data_30066 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30066 _Entry.Title ; PigG holo ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-04-17 _Entry.Accession_date 2016-04-17 _Entry.Last_release_date 2016-12-08 _Entry.Original_release_date 2016-12-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 M. Jaremko M. J. . . 30066 2 D. Lee D. J. . . 30066 3 M. Burkart M. D. . . 30066 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'peptidyl carrier protein' . 30066 prodigiosin . 30066 pyrrole . 30066 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30066 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 382 30066 '15N chemical shifts' 95 30066 '1H chemical shifts' 639 30066 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 . . 2017-08-16 . original BMRB . 30066 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5JDX 'BMRB Entry Tracking System' 30066 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30066 _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 ; PigG holo ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 M. Jaremko M. J. . . 30066 1 2 D. Lee D. J. . . 30066 1 3 M. Burkart M. D. . . 30066 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30066 _Assembly.ID 1 _Assembly.Name 'Putative peptidyl carrier protein' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30066 1 2 entity_PNS 2 $entity_PNS B A yes . . . . . . 30066 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30066 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MLESKLINHIATQFLDGEKD GLDSQTPLFELNIVDSAAIF DLVDFLRQESKVSIGMQEIH PANFATVQSMVALVQRLKAH PEQGGAALE ; _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 no _Entity.Nstd_chirality . _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 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9787.098 _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 'PigG holo' na 30066 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 30066 1 2 . LEU . 30066 1 3 . GLU . 30066 1 4 . SER . 30066 1 5 . LYS . 30066 1 6 . LEU . 30066 1 7 . ILE . 30066 1 8 . ASN . 30066 1 9 . HIS . 30066 1 10 . ILE . 30066 1 11 . ALA . 30066 1 12 . THR . 30066 1 13 . GLN . 30066 1 14 . PHE . 30066 1 15 . LEU . 30066 1 16 . ASP . 30066 1 17 . GLY . 30066 1 18 . GLU . 30066 1 19 . LYS . 30066 1 20 . ASP . 30066 1 21 . GLY . 30066 1 22 . LEU . 30066 1 23 . ASP . 30066 1 24 . SER . 30066 1 25 . GLN . 30066 1 26 . THR . 30066 1 27 . PRO . 30066 1 28 . LEU . 30066 1 29 . PHE . 30066 1 30 . GLU . 30066 1 31 . LEU . 30066 1 32 . ASN . 30066 1 33 . ILE . 30066 1 34 . VAL . 30066 1 35 . ASP . 30066 1 36 . SER . 30066 1 37 . ALA . 30066 1 38 . ALA . 30066 1 39 . ILE . 30066 1 40 . PHE . 30066 1 41 . ASP . 30066 1 42 . LEU . 30066 1 43 . VAL . 30066 1 44 . ASP . 30066 1 45 . PHE . 30066 1 46 . LEU . 30066 1 47 . ARG . 30066 1 48 . GLN . 30066 1 49 . GLU . 30066 1 50 . SER . 30066 1 51 . LYS . 30066 1 52 . VAL . 30066 1 53 . SER . 30066 1 54 . ILE . 30066 1 55 . GLY . 30066 1 56 . MET . 30066 1 57 . GLN . 30066 1 58 . GLU . 30066 1 59 . ILE . 30066 1 60 . HIS . 30066 1 61 . PRO . 30066 1 62 . ALA . 30066 1 63 . ASN . 30066 1 64 . PHE . 30066 1 65 . ALA . 30066 1 66 . THR . 30066 1 67 . VAL . 30066 1 68 . GLN . 30066 1 69 . SER . 30066 1 70 . MET . 30066 1 71 . VAL . 30066 1 72 . ALA . 30066 1 73 . LEU . 30066 1 74 . VAL . 30066 1 75 . GLN . 30066 1 76 . ARG . 30066 1 77 . LEU . 30066 1 78 . LYS . 30066 1 79 . ALA . 30066 1 80 . HIS . 30066 1 81 . PRO . 30066 1 82 . GLU . 30066 1 83 . GLN . 30066 1 84 . GLY . 30066 1 85 . GLY . 30066 1 86 . ALA . 30066 1 87 . ALA . 30066 1 88 . LEU . 30066 1 89 . GLU . 30066 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 30066 1 . LEU 2 2 30066 1 . GLU 3 3 30066 1 . SER 4 4 30066 1 . LYS 5 5 30066 1 . LEU 6 6 30066 1 . ILE 7 7 30066 1 . ASN 8 8 30066 1 . HIS 9 9 30066 1 . ILE 10 10 30066 1 . ALA 11 11 30066 1 . THR 12 12 30066 1 . GLN 13 13 30066 1 . PHE 14 14 30066 1 . LEU 15 15 30066 1 . ASP 16 16 30066 1 . GLY 17 17 30066 1 . GLU 18 18 30066 1 . LYS 19 19 30066 1 . ASP 20 20 30066 1 . GLY 21 21 30066 1 . LEU 22 22 30066 1 . ASP 23 23 30066 1 . SER 24 24 30066 1 . GLN 25 25 30066 1 . THR 26 26 30066 1 . PRO 27 27 30066 1 . LEU 28 28 30066 1 . PHE 29 29 30066 1 . GLU 30 30 30066 1 . LEU 31 31 30066 1 . ASN 32 32 30066 1 . ILE 33 33 30066 1 . VAL 34 34 30066 1 . ASP 35 35 30066 1 . SER 36 36 30066 1 . ALA 37 37 30066 1 . ALA 38 38 30066 1 . ILE 39 39 30066 1 . PHE 40 40 30066 1 . ASP 41 41 30066 1 . LEU 42 42 30066 1 . VAL 43 43 30066 1 . ASP 44 44 30066 1 . PHE 45 45 30066 1 . LEU 46 46 30066 1 . ARG 47 47 30066 1 . GLN 48 48 30066 1 . GLU 49 49 30066 1 . SER 50 50 30066 1 . LYS 51 51 30066 1 . VAL 52 52 30066 1 . SER 53 53 30066 1 . ILE 54 54 30066 1 . GLY 55 55 30066 1 . MET 56 56 30066 1 . GLN 57 57 30066 1 . GLU 58 58 30066 1 . ILE 59 59 30066 1 . HIS 60 60 30066 1 . PRO 61 61 30066 1 . ALA 62 62 30066 1 . ASN 63 63 30066 1 . PHE 64 64 30066 1 . ALA 65 65 30066 1 . THR 66 66 30066 1 . VAL 67 67 30066 1 . GLN 68 68 30066 1 . SER 69 69 30066 1 . MET 70 70 30066 1 . VAL 71 71 30066 1 . ALA 72 72 30066 1 . LEU 73 73 30066 1 . VAL 74 74 30066 1 . GLN 75 75 30066 1 . ARG 76 76 30066 1 . LEU 77 77 30066 1 . LYS 78 78 30066 1 . ALA 79 79 30066 1 . HIS 80 80 30066 1 . PRO 81 81 30066 1 . GLU 82 82 30066 1 . GLN 83 83 30066 1 . GLY 84 84 30066 1 . GLY 85 85 30066 1 . ALA 86 86 30066 1 . ALA 87 87 30066 1 . LEU 88 88 30066 1 . GLU 89 89 30066 1 stop_ save_ save_entity_PNS _Entity.Sf_category entity _Entity.Sf_framecode entity_PNS _Entity.Entry_ID 30066 _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 30066 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 30066 2 PNS 'Three letter code' 30066 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 30066 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 30066 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 616 organism . 'Serratia sp.' 'Serratia sp.' . . Bacteria . Serratia sp. . . . . . . . . . . . pigG . 30066 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 30066 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30066 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 30066 _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 30066 PNS CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30066 PNS CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS SMILES_CANONICAL CACTVS 3.341 30066 PNS CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS SMILES CACTVS 3.341 30066 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 30066 PNS JDMUPRLRUUMCTL-VIFPVBQESA-N InChIKey InChI 1.03 30066 PNS O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O SMILES ACDLabs 10.04 30066 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 30066 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 30066 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 . 30066 PNS P24 P24 P24 P24 . P . . N 0 . . . 1 no no . . . . 15.798 . 22.494 . 33.901 . 2.094 0.159 4.105 2 . 30066 PNS O25 O25 O25 O25 . O . . N 0 . . . 1 no no . . . . 17.124 . 23.240 . 33.748 . 2.606 0.763 2.703 3 . 30066 PNS O26 O26 O26 O26 . O . . N 0 . . . 1 no no . . . . 15.308 . 21.923 . 32.562 . 1.669 1.264 4.993 4 . 