446 1 347 . 1 1 33 33 ASN ND2 N 15 114.120 . . . . . . A 33 ASN ND2 . 25446 1 348 . 1 1 34 34 GLY H H 1 7.648 . . . . . . A 34 GLY H . 25446 1 349 . 1 1 34 34 GLY HA2 H 1 3.871 . . . . . . A 34 GLY HA2 . 25446 1 350 . 1 1 34 34 GLY HA3 H 1 3.950 . . . . . . A 34 GLY HA3 . 25446 1 351 . 1 1 34 34 GLY CA C 13 46.624 . . . . . . A 34 GLY CA . 25446 1 352 . 1 1 34 34 GLY N N 15 106.935 . . . . . . A 34 GLY N . 25446 1 353 . 1 1 35 35 VAL H H 1 7.838 . . . . . . A 35 VAL H . 25446 1 354 . 1 1 35 35 VAL HA H 1 3.780 . . . . . . A 35 VAL HA . 25446 1 355 . 1 1 35 35 VAL HB H 1 2.191 . . . . . . A 35 VAL HB . 25446 1 356 . 1 1 35 35 VAL HG11 H 1 0.800 . . . . . . A 35 VAL HG1# . 25446 1 357 . 1 1 35 35 VAL HG12 H 1 0.800 . . . . . . A 35 VAL HG1# . 25446 1 358 . 1 1 35 35 VAL HG13 H 1 0.800 . . . . . . A 35 VAL HG1# . 25446 1 359 . 1 1 35 35 VAL HG21 H 1 0.914 . . . . . . A 35 VAL HG2# . 25446 1 360 . 1 1 35 35 VAL HG22 H 1 0.914 . . . . . . A 35 VAL HG2# . 25446 1 361 . 1 1 35 35 VAL HG23 H 1 0.914 . . . . . . A 35 VAL HG2# . 25446 1 362 . 1 1 35 35 VAL CA C 13 65.025 . . . . . . A 35 VAL CA . 25446 1 363 . 1 1 35 35 VAL CB C 13 31.789 . . . . . . A 35 VAL CB . 25446 1 364 . 1 1 35 35 VAL CG1 C 13 22.058 . . . . . . A 35 VAL CG1 . 25446 1 365 . 1 1 35 35 VAL CG2 C 13 22.058 . . . . . . A 35 VAL CG2 . 25446 1 366 . 1 1 35 35 VAL N N 15 120.307 . . . . . . A 35 VAL N . 25446 1 367 . 1 1 36 36 ILE H H 1 7.337 . . . . . . A 36 ILE H . 25446 1 368 . 1 1 36 36 ILE HA H 1 3.759 . . . . . . A 36 ILE HA . 25446 1 369 . 1 1 36 36 ILE HB H 1 1.198 . . . . . . A 36 ILE HB . 25446 1 370 . 1 1 36 36 ILE HG12 H 1 -0.275 . . . . . . A 36 ILE HG12 . 25446 1 371 . 1 1 36 36 ILE HG13 H 1 0.947 . . . . . . A 36 ILE HG13 . 25446 1 372 . 1 1 36 36 ILE HG21 H 1 0.434 . . . . . . A 36 ILE HG2# . 25446 1 373 . 1 1 36 36 ILE HG22 H 1 0.434 . . . . . . A 36 ILE HG2# . 25446 1 374 . 1 1 36 36 ILE HG23 H 1 0.434 . . . . . . A 36 ILE HG2# . 25446 1 375 . 1 1 36 36 ILE HD11 H 1 0.416 . . . . . . A 36 ILE HD1# . 25446 1 376 . 1 1 36 36 ILE HD12 H 1 0.416 . . . . . . A 36 ILE HD1# . 25446 1 377 . 1 1 36 36 ILE HD13 H 1 0.416 . . . . . . A 36 ILE HD1# . 25446 1 378 . 1 1 36 36 ILE CA C 13 60.576 . . . . . . A 36 ILE CA . 25446 1 379 . 1 1 36 36 ILE CB C 13 39.225 . . . . . . A 36 ILE CB . 25446 1 380 . 1 1 36 36 ILE CG1 C 13 26.300 . . . . . . A 36 ILE CG1 . 25446 1 381 . 1 1 36 36 ILE CG2 C 13 16.849 . . . . . . A 36 ILE CG2 . 25446 1 382 . 1 1 36 36 ILE CD1 C 13 13.070 . . . . . . A 36 ILE CD1 . 25446 1 383 . 1 1 36 36 ILE N N 15 116.154 . . . . . . A 36 ILE N . 25446 1 384 . 1 1 37 37 ASP H H 1 7.921 . . . . . . A 37 ASP H . 25446 1 385 . 1 1 37 37 ASP HA H 1 4.729 . . . . . . A 37 ASP HA . 25446 1 386 . 1 1 37 37 ASP HB2 H 1 2.711 . . . . . . A 37 ASP HB2 . 25446 1 387 . 1 1 37 37 ASP HB3 H 1 3.297 . . . . . . A 37 ASP HB3 . 25446 1 388 . 1 1 37 37 ASP CA C 13 51.637 . . . . . . A 37 ASP CA . 25446 1 389 . 1 1 37 37 ASP CB C 13 41.251 . . . . . . A 37 ASP CB . 25446 1 390 . 1 1 37 37 ASP N N 15 126.730 . . . . . . A 37 ASP N . 25446 1 391 . 1 1 38 38 SER CA C 13 61.062 . . . . . . . 38 SAT CA . 25446 1 392 . 1 1 38 38 SER HA H 1 4.122 . . . . . . . 38 SAT HA . 25446 1 393 . 1 1 38 38 SER H H 1 8.707 . . . . . . . 38 SAT HN . 25446 1 394 . 1 1 38 38 SER N N 15 113.176 . . . . . . . 38 SAT N . 25446 1 395 . 1 1 39 39 LEU H H 1 7.675 . . . . . . A 39 LEU H . 25446 1 396 . 1 1 39 39 LEU HA H 1 4.273 . . . . . . A 39 LEU HA . 25446 1 397 . 1 1 39 39 LEU HB2 H 1 1.691 . . . . . . A 39 LEU HB2 . 25446 1 398 . 1 1 39 39 LEU HB3 H 1 1.923 . . . . . . A 39 LEU HB3 . 25446 1 399 . 1 1 39 39 LEU HG H 1 0.000 . . . . . . A 39 LEU HG . 25446 1 400 . 1 1 39 39 LEU HD11 H 1 0.955 . . . . . . A 39 LEU HD1# . 25446 1 401 . 1 1 39 39 LEU HD12 H 1 0.955 . . . . . . A 39 LEU HD1# . 25446 1 402 . 1 1 39 39 LEU HD13 H 1 0.955 . . . . . . A 39 LEU HD1# . 25446 1 403 . 1 1 39 39 LEU HD21 H 1 0.998 . . . . . . A 39 LEU HD2# . 25446 1 404 . 1 1 39 39 LEU HD22 H 1 0.998 . . . . . . A 39 LEU HD2# . 25446 1 405 . 1 1 39 39 LEU HD23 H 1 0.998 . . . . . . A 39 LEU HD2# . 25446 1 406 . 1 1 39 39 LEU CA C 13 57.370 . . . . . . A 39 LEU CA . 25446 1 407 . 1 1 39 39 LEU CB C 13 41.259 . . . . . . A 39 LEU CB . 25446 1 408 . 1 1 39 39 LEU CD1 C 13 25.067 . . . . . . A 39 LEU CD1 . 25446 1 409 . 1 1 39 39 LEU CD2 C 13 24.898 . . . . . . A 39 LEU CD2 . 25446 1 410 . 1 1 39 39 LEU N N 15 122.521 . . . . . . A 39 LEU N . 25446 1 411 . 1 1 40 40 GLY H H 1 8.776 . . . . . . A 40 GLY H . 25446 1 412 . 1 1 40 40 GLY HA2 H 1 4.012 . . . . . . A 40 GLY HA2 . 25446 1 413 . 1 1 40 40 GLY HA3 H 1 4.093 . . . . . . A 40 GLY HA3 . 25446 1 414 . 1 1 40 40 GLY CA C 13 48.120 . . . . . . A 40 GLY CA . 25446 1 415 . 1 1 40 40 GLY N N 15 111.971 . . . . . . A 40 GLY N . 25446 1 416 . 1 1 41 41 LEU H H 1 8.551 . . . . . . A 41 LEU H . 25446 1 417 . 1 1 41 41 LEU HA H 1 3.845 . . . . . . A 41 LEU HA . 25446 1 418 . 1 1 41 41 LEU HB2 H 1 1.569 . . . . . . A 41 LEU HB2 . 25446 1 419 . 1 1 41 41 LEU HB3 H 1 1.700 . . . . . . A 41 LEU HB3 . 25446 1 420 . 