30066 PNS O27 O27 O27 O27 . O . . N 0 . . . 1 no no . . . . 14.706 . 23.477 . 34.569 . 0.848 -0.826 3.840 5 . 30066 PNS C28 C28 C28 C28 . C . . N 0 . . . 1 no no . . . . 14.144 . 24.496 . 33.763 . -0.174 -0.042 3.222 6 . 30066 PNS C29 C29 C29 C29 . C . . N 0 . . . 1 no no . . . . 12.623 . 24.578 . 34.014 . -1.393 -0.924 2.942 7 . 30066 PNS C30 C30 C30 C30 . C . . N 0 . . . 1 no no . . . . 11.988 . 23.181 . 33.695 . -0.991 -2.068 2.009 8 . 30066 PNS C31 C31 C31 C31 . C . . N 0 . . . 1 no no . . . . 12.389 . 24.955 . 35.530 . -1.918 -1.500 4.258 9 . 30066 PNS C32 C32 C32 C32 . C . . R 0 . . . 1 no no . . . . 12.097 . 25.714 . 33.043 . -2.487 -0.085 2.280 10 . 30066 PNS O33 O33 O33 O33 . O . . N 0 . . . 1 no no . . . . 12.433 . 25.427 . 31.655 . -2.958 0.898 3.203 11 . 30066 PNS C34 C34 C34 C34 . C . . N 0 . . . 1 no no . . . . 10.554 . 25.930 . 33.179 . -1.927 0.598 1.059 12 . 30066 PNS O35 O35 O35 O35 . O . . N 0 . . . 1 no no . . . . 10.135 . 26.720 . 34.084 . -1.748 1.798 1.065 13 . 30066 PNS N36 N36 N36 N36 . N . . N 0 . . . 1 no no . . . . 9.751 . 25.247 . 32.313 . -1.624 -0.122 -0.037 14 . 30066 PNS C37 C37 C37 C37 . C . . N 0 . . . 1 no no . . . . 8.273 . 25.359 . 32.333 . -1.156 0.552 -1.251 15 . 30066 PNS C38 C38 C38 C38 . C . . N 0 . . . 1 no no . . . . 7.845 . 26.331 . 31.204 . -0.885 -0.487 -2.340 16 . 30066 PNS C39 C39 C39 C39 . C . . N 0 . . . 1 no no . . . . 8.164 . 27.779 . 31.584 . -0.403 0.206 -3.588 17 . 30066 PNS O40 O40 O40 O40 . O . . N 0 . . . 1 no no . . . . 7.379 . 28.487 . 32.525 . -0.287 1.413 -3.604 18 . 30066 PNS N41 N41 N41 N41 . N . . N 0 . . . 1 no no . . . . 9.212 . 28.342 . 31.002 . -0.100 -0.515 -4.686 19 . 30066 PNS C42 C42 C42 C42 . C . . N 0 . . . 1 no no . . . . 9.667 . 29.771 . 31.264 . 0.367 0.159 -5.899 20 . 30066 PNS C43 C43 C43 C43 . C . . N 0 . . . 1 no no . . . . 10.659 . 29.753 . 32.326 . 0.638 -0.880 -6.988 21 . 30066 PNS S44 S44 S44 S44 . S . . N 0 . . . 1 no no . . . . 11.133 . 31.424 . 32.562 . 1.218 -0.045 -8.490 22 . 30066 PNS HOP1 HOP1 HOP1 1HOP . H . . N 0 . . . 0 no no . . . . 15.046 . 20.896 . 35.082 . 4.013 -0.037 4.944 23 . 30066 PNS HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 17.080 . 23.925 . 33.091 . 2.873 0.012 2.156 24 . 30066 PNS H282 H282 H282 2H28 . H . . N 0 . . . 0 no no . . . . 14.648 . 25.478 . 33.915 . 0.200 0.367 2.284 25 . 30066 PNS H281 H281 H281 1H28 . H . . N 0 . . . 0 no no . . . . 14.384 . 24.358 . 32.683 . -0.459 0.772 3.887 26 . 30066 PNS H303 H303 H303 3H30 . H . . N 0 . . . 0 no no . . . . 10.889 . 23.240 . 33.876 . -0.504 -1.660 1.123 27 . 30066 PNS H302 H302 H302 2H30 . H . . N 0 . . . 0 no no . . . . 12.232 . 22.824 . 32.667 . -0.304 -2.736 2.527 28 . 30066 PNS H301 H301 H301 1H30 . H . . N 0 . . . 0 no no . . . . 12.470 . 22.352 . 34.263 . -1.881 -2.622 1.710 29 . 30066 PNS H313 H313 H313 3H31 . H . . N 0 . . . 0 no no . . . . 11.290 . 25.014 . 35.711 . -2.266 -0.688 4.897 30 . 30066 PNS H312 H312 H312 2H31 . H . . N 0 . . . 0 no no . . . . 12.902 . 24.255 . 36.230 . -2.744 -2.181 4.053 31 . 30066 PNS H311 H311 H311 1H31 . H . . N 0 . . . 0 no no . . . . 12.923 . 25.886 . 35.827 . -1.118 -2.041 4.763 32 . 30066 PNS H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . 12.610 . 26.654 . 33.349 . -3.313 -0.732 1.986 33 . 30066 PNS H33 H33 H33 H33 . H . . N 0 . . . 1 no no . . . . 12.117 . 26.108 . 31.072 . -2.198 1.448 3.437 34 . 30066 PNS H36 H36 H36 H36 . H . . N 0 . . . 1 no no . . . . 10.254 . 24.654 . 31.652 . -1.716 -1.087 -0.024 35 . 30066 PNS H372 H372 H372 2H37 . H . . N 0 . . . 0 no no . . . . 7.766 . 24.368 . 32.262 . -1.918 1.250 -1.596 36 . 30066 PNS H371 H371 H371 1H37 . H . . N 0 . . . 0 no no . . . . 7.878 . 25.659 . 33.331 . -0.237 1.096 -1.032 37 . 30066 PNS H382 H382 H382 2H38 . H . . N 0 . . . 0 no no . . . . 8.299 . 26.051 . 30.224 . -0.122 -1.185 -1.994 38 . 30066 PNS H381 H381 H381 1H38 . H . . N 0 . . . 0 no no . . . . 6.770 . 26.202 . 30.933 . -1.803 -1.032 -2.559 39 . 30066 PNS H41 H41 H41 H41 . H . . N 0 . . . 1 no no . . . . 9.661 . 27.686 . 30.362 . -0.193 -1.480 -4.672 40 . 30066 PNS H422 H422 H422 2H42 . H . . N 0 . . . 0 no no . . . . 10.036 . 30.277 . 30.342 . -0.395 0.857 -6.244 41 . 30066 PNS H421 H421 H421 1H42 . H . . N 0 . . . 0 no no . . . . 8.816 . 30.456 . 31.485 . 1.286 0.704 -5.680 42 . 30066 PNS H431 H431 H431 1H43 . H . . N 0 . . . 0 no no . . . . 10.306 . 29.252 . 33.258 . 1.401 -1.578 -6.643 43 . 30066 PNS H432 H432 H432 2H43 . H . . N 0 . . . 0 no no . . . . 11.516 . 29.069 . 32.124 . -0.280 -1.425 -7.207 44 . 30066 PNS H44 H44 H44 H44 . H . . N 0 . . . 1 no no . . . . 11.781 . 31.412 . 33.256 . 1.392 -1.108 -9.296 45 . 30066 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 . 30066 PNS 2 . SING O23 HOP1 no N 2 . 30066 PNS 3 . SING P24 O25 no N 3 . 30066 PNS 4 . DOUB P24 O26 no N 4 . 30066 PNS 5 . SING P24 O27 no N 5 . 30066 PNS 6 . SING O25 HOP2 no N 6 . 30066 PNS 7 . SING O27 C28 no N 7 . 30066 PNS 8 . SING C28 C29 no N 8 . 30066 PNS 9 . SING C28 H282 no N 9 . 30066 PNS 10 . SING C28 H281 no N 10 . 30066 PNS 11 . SING C29 C30 no N 11 . 30066 PNS 12 . SING C29 C31 no N 12 . 30066 PNS 13 . SING C29 C32 no N 13 . 30066 PNS 14 . SING C30 H303 no N 14 . 30066 PNS 15 . SING C30 H302 no N 15 . 30066 PNS 16 . SING C30 H301 no N 16 . 30066 PNS 17 . SING C31 H313 no N 17 . 30066 PNS 18 . SING C31 H312 no N 18 . 30066 PNS 19 . SING C31 H311 no N 19 . 30066 PNS 20 . SING C32 O33 no N 20 . 30066 PNS 21 . SING C32 C34 no N 21 . 30066 PNS 22 . SING C32 H32 no N 22 . 30066 PNS 23 . SING O33 H33 no N 23 . 30066 PNS 24 . DOUB C34 O35 no N 24 . 30066 PNS 25 . SING C34 N36 no N 25 . 30066 PNS 26 . SING N36 C37 no N 26 . 30066 PNS 27 . SING N36 H36 no N 27 . 30066 PNS 28 . SING C37 C38 no N 28 . 30066 PNS 29 . SING C37 H372 no N 29 . 30066 PNS 30 . SING C37 H371 no N 30 . 30066 PNS 31 . SING C38 C39 no N 31 . 30066 PNS 32 . SING C38 H382 no N 32 . 30066 PNS 33 . SING C38 H381 no N 33 . 30066 PNS 34 . DOUB C39 O40 no N 34 . 30066 PNS 35 . SING C39 N41 no N 35 . 30066 PNS 36 . SING N41 C42 no N 36 . 30066 PNS 37 . SING N41 H41 no N 37 . 30066 PNS 38 . SING C42 C43 no N 38 . 30066 PNS 39 . SING C42 H422 no N 39 . 30066 PNS 40 . SING C42 H421 no N 40 . 30066 PNS 41 . SING C43 S44 no N 41 . 30066 PNS 42 . SING C43 H431 no N 42 . 30066 PNS 43 . SING C43 H432 no N 43 . 30066 PNS 44 . SING S44 H44 no N 44 . 30066 PNS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30066 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 mM [U-13C; U-15N] PigG, 50 mM KPi, 5 mM TCEP, .1 % sodium azide, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PigG '[U-13C; U-15N]' . . 1 $entity_1 . . 1.5 . . mM . . . . 30066 1 2 KPi 'natural abundance' . . . . . . 50 . . mM . . . . 30066 1 3 TCEP 'natural abundance' . . . . . . 5 . . mM . . . . 30066 1 4 'sodium azide' 'natural abundance' . . . . . . .1 . . % . . . . 