1 1 41 41 LEU HG H 1 1.545 . . . . . . A 41 LEU HG . 25446 1 421 . 1 1 41 41 LEU HD11 H 1 0.763 . . . . . . A 41 LEU HD1# . 25446 1 422 . 1 1 41 41 LEU HD12 H 1 0.763 . . . . . . A 41 LEU HD1# . 25446 1 423 . 1 1 41 41 LEU HD13 H 1 0.763 . . . . . . A 41 LEU HD1# . 25446 1 424 . 1 1 41 41 LEU CA C 13 58.265 . . . . . . A 41 LEU CA . 25446 1 425 . 1 1 41 41 LEU CB C 13 41.579 . . . . . . A 41 LEU CB . 25446 1 426 . 1 1 41 41 LEU CG C 13 26.863 . . . . . . A 41 LEU CG . 25446 1 427 . 1 1 41 41 LEU CD1 C 13 24.540 . . . . . . A 41 LEU CD1 . 25446 1 428 . 1 1 41 41 LEU CD2 C 13 24.540 . . . . . . A 41 LEU CD2 . 25446 1 429 . 1 1 41 41 LEU N N 15 122.579 . . . . . . A 41 LEU N . 25446 1 430 . 1 1 42 42 LEU H H 1 7.213 . . . . . . A 42 LEU H . 25446 1 431 . 1 1 42 42 LEU HA H 1 4.009 . . . . . . A 42 LEU HA . 25446 1 432 . 1 1 42 42 LEU HB2 H 1 1.585 . . . . . . A 42 LEU HB2 . 25446 1 433 . 1 1 42 42 LEU HB3 H 1 2.060 . . . . . . A 42 LEU HB3 . 25446 1 434 . 1 1 42 42 LEU HG H 1 1.988 . . . . . . A 42 LEU HG . 25446 1 435 . 1 1 42 42 LEU HD11 H 1 0.911 . . . . . . A 42 LEU HD1# . 25446 1 436 . 1 1 42 42 LEU HD12 H 1 0.911 . . . . . . A 42 LEU HD1# . 25446 1 437 . 1 1 42 42 LEU HD13 H 1 0.911 . . . . . . A 42 LEU HD1# . 25446 1 438 . 1 1 42 42 LEU HD21 H 1 0.995 . . . . . . A 42 LEU HD2# . 25446 1 439 . 1 1 42 42 LEU HD22 H 1 0.995 . . . . . . A 42 LEU HD2# . 25446 1 440 . 1 1 42 42 LEU HD23 H 1 0.995 . . . . . . A 42 LEU HD2# . 25446 1 441 . 1 1 42 42 LEU CA C 13 58.101 . . . . . . A 42 LEU CA . 25446 1 442 . 1 1 42 42 LEU CB C 13 40.947 . . . . . . A 42 LEU CB . 25446 1 443 . 1 1 42 42 LEU CD1 C 13 25.289 . . . . . . A 42 LEU CD1 . 25446 1 444 . 1 1 42 42 LEU CD2 C 13 25.289 . . . . . . A 42 LEU CD2 . 25446 1 445 . 1 1 42 42 LEU N N 15 116.126 . . . . . . A 42 LEU N . 25446 1 446 . 1 1 43 43 LYS H H 1 7.664 . . . . . . A 43 LYS H . 25446 1 447 . 1 1 43 43 LYS HA H 1 4.282 . . . . . . A 43 LYS HA . 25446 1 448 . 1 1 43 43 LYS HB2 H 1 2.132 . . . . . . A 43 LYS HB2 . 25446 1 449 . 1 1 43 43 LYS HB3 H 1 2.420 . . . . . . A 43 LYS HB3 . 25446 1 450 . 1 1 43 43 LYS HG2 H 1 1.568 . . . . . . A 43 LYS HG2 . 25446 1 451 . 1 1 43 43 LYS HG3 H 1 1.764 . . . . . . A 43 LYS HG3 . 25446 1 452 . 1 1 43 43 LYS HD2 H 1 1.698 . . . . . . A 43 LYS HD# . 25446 1 453 . 1 1 43 43 LYS HD3 H 1 1.698 . . . . . . A 43 LYS HD# . 25446 1 454 . 1 1 43 43 LYS HE2 H 1 2.919 . . . . . . A 43 LYS HE# . 25446 1 455 . 1 1 43 43 LYS HE3 H 1 2.919 . . . . . . A 43 LYS HE# . 25446 1 456 . 1 1 43 43 LYS CA C 13 59.570 . . . . . . A 43 LYS CA . 25446 1 457 . 1 1 43 43 LYS CB C 13 32.537 . . . . . . A 43 LYS CB . 25446 1 458 . 1 1 43 43 LYS CG C 13 25.470 . . . . . . A 43 LYS CG . 25446 1 459 . 1 1 43 43 LYS CD C 13 29.555 . . . . . . A 43 LYS CD . 25446 1 460 . 1 1 43 43 LYS CE C 13 41.889 . . . . . . A 43 LYS CE . 25446 1 461 . 1 1 43 43 LYS N N 15 119.793 . . . . . . A 43 LYS N . 25446 1 462 . 1 1 44 44 VAL H H 1 8.278 . . . . . . A 44 VAL H . 25446 1 463 . 1 1 44 44 VAL HA H 1 3.937 . . . . . . A 44 VAL HA . 25446 1 464 . 1 1 44 44 VAL HB H 1 2.424 . . . . . . A 44 VAL HB . 25446 1 465 . 1 1 44 44 VAL HG11 H 1 0.927 . . . . . . A 44 VAL HG1# . 25446 1 466 . 1 1 44 44 VAL HG12 H 1 0.927 . . . . . . A 44 VAL HG1# . 25446 1 467 . 1 1 44 44 VAL HG13 H 1 0.927 . . . . . . A 44 VAL HG1# . 25446 1 468 . 1 1 44 44 VAL HG21 H 1 1.312 . . . . . . A 44 VAL HG2# . 25446 1 469 . 1 1 44 44 VAL HG22 H 1 1.312 . . . . . . A 44 VAL HG2# . 25446 1 470 . 1 1 44 44 VAL HG23 H 1 1.312 . . . . . . A 44 VAL HG2# . 25446 1 471 . 1 1 44 44 VAL CA C 13 66.818 . . . . . . A 44 VAL CA . 25446 1 472 . 1 1 44 44 VAL CB C 13 31.559 . . . . . . A 44 VAL CB . 25446 1 473 . 1 1 44 44 VAL CG2 C 13 22.746 . . . . . . A 44 VAL CG2 . 25446 1 474 . 1 1 44 44 VAL N N 15 121.147 . . . . . . A 44 VAL N . 25446 1 475 . 1 1 45 45 ILE H H 1 8.127 . . . . . . A 45 ILE H . 25446 1 476 . 1 1 45 45 ILE HA H 1 3.405 . . . . . . A 45 ILE HA . 25446 1 477 . 1 1 45 45 ILE HB H 1 1.718 . . . . . . A 45 ILE HB . 25446 1 478 . 1 1 45 45 ILE HG12 H 1 0.000 . . . . . . A 45 ILE HG12 . 25446 1 479 . 1 1 45 45 ILE HG13 H 1 1.334 . . . . . . A 45 ILE HG13 . 25446 1 480 . 1 1 45 45 ILE HG21 H 1 0.845 . . . . . . A 45 ILE HG2# . 25446 1 481 . 1 1 45 45 ILE HG22 H 1 0.845 . . . . . . A 45 ILE HG2# . 25446 1 482 . 1 1 45 45 ILE HG23 H 1 0.845 . . . . . . A 45 ILE HG2# . 25446 1 483 . 1 1 45 45 ILE HD11 H 1 0.585 . . . . . . A 45 ILE HD1# . 25446 1 484 . 1 1 45 45 ILE HD12 H 1 0.585 . . . . . . A 45 ILE HD1# . 25446 1 485 . 1 1 45 45 ILE HD13 H 1 0.585 . . . . . . A 45 ILE HD1# . 25446 1 486 . 1 1 45 45 ILE CA C 13 66.061 . . . . . . A 45 ILE CA . 25446 1 487 . 1 1 45 45 ILE CB C 13 38.239 . . . . . . A 45 ILE CB . 25446 1 488 . 1 1 45 45 ILE CG2 C 13 17.411 . . . . . . A 45 ILE CG2 . 25446 1 489 . 1 1 45 45 ILE CD1 C 13 13.609 . . . . . . A 45 ILE CD1 . 25446 1 490 . 1 1 45 45 ILE N N 15 119.222 . . . . . . A 45 ILE N . 25446 1 491 . 1 1 46 46 ALA H H 1 7.811 . . . . . . A 46 ALA H . 25446 1 492 . 1 1 46 46 ALA HA H 1 4.232 . . . . . . A 46 ALA HA . 