30066 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30066 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 30066 1 pH 7.4 . pH 30066 1 pressure 1 . atm 30066 1 temperature 298 . K 30066 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30066 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30066 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30066 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30066 _Software.ID 2 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30066 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30066 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30066 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30066 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30066 3 'peak picking' 30066 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30066 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model vs800 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 30066 _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 NMR_spectrometer_1 Varian vs800 . 800 . . . 30066 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 30066 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30066 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30066 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30066 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30066 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30066 1 6 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30066 1 7 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30066 1 8 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30066 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30066 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30066 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . 30066 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30066 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 30066 1 2 '3D HNCACB' . . . 30066 1 4 '3D CBCA(CO)NH' . . . 30066 1 8 '2D 1H-13C HSQC' . . . 30066 1 9 '3D HCCH-TOCSY' . . . 30066 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 30066 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 LEU HB2 H 1 1.736 0.001 . . . . . A 2 LEU HB2 . 30066 1 2 . 1 1 2 2 LEU HB3 H 1 1.736 0.001 . . . . . A 2 LEU HB3 . 30066 1 3 . 1 1 2 2 LEU HG H 1 1.594 0.001 . . . . . A 2 LEU HG . 30066 1 4 . 1 1 2 2 LEU HD11 H 1 0.946 0.001 . . . . . A 2 LEU HD11 . 30066 1 5 . 1 1 2 2 LEU HD12 H 1 0.946 0.001 . . . . . A 2 LEU HD12 . 30066 1 6 . 1 1 2 2 LEU HD13 H 1 0.946 0.001 . . . . . A 2 LEU HD13 . 30066 1 7 . 1 1 2 2 LEU HD21 H 1 0.946 0.001 . . . . . A 2 LEU HD21 . 30066 1 8 . 1 1 2 2 LEU HD22 H 1 0.946 0.001 . . . . . A 2 LEU HD22 . 30066 1 9 . 1 1 2 2 LEU HD23 H 1 0.946 0.001 . . . . . A 2 LEU HD23 . 30066 1 10 . 1 1 2 2 LEU C C 13 177.894 0.000 . . . . . A 2 LEU C . 30066 1 11 . 1 1 2 2 LEU CB C 13 41.429 0.012 . . . . . A 2 LEU CB . 30066 1 12 . 1 1 2 2 LEU CG C 13 26.777 0.076 . . . . . A 2 LEU CG . 30066 1 13 . 1 1 2 2 LEU CD1 C 13 22.709 0.021 . . . . . A 2 LEU CD1 . 30066 1 14 . 1 1 3 3 GLU H H 1 9.492 0.009 . . . . . A 3 GLU H . 30066 1 15 . 1 1 3 3 GLU HA H 1 3.611 0.001 . . . . . A 3 GLU HA . 30066 1 16 . 1 1 3 3 GLU HB2 H 1 1.919 0.001 . . . . . A 3 GLU HB2 . 30066 1 17 . 1 1 3 3 GLU HB3 H 1 2.133 0.000 . . . . . A 3 GLU HB3 . 30066 1 18 . 1 1 3 3 GLU HG2 H 1 2.134 0.001 . . . . . A 3 GLU HG2 . 30066 1 19 . 1 1 3 3 GLU HG3 H 1 2.221 0.002 . . . . . A 3 GLU HG3 . 30066 1 20 . 1 1 3 3 GLU C C 13 177.528 0.000 . . . . . A 3 GLU C . 30066 1 21 . 1 1 3 3 GLU CA C 13 60.978 0.018 . . . . . A 3 GLU CA . 30066 1 22 . 1 1 3 3 GLU CB C 13 29.812 0.024 . . . . . A 3 GLU CB . 30066 1 23 . 1 1 3 3 GLU CG C 13 36.979 0.018 . . . . . A 3 GLU CG . 30066 1 24 . 1 1 3 3 GLU N N 15 118.210 0.011 . . . . . A 3 GLU N . 30066 1 25 . 1 1 4 4 SER H H 1 7.393 0.002 . . . . . A 4 SER H . 30066 1 26 . 1 1 4 4 SER HA H 1 4.197 0.001 . . . . . A 4 SER HA . 30066 1 27 . 1 1 4 4 SER HB2 H 1 3.978 0.000 . . . . . A 4 SER HB2 . 30066 1 28 . 1 1 4 4 SER HB3 H 1 3.978 0.000 . . . . . A 4 SER HB3 . 30066 1 29 . 1 1 4 4 SER C C 13 177.171 0.000 . . . . . A 4 SER C . 30066 1 30 . 1 1 4 4 SER CA C 13 61.133 0.036 . . . . . A 4 SER CA . 30066 1 31 . 1 1 4 4 SER CB C 13 62.484 0.016 . . . . . A 4 SER CB . 30066 1 32 . 1 1 4 4 SER N N 15 111.933 0.008 . . . . . A 4 SER N . 30066 1 33 . 1 1 5 5 LYS H H 1 7.981 0.012 . . . . . A 5 LYS H . 30066 1 34 . 1 1 5 5 LYS HA H 1 4.172 0.005 . . . . . A 5 LYS HA . 30066 1 35 . 1 1 5 5 LYS HB2 H 1 2.133 0.002 . . . . . A 5 LYS HB2 . 30066 1 36 . 1 1 5 5 LYS HB3 H 1 1.962 0.000 . . . . . A 5 LYS HB3 . 30066 1 37 . 1 1 5 5 LYS HG2 H 1 1.513 0.001 . . . . . A 5 LYS HG2 . 30066 1 38 . 1 1 5 5 LYS HG3 H 1 1.723 0.001 . . . . . A 5 LYS HG3 . 30066 1 39 . 1 1 5 5 LYS HD2 H 1 1.592 0.001 . . . . . A 5 LYS HD2 . 30066 1 40 . 1 1 5 5 LYS HD3 H 1 1.646 0.001 . . . . . A 5 LYS HD3 . 30066 1 41 . 1 1 5 5 LYS HE2 H 1 2.930 0.004 . . . . . A 5 LYS HE2 . 30066 1 42 . 1 1 5 5 LYS HE3 H 1 2.930 0.004 . . . . . A 5 LYS HE3 . 30066 1 43 . 1 1 5 5 LYS C C 13 180.256 0.000 . . . . . A 5 LYS C . 30066 1 44 . 1 1 5 5 LYS CA C 13 59.510 0.025 . . . . . A 5 LYS CA . 30066 1 45 . 1 1 5 5 LYS CB C 13 32.700 0.096 . . . . . A 5 LYS CB . 30066 1 46 . 1 1 5 5 LYS CG C 13 25.569 0.018 . . . . . A 5 LYS CG . 30066 1 47 . 1 1 5 5 LYS CD C 13 29.334 0.013 . . . . . A 5 LYS CD . 30066 1 48 . 1 1 5 5 LYS CE C 13 41.978 0.015 . . . . . A 5 LYS CE . 30066 1 49 . 1 1 5 5 LYS N N 15 121.880 0.028 . . . . . A 5 LYS N . 30066 1 50 . 1 1 6 6 LEU H H 1 8.811 0.008 . . . . . A 6 LEU H . 30066 1 51 . 1 1 6 6 LEU HA H 1 3.979 0.006 . . . . . A 6 LEU HA . 30066 1 52 . 1 1 6 6 LEU HB2 H 1 2.063 0.000 . . . . . A 6 LEU HB2 . 30066 1 53 . 1 1 6 6 LEU HB3 H 1 1.508 0.001 . . . . . A 6 LEU HB3 . 30066 1 54 . 1 1 6 6 LEU HG H 1 1.770 0.001 . . . . . A 6 LEU HG . 30066 1 55 . 1 1 6 6 LEU HD11 H 1 1.091 0.001 . . . . . A 6 LEU HD11 . 30066 1 56 . 1 1 6 6 LEU HD12 H 1 1.091 0.001 . . . . . A 6 LEU HD12 . 30066 1 57 . 1 1 6 6 LEU HD13 H 1 1.091 0.001 . . . . . A 6 LEU HD13 . 30066 1 58 . 1 1 6 6 LEU HD21 H 1 1.026 0.000 . . . . . A 6 LEU HD21 . 30066 1 59 . 1 1 6 6 LEU HD22 H 1 1.026 0.000 . . . . . A 6 LEU HD22 . 30066 1 60 . 1 1 6 6 LEU HD23 H 1 1.026 0.000 . . . . . A 6 LEU HD23 . 30066 1 61 . 1 1 6 6 LEU C C 13 178.305 0.000 . . . . . A 6 LEU C . 30066 1 62 . 1 1 6 6 LEU CA C 13 58.138 0.010 . . . . . A 6 LEU CA . 30066 1 63 . 1 1 6 6 LEU CB C 13 43.398 0.037 . . . . . A 6 LEU CB . 30066 1 64 . 1 1 6 6 LEU CG C 13 28.141 0.017 . . . . . A 6 LEU CG . 30066 1 65 . 1 1 6 6 LEU CD1 C 13 24.676 0.012 . . . . . A 6 LEU CD1 . 30066 1 66 . 1 1 6 6 LEU CD2 C 13 26.181 0.044 . . . . . A 6 LEU CD2 . 30066 1 67 . 1 1 6 6 LEU N N 15 121.280 0.028 . . . . . A 6 LEU N . 30066 1 68 . 1 1 7 7 ILE H H 1 8.302 0.010 . . . . . A 7 ILE H . 30066 1 69 . 1 1 7 7 ILE HA H 1 3.448 0.004 . . . . . A 7 ILE HA . 30066 1 70 . 1 1 7 7 ILE HB H 1 1.932 0.000 . . . . . A 7 ILE HB . 30066 1 71 . 1 1 7 7 ILE HG12 H 1 1.878 0.001 . . . . . A 7 ILE HG12 . 30066 1 72 . 1 1 7 7 ILE HG13 H 1 0.859 0.001 . . . . . A 7 ILE HG13 . 30066 1 73 . 1 1 7 7 ILE HG21 H 1 0.855 0.002 . . . . . A 7 ILE HG21 . 30066 1 74 . 1 1 7 7 ILE HG22 H 1 0.855 0.002 . . . . . A 7 ILE HG22 . 30066 1 75 . 1 1 7 7 ILE HG23 H 1 0.855 0.002 . . . . . A 7 ILE HG23 . 30066 1 76 . 1 1 7 7 ILE HD11 H 1 0.768 0.001 . . . . . A 7 ILE HD11 . 30066 1 77 . 1 1 7 7 ILE HD12 H 1 0.768 0.001 . . . . . A 7 ILE HD12 . 30066 1 78 . 1 1 7 7 ILE HD13 H 1 0.768 0.001 . . . . . A 7 ILE HD13 . 