25446 1 493 . 1 1 46 46 ALA HB1 H 1 1.555 . . . . . . A 46 ALA HB# . 25446 1 494 . 1 1 46 46 ALA HB2 H 1 1.555 . . . . . . A 46 ALA HB# . 25446 1 495 . 1 1 46 46 ALA HB3 H 1 1.555 . . . . . . A 46 ALA HB# . 25446 1 496 . 1 1 46 46 ALA CA C 13 54.960 . . . . . . A 46 ALA CA . 25446 1 497 . 1 1 46 46 ALA CB C 13 18.340 . . . . . . A 46 ALA CB . 25446 1 498 . 1 1 46 46 ALA N N 15 121.011 . . . . . . A 46 ALA N . 25446 1 499 . 1 1 47 47 TRP H H 1 8.094 . . . . . . A 47 TRP H . 25446 1 500 . 1 1 47 47 TRP HA H 1 4.235 . . . . . . A 47 TRP HA . 25446 1 501 . 1 1 47 47 TRP HB2 H 1 2.976 . . . . . . A 47 TRP HB2 . 25446 1 502 . 1 1 47 47 TRP HB3 H 1 3.018 . . . . . . A 47 TRP HB3 . 25446 1 503 . 1 1 47 47 TRP HE1 H 1 9.948 . . . . . . A 47 TRP HE1 . 25446 1 504 . 1 1 47 47 TRP HE3 H 1 7.250 . . . . . . A 47 TRP HE3 . 25446 1 505 . 1 1 47 47 TRP HZ3 H 1 6.878 . . . . . . A 47 TRP HZ3 . 25446 1 506 . 1 1 47 47 TRP HH2 H 1 6.941 . . . . . . A 47 TRP HH2 . 25446 1 507 . 1 1 47 47 TRP CA C 13 61.834 . . . . . . A 47 TRP CA . 25446 1 508 . 1 1 47 47 TRP CB C 13 28.220 . . . . . . A 47 TRP CB . 25446 1 509 . 1 1 47 47 TRP N N 15 121.158 . . . . . . A 47 TRP N . 25446 1 510 . 1 1 47 47 TRP NE1 N 15 128.467 . . . . . . A 47 TRP NE1 . 25446 1 511 . 1 1 48 48 LEU H H 1 8.704 . . . . . . A 48 LEU H . 25446 1 512 . 1 1 48 48 LEU HA H 1 3.573 . . . . . . A 48 LEU HA . 25446 1 513 . 1 1 48 48 LEU HB2 H 1 1.306 . . . . . . A 48 LEU HB2 . 25446 1 514 . 1 1 48 48 LEU HB3 H 1 2.198 . . . . . . A 48 LEU HB3 . 25446 1 515 . 1 1 48 48 LEU HG H 1 2.240 . . . . . . A 48 LEU HG . 25446 1 516 . 1 1 48 48 LEU HD11 H 1 0.859 . . . . . . A 48 LEU HD1# . 25446 1 517 . 1 1 48 48 LEU HD12 H 1 0.859 . . . . . . A 48 LEU HD1# . 25446 1 518 . 1 1 48 48 LEU HD13 H 1 0.859 . . . . . . A 48 LEU HD1# . 25446 1 519 . 1 1 48 48 LEU HD21 H 1 0.893 . . . . . . A 48 LEU HD2# . 25446 1 520 . 1 1 48 48 LEU HD22 H 1 0.893 . . . . . . A 48 LEU HD2# . 25446 1 521 . 1 1 48 48 LEU HD23 H 1 0.893 . . . . . . A 48 LEU HD2# . 25446 1 522 . 1 1 48 48 LEU CA C 13 58.192 . . . . . . A 48 LEU CA . 25446 1 523 . 1 1 48 48 LEU CB C 13 42.254 . . . . . . A 48 LEU CB . 25446 1 524 . 1 1 48 48 LEU CG C 13 26.356 . . . . . . A 48 LEU CG . 25446 1 525 . 1 1 48 48 LEU CD1 C 13 24.453 . . . . . . A 48 LEU CD1 . 25446 1 526 . 1 1 48 48 LEU CD2 C 13 27.513 . . . . . . A 48 LEU CD2 . 25446 1 527 . 1 1 48 48 LEU N N 15 118.890 . . . . . . A 48 LEU N . 25446 1 528 . 1 1 49 49 GLU H H 1 7.808 . . . . . . A 49 GLU H . 25446 1 529 . 1 1 49 49 GLU HA H 1 4.046 . . . . . . A 49 GLU HA . 25446 1 530 . 1 1 49 49 GLU HB2 H 1 2.162 . . . . . . A 49 GLU HB2 . 25446 1 531 . 1 1 49 49 GLU HB3 H 1 2.266 . . . . . . A 49 GLU HB3 . 25446 1 532 . 1 1 49 49 GLU HG2 H 1 2.211 . . . . . . A 49 GLU HG2 . 25446 1 533 . 1 1 49 49 GLU HG3 H 1 2.234 . . . . . . A 49 GLU HG3 . 25446 1 534 . 1 1 49 49 GLU CA C 13 59.708 . . . . . . A 49 GLU CA . 25446 1 535 . 1 1 49 49 GLU CB C 13 29.616 . . . . . . A 49 GLU CB . 25446 1 536 . 1 1 49 49 GLU N N 15 118.917 . . . . . . A 49 GLU N . 25446 1 537 . 1 1 50 50 ASP H H 1 7.677 . . . . . . A 50 ASP H . 25446 1 538 . 1 1 50 50 ASP HA H 1 4.240 . . . . . . A 50 ASP HA . 25446 1 539 . 1 1 50 50 ASP HB2 H 1 2.506 . . . . . . A 50 ASP HB2 . 25446 1 540 . 1 1 50 50 ASP HB3 H 1 2.663 . . . . . . A 50 ASP HB3 . 25446 1 541 . 1 1 50 50 ASP CA C 13 57.009 . . . . . . A 50 ASP CA . 25446 1 542 . 1 1 50 50 ASP CB C 13 42.377 . . . . . . A 50 ASP CB . 25446 1 543 . 1 1 50 50 ASP N N 15 119.614 . . . . . . A 50 ASP N . 25446 1 544 . 1 1 51 51 ARG H H 1 8.876 . . . . . . A 51 ARG H . 25446 1 545 . 1 1 51 51 ARG HA H 1 3.725 . . . . . . A 51 ARG HA . 25446 1 546 . 1 1 51 51 ARG HB2 H 1 0.217 . . . . . . A 51 ARG HB2 . 25446 1 547 . 1 1 51 51 ARG HB3 H 1 0.622 . . . . . . A 51 ARG HB3 . 25446 1 548 . 1 1 51 51 ARG HG2 H 1 -0.254 . . . . . . A 51 ARG HG2 . 25446 1 549 . 1 1 51 51 ARG HG3 H 1 0.430 . . . . . . A 51 ARG HG3 . 25446 1 550 . 1 1 51 51 ARG HD2 H 1 2.679 . . . . . . A 51 ARG HD2 . 25446 1 551 . 1 1 51 51 ARG HD3 H 1 2.847 . . . . . . A 51 ARG HD3 . 25446 1 552 . 1 1 51 51 ARG HH11 H 1 6.991 . . . . . . A 51 ARG HH11 . 25446 1 553 . 1 1 51 51 ARG CA C 13 56.288 . . . . . . A 51 ARG CA . 25446 1 554 . 1 1 51 51 ARG CB C 13 29.284 . . . . . . A 51 ARG CB . 25446 1 555 . 1 1 51 51 ARG CG C 13 25.586 . . . . . . A 51 ARG CG . 25446 1 556 . 1 1 51 51 ARG N N 15 116.918 . . . . . . A 51 ARG N . 25446 1 557 . 1 1 51 51 ARG NE N 15 117.547 . . . . . . A 51 ARG NE . 25446 1 558 . 1 1 52 52 PHE H H 1 7.330 . . . . . . A 52 PHE H . 25446 1 559 . 1 1 52 52 PHE HA H 1 4.657 . . . . . . A 52 PHE HA . 25446 1 560 . 1 1 52 52 PHE HB2 H 1 2.633 . . . . . . A 52 PHE HB2 . 25446 1 561 . 1 1 52 52 PHE HB3 H 1 3.096 . . . . . . A 52 PHE HB3 . 25446 1 562 . 1 1 52 52 PHE CA C 13 57.050 . . . . . . A 52 PHE CA . 25446 1 563 . 1 1 52 52 PHE CB C 13 40.752 . . . . . . A 52 PHE CB . 25446 1 564 . 1 1 52 52 PHE N N 15 112.278 . . . . . . A 52 PHE N . 25446 1 565 . 1 1 53 53 GLY H H 1 7.411 . . . . . . A 53 GLY H . 25446 1 566 . 1 1 53 53 GLY HA2 H 1 3.943 . . . . . . A 53 GLY HA2 . 25446 1 567 . 1 1 53 53 GLY HA3 H 1 3.991 . . . . . . A 53 GLY HA3 . 25446 1 568 . 1 1 53 53 GLY CA C 13 46.646 . . . . . . A 53 GLY CA . 25446 1 569 . 1 1 53 53 GLY N N 15 109.717 . . . . . . A 53 GLY N . 25446 1 570 . 1 1 54 54 ILE H H 1 6.901 . . . . . . A 54 ILE H . 25446 1 571 . 1 1 54 54 ILE HA H 1 3.943 . . . . . . A 54 ILE HA . 25446 1 572 . 1 1 54 54 ILE HB H 1 1.456 . . . . . . A 54 ILE HB . 25446 1 573 . 1 1 54 54 ILE HG12 H 1 1.371 . . . . . . A 54 ILE HG1# . 25446 1 574 . 1 1 54 54 ILE HG13 H 1 1.371 . . . . . . A 54 ILE HG1# . 25446 1 575 . 1 1 54 54 ILE HG21 H 1 0.826 . . . . . . A 54 ILE HG2# . 25446 1 576 . 1 1 54 54 ILE HG22 H 1 0.826 . . . . . . A 54 ILE HG2# . 25446 1 577 . 1 1 54 54 ILE HG23 H 1 0.826 . . . . . . A 54 ILE HG2# . 25446 1 578 . 1 1 54 54 ILE HD11 H 1 0.681 . . . . . . A 54 ILE HD1 . 25446 1 579 . 1 1 54 54 ILE HD12 H 1 0.681 . . . . . . A 54 ILE HD1 . 25446 1 580 . 1 1 54 54 ILE HD13 H 1 0.681 . . . . . . A 54 ILE HD1 . 25446 1 581 . 1 1 54 54 ILE CA C 13 60.600 . . . . . . A 54 ILE CA . 25446 1 582 . 1 1 54 54 ILE CB C 13 39.509 . . . . . . A 54 ILE CB . 25446 1 583 . 1 1 54 54 ILE CG2 C 13 17.499 . . . . . . A 54 ILE CG2 . 25446 1 584 . 1 1 54 54 ILE CD1 C 13 15.225 . . . . . . A 54 ILE CD1 . 25446 1 585 . 1 1 54 54 ILE N N 15 119.148 . . . . . . A 54 ILE N . 25446 1 586 . 1 1 55 55 ALA H H 1 8.538 . . . . . . A 55 ALA H . 25446 1 587 . 1 1 55 55 ALA HA H 1 4.402 . . . . . . A 55 ALA HA . 25446 1 588 . 1 1 55 55 ALA HB1 H 1 1.396 . . . . . . A 55 ALA HB# . 25446 1 589 . 1 1 55 55 ALA HB2 H 1 1.396 . . . . . . A 55 ALA HB# . 25446 1 590 . 1 1 55 55 ALA HB3 H 1 1.396 . . . . . . A 55 ALA HB# . 25446 1 591 . 1 1 55 55 ALA CA C 13 51.648 . . . . . . A 55 ALA CA . 25446 1 592 . 1 1 55 55 ALA N N 15 129.774 . . . . . . A 55 ALA N . 25446 1 593 . 1 1 56 56 ALA H H 1 8.620 . . . . . . A 56 ALA H . 25446 1 594 . 1 1 56 56 ALA HA H 1 4.273 . . . . . . A 56 ALA HA . 25446 1 595 . 1 1 56 56 ALA HB1 H 1 1.380 . . . . . . A 56 ALA HB# . 25446 1 596 . 1 1 56 56 ALA HB2 H 1 1.380 . . . . . . A 56 ALA HB# . 25446 1 597 . 1 1 56 56 ALA HB3 H 1 1.380 . . . . . . A 56 ALA HB# . 25446 1 598 . 1 1 56 56 ALA CA C 13 53.612 . . . . . . A 56 ALA CA . 25446 1 599 . 1 1 56 56 ALA CB C 13 19.122 . . . . . . A 56 ALA CB . 25446 1 600 . 1 1 56 56 ALA N N 15 126.034 . . . . . . A 56 ALA N . 25446 1 601 . 1 1 57 57 ASP H H 1 8.321 . . . . . . A 57 ASP H . 25446 1 602 . 1 1 57 57 ASP HA H 1 4.476 . . . . . . A 57 ASP HA . 25446 1 603 . 1 1 57 57 ASP HB2 H 1 2.636 . . . . . . A 57 ASP HB# . 25446 1 604 . 1 1 57 57 ASP HB3 H 1 2.636 . . . . . . A 57 ASP HB# . 25446 1 605 . 1 1 57 57 ASP CA C 13 55.170 . . . . . . A 57 ASP CA . 25446 1 606 . 1 1 57 57 ASP N N 15 115.649 . . . . . . A 57 ASP N . 25446 1 607 . 1 1 58 58 ASP H H 1 7.971 . . . . . . A 58 ASP H . 25446 1 608 . 1 1 58 58 ASP HA H 1 4.668 . . . . . . A 58 ASP HA . 25446 1 609 . 1 1 58 58 ASP HB2 H 1 2.777 . . . . . . A 58 ASP HB# . 25446 1 610 . 1 1 58 58 ASP HB3 H 1 2.777 . . . . . . A 58 ASP HB# . 25446 1 611 . 1 1 58 58 ASP CA C 13 54.802 . . . . . . A 58 ASP CA . 25446 1 612 . 1 1 58 58 ASP N N 15 118.298 . . . . . . A 58 ASP N . 25446 1 613 . 1 1 59 59 VAL H H 1 7.700 . . . . . . A 59 VAL H . 25446 1 614 . 1 1 59 59 VAL HA H 1 4.209 . . . . . . A 59 VAL HA . 25446 1 615 . 1 1 59 59 VAL HB H 1 2.173 . . . . . . A 59 VAL HB . 25446 1 616 . 1 1 59 59 VAL HG11 H 1 0.950 . . . . . . A 59 VAL HG# . 25446 1 617 . 1 1 59 59 VAL HG12 H 1 0.950 . . . . . . A 59 VAL HG# . 25446 1 618 . 1 1 59 59 VAL HG13 H 1 0.950 . . . . . . A 59 VAL HG# . 25446 1 619 . 1 1 59 59 VAL HG21 H 1 0.950 . . . . . . A 59 VAL HG# . 25446 1 620 . 1 1 59 59 VAL HG22 H 1 0.950 . . . . . . A 59 VAL HG# . 25446 1 621 . 1 1 59 59 VAL HG23 H 1 0.950 . . . . . . A 59 VAL HG# . 25446 1 622 . 1 1 59 59 VAL CA C 13 62.070 . . . . . . A 59 VAL CA . 25446 1 623 . 1 1 59 59 VAL CB C 13 33.330 . . . . . . A 59 VAL CB . 25446 1 624 . 1 1 59 59 VAL N N 15 118.443 . . . . . . A 59 VAL N . 25446 1 625 . 1 1 60 60 GLU H H 1 8.416 . . . . . . A 60 GLU H . 25446 1 626 . 1 1 60 60 GLU HA H 1 4.283 . . . . . . A 60 GLU HA . 25446 1 627 . 1 1 60 60 GLU HB2 H 1 2.075 . . . . . . A 60 GLU HB2 . 25446 1 628 . 1 1 60 60 GLU HG2 H 1 2.213 . . . . . . A 60 GLU HG2 . 25446 1 629 . 1 1 60 60 GLU HG3 H 1 2.328 . . . . . . A 60 GLU HG3 . 25446 1 630 . 1 1 60 60 GLU CA C 13 56.318 . . . . . . A 60 GLU CA . 25446 1 631 . 1 1 60 60 GLU CB C 13 29.877 . . . . . . A 60 GLU CB . 25446 1 632 . 1 1 60 60 GLU CG C 13 36.345 . . . . . . A 60 GLU CG . 25446 1 633 . 1 1 60 60 GLU N N 15 122.777 . . . . . . A 60 GLU N . 25446 1 634 . 1 1 61 61 LEU H H 1 8.249 . . . . . . A 61 LEU H . 25446 1 635 . 1 1 61 61 LEU HA H 1 4.357 . . . . . . A 61 LEU HA . 25446 1 636 . 1 1 61 61 LEU HB2 H 1 1.561 . . . . . . A 61 LEU HB2 . 25446 1 637 . 1 1 61 61 LEU HB3 H 1 1.718 . . . . . . A 61 LEU HB3 . 25446 1 638 . 1 1 61 61 LEU HD11 H 1 0.871 . . . . . . A 61 LEU HD1# . 25446 1 639 . 1 1 61 61 LEU HD12 H 1 0.871 . . . . . . A 61 LEU HD1# . 