30066 1 79 . 1 1 7 7 ILE C C 13 177.172 0.000 . . . . . A 7 ILE C . 30066 1 80 . 1 1 7 7 ILE CA C 13 65.996 0.077 . . . . . A 7 ILE CA . 30066 1 81 . 1 1 7 7 ILE CB C 13 37.672 0.036 . . . . . A 7 ILE CB . 30066 1 82 . 1 1 7 7 ILE CG1 C 13 30.721 0.082 . . . . . A 7 ILE CG1 . 30066 1 83 . 1 1 7 7 ILE CG2 C 13 16.440 0.022 . . . . . A 7 ILE CG2 . 30066 1 84 . 1 1 7 7 ILE CD1 C 13 12.950 0.004 . . . . . A 7 ILE CD1 . 30066 1 85 . 1 1 7 7 ILE N N 15 120.231 0.002 . . . . . A 7 ILE N . 30066 1 86 . 1 1 8 8 ASN H H 1 8.027 0.010 . . . . . A 8 ASN H . 30066 1 87 . 1 1 8 8 ASN HA H 1 4.325 0.000 . . . . . A 8 ASN HA . 30066 1 88 . 1 1 8 8 ASN HB2 H 1 2.822 0.009 . . . . . A 8 ASN HB2 . 30066 1 89 . 1 1 8 8 ASN HB3 H 1 2.822 0.009 . . . . . A 8 ASN HB3 . 30066 1 90 . 1 1 8 8 ASN HD21 H 1 6.938 0.001 . . . . . A 8 ASN HD21 . 30066 1 91 . 1 1 8 8 ASN HD22 H 1 7.633 0.002 . . . . . A 8 ASN HD22 . 30066 1 92 . 1 1 8 8 ASN C C 13 177.554 0.000 . . . . . A 8 ASN C . 30066 1 93 . 1 1 8 8 ASN CA C 13 56.543 0.003 . . . . . A 8 ASN CA . 30066 1 94 . 1 1 8 8 ASN CB C 13 38.336 0.003 . . . . . A 8 ASN CB . 30066 1 95 . 1 1 8 8 ASN N N 15 116.348 0.008 . . . . . A 8 ASN N . 30066 1 96 . 1 1 8 8 ASN ND2 N 15 112.546 0.028 . . . . . A 8 ASN ND2 . 30066 1 97 . 1 1 9 9 HIS H H 1 8.221 0.014 . . . . . A 9 HIS H . 30066 1 98 . 1 1 9 9 HIS HA H 1 4.081 0.010 . . . . . A 9 HIS HA . 30066 1 99 . 1 1 9 9 HIS HB2 H 1 2.624 0.009 . . . . . A 9 HIS HB2 . 30066 1 100 . 1 1 9 9 HIS HB3 H 1 2.624 0.009 . . . . . A 9 HIS HB3 . 30066 1 101 . 1 1 9 9 HIS HD2 H 1 5.995 0.000 . . . . . A 9 HIS HD2 . 30066 1 102 . 1 1 9 9 HIS C C 13 176.453 0.000 . . . . . A 9 HIS C . 30066 1 103 . 1 1 9 9 HIS CA C 13 60.020 0.030 . . . . . A 9 HIS CA . 30066 1 104 . 1 1 9 9 HIS CB C 13 30.275 0.051 . . . . . A 9 HIS CB . 30066 1 105 . 1 1 9 9 HIS CD2 C 13 117.070 0.008 . . . . . A 9 HIS CD2 . 30066 1 106 . 1 1 9 9 HIS CE1 C 13 138.207 0.005 . . . . . A 9 HIS CE1 . 30066 1 107 . 1 1 9 9 HIS N N 15 120.853 0.018 . . . . . A 9 HIS N . 30066 1 108 . 1 1 10 10 ILE H H 1 8.555 0.011 . . . . . A 10 ILE H . 30066 1 109 . 1 1 10 10 ILE HA H 1 3.532 0.001 . . . . . A 10 ILE HA . 30066 1 110 . 1 1 10 10 ILE HB H 1 1.835 0.002 . . . . . A 10 ILE HB . 30066 1 111 . 1 1 10 10 ILE HG12 H 1 1.857 0.000 . . . . . A 10 ILE HG12 . 30066 1 112 . 1 1 10 10 ILE HG13 H 1 0.979 0.001 . . . . . A 10 ILE HG13 . 30066 1 113 . 1 1 10 10 ILE HG21 H 1 0.833 0.002 . . . . . A 10 ILE HG21 . 30066 1 114 . 1 1 10 10 ILE HG22 H 1 0.833 0.002 . . . . . A 10 ILE HG22 . 30066 1 115 . 1 1 10 10 ILE HG23 H 1 0.833 0.002 . . . . . A 10 ILE HG23 . 30066 1 116 . 1 1 10 10 ILE HD11 H 1 0.744 0.001 . . . . . A 10 ILE HD11 . 30066 1 117 . 1 1 10 10 ILE HD12 H 1 0.744 0.001 . . . . . A 10 ILE HD12 . 30066 1 118 . 1 1 10 10 ILE HD13 H 1 0.744 0.001 . . . . . A 10 ILE HD13 . 30066 1 119 . 1 1 10 10 ILE C C 13 178.014 0.000 . . . . . A 10 ILE C . 30066 1 120 . 1 1 10 10 ILE CA C 13 64.792 0.012 . . . . . A 10 ILE CA . 30066 1 121 . 1 1 10 10 ILE CB C 13 37.888 0.003 . . . . . A 10 ILE CB . 30066 1 122 . 1 1 10 10 ILE CG1 C 13 30.709 0.005 . . . . . A 10 ILE CG1 . 30066 1 123 . 1 1 10 10 ILE CG2 C 13 17.655 0.019 . . . . . A 10 ILE CG2 . 30066 1 124 . 1 1 10 10 ILE CD1 C 13 14.308 0.022 . . . . . A 10 ILE CD1 . 30066 1 125 . 1 1 10 10 ILE N N 15 118.773 0.007 . . . . . A 10 ILE N . 30066 1 126 . 1 1 11 11 ALA H H 1 8.488 0.006 . . . . . A 11 ALA H . 30066 1 127 . 1 1 11 11 ALA HA H 1 3.950 0.000 . . . . . A 11 ALA HA . 30066 1 128 . 1 1 11 11 ALA HB1 H 1 1.232 0.001 . . . . . A 11 ALA HB1 . 30066 1 129 . 1 1 11 11 ALA HB2 H 1 1.232 0.001 . . . . . A 11 ALA HB2 . 30066 1 130 . 1 1 11 11 ALA HB3 H 1 1.232 0.001 . . . . . A 11 ALA HB3 . 30066 1 131 . 1 1 11 11 ALA C C 13 180.958 0.000 . . . . . A 11 ALA C . 30066 1 132 . 1 1 11 11 ALA CA C 13 55.055 0.010 . . . . . A 11 ALA CA . 30066 1 133 . 1 1 11 11 ALA CB C 13 18.495 0.003 . . . . . A 11 ALA CB . 30066 1 134 . 1 1 11 11 ALA N N 15 120.579 0.002 . . . . . A 11 ALA N . 30066 1 135 . 1 1 12 12 THR H H 1 8.064 0.003 . . . . . A 12 THR H . 30066 1 136 . 1 1 12 12 THR HA H 1 3.578 0.001 . . . . . A 12 THR HA . 30066 1 137 . 1 1 12 12 THR HB H 1 4.075 0.000 . . . . . A 12 THR HB . 30066 1 138 . 1 1 12 12 THR HG21 H 1 1.143 0.001 . . . . . A 12 THR HG21 . 30066 1 139 . 1 1 12 12 THR HG22 H 1 1.143 0.001 . . . . . A 12 THR HG22 . 30066 1 140 . 1 1 12 12 THR HG23 H 1 1.143 0.001 . . . . . A 12 THR HG23 . 30066 1 141 . 1 1 12 12 THR C C 13 175.479 0.000 . . . . . A 12 THR C . 30066 1 142 . 1 1 12 12 THR CA C 13 66.310 0.015 . . . . . A 12 THR CA . 30066 1 143 . 1 1 12 12 THR CB C 13 69.101 0.031 . . . . . A 12 THR CB . 30066 1 144 . 1 1 12 12 THR CG2 C 13 21.389 0.017 . . . . . A 12 THR CG2 . 30066 1 145 . 1 1 12 12 THR N N 15 112.572 0.012 . . . . . A 12 THR N . 30066 1 146 . 1 1 13 13 GLN H H 1 8.288 0.003 . . . . . A 13 GLN H . 30066 1 147 . 1 1 13 13 GLN HA H 1 3.774 0.001 . . . . . A 13 GLN HA . 30066 1 148 . 1 1 13 13 GLN HB2 H 1 0.780 0.005 . . . . . A 13 GLN HB2 . 30066 1 149 . 1 1 13 13 GLN HB3 H 1 0.908 0.002 . . . . . A 13 GLN HB3 . 30066 1 150 . 1 1 13 13 GLN HG2 H 1 1.205 0.005 . . . . . A 13 GLN HG2 . 30066 1 151 . 1 1 13 13 GLN HG3 H 1 1.519 0.002 . . . . . A 13 GLN HG3 . 30066 1 152 . 1 1 13 13 GLN HE21 H 1 6.685 0.000 . . . . . A 13 GLN HE21 . 30066 1 153 . 1 1 13 13 GLN HE22 H 1 7.183 0.000 . . . . . A 13 GLN HE22 . 30066 1 154 . 1 1 13 13 GLN C C 13 177.584 0.000 . . . . . A 13 GLN C . 30066 1 155 . 1 1 13 13 GLN CA C 13 57.249 0.028 . . . . . A 13 GLN CA . 30066 1 156 . 1 1 13 13 GLN CB C 13 28.403 0.019 . . . . . A 13 GLN CB . 30066 1 157 . 1 1 13 13 GLN CG C 13 32.602 0.004 . . . . . A 13 GLN CG . 30066 1 158 . 1 1 13 13 GLN N N 15 118.479 0.001 . . . . . A 13 GLN N . 30066 1 159 . 1 1 13 13 GLN NE2 N 15 112.379 0.019 . . . . . A 13 GLN NE2 . 30066 1 160 . 1 1 14 14 PHE H H 1 7.967 0.009 . . . . . A 14 PHE H . 30066 1 161 . 1 1 14 14 PHE HA H 1 4.984 0.006 . . . . . A 14 PHE HA . 30066 1 162 . 1 1 14 14 PHE HB2 H 1 3.422 0.001 . . . . . A 14 PHE HB2 . 30066 1 163 . 1 1 14 14 PHE HB3 H 1 2.755 0.002 . . . . . A 14 PHE HB3 . 30066 1 164 . 1 1 14 14 PHE HD1 H 1 7.309 0.000 . . . . . A 14 PHE HD1 . 30066 1 165 . 1 1 14 14 PHE HD2 H 1 7.309 0.000 . . . . . A 14 PHE HD2 . 30066 1 166 . 1 1 14 14 PHE HE1 H 1 7.199 0.000 . . . . . A 14 PHE HE1 . 30066 1 167 . 1 1 14 14 PHE HE2 H 1 7.199 0.000 . . . . . A 14 PHE HE2 . 30066 1 168 . 1 1 14 14 PHE HZ H 1 7.341 0.000 . . . . . A 14 PHE HZ . 30066 1 169 . 1 1 14 14 PHE C C 13 176.488 0.000 . . . . . A 14 PHE C . 30066 1 170 . 1 1 14 14 PHE CA C 13 57.698 0.075 . . . . . A 14 PHE CA . 30066 1 171 . 1 1 14 14 PHE CB C 13 40.780 0.037 . . . . . A 14 PHE CB . 30066 1 172 . 1 1 14 14 PHE CD1 C 13 132.103 0.016 . . . . . A 14 PHE CD1 . 30066 1 173 . 1 1 14 14 PHE CE1 C 13 130.589 0.000 . . . . . A 14 PHE CE1 . 30066 1 174 . 1 1 14 14 PHE CZ C 13 130.065 0.000 . . . . . A 14 PHE CZ . 30066 1 175 . 1 1 14 14 PHE N N 15 112.533 0.003 . . . . . A 14 PHE N . 30066 1 176 . 1 1 15 15 LEU H H 1 7.113 0.009 . . . . . A 15 LEU H . 30066 1 177 . 1 1 15 15 LEU HA H 1 4.857 0.005 . . . . . A 15 LEU HA . 30066 1 178 . 