25446 1 640 . 1 1 61 61 LEU HD13 H 1 0.871 . . . . . . A 61 LEU HD1# . 25446 1 641 . 1 1 61 61 LEU HD21 H 1 0.926 . . . . . . A 61 LEU HD2# . 25446 1 642 . 1 1 61 61 LEU HD22 H 1 0.926 . . . . . . A 61 LEU HD2# . 25446 1 643 . 1 1 61 61 LEU HD23 H 1 0.926 . . . . . . A 61 LEU HD2# . 25446 1 644 . 1 1 61 61 LEU CA C 13 55.162 . . . . . . A 61 LEU CA . 25446 1 645 . 1 1 61 61 LEU CB C 13 41.845 . . . . . . A 61 LEU CB . 25446 1 646 . 1 1 61 61 LEU CG C 13 0.000 . . . . . . A 61 LEU CG . 25446 1 647 . 1 1 61 61 LEU N N 15 124.910 . . . . . . A 61 LEU N . 25446 1 648 . 1 1 62 62 SER H H 1 8.025 . . . . . . A 62 SER H . 25446 1 649 . 1 1 62 62 SER HA H 1 4.816 . . . . . . A 62 SER HA . 25446 1 650 . 1 1 62 62 SER HB2 H 1 3.670 . . . . . . A 62 SER HB2 . 25446 1 651 . 1 1 62 62 SER HB3 H 1 3.833 . . . . . . A 62 SER HB3 . 25446 1 652 . 1 1 62 62 SER CB C 13 63.963 . . . . . . A 62 SER CB . 25446 1 653 . 1 1 62 62 SER N N 15 118.228 . . . . . . A 62 SER N . 25446 1 654 . 1 1 63 63 PRO HA H 1 4.254 . . . . . . A 63 PRO HA . 25446 1 655 . 1 1 63 63 PRO HB3 H 1 2.269 . . . . . . A 63 PRO HB3 . 25446 1 656 . 1 1 63 63 PRO HG2 H 1 1.988 . . . . . . A 63 PRO HG# . 25446 1 657 . 1 1 63 63 PRO HG3 H 1 1.988 . . . . . . A 63 PRO HG# . 25446 1 658 . 1 1 63 63 PRO HD2 H 1 3.838 . . . . . . A 63 PRO HD# . 25446 1 659 . 1 1 63 63 PRO HD3 H 1 3.838 . . . . . . A 63 PRO HD# . 25446 1 660 . 1 1 63 63 PRO CA C 13 64.894 . . . . . . A 63 PRO CA . 25446 1 661 . 1 1 63 63 PRO CD C 13 50.941 . . . . . . A 63 PRO CD . 25446 1 662 . 1 1 64 64 GLU H H 1 8.310 . . . . . . A 64 GLU H . 25446 1 663 . 1 1 64 64 GLU HA H 1 3.867 . . . . . . A 64 GLU HA . 25446 1 664 . 1 1 64 64 GLU HB3 H 1 1.829 . . . . . . A 64 GLU HB3 . 25446 1 665 . 1 1 64 64 GLU HG2 H 1 1.935 . . . . . . A 64 GLU HG2 . 25446 1 666 . 1 1 64 64 GLU HG3 H 1 2.057 . . . . . . A 64 GLU HG3 . 25446 1 667 . 1 1 64 64 GLU CA C 13 58.746 . . . . . . A 64 GLU CA . 25446 1 668 . 1 1 64 64 GLU CB C 13 28.707 . . . . . . A 64 GLU CB . 25446 1 669 . 1 1 64 64 GLU CG C 13 35.543 . . . . . . A 64 GLU CG . 25446 1 670 . 1 1 64 64 GLU N N 15 116.457 . . . . . . A 64 GLU N . 25446 1 671 . 1 1 65 65 HIS H H 1 7.324 . . . . . . A 65 HIS H . 25446 1 672 . 1 1 65 65 HIS HA H 1 4.297 . . . . . . A 65 HIS HA . 25446 1 673 . 1 1 65 65 HIS HB2 H 1 1.716 . . . . . . A 65 HIS HB2 . 25446 1 674 . 1 1 65 65 HIS HB3 H 1 2.164 . . . . . . A 65 HIS HB3 . 25446 1 675 . 1 1 65 65 HIS HD2 H 1 7.034 . . . . . . A 65 HIS HD2 . 25446 1 676 . 1 1 65 65 HIS CA C 13 57.365 . . . . . . A 65 HIS CA . 25446 1 677 . 1 1 65 65 HIS CB C 13 29.607 . . . . . . A 65 HIS CB . 25446 1 678 . 1 1 65 65 HIS N N 15 114.998 . . . . . . A 65 HIS N . 25446 1 679 . 1 1 66 66 PHE H H 1 7.245 . . . . . . A 66 PHE H . 25446 1 680 . 1 1 66 66 PHE HA H 1 4.782 . . . . . . A 66 PHE HA . 25446 1 681 . 1 1 66 66 PHE HB2 H 1 2.569 . . . . . . A 66 PHE HB2 . 25446 1 682 . 1 1 66 66 PHE HB3 H 1 3.289 . . . . . . A 66 PHE HB3 . 25446 1 683 . 1 1 66 66 PHE HD1 H 1 7.004 . . . . . . A 66 PHE HD# . 25446 1 684 . 1 1 66 66 PHE HD2 H 1 7.004 . . . . . . A 66 PHE HD# . 25446 1 685 . 1 1 66 66 PHE HE1 H 1 6.596 . . . . . . A 66 PHE HE# . 25446 1 686 . 1 1 66 66 PHE HE2 H 1 6.596 . . . . . . A 66 PHE HE# . 25446 1 687 . 1 1 66 66 PHE HZ H 1 6.792 . . . . . . A 66 PHE HZ . 25446 1 688 . 1 1 66 66 PHE CA C 13 55.666 . . . . . . A 66 PHE CA . 25446 1 689 . 1 1 66 66 PHE CB C 13 38.984 . . . . . . A 66 PHE CB . 25446 1 690 . 1 1 66 66 PHE N N 15 115.965 . . . . . . A 66 PHE N . 25446 1 691 . 1 1 67 67 ARG H H 1 6.632 . . . . . . A 67 ARG H . 25446 1 692 . 1 1 67 67 ARG HA H 1 4.084 . . . . . . A 67 ARG HA . 25446 1 693 . 1 1 67 67 ARG HB2 H 1 1.782 . . . . . . A 67 ARG HB2 . 25446 1 694 . 1 1 67 67 ARG HB3 H 1 2.000 . . . . . . A 67 ARG HB3 . 25446 1 695 . 1 1 67 67 ARG HG2 H 1 1.541 . . . . . . A 67 ARG HG2 . 25446 1 696 . 1 1 67 67 ARG HG3 H 1 1.760 . . . . . . A 67 ARG HG3 . 25446 1 697 . 1 1 67 67 ARG HD2 H 1 3.226 . . . . . . A 67 ARG HD# . 25446 1 698 . 1 1 67 67 ARG HD3 H 1 3.226 . . . . . . A 67 ARG HD# . 25446 1 699 . 1 1 67 67 ARG HE H 1 8.151 . . . . . . A 67 ARG HE . 25446 1 700 . 1 1 67 67 ARG CA C 13 58.291 . . . . . . A 67 ARG CA . 25446 1 701 . 1 1 67 67 ARG CB C 13 31.637 . . . . . . A 67 ARG CB . 25446 1 702 . 1 1 67 67 ARG CG C 13 28.273 . . . . . . A 67 ARG CG . 25446 1 703 . 1 1 67 67 ARG CD C 13 43.192 . . . . . . A 67 ARG CD . 25446 1 704 . 1 1 67 67 ARG N N 15 112.179 . . . . . . A 67 ARG N . 25446 1 705 . 1 1 68 68 SER H H 1 8.139 . . . . . . A 68 SER H . 25446 1 706 . 1 1 68 68 SER HA H 1 4.985 . . . . . . A 68 SER HA . 25446 1 707 . 1 1 68 68 SER HB2 H 1 3.785 . . . . . . A 68 SER HB2 . 25446 1 708 . 1 1 68 68 SER HB3 H 1 4.384 . . . . . . A 68 SER HB3 . 25446 1 709 . 1 1 68 68 SER CA C 13 55.664 . . . . . . A 68 SER CA . 25446 1 710 . 1 1 68 68 SER CB C 13 67.608 . . . . . . A 68 SER CB . 25446 1 711 . 1 1 68 68 SER N N 15 109.181 . . . . . . A 68 SER N . 25446 1 712 . 1 1 69 69 ILE H H 1 9.770 . . . . . . A 69 ILE H . 25446 1 713 . 1 1 69 69 ILE HA H 1 3.682 . . . . . . A 69 ILE HA . 25446 1 714 . 1 1 69 69 ILE HB H 1 2.013 . . . . . . A 69 ILE HB . 25446 1 715 . 1 1 69 69 ILE HG12 H 1 1.100 . . . . . . A 69 ILE HG12 . 25446 1 716 . 1 1 69 69 ILE HG13 H 1 2.016 . . . . . . A 69 ILE HG13 . 25446 1 717 . 1 1 69 69 ILE HG21 H 1 1.067 . . . . . . A 69 ILE HG2# . 25446 1 718 . 1 1 69 69 ILE HG22 H 1 1.067 . . . . . . A 69 ILE HG2# . 25446 1 719 . 1 1 69 69 ILE HG23 H 1 1.067 . . . . . . A 69 ILE HG2# . 25446 1 720 . 1 1 69 69 ILE HD11 H 1 0.912 . . . . . . A 69 ILE HD1# . 25446 1 721 . 1 1 69 69 ILE HD12 H 1 0.912 . . . . . . A 69 ILE HD1# . 25446 1 722 . 1 1 69 69 ILE HD13 H 1 0.912 . . . . . . A 69 ILE HD1# . 25446 1 723 . 1 1 69 69 ILE CA C 13 66.738 . . . . . . A 69 ILE CA . 25446 1 724 . 1 1 69 69 ILE CB C 13 36.988 . . . . . . A 69 ILE CB . 25446 1 725 . 1 1 69 69 ILE CG1 C 13 29.676 . . . . . . A 69 ILE CG1 . 25446 1 726 . 1 1 69 69 ILE CG2 C 13 17.272 . . . . . . A 69 ILE CG2 . 25446 1 727 . 1 1 69 69 ILE CD1 C 13 13.642 . . . . . . A 69 ILE CD1 . 25446 1 728 . 1 1 69 69 ILE N N 15 122.526 . . . . . . A 69 ILE N . 25446 1 729 . 1 1 70 70 ARG H H 1 8.860 . . . . . . A 70 ARG H . 25446 1 730 . 1 1 70 70 ARG HA H 1 3.968 . . . . . . A 70 ARG HA . 25446 1 731 . 1 1 70 70 ARG HB3 H 1 1.775 . . . . . . A 70 ARG HB3 . 25446 1 732 . 1 1 70 70 ARG HG2 H 1 1.183 . . . . . . A 70 ARG HG2 . 25446 1 733 . 1 1 70 70 ARG HG3 H 1 1.472 . . . . . . A 70 ARG HG3 . 25446 1 734 . 1 1 70 70 ARG HD2 H 1 3.004 . . . . . . A 70 ARG HD2 . 25446 1 735 . 1 1 70 70 ARG HD3 H 1 3.422 . . . . . . A 70 ARG HD3 . 25446 1 736 . 1 1 70 70 ARG HE H 1 9.454 . . . . . . A 70 ARG HE . 25446 1 737 . 1 1 70 70 ARG CA C 13 60.329 . . . . . . A 70 ARG CA . 25446 1 738 . 1 1 70 70 ARG CB C 13 30.300 . . . . . . A 70 ARG CB . 25446 1 739 . 1 1 70 70 ARG CG C 13 27.221 . . . . . . A 70 ARG CG . 25446 1 740 . 1 1 70 70 ARG CD C 13 42.716 . . . . . . A 70 ARG CD . 25446 1 741 . 1 1 70 70 ARG N N 15 118.671 . . . . . . A 70 ARG N . 25446 1 742 . 1 1 71 71 SER H H 1 8.534 . . . . . . A 71 SER H . 25446 1 743 . 1 1 71 71 SER HA H 1 4.346 . . . . . . A 71 SER HA . 25446 1 744 . 1 1 71 71 SER HB2 H 1 3.941 . . . . . . A 71 SER HB2 . 25446 1 745 . 1 1 71 71 SER HB3 H 1 4.113 . . . . . . A 71 SER HB3 . 25446 1 746 . 1 1 71 71 SER CB C 13 62.962 . . . . . . A 71 SER CB . 25446 1 747 . 1 1 71 71 SER N N 15 117.722 . . . . . . A 71 SER N . 25446 1 748 . 1 1 72 72 ILE H H 1 8.789 . . . . . . A 72 ILE H . 25446 1 749 . 1 1 72 72 ILE HA H 1 3.925 . . . . . . A 72 ILE HA . 25446 1 750 . 1 1 72 72 ILE HB H 1 2.079 . . . . . . A 72 ILE HB . 25446 1 751 . 1 1 72 72 ILE HG12 H 1 1.074 . . . . . . A 72 ILE HG12 . 25446 1 752 . 1 1 72 72 ILE HG13 H 1 2.393 . . . . . . A 72 ILE HG13 . 25446 1 753 . 1 1 72 72 ILE HG21 H 1 1.116 . . . . . . A 72 ILE HG2# . 25446 1 754 . 1 1 72 72 ILE HG22 H 1 1.116 . . . . . . A 72 ILE HG2# . 25446 1 755 . 1 1 72 72 ILE HG23 H 1 1.116 . . . . . . A 72 ILE HG2# . 25446 1 756 . 1 1 72 72 ILE HD11 H 1 0.781 . . . . . . A 72 ILE HD1# . 25446 1 757 . 1 1 72 72 ILE HD12 H 1 0.781 . . . . . . A 72 ILE HD1# . 25446 1 758 . 1 1 72 72 ILE HD13 H 1 0.781 . . . . . . A 72 ILE HD1# . 25446 1 759 . 1 1 72 72 ILE CA C 13 66.745 . . . . . . A 72 ILE CA . 25446 1 760 . 1 1 72 72 ILE CB C 13 37.361 . . . . . . A 72 ILE CB . 25446 1 761 . 1 1 72 72 ILE CG1 C 13 31.487 . . . . . . A 72 ILE CG1 . 25446 1 762 . 1 1 72 72 ILE CG2 C 13 18.753 . . . . . . A 72 ILE CG2 . 25446 1 763 . 1 1 72 72 ILE CD1 C 13 12.209 . . . . . . A 72 ILE CD1 . 25446 1 764 . 1 1 72 72 ILE N N 15 127.380 . . . . . . A 72 ILE N . 25446 1 765 . 1 1 73 73 ASP H H 1 8.699 . . . . . . A 73 ASP H . 25446 1 766 . 1 1 73 73 ASP HA H 1 4.012 . . . . . . A 73 ASP HA . 25446 1 767 . 1 1 73 73 ASP HB2 H 1 2.475 . . . . . . A 73 ASP HB2 . 25446 1 768 . 1 1 73 73 ASP HB3 H 1 2.837 . . . . . . A 73 ASP HB3 . 25446 1 769 . 1 1 73 73 ASP CA C 13 59.100 . . . . . . A 73 ASP CA . 25446 1 770 . 1 1 73 73 ASP CB C 13 43.680 . . . . . . A 73 ASP CB . 25446 1 771 . 1 1 73 73 ASP N N 15 121.443 . . . . . . A 73 ASP N . 25446 1 772 . 1 1 74 74 ALA H H 1 8.042 . . . . . . A 74 ALA H . 25446 1 773 . 1 1 74 74 ALA HA H 1 4.039 . . . . . . A 74 ALA HA . 25446 1 774 . 1 1 74 74 ALA HB1 H 1 1.602 . . . . . . A 74 ALA HB# . 25446 1 775 . 1 1 74 74 ALA HB2 H 1 1.602 . . . . . . A 74 ALA HB# . 25446 1 776 . 1 1 74 74 ALA HB3 H 1 1.602 . . . . . . A 74 ALA HB# . 25446 1 777 . 1 1 74 74 ALA CA C 13 55.235 . . . . . . A 74 ALA CA . 25446 1 778 . 1 1 74 74 ALA CB C 13 17.949 . . . . . . A 74 ALA CB . 25446 1 779 . 1 1 74 74 ALA N N 15 118.799 . . . . . . A 74 ALA N . 25446 1 780 . 1 1 75 75 PHE H H 1 8.369 . . . . . . A 75 PHE H . 25446 1 781 . 1 1 75 75 PHE HA H 1 4.045 . . . . . . A 75 PHE HA . 25446 1 782 . 1 1 75 75 PHE HB2 H 1 3.057 . . . . . . A 75 PHE HB2 . 25446 1 783 . 1 1 75 75 PHE HB3 H 1 3.379 . . . . . . A 75 PHE HB3 . 25446 1 784 . 1 1 75 75 PHE HD1 H 1 6.674 . . . . . . A 75 PHE HD# . 25446 1 785 . 1 1 75 75 PHE HD2 H 1 6.674 . . . . . . A 75 PHE HD# . 25446 1 786 . 1 1 75 75 PHE HE1 H 1 6.843 . . . . . . A 75 PHE HE# . 