1 1 15 15 LEU HB2 H 1 2.071 0.001 . . . . . A 15 LEU HB2 . 30066 1 179 . 1 1 15 15 LEU HB3 H 1 1.919 0.001 . . . . . A 15 LEU HB3 . 30066 1 180 . 1 1 15 15 LEU HG H 1 1.480 0.001 . . . . . A 15 LEU HG . 30066 1 181 . 1 1 15 15 LEU HD11 H 1 0.911 0.002 . . . . . A 15 LEU HD11 . 30066 1 182 . 1 1 15 15 LEU HD12 H 1 0.911 0.002 . . . . . A 15 LEU HD12 . 30066 1 183 . 1 1 15 15 LEU HD13 H 1 0.911 0.002 . . . . . A 15 LEU HD13 . 30066 1 184 . 1 1 15 15 LEU HD21 H 1 0.930 0.001 . . . . . A 15 LEU HD21 . 30066 1 185 . 1 1 15 15 LEU HD22 H 1 0.930 0.001 . . . . . A 15 LEU HD22 . 30066 1 186 . 1 1 15 15 LEU HD23 H 1 0.930 0.001 . . . . . A 15 LEU HD23 . 30066 1 187 . 1 1 15 15 LEU C C 13 177.858 0.000 . . . . . A 15 LEU C . 30066 1 188 . 1 1 15 15 LEU CA C 13 53.849 0.000 . . . . . A 15 LEU CA . 30066 1 189 . 1 1 15 15 LEU CB C 13 42.684 0.022 . . . . . A 15 LEU CB . 30066 1 190 . 1 1 15 15 LEU CG C 13 26.563 0.054 . . . . . A 15 LEU CG . 30066 1 191 . 1 1 15 15 LEU CD1 C 13 26.538 0.000 . . . . . A 15 LEU CD1 . 30066 1 192 . 1 1 15 15 LEU CD2 C 13 23.264 0.007 . . . . . A 15 LEU CD2 . 30066 1 193 . 1 1 15 15 LEU N N 15 118.725 0.001 . . . . . A 15 LEU N . 30066 1 194 . 1 1 16 16 ASP H H 1 8.879 0.008 . . . . . A 16 ASP H . 30066 1 195 . 1 1 16 16 ASP HA H 1 4.383 0.002 . . . . . A 16 ASP HA . 30066 1 196 . 1 1 16 16 ASP HB2 H 1 2.546 0.002 . . . . . A 16 ASP HB2 . 30066 1 197 . 1 1 16 16 ASP HB3 H 1 2.995 0.003 . . . . . A 16 ASP HB3 . 30066 1 198 . 1 1 16 16 ASP C C 13 175.840 0.000 . . . . . A 16 ASP C . 30066 1 199 . 1 1 16 16 ASP CA C 13 55.424 0.003 . . . . . A 16 ASP CA . 30066 1 200 . 1 1 16 16 ASP CB C 13 40.042 0.052 . . . . . A 16 ASP CB . 30066 1 201 . 1 1 16 16 ASP N N 15 120.588 0.008 . . . . . A 16 ASP N . 30066 1 202 . 1 1 17 17 GLY H H 1 8.456 0.009 . . . . . A 17 GLY H . 30066 1 203 . 1 1 17 17 GLY HA2 H 1 3.138 0.000 . . . . . A 17 GLY HA2 . 30066 1 204 . 1 1 17 17 GLY HA3 H 1 4.204 0.005 . . . . . A 17 GLY HA3 . 30066 1 205 . 1 1 17 17 GLY C C 13 174.033 0.000 . . . . . A 17 GLY C . 30066 1 206 . 1 1 17 17 GLY CA C 13 45.124 0.013 . . . . . A 17 GLY CA . 30066 1 207 . 1 1 17 17 GLY N N 15 103.653 0.006 . . . . . A 17 GLY N . 30066 1 208 . 1 1 18 18 GLU H H 1 7.583 0.006 . . . . . A 18 GLU H . 30066 1 209 . 1 1 18 18 GLU HA H 1 4.296 0.001 . . . . . A 18 GLU HA . 30066 1 210 . 1 1 18 18 GLU HB2 H 1 2.138 0.000 . . . . . A 18 GLU HB2 . 30066 1 211 . 1 1 18 18 GLU HB3 H 1 2.046 0.000 . . . . . A 18 GLU HB3 . 30066 1 212 . 1 1 18 18 GLU HG2 H 1 2.268 0.000 . . . . . A 18 GLU HG2 . 30066 1 213 . 1 1 18 18 GLU HG3 H 1 2.290 0.000 . . . . . A 18 GLU HG3 . 30066 1 214 . 1 1 18 18 GLU C C 13 175.317 0.000 . . . . . A 18 GLU C . 30066 1 215 . 1 1 18 18 GLU CA C 13 56.043 0.025 . . . . . A 18 GLU CA . 30066 1 216 . 1 1 18 18 GLU CB C 13 29.478 0.015 . . . . . A 18 GLU CB . 30066 1 217 . 1 1 18 18 GLU CG C 13 35.957 0.049 . . . . . A 18 GLU CG . 30066 1 218 . 1 1 18 18 GLU N N 15 122.058 0.004 . . . . . A 18 GLU N . 30066 1 219 . 1 1 19 19 LYS H H 1 8.238 0.009 . . . . . A 19 LYS H . 30066 1 220 . 1 1 19 19 LYS HA H 1 4.240 0.003 . . . . . A 19 LYS HA . 30066 1 221 . 1 1 19 19 LYS HB2 H 1 1.739 0.001 . . . . . A 19 LYS HB2 . 30066 1 222 . 1 1 19 19 LYS HB3 H 1 1.739 0.001 . . . . . A 19 LYS HB3 . 30066 1 223 . 1 1 19 19 LYS HG2 H 1 1.341 0.004 . . . . . A 19 LYS HG2 . 30066 1 224 . 1 1 19 19 LYS HG3 H 1 1.294 0.000 . . . . . A 19 LYS HG3 . 30066 1 225 . 1 1 19 19 LYS HD2 H 1 1.627 0.001 . . . . . A 19 LYS HD2 . 30066 1 226 . 1 1 19 19 LYS HD3 H 1 1.627 0.001 . . . . . A 19 LYS HD3 . 30066 1 227 . 1 1 19 19 LYS HE2 H 1 2.943 0.005 . . . . . A 19 LYS HE2 . 30066 1 228 . 1 1 19 19 LYS HE3 H 1 2.943 0.005 . . . . . A 19 LYS HE3 . 30066 1 229 . 1 1 19 19 LYS C C 13 177.081 0.000 . . . . . A 19 LYS C . 30066 1 230 . 1 1 19 19 LYS CA C 13 56.248 0.046 . . . . . A 19 LYS CA . 30066 1 231 . 1 1 19 19 LYS CB C 13 33.360 0.027 . . . . . A 19 LYS CB . 30066 1 232 . 1 1 19 19 LYS CG C 13 24.771 0.015 . . . . . A 19 LYS CG . 30066 1 233 . 1 1 19 19 LYS CD C 13 29.160 0.037 . . . . . A 19 LYS CD . 30066 1 234 . 1 1 19 19 LYS CE C 13 42.103 0.000 . . . . . A 19 LYS CE . 30066 1 235 . 1 1 19 19 LYS N N 15 122.538 0.058 . . . . . A 19 LYS N . 30066 1 236 . 1 1 20 20 ASP H H 1 8.493 0.006 . . . . . A 20 ASP H . 30066 1 237 . 1 1 20 20 ASP HA H 1 4.377 0.001 . . . . . A 20 ASP HA . 30066 1 238 . 1 1 20 20 ASP HB2 H 1 2.620 0.005 . . . . . A 20 ASP HB2 . 30066 1 239 . 1 1 20 20 ASP HB3 H 1 2.620 0.005 . . . . . A 20 ASP HB3 . 30066 1 240 . 1 1 20 20 ASP C C 13 177.175 0.000 . . . . . A 20 ASP C . 30066 1 241 . 1 1 20 20 ASP CA C 13 56.336 0.014 . . . . . A 20 ASP CA . 30066 1 242 . 1 1 20 20 ASP CB C 13 40.562 0.013 . . . . . A 20 ASP CB . 30066 1 243 . 1 1 20 20 ASP N N 15 121.014 0.005 . . . . . A 20 ASP N . 30066 1 244 . 1 1 21 21 GLY H H 1 8.593 0.001 . . . . . A 21 GLY H . 30066 1 245 . 1 1 21 21 GLY HA2 H 1 3.833 0.003 . . . . . A 21 GLY HA2 . 30066 1 246 . 1 1 21 21 GLY HA3 H 1 3.907 0.000 . . . . . A 21 GLY HA3 . 30066 1 247 . 1 1 21 21 GLY C C 13 173.260 0.000 . . . . . A 21 GLY C . 30066 1 248 . 1 1 21 21 GLY CA C 13 45.236 0.018 . . . . . A 21 GLY CA . 30066 1 249 . 1 1 21 21 GLY N N 15 110.572 0.007 . . . . . A 21 GLY N . 30066 1 250 . 1 1 22 22 LEU H H 1 7.530 0.007 . . . . . A 22 LEU H . 30066 1 251 . 1 1 22 22 LEU HA H 1 4.663 0.004 . . . . . A 22 LEU HA . 30066 1 252 . 1 1 22 22 LEU HB2 H 1 1.671 0.000 . . . . . A 22 LEU HB2 . 30066 1 253 . 1 1 22 22 LEU HB3 H 1 1.364 0.007 . . . . . A 22 LEU HB3 . 30066 1 254 . 1 1 22 22 LEU HG H 1 1.448 0.002 . . . . . A 22 LEU HG . 30066 1 255 . 1 1 22 22 LEU HD11 H 1 0.855 0.002 . . . . . A 22 LEU HD11 . 30066 1 256 . 1 1 22 22 LEU HD12 H 1 0.855 0.002 . . . . . A 22 LEU HD12 . 30066 1 257 . 1 1 22 22 LEU HD13 H 1 0.855 0.002 . . . . . A 22 LEU HD13 . 30066 1 258 . 1 1 22 22 LEU HD21 H 1 0.895 0.001 . . . . . A 22 LEU HD21 . 30066 1 259 . 1 1 22 22 LEU HD22 H 1 0.895 0.001 . . . . . A 22 LEU HD22 . 30066 1 260 . 1 1 22 22 LEU HD23 H 1 0.895 0.001 . . . . . A 22 LEU HD23 . 30066 1 261 . 1 1 22 22 LEU C C 13 174.491 0.000 . . . . . A 22 LEU C . 30066 1 262 . 1 1 22 22 LEU CA C 13 53.957 0.027 . . . . . A 22 LEU CA . 30066 1 263 . 1 1 22 22 LEU CB C 13 43.523 0.015 . . . . . A 22 LEU CB . 30066 1 264 . 1 1 22 22 LEU CG C 13 26.986 0.000 . . . . . A 22 LEU CG . 30066 1 265 . 1 1 22 22 LEU CD1 C 13 26.459 0.039 . . . . . A 22 LEU CD1 . 30066 1 266 . 1 1 22 22 LEU CD2 C 13 24.224 0.016 . . . . . A 22 LEU CD2 . 30066 1 267 . 1 1 22 22 LEU N N 15 121.502 0.045 . . . . . A 22 LEU N . 30066 1 268 . 1 1 23 23 ASP H H 1 9.200 0.004 . . . . . A 23 ASP H . 30066 1 269 . 1 1 23 23 ASP HA H 1 4.672 0.000 . . . . . A 23 ASP HA . 30066 1 270 . 1 1 23 23 ASP HB2 H 1 2.679 0.000 . . . . . A 23 ASP HB2 . 30066 1 271 . 1 1 23 23 ASP HB3 H 1 3.119 0.007 . . . . . A 23 ASP HB3 . 30066 1 272 . 1 1 23 23 ASP C C 13 176.779 0.000 . . . . . A 23 ASP C . 30066 1 273 . 1 1 23 23 ASP CA C 13 52.796 0.000 . . . . . A 23 ASP CA . 30066 1 274 . 1 1 23 23 ASP CB C 13 42.653 0.038 . . . . . A 23 ASP CB . 30066 1 275 . 1 1 23 23 ASP N N 15 125.001 0.000 . . . . . A 23 ASP N . 30066 1 276 . 1 1 24 24 SER H H 1 8.691 0.002 . . . . . A 24 SER H . 30066 1 277 . 1 1 24 24 SER HA H 1 4.049 0.001 . . . . . A 24 SER HA . 30066 1 278 . 1 1 24 24 SER HB2 H 1 3.888 0.000 . . . . . A 24 SER HB2 . 30066 1 279 . 1 1 24 24 SER HB3 H 1 3.950 0.000 . . . . . A 24 SER HB3 . 30066 1 280 . 1 1 24 24 SER C C 13 173.145 0.000 . . . . . A 24 SER C . 30066 1 281 . 1 1 24 24 SER CA C 13 61.311 0.006 . . . . . A 24 SER CA . 30066 1 282 . 1 1 24 24 SER CB C 13 62.603 0.037 . . . . . A 24 SER CB . 30066 1 283 . 1 1 24 24 SER N N 15 112.692 0.011 . . . . . A 24 SER N . 30066 1 284 . 1 1 25 25 GLN H H 1 8.559 0.003 . . . . . A 25 GLN H . 30066 1 285 . 1 1 25 25 GLN HA H 1 4.606 0.004 . . . . . A 25 GLN HA . 30066 1 286 . 1 1 25 25 GLN HB2 H 1 2.247 0.001 . . . . . A 25 GLN HB2 . 30066 1 287 . 1 1 25 25 GLN HB3 H 1 1.946 0.000 . . . . . A 25 GLN HB3 . 30066 1 288 . 1 1 25 25 GLN HG2 H 1 2.318 0.000 . . . . . A 25 GLN HG2 . 30066 1 289 . 1 1 25 25 GLN HG3 H 1 2.221 0.002 . . . . . A 25 GLN HG3 . 30066 1 290 . 1 1 25 25 GLN HE21 H 1 6.826 0.001 . . . . . A 25 GLN HE21 . 30066 1 291 . 1 1 25 25 GLN HE22 H 1 7.412 0.000 . . . . . A 25 GLN HE22 . 30066 1 292 . 1 1 25 25 GLN C C 13 175.796 0.000 . . . . . A 25 GLN C . 30066 1 293 . 1 1 25 25 GLN CA C 13 54.892 0.074 . . . . . A 25 GLN CA . 30066 1 294 . 1 1 25 25 GLN CB C 13 29.937 0.061 . . . . . A 25 GLN CB . 30066 1 295 . 1 1 25 25 GLN CG C 13 34.215 0.023 . . . . . A 25 GLN CG . 30066 1 296 . 1 1 25 25 GLN N N 15 116.393 0.002 . . . . . A 25 GLN N . 30066 1 297 . 1 1 25 25 GLN NE2 N 15 111.655 0.033 . . . . . A 25 GLN NE2 . 30066 1 298 . 1 1 26 26 THR H H 1 7.627 0.006 . . . . . A 26 THR H . 30066 1 299 . 1 1 26 26 THR HA H 1 4.184 0.003 . . . . . A 26 THR HA . 30066 1 300 . 1 1 26 26 THR HB H 1 3.950 0.001 . . . . . A 26 THR HB . 30066 1 301 . 1 1 26 26 THR HG21 H 1 1.177 0.003 . . . . . A 26 THR HG21 . 30066 1 302 . 1 1 26 26 THR HG22 H 1 1.177 0.003 . . . . . A 26 THR HG22 . 30066 1 303 . 1 1 26 26 THR HG23 H 1 1.177 0.003 . . . . . A 26 THR HG23 . 30066 1 304 . 1 1 26 26 THR CA C 13 62.695 0.012 . . . . . A 26 THR CA . 30066 1 305 . 1 1 26 26 THR CB C 13 70.541 0.003 . . . . . A 26 THR CB . 30066 1 306 . 1 1 26 26 THR CG2 C 13 21.621 0.010 . . . . . A 26 THR CG2 . 30066 1 307 . 1 1 26 26 THR N N 15 121.529 0.018 . . . . . A 26 THR N . 30066 1 308 . 1 1 27 27 PRO HA H 1 4.852 0.003 . . . . . A 27 PRO HA . 30066 1 309 . 1 1 27 27 PRO HB2 H 1 2.109 0.000 . . . . . A 27 PRO HB2 . 30066 1 310 . 1 1 27 27 PRO HB3 H 1 2.212 0.002 . . . . . A 27 PRO HB3 . 30066 1 311 . 1 1 27 27 PRO HG2 H 1 2.023 0.001 . . . . . A 27 PRO HG2 . 30066 1 312 . 1 1 27 27 PRO HG3 H 1 2.261 0.001 . . . . . A 27 PRO HG3 . 30066 1 313 . 1 1 27 27 PRO HD2 H 1 4.093 0.001 . . . . . A 27 PRO HD2 . 30066 1 314 . 1 1 27 27 PRO HD3 H 1 3.688 0.001 . . . . . A 27 PRO HD3 . 30066 1 315 . 1 1 27 27 PRO C C 13 175.630 0.000 . . . . . A 27 PRO C . 30066 1 316 . 1 1 27 27 PRO CB C 13 30.233 0.013 . . . . . A 27 PRO CB . 30066 1 317 . 1 1 27 27 PRO CG C 13 27.719 0.026 . . . . . A 27 PRO CG . 30066 1 318 . 1 1 27 27 PRO CD C 13 51.662 0.074 . . . . . A 27 PRO CD . 30066 1 319 . 1 1 28 28 LEU H H 1 8.227 0.008 . . . . . A 28 LEU H . 30066 1 320 . 1 1 28 28 LEU HA H 1 3.722 0.004 . . . . . A 28 LEU HA . 30066 1 321 . 1 1 28 28 LEU HB2 H 1 1.478 0.001 . . . . . A 28 LEU HB2 . 30066 1 322 . 1 1 28 28 LEU HB3 H 1 1.031 0.000 . . . . . A 28 LEU HB3 . 30066 1 323 . 1 1 28 28 LEU HG H 1 1.839 0.001 . . . . . A 28 LEU HG . 30066 1 324 . 1 1 28 28 LEU HD11 H 1 0.695 0.002 . . . . . A 28 LEU HD11 . 30066 1 325 . 1 1 28 28 LEU HD12 H 1 0.695 0.002 . . . . . A 28 LEU HD12 . 30066 1 326 . 1 1 28 28 LEU HD13 H 1 0.695 0.002 . . . . . A 28 LEU HD13 . 30066 1 327 . 1 1 28 28 LEU HD21 H 1 0.733 0.003 . . . . . A 28 LEU HD21 . 30066 1 328 . 1 1 28 28 LEU HD22 H 1 0.733 0.003 . . . . . A 28 LEU HD22 . 30066 1 329 . 1 1 28 28 LEU HD23 H 1 0.733 0.003 . . . . . A 28 LEU HD23 . 30066 1 330 . 1 1 28 28 LEU C C 13 178.911 0.000 . . . . . A 28 LEU C . 30066 1 331 . 1 1 28 28 LEU CA C 13 57.765 0.040 . . . . . A 28 LEU CA . 30066 1 332 . 1 1 28 28 LEU CB C 13 42.043 0.027 . . . . . A 28 LEU CB . 30066 1 333 . 1 1 28 28 LEU CG C 13 26.998 0.011 . . . . . A 28 LEU CG . 30066 1 334 . 1 1 28 28 LEU CD1 C 13 25.918 0.045 . . . . . A 28 LEU CD1 . 30066 1 335 . 1 1 28 28 LEU CD2 C 13 22.830 0.019 . . . . . A 28 LEU CD2 . 30066 1 336 . 1 1 28 28 LEU N N 15 126.703 0.015 . . . . . A 28 LEU N . 30066 1 337 . 1 1 29 29 PHE H H 1 8.716 0.009 . . . . . A 29 PHE H . 30066 1 338 . 1 1 29 29 PHE HA H 1 4.612 0.000 . . . . . A 29 PHE HA . 30066 1 339 . 1 1 29 29 PHE HB2 H 1 3.091 0.002 . . . . . A 29 PHE HB2 . 30066 1 340 . 1 1 29 29 PHE HB3 H 1 3.159 0.000 . . . . . A 29 PHE HB3 . 30066 1 341 . 1 1 29 29 PHE HD1 H 1 7.264 0.002 . . . . . A 29 PHE HD1 . 30066 1 342 . 1 1 29 29 PHE HD2 H 1 7.264 0.002 . . . . . A 29 PHE HD2 . 30066 1 343 . 1 1 29 29 PHE HE1 H 1 7.178 0.004 . . . . . A 29 PHE HE1 . 30066 1 344 . 1 1 29 29 PHE HE2 H 1 7.178 0.004 . . . . . A 29 PHE HE2 . 30066 1 345 . 1 1 29 29 PHE HZ H 1 6.902 0.000 . . . . . A 29 PHE HZ . 30066 1 346 . 1 1 29 29 PHE C C 13 180.195 0.000 . . . . . A 29 PHE C . 30066 1 347 . 1 1 29 29 PHE CA C 13 59.429 0.004 . . . . . A 29 PHE CA . 30066 1 348 . 1 1 29 29 PHE CB C 13 38.260 0.008 . . . . . A 29 PHE CB . 30066 1 349 . 1 1 29 29 PHE CD1 C 13 131.564 0.037 . . . . . A 29 PHE CD1 . 30066 1 350 . 1 1 29 29 PHE CE1 C 13 131.150 0.021 . . . . . A 29 PHE CE1 . 30066 1 351 . 1 1 29 29 PHE CZ C 13 128.628 0.016 . . . . . A 29 PHE CZ . 30066 1 352 . 1 1 29 29 PHE N N 15 116.614 0.006 . . . . . A 29 PHE N . 30066 1 353 . 1 1 30 30 GLU H H 1 7.716 0.011 . . . . . A 30 GLU H . 30066 1 354 . 1 1 30 30 GLU HA H 1 4.128 0.006 . . . . . A 30 GLU HA . 30066 1 355 . 1 1 30 30 GLU HB2 H 1 2.165 0.000 . . . . . A 30 GLU HB2 . 30066 1 356 . 1 1 30 30 GLU HB3 H 1 2.080 0.001 . . . . . A 30 GLU HB3 . 30066 1 357 . 1 1 30 30 GLU HG2 H 1 2.312 0.000 . . . . . A 30 GLU HG2 . 30066 1 358 . 1 1 30 30 GLU HG3 H 1 2.351 0.003 . . . . . A 30 GLU HG3 . 30066 1 359 . 1 1 30 30 GLU C C 13 177.905 0.000 . . . . . A 30 GLU C . 30066 1 360 . 1 1 30 30 GLU CA C 13 58.871 0.006 . . . . . A 30 GLU CA . 30066 1 361 . 1 1 30 30 GLU CB C 13 29.637 0.023 . . . . . A 30 GLU CB . 30066 1 362 . 1 1 30 30 GLU CG C 13 36.379 0.050 . . . . . A 30 GLU CG . 30066 1 363 . 1 1 30 30 GLU N N 15 120.945 0.013 . . . . . A 30 GLU N . 30066 1 364 . 1 1 31 31 LEU H H 1 7.325 0.007 . . . . . A 31 LEU H . 30066 1 365 . 1 1 31 31 LEU HA H 1 4.379 0.001 . . . . . A 31 LEU HA . 30066 1 366 . 1 1 31 31 LEU HB2 H 1 1.702 0.002 . . . . . A 31 LEU HB2 . 30066 1 367 . 1 1 31 31 LEU HB3 H 1 1.562 0.001 . . . . . A 31 LEU HB3 . 30066 1 368 . 1 1 31 31 LEU HG H 1 1.720 0.000 . . . . . A 31 LEU HG . 30066 1 369 . 1 1 31 31 LEU HD11 H 1 0.851 0.002 . . . . . A 31 LEU HD11 . 30066 1 370 . 1 1 31 31 LEU HD12 H 1 0.851 0.002 . . . . . A 31 LEU HD12 . 30066 1 371 . 1 1 31 31 LEU HD13 H 1 0.851 0.002 . . . . . A 31 LEU HD13 . 30066 1 372 . 1 1 31 31 LEU HD21 H 1 0.866 0.002 . . . . . A 31 LEU HD21 . 30066 1 373 . 1 1 31 31 LEU HD22 H 1 0.866 0.002 . . . . . A 31 LEU HD22 . 30066 1 374 . 1 1 31 31 LEU HD23 H 1 0.866 0.002 . . . . . A 31 LEU HD23 . 