25446 1 787 . 1 1 75 75 PHE HE2 H 1 6.843 . . . . . . A 75 PHE HE# . 25446 1 788 . 1 1 75 75 PHE CA C 13 60.951 . . . . . . A 75 PHE CA . 25446 1 789 . 1 1 75 75 PHE CB C 13 38.871 . . . . . . A 75 PHE CB . 25446 1 790 . 1 1 75 75 PHE N N 15 121.125 . . . . . . A 75 PHE N . 25446 1 791 . 1 1 76 76 VAL H H 1 8.555 . . . . . . A 76 VAL H . 25446 1 792 . 1 1 76 76 VAL HA H 1 2.950 . . . . . . A 76 VAL HA . 25446 1 793 . 1 1 76 76 VAL HB H 1 1.829 . . . . . . A 76 VAL HB . 25446 1 794 . 1 1 76 76 VAL HG11 H 1 -0.402 . . . . . . A 76 VAL HG1# . 25446 1 795 . 1 1 76 76 VAL HG12 H 1 -0.402 . . . . . . A 76 VAL HG1# . 25446 1 796 . 1 1 76 76 VAL HG13 H 1 -0.402 . . . . . . A 76 VAL HG1# . 25446 1 797 . 1 1 76 76 VAL HG21 H 1 0.588 . . . . . . A 76 VAL HG2# . 25446 1 798 . 1 1 76 76 VAL HG22 H 1 0.588 . . . . . . A 76 VAL HG2# . 25446 1 799 . 1 1 76 76 VAL HG23 H 1 0.588 . . . . . . A 76 VAL HG2# . 25446 1 800 . 1 1 76 76 VAL CA C 13 66.829 . . . . . . A 76 VAL CA . 25446 1 801 . 1 1 76 76 VAL CB C 13 31.227 . . . . . . A 76 VAL CB . 25446 1 802 . 1 1 76 76 VAL CG1 C 13 20.665 . . . . . . A 76 VAL CG1 . 25446 1 803 . 1 1 76 76 VAL CG2 C 13 23.446 . . . . . . A 76 VAL CG2 . 25446 1 804 . 1 1 76 76 VAL N N 15 120.715 . . . . . . A 76 VAL N . 25446 1 805 . 1 1 77 77 VAL H H 1 8.770 . . . . . . A 77 VAL H . 25446 1 806 . 1 1 77 77 VAL HA H 1 3.493 . . . . . . A 77 VAL HA . 25446 1 807 . 1 1 77 77 VAL HB H 1 2.038 . . . . . . A 77 VAL HB . 25446 1 808 . 1 1 77 77 VAL HG11 H 1 0.893 . . . . . . A 77 VAL HG1# . 25446 1 809 . 1 1 77 77 VAL HG12 H 1 0.893 . . . . . . A 77 VAL HG1# . 25446 1 810 . 1 1 77 77 VAL HG13 H 1 0.893 . . . . . . A 77 VAL HG1# . 25446 1 811 . 1 1 77 77 VAL HG21 H 1 1.101 . . . . . . A 77 VAL HG2# . 25446 1 812 . 1 1 77 77 VAL HG22 H 1 1.101 . . . . . . A 77 VAL HG2# . 25446 1 813 . 1 1 77 77 VAL HG23 H 1 1.101 . . . . . . A 77 VAL HG2# . 25446 1 814 . 1 1 77 77 VAL CA C 13 66.778 . . . . . . A 77 VAL CA . 25446 1 815 . 1 1 77 77 VAL CB C 13 31.866 . . . . . . A 77 VAL CB . 25446 1 816 . 1 1 77 77 VAL CG2 C 13 23.483 . . . . . . A 77 VAL CG2 . 25446 1 817 . 1 1 77 77 VAL N N 15 121.286 . . . . . . A 77 VAL N . 25446 1 818 . 1 1 78 78 GLY H H 1 7.976 . . . . . . A 78 GLY H . 25446 1 819 . 1 1 78 78 GLY HA2 H 1 3.817 . . . . . . A 78 GLY HA# . 25446 1 820 . 1 1 78 78 GLY HA3 H 1 3.817 . . . . . . A 78 GLY HA# . 25446 1 821 . 1 1 78 78 GLY CA C 13 46.632 . . . . . . A 78 GLY CA . 25446 1 822 . 1 1 78 78 GLY N N 15 106.349 . . . . . . A 78 GLY N . 25446 1 823 . 1 1 79 79 ALA H H 1 7.647 . . . . . . A 79 ALA H . 25446 1 824 . 1 1 79 79 ALA HA H 1 4.207 . . . . . . A 79 ALA HA . 25446 1 825 . 1 1 79 79 ALA HB1 H 1 0.972 . . . . . . A 79 ALA HB# . 25446 1 826 . 1 1 79 79 ALA HB2 H 1 0.972 . . . . . . A 79 ALA HB# . 25446 1 827 . 1 1 79 79 ALA HB3 H 1 0.972 . . . . . . A 79 ALA HB# . 25446 1 828 . 1 1 79 79 ALA CA C 13 52.796 . . . . . . A 79 ALA CA . 25446 1 829 . 1 1 79 79 ALA CB C 13 19.266 . . . . . . A 79 ALA CB . 25446 1 830 . 1 1 79 79 ALA N N 15 120.998 . . . . . . A 79 ALA N . 25446 1 831 . 1 1 80 80 THR H H 1 7.469 . . . . . . A 80 THR H . 25446 1 832 . 1 1 80 80 THR HA H 1 4.454 . . . . . . A 80 THR HA . 25446 1 833 . 1 1 80 80 THR HB H 1 4.410 . . . . . . A 80 THR HB . 25446 1 834 . 1 1 80 80 THR HG21 H 1 1.139 . . . . . . A 80 THR HG# . 25446 1 835 . 1 1 80 80 THR HG22 H 1 1.139 . . . . . . A 80 THR HG# . 25446 1 836 . 1 1 80 80 THR HG23 H 1 1.139 . . . . . . A 80 THR HG# . 25446 1 837 . 1 1 80 80 THR CA C 13 61.337 . . . . . . A 80 THR CA . 25446 1 838 . 1 1 80 80 THR CB C 13 70.703 . . . . . . A 80 THR CB . 25446 1 839 . 1 1 80 80 THR CG2 C 13 21.445 . . . . . . A 80 THR CG2 . 25446 1 840 . 1 1 80 80 THR N N 15 107.402 . . . . . . A 80 THR N . 25446 1 841 . 1 1 81 81 THR H H 1 7.684 . . . . . . A 81 THR H . 25446 1 842 . 1 1 81 81 THR HA H 1 4.668 . . . . . . A 81 THR HA . 25446 1 843 . 1 1 81 81 THR HB H 1 4.138 . . . . . . A 81 THR HB . 25446 1 844 . 1 1 81 81 THR HG21 H 1 1.250 . . . . . . A 81 THR HG# . 25446 1 845 . 1 1 81 81 THR HG22 H 1 1.250 . . . . . . A 81 THR HG# . 25446 1 846 . 1 1 81 81 THR HG23 H 1 1.250 . . . . . . A 81 THR HG# . 25446 1 847 . 1 1 81 81 THR CA C 13 60.448 . . . . . . A 81 THR CA . 25446 1 848 . 1 1 81 81 THR CB C 13 70.062 . . . . . . A 81 THR CB . 25446 1 849 . 1 1 81 81 THR CG2 C 13 21.147 . . . . . . A 81 THR CG2 . 25446 1 850 . 1 1 81 81 THR N N 15 119.746 . . . . . . A 81 THR N . 25446 1 851 . 1 1 82 82 PRO HA H 1 4.699 . . . . . . A 82 PRO HA . 25446 1 852 . 1 1 82 82 PRO HB3 H 1 2.377 . . . . . . A 82 PRO HB3 . 25446 1 853 . 1 1 82 82 PRO HG3 H 1 1.973 . . . . . . A 82 PRO HG3 . 25446 1 854 . 1 1 82 82 PRO HD2 H 1 3.800 . . . . . . A 82 PRO HD2 . 25446 1 855 . 1 1 82 82 PRO HD3 H 1 3.935 . . . . . . A 82 PRO HD3 . 25446 1 856 . 1 1 82 82 PRO CA C 13 61.610 . . . . . . A 82 PRO CA . 25446 1 857 . 1 1 82 82 PRO CB C 13 31.004 . . . . . . A 82 PRO CB . 25446 1 858 . 1 1 82 82 PRO CD C 13 51.167 . . . . . . A 82 PRO CD . 25446 1 859 . 1 1 83 83 PRO HA H 1 4.473 . . . . . . A 83 PRO HA . 25446 1 860 . 