30066 1 375 . 1 1 31 31 LEU C C 13 176.147 0.000 . . . . . A 31 LEU C . 30066 1 376 . 1 1 31 31 LEU CA C 13 54.202 0.013 . . . . . A 31 LEU CA . 30066 1 377 . 1 1 31 31 LEU CB C 13 41.829 0.007 . . . . . A 31 LEU CB . 30066 1 378 . 1 1 31 31 LEU CG C 13 27.292 0.011 . . . . . A 31 LEU CG . 30066 1 379 . 1 1 31 31 LEU CD1 C 13 22.269 0.036 . . . . . A 31 LEU CD1 . 30066 1 380 . 1 1 31 31 LEU CD2 C 13 25.757 0.048 . . . . . A 31 LEU CD2 . 30066 1 381 . 1 1 31 31 LEU N N 15 115.387 0.003 . . . . . A 31 LEU N . 30066 1 382 . 1 1 32 32 ASN H H 1 7.835 0.003 . . . . . A 32 ASN H . 30066 1 383 . 1 1 32 32 ASN HA H 1 4.306 0.001 . . . . . A 32 ASN HA . 30066 1 384 . 1 1 32 32 ASN HB2 H 1 3.034 0.005 . . . . . A 32 ASN HB2 . 30066 1 385 . 1 1 32 32 ASN HB3 H 1 2.800 0.001 . . . . . A 32 ASN HB3 . 30066 1 386 . 1 1 32 32 ASN HD21 H 1 6.774 0.002 . . . . . A 32 ASN HD21 . 30066 1 387 . 1 1 32 32 ASN HD22 H 1 7.483 0.000 . . . . . A 32 ASN HD22 . 30066 1 388 . 1 1 32 32 ASN C C 13 174.323 0.000 . . . . . A 32 ASN C . 30066 1 389 . 1 1 32 32 ASN CA C 13 54.614 0.014 . . . . . A 32 ASN CA . 30066 1 390 . 1 1 32 32 ASN CB C 13 36.974 0.007 . . . . . A 32 ASN CB . 30066 1 391 . 1 1 32 32 ASN N N 15 114.042 0.009 . . . . . A 32 ASN N . 30066 1 392 . 1 1 32 32 ASN ND2 N 15 111.976 0.014 . . . . . A 32 ASN ND2 . 30066 1 393 . 1 1 33 33 ILE H H 1 7.798 0.008 . . . . . A 33 ILE H . 30066 1 394 . 1 1 33 33 ILE HA H 1 3.824 0.000 . . . . . A 33 ILE HA . 30066 1 395 . 1 1 33 33 ILE HB H 1 1.704 0.001 . . . . . A 33 ILE HB . 30066 1 396 . 1 1 33 33 ILE HG12 H 1 0.937 0.003 . . . . . A 33 ILE HG12 . 30066 1 397 . 1 1 33 33 ILE HG13 H 1 1.389 0.001 . . . . . A 33 ILE HG13 . 30066 1 398 . 1 1 33 33 ILE HG21 H 1 0.679 0.004 . . . . . A 33 ILE HG21 . 30066 1 399 . 1 1 33 33 ILE HG22 H 1 0.679 0.004 . . . . . A 33 ILE HG22 . 30066 1 400 . 1 1 33 33 ILE HG23 H 1 0.679 0.004 . . . . . A 33 ILE HG23 . 30066 1 401 . 1 1 33 33 ILE HD11 H 1 0.740 0.002 . . . . . A 33 ILE HD11 . 30066 1 402 . 1 1 33 33 ILE HD12 H 1 0.740 0.002 . . . . . A 33 ILE HD12 . 30066 1 403 . 1 1 33 33 ILE HD13 H 1 0.740 0.002 . . . . . A 33 ILE HD13 . 30066 1 404 . 1 1 33 33 ILE C C 13 175.460 0.000 . . . . . A 33 ILE C . 30066 1 405 . 1 1 33 33 ILE CA C 13 63.097 0.001 . . . . . A 33 ILE CA . 30066 1 406 . 1 1 33 33 ILE CB C 13 38.354 0.000 . . . . . A 33 ILE CB . 30066 1 407 . 1 1 33 33 ILE CG1 C 13 27.876 0.025 . . . . . A 33 ILE CG1 . 30066 1 408 . 1 1 33 33 ILE CG2 C 13 17.479 0.006 . . . . . A 33 ILE CG2 . 30066 1 409 . 1 1 33 33 ILE CD1 C 13 13.762 0.003 . . . . . A 33 ILE CD1 . 30066 1 410 . 1 1 33 33 ILE N N 15 116.983 0.001 . . . . . A 33 ILE N . 30066 1 411 . 1 1 34 34 VAL H H 1 6.941 0.009 . . . . . A 34 VAL H . 30066 1 412 . 1 1 34 34 VAL HA H 1 3.809 0.005 . . . . . A 34 VAL HA . 30066 1 413 . 1 1 34 34 VAL HB H 1 1.418 0.001 . . . . . A 34 VAL HB . 30066 1 414 . 1 1 34 34 VAL HG11 H 1 0.376 0.002 . . . . . A 34 VAL HG11 . 30066 1 415 . 1 1 34 34 VAL HG12 H 1 0.376 0.002 . . . . . A 34 VAL HG12 . 30066 1 416 . 1 1 34 34 VAL HG13 H 1 0.376 0.002 . . . . . A 34 VAL HG13 . 30066 1 417 . 1 1 34 34 VAL HG21 H 1 0.165 0.001 . . . . . A 34 VAL HG21 . 30066 1 418 . 1 1 34 34 VAL HG22 H 1 0.165 0.001 . . . . . A 34 VAL HG22 . 30066 1 419 . 1 1 34 34 VAL HG23 H 1 0.165 0.001 . . . . . A 34 VAL HG23 . 30066 1 420 . 1 1 34 34 VAL C C 13 173.675 0.000 . . . . . A 34 VAL C . 30066 1 421 . 1 1 34 34 VAL CA C 13 59.733 0.000 . . . . . A 34 VAL CA . 30066 1 422 . 1 1 34 34 VAL CB C 13 33.622 0.022 . . . . . A 34 VAL CB . 30066 1 423 . 1 1 34 34 VAL CG1 C 13 21.630 0.014 . . . . . A 34 VAL CG1 . 30066 1 424 . 1 1 34 34 VAL CG2 C 13 20.123 0.002 . . . . . A 34 VAL CG2 . 30066 1 425 . 1 1 34 34 VAL N N 15 112.635 0.005 . . . . . A 34 VAL N . 30066 1 426 . 1 1 35 35 ASP H H 1 7.435 0.007 . . . . . A 35 ASP H . 30066 1 427 . 1 1 35 35 ASP HA H 1 4.617 0.002 . . . . . A 35 ASP HA . 30066 1 428 . 1 1 35 35 ASP HB2 H 1 2.973 0.001 . . . . . A 35 ASP HB2 . 30066 1 429 . 1 1 35 35 ASP HB3 H 1 2.688 0.003 . . . . . A 35 ASP HB3 . 30066 1 430 . 1 1 35 35 ASP C C 13 176.564 0.000 . . . . . A 35 ASP C . 30066 1 431 . 1 1 35 35 ASP CA C 13 52.355 0.021 . . . . . A 35 ASP CA . 30066 1 432 . 1 1 35 35 ASP CB C 13 42.177 0.040 . . . . . A 35 ASP CB . 30066 1 433 . 1 1 35 35 ASP N N 15 122.514 0.015 . . . . . A 35 ASP N . 30066 1 434 . 1 1 36 36 SER H H 1 8.862 0.004 . . . . . A 36 SER H . 30066 1 435 . 1 1 36 36 SER HA H 1 4.003 0.002 . . . . . A 36 SER HA . 30066 1 436 . 1 1 36 36 SER HB2 H 1 4.054 0.001 . . . . . A 36 SER HB2 . 30066 1 437 . 1 1 36 36 SER HB3 H 1 4.054 0.001 . . . . . A 36 SER HB3 . 30066 1 438 . 1 1 36 36 SER C C 13 175.015 0.000 . . . . . A 36 SER C . 30066 1 439 . 1 1 36 36 SER CA C 13 61.081 0.046 . . . . . A 36 SER CA . 30066 1 440 . 1 1 36 36 SER CB C 13 65.418 0.009 . . . . . A 36 SER CB . 30066 1 441 . 1 1 36 36 SER N N 15 115.138 0.001 . . . . . A 36 SER N . 30066 1 442 . 1 1 37 37 ALA H H 1 8.164 0.003 . . . . . A 37 ALA H . 30066 1 443 . 1 1 37 37 ALA HA H 1 4.239 0.000 . . . . . A 37 ALA HA . 30066 1 444 . 1 1 37 37 ALA HB1 H 1 1.510 0.000 . . . . . A 37 ALA HB1 . 30066 1 445 . 1 1 37 37 ALA HB2 H 1 1.510 0.000 . . . . . A 37 ALA HB2 . 30066 1 446 . 1 1 37 37 ALA HB3 H 1 1.510 0.000 . . . . . A 37 ALA HB3 . 30066 1 447 . 1 1 37 37 ALA C C 13 179.714 0.000 . . . . . A 37 ALA C . 30066 1 448 . 1 1 37 37 ALA CA C 13 54.732 0.014 . . . . . A 37 ALA CA . 30066 1 449 . 1 1 37 37 ALA CB C 13 18.123 0.005 . . . . . A 37 ALA CB . 30066 1 450 . 1 1 37 37 ALA N N 15 123.096 0.001 . . . . . A 37 ALA N . 30066 1 451 . 1 1 38 38 ALA H H 1 8.044 0.009 . . . . . A 38 ALA H . 30066 1 452 . 1 1 38 38 ALA HA H 1 4.372 0.000 . . . . . A 38 ALA HA . 30066 1 453 . 1 1 38 38 ALA HB1 H 1 1.344 0.000 . . . . . A 38 ALA HB1 . 30066 1 454 . 1 1 38 38 ALA HB2 H 1 1.344 0.000 . . . . . A 38 ALA HB2 . 30066 1 455 . 1 1 38 38 ALA HB3 H 1 1.344 0.000 . . . . . A 38 ALA HB3 . 30066 1 456 . 1 1 38 38 ALA C C 13 179.130 0.000 . . . . . A 38 ALA C . 30066 1 457 . 1 1 38 38 ALA CA C 13 53.898 0.001 . . . . . A 38 ALA CA . 30066 1 458 . 1 1 38 38 ALA CB C 13 19.036 0.024 . . . . . A 38 ALA CB . 30066 1 459 . 1 1 38 38 ALA N N 15 121.112 0.009 . . . . . A 38 ALA N . 30066 1 460 . 1 1 39 39 ILE H H 1 7.584 0.009 . . . . . A 39 ILE H . 30066 1 461 . 1 1 39 39 ILE HA H 1 3.338 0.005 . . . . . A 39 ILE HA . 30066 1 462 . 1 1 39 39 ILE HB H 1 1.484 0.003 . . . . . A 39 ILE HB . 30066 1 463 . 1 1 39 39 ILE HG12 H 1 0.567 0.003 . . . . . A 39 ILE HG12 . 30066 1 464 . 1 1 39 39 ILE HG13 H 1 1.163 0.000 . . . . . A 39 ILE HG13 . 30066 1 465 . 1 1 39 39 ILE HG21 H 1 -0.084 0.000 . . . . . A 39 ILE HG21 . 30066 1 466 . 1 1 39 39 ILE HG22 H 1 -0.084 0.000 . . . . . A 39 ILE HG22 . 30066 1 467 . 1 1 39 39 ILE HG23 H 1 -0.084 0.000 . . . . . A 39 ILE HG23 . 30066 1 468 . 1 1 39 39 ILE HD11 H 1 0.389 0.003 . . . . . A 39 ILE HD11 . 30066 1 469 . 1 1 39 39 ILE HD12 H 1 0.389 0.003 . . . . . A 39 ILE HD12 . 30066 1 470 . 1 1 39 39 ILE HD13 H 1 0.389 0.003 . . . . . A 39 ILE HD13 . 30066 1 471 . 1 1 39 39 ILE C C 13 176.612 0.000 . . . . . A 39 ILE C . 30066 1 472 . 1 1 39 39 ILE CA C 13 65.053 0.001 . . . . . A 39 ILE CA . 30066 1 473 . 1 1 39 39 ILE CB C 13 36.772 0.008 . . . . . A 39 ILE CB . 30066 1 474 . 1 1 39 39 ILE CG1 C 13 28.590 0.010 . . . . . A 39 ILE CG1 . 30066 1 475 . 1 1 39 39 ILE CG2 C 13 16.444 0.015 . . . . . A 39 ILE CG2 . 30066 1 476 . 1 1 39 39 ILE CD1 C 13 12.589 0.000 . . . . . A 39 ILE CD1 . 30066 1 477 . 1 1 39 39 ILE N N 15 117.010 0.015 . . . . . A 39 ILE N . 30066 1 478 . 1 1 40 40 PHE H H 1 7.377 0.006 . . . . . A 40 PHE H . 30066 1 479 . 1 1 40 40 PHE HA H 1 4.008 0.004 . . . . . A 40 PHE HA . 30066 1 480 . 1 1 40 40 PHE HB2 H 1 2.987 0.000 . . . . . A 40 PHE HB2 . 30066 1 481 . 1 1 40 40 PHE HB3 H 1 3.250 0.002 . . . . . A 40 PHE HB3 . 30066 1 482 . 1 1 40 40 PHE HD1 H 1 7.303 0.001 . . . . . A 40 PHE HD1 . 30066 1 483 . 1 1 40 40 PHE HD2 H 1 7.303 0.001 . . . . . A 40 PHE HD2 . 30066 1 484 . 1 1 40 40 PHE HE1 H 1 7.248 0.001 . . . . . A 40 PHE HE1 . 30066 1 485 . 1 1 40 40 PHE HE2 H 1 7.248 0.001 . . . . . A 40 PHE HE2 . 30066 1 486 . 1 1 40 40 PHE C C 13 178.208 0.000 . . . . . A 40 PHE C . 30066 1 487 . 1 1 40 40 PHE CA C 13 62.123 0.011 . . . . . A 40 PHE CA . 30066 1 488 . 1 1 40 40 PHE CB C 13 37.787 0.015 . . . . . A 40 PHE CB . 30066 1 489 . 1 1 40 40 PHE CD1 C 13 131.344 0.005 . . . . . A 40 PHE CD1 . 30066 1 490 . 1 1 40 40 PHE CE1 C 13 129.722 0.040 . . . . . A 40 PHE CE1 . 30066 1 491 . 1 1 40 40 PHE N N 15 117.316 0.005 . . . . . A 40 PHE N . 30066 1 492 . 1 1 41 41 ASP H H 1 7.674 0.004 . . . . . A 41 ASP H . 30066 1 493 . 1 1 41 41 ASP HA H 1 4.571 0.001 . . . . . A 41 ASP HA . 30066 1 494 . 1 1 41 41 ASP HB2 H 1 3.163 0.004 . . . . . A 41 ASP HB2 . 30066 1 495 . 1 1 41 41 ASP HB3 H 1 2.952 0.001 . . . . . A 41 ASP HB3 . 30066 1 496 . 1 1 41 41 ASP C C 13 179.173 0.000 . . . . . A 41 ASP C . 30066 1 497 . 1 1 41 41 ASP CA C 13 57.739 0.011 . . . . . A 41 ASP CA . 30066 1 498 . 1 1 41 41 ASP CB C 13 41.520 0.015 . . . . . A 41 ASP CB . 30066 1 499 . 1 1 41 41 ASP N N 15 120.835 0.000 . . . . . A 41 ASP N . 30066 1 500 . 1 1 42 42 LEU H H 1 8.140 0.003 . . . . . A 42 LEU H . 30066 1 501 . 1 1 42 42 LEU HA H 1 4.196 0.005 . . . . . A 42 LEU HA . 30066 1 502 . 1 1 42 42 LEU HB2 H 1 2.183 0.001 . . . . . A 42 LEU HB2 . 30066 1 503 . 1 1 42 42 LEU HB3 H 1 1.671 0.001 . . . . . A 42 LEU HB3 . 30066 1 504 . 1 1 42 42 LEU HG H 1 2.048 0.000 . . . . . A 42 LEU HG . 30066 1 505 . 1 1 42 42 LEU HD11 H 1 0.976 0.002 . . . . . A 42 LEU HD11 . 30066 1 506 . 1 1 42 42 LEU HD12 H 1 0.976 0.002 . . . . . A 42 LEU HD12 . 30066 1 507 . 1 1 42 42 LEU HD13 H 1 0.976 0.002 . . . . . A 42 LEU HD13 . 30066 1 508 . 1 1 42 42 LEU HD21 H 1 0.964 0.000 . . . . . A 42 LEU HD21 . 30066 1 509 . 1 1 42 42 LEU HD22 H 1 0.964 0.000 . . . . . A 42 LEU HD22 . 30066 1 510 . 1 1 42 42 LEU HD23 H 1 0.964 0.000 . . . . . A 42 LEU HD23 . 30066 1 511 . 1 1 42 42 LEU C C 13 178.939 0.000 . . . . . A 42 LEU C . 30066 1 512 . 1 1 42 42 LEU CA C 13 58.135 0.029 . . . . . A 42 LEU CA . 30066 1 513 . 1 1 42 42 LEU CB C 13 41.439 0.036 . . . . . A 42 LEU CB . 30066 1 514 . 1 1 42 42 LEU CG C 13 26.978 0.017 . . . . . A 42 LEU CG . 30066 1 515 . 1 1 42 42 LEU CD1 C 13 22.838 0.008 . . . . . A 42 LEU CD1 . 30066 1 516 . 1 1 42 42 LEU CD2 C 13 25.550 0.000 . . . . . A 42 LEU CD2 . 30066 1 517 . 1 1 42 42 LEU N N 15 121.242 0.019 . . . . . A 42 LEU N . 30066 1 518 . 1 1 43 43 VAL H H 1 8.537 0.005 . . . . . A 43 VAL H . 30066 1 519 . 1 1 43 43 VAL HA H 1 3.571 0.000 . . . . . A 43 VAL HA . 30066 1 520 . 1 1 43 43 VAL HB H 1 2.175 0.000 . . . . . A 43 VAL HB . 30066 1 521 . 1 1 43 43 VAL HG11 H 1 0.951 0.001 . . . . . A 43 VAL HG11 . 30066 1 522 . 1 1 43 43 VAL HG12 H 1 0.951 0.001 . . . . . A 43 VAL HG12 . 30066 1 523 . 1 1 43 43 VAL HG13 H 1 0.951 0.001 . . . . . A 43 VAL HG13 . 30066 1 524 . 1 1 43 43 VAL HG21 H 1 0.800 0.002 . . . . . A 43 VAL HG21 . 30066 1 525 . 1 1 43 43 VAL HG22 H 1 0.800 0.002 . . . . . A 43 VAL HG22 . 30066 1 526 . 1 1 43 43 VAL HG23 H 1 0.800 0.002 . . . . . A 43 VAL HG23 . 30066 1 527 . 1 1 43 43 VAL C C 13 177.643 0.000 . . . . . A 43 VAL C . 30066 1 528 . 1 1 43 43 VAL CA C 13 67.211 0.066 . . . . . A 43 VAL CA . 30066 1 529 . 1 1 43 43 VAL CB C 13 31.503 0.005 . . . . . A 43 VAL CB . 30066 1 530 . 1 1 43 43 VAL CG1 C 13 21.346 0.022 . . . . . A 43 VAL CG1 . 30066 1 531 . 1 1 43 43 VAL CG2 C 13 24.537 0.010 . . . . . A 43 VAL CG2 . 30066 1 532 . 1 1 43 43 VAL N N 15 119.984 0.005 . . . . . A 43 VAL N . 30066 1 533 . 1 1 44 44 ASP H H 1 7.755 0.009 . . . . . A 44 ASP H . 30066 1 534 . 1 1 44 44 ASP HA H 1 4.485 0.000 . . . . . A 44 ASP HA . 30066 1 535 . 1 1 44 44 ASP HB2 H 1 2.775 0.003 . . . . . A 44 ASP HB2 . 30066 1 536 . 1 1 44 44 ASP HB3 H 1 2.867 0.001 . . . . . A 44 ASP HB3 . 30066 1 537 . 1 1 44 44 ASP C C 13 178.457 0.000 . . . . . A 44 ASP C . 30066 1 538 . 1 1 44 44 ASP CA C 13 57.948 0.023 . . . . . A 44 ASP CA . 30066 1 539 . 1 1 44 44 ASP CB C 13 40.762 0.012 . . . . . A 44 ASP CB . 30066 1 540 . 1 1 44 44 ASP N N 15 120.054 0.008 . . . . . A 44 ASP N . 30066 1 541 . 1 1 45 45 PHE H H 1 8.281 0.006 . . . . . A 45 PHE H . 30066 1 542 . 1 1 45 45 PHE HA H 1 4.078 0.002 . . . . . A 45 PHE HA . 30066 1 543 . 1 1 45 45 PHE HB2 H 1 2.925 0.001 . . . . . A 45 PHE HB2 . 30066 1 544 . 1 1 45 45 PHE HB3 H 1 3.034 0.000 . . . . . A 45 PHE HB3 . 30066 1 545 . 1 1 45 45 PHE HD1 H 1 6.779 0.000 . . . . . A 45 PHE HD1 . 30066 1 546 . 1 1 45 45 PHE HD2 H 1 6.779 0.000 . . . . . A 45 PHE HD2 . 30066 1 547 . 1 1 45 45 PHE HE1 H 1 6.942 0.000 . . . . . A 45 PHE HE1 . 30066 1 548 . 1 1 45 45 PHE HE2 H 1 6.942 0.000 . . . . . A 45 PHE HE2 . 30066 1 549 . 1 1 45 45 PHE HZ H 1 6.935 0.000 . . . . . A 45 PHE HZ . 30066 1 550 . 1 1 45 45 PHE C C 13 177.274 0.000 . . . . . A 45 PHE C . 30066 1 551 . 1 1 45 45 PHE CA C 13 61.826 0.008 . . . . . A 45 PHE CA . 30066 1 552 . 1 1 45 45 PHE CB C 13 38.887 0.013 . . . . . A 45 PHE CB . 30066 1 553 . 1 1 45 45 PHE CD1 C 13 131.299 0.008 . . . . . A 45 PHE CD1 . 30066 1 554 . 1 1 45 45 PHE CE1 C 13 130.150 0.020 . . . . . A 45 PHE CE1 . 30066 1 555 . 1 1 45 45 PHE CZ C 13 129.010 0.002 . . . . . A 45 PHE CZ . 30066 1 556 . 1 1 45 45 PHE N N 15 121.250 0.000 . . . . . A 45 PHE N . 30066 1 557 . 1 1 46 46 LEU H H 1 8.734 0.005 . . . . . A 46 LEU H . 30066 1 558 . 1 1 46 46 LEU HA H 1 3.797 0.001 . . . . . A 46 LEU HA . 30066 1 559 . 1 1 46 46 LEU HB2 H 1 2.054 0.000 . . . . . A 46 LEU HB2 . 30066 1 560 . 1 1 46 46 LEU HB3 H 1 1.279 0.002 . . . . . A 46 LEU HB3 . 30066 1 561 . 1 1 46 46 LEU HG H 1 2.133 0.000 . . . . . A 46 LEU HG . 30066 1 562 . 1 1 46 46 LEU HD11 H 1 0.909 0.001 . . . . . A 46 LEU HD11 . 30066 1 563 . 1 1 46 46 LEU HD12 H 1 0.909 0.001 . . . . . A 46 LEU HD12 . 30066 1 564 . 1 1 46 46 LEU HD13 H 1 0.909 0.001 . . . . . A 46 LEU HD13 . 30066 1 565 . 1 1 46 46 LEU HD21 H 1 0.973 0.001 . . . . . A 46 LEU HD21 . 30066 1 566 . 1 1 46 46 LEU HD22 H 1 0.973 0.001 . . . . . A 46 LEU HD22 . 30066 1 567 . 1 1 46 46 LEU HD23 H 1 0.973 0.001 . . . . . A 46 LEU HD23 . 30066 1 568 . 1 1 46 46 LEU C C 13 180.423 0.000 . . . . . A 46 LEU C . 30066 1 569 . 1 1 46 46 LEU CA C 13 58.029 0.013 . . . . . A 46 LEU CA . 30066 1 570 . 1 1 46 46 LEU CB C 13 42.332 0.009 . . . . . A 46 LEU