1 1 83 83 PRO HB2 H 1 1.911 . . . . . . A 83 PRO HB2 . 25446 1 861 . 1 1 83 83 PRO HB3 H 1 2.293 . . . . . . A 83 PRO HB3 . 25446 1 862 . 1 1 83 83 PRO HG2 H 1 2.033 . . . . . . A 83 PRO HG# . 25446 1 863 . 1 1 83 83 PRO HG3 H 1 2.033 . . . . . . A 83 PRO HG# . 25446 1 864 . 1 1 83 83 PRO HD3 H 1 3.828 . . . . . . A 83 PRO HD3 . 25446 1 865 . 1 1 83 83 PRO CA C 13 62.811 . . . . . . A 83 PRO CA . 25446 1 866 . 1 1 83 83 PRO CB C 13 32.081 . . . . . . A 83 PRO CB . 25446 1 867 . 1 1 83 83 PRO CG C 13 27.410 . . . . . . A 83 PRO CG . 25446 1 868 . 1 1 83 83 PRO CD C 13 50.576 . . . . . . A 83 PRO CD . 25446 1 869 . 1 1 84 84 VAL H H 1 8.240 . . . . . . A 84 VAL H . 25446 1 870 . 1 1 84 84 VAL HA H 1 4.047 . . . . . . A 84 VAL HA . 25446 1 871 . 1 1 84 84 VAL HB H 1 2.042 . . . . . . A 84 VAL HB . 25446 1 872 . 1 1 84 84 VAL HG11 H 1 0.945 . . . . . . A 84 VAL HG# . 25446 1 873 . 1 1 84 84 VAL HG12 H 1 0.945 . . . . . . A 84 VAL HG# . 25446 1 874 . 1 1 84 84 VAL HG13 H 1 0.945 . . . . . . A 84 VAL HG# . 25446 1 875 . 1 1 84 84 VAL HG21 H 1 0.945 . . . . . . A 84 VAL HG# . 25446 1 876 . 1 1 84 84 VAL HG22 H 1 0.945 . . . . . . A 84 VAL HG# . 25446 1 877 . 1 1 84 84 VAL HG23 H 1 0.945 . . . . . . A 84 VAL HG# . 25446 1 878 . 1 1 84 84 VAL CA C 13 62.313 . . . . . . A 84 VAL CA . 25446 1 879 . 1 1 84 84 VAL CB C 13 32.872 . . . . . . A 84 VAL CB . 25446 1 880 . 1 1 84 84 VAL N N 15 120.611 . . . . . . A 84 VAL N . 25446 1 881 . 1 1 85 85 GLU H H 1 8.434 . . . . . . A 85 GLU H . 25446 1 882 . 1 1 85 85 GLU N N 15 125.076 . . . . . . A 85 GLU N . 25446 1 883 . 1 1 86 86 ALA H H 1 8.340 . . . . . . A 86 ALA H . 25446 1 884 . 1 1 86 86 ALA HB1 H 1 4.293 . . . . . . A 86 ALA HB# . 25446 1 885 . 1 1 86 86 ALA HB2 H 1 4.293 . . . . . . A 86 ALA HB# . 25446 1 886 . 1 1 86 86 ALA HB3 H 1 4.293 . . . . . . A 86 ALA HB# . 25446 1 887 . 1 1 86 86 ALA CA C 13 52.288 . . . . . . A 86 ALA CA . 25446 1 888 . 1 1 86 86 ALA N N 15 126.280 . . . . . . A 86 ALA N . 25446 1 889 . 1 1 87 87 LYS H H 1 8.334 . . . . . . A 87 LYS H . 25446 1 890 . 1 1 87 87 LYS HB2 H 1 1.750 . . . . . . A 87 LYS HB2 . 25446 1 891 . 1 1 87 87 LYS HB3 H 1 1.820 . . . . . . A 87 LYS HB3 . 25446 1 892 . 1 1 87 87 LYS HG2 H 1 1.404 . . . . . . A 87 LYS HG# . 25446 1 893 . 1 1 87 87 LYS HG3 H 1 1.404 . . . . . . A 87 LYS HG# . 25446 1 894 . 1 1 87 87 LYS HE2 H 1 2.989 . . . . . . A 87 LYS HE# . 25446 1 895 . 1 1 87 87 LYS HE3 H 1 2.989 . . . . . . A 87 LYS HE# . 25446 1 896 . 1 1 87 87 LYS CB C 13 33.204 . . . . . . A 87 LYS CB . 25446 1 897 . 1 1 87 87 LYS CG C 13 24.685 . . . . . . A 87 LYS CG . 25446 1 898 . 1 1 87 87 LYS CE C 13 42.144 . . . . . . A 87 LYS CE . 25446 1 899 . 1 1 87 87 LYS N N 15 121.709 . . . . . . A 87 LYS N . 25446 1 900 . 1 1 88 88 LEU H H 1 8.435 . . . . . . A 88 LEU H . 25446 1 901 . 1 1 88 88 LEU HA H 1 0.000 . . . . . . A 88 LEU HA . 25446 1 902 . 1 1 88 88 LEU HB2 H 1 0.000 . . . . . . A 88 LEU HB# . 25446 1 903 . 1 1 88 88 LEU HB3 H 1 0.000 . . . . . . A 88 LEU HB# . 25446 1 904 . 1 1 88 88 LEU HG H 1 0.000 . . . . . . A 88 LEU HG . 25446 1 905 . 1 1 88 88 LEU HD11 H 1 0.000 . . . . . . A 88 LEU HD# . 25446 1 906 . 1 1 88 88 LEU HD12 H 1 0.000 . . . . . . A 88 LEU HD# . 25446 1 907 . 1 1 88 88 LEU HD13 H 1 0.000 . . . . . . A 88 LEU HD# . 25446 1 908 . 1 1 88 88 LEU HD21 H 1 0.000 . . . . . . A 88 LEU HD# . 25446 1 909 . 1 1 88 88 LEU HD22 H 1 0.000 . . . . . . A 88 LEU HD# . 25446 1 910 . 1 1 88 88 LEU HD23 H 1 0.000 . . . . . . A 88 LEU HD# . 25446 1 911 . 1 1 88 88 LEU N N 15 125.379 . . . . . . A 88 LEU N . 25446 1 912 . 1 1 89 89 GLN H H 1 7.887 . . . . . . A 89 GLN H . 25446 1 913 . 1 1 89 89 GLN HA H 1 4.133 . . . . . . A 89 GLN HA . 25446 1 914 . 1 1 89 89 GLN HB2 H 1 1.880 . . . . . . A 89 GLN HB2 . 25446 1 915 . 1 1 89 89 GLN HB3 H 1 2.034 . . . . . . A 89 GLN HB3 . 25446 1 916 . 1 1 89 89 GLN CA C 13 57.787 . . . . . . A 89 GLN CA . 25446 1 917 . 1 1 89 89 GLN CB C 13 31.321 . . . . . . A 89 GLN CB . 25446 1 918 . 1 1 89 89 GLN N N 15 126.447 . . . . . . A 89 GLN N . 25446 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 25446 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $pH _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCACB' . . . 25446 2 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 MET H H 1 8.330 . . . . . . . 1' MET HN . 25446 2 2 . 1 1 1 1 MET HA H 1 4.527 . . . . . . . 1' MET HA . 25446 2 3 . 1 1 1 1 MET HB2 H 1 1.969 . . . . . . . 1' MET HB . 25446 2 4 . 1 1 1 1 MET HB3 H 1 1.969 . . . . . . . 1' MET HB . 25446 2 5 . 1 1 1 1 MET HG2 H 1 2.273 . . . . . . . 1' MET HG2 . 25446 2 6 . 1 1 1 1 MET HG3 H 1 2.428 . . . . . . . 1' MET HG3 . 25446 2 7 . 1 1 1 1 MET N N 15 120.505 . . . . . . . 1' MET N . 25446 2 8 . 1 1 2 2 GLN HB2 H 1 1.473 . . . . . . . 2b GLN HB# . 25446 2 9 . 1 1 2 2 GLN HB3 H 1 1.473 . . . . . . . 2b GLN HB# . 25446 2 10 . 1 1 2 2 GLN CB C 13 30.152 . . . . . . . 2b GLN CB . 25446 2 11 . 1 1 4 4 ALA H H 1 7.606 . . . . . . . 4b ALA HN . 25446 2 12 . 1 1 9 9 GLN HE21 H 1 7.799 . . . . . . A 9 GLN HE21 . 25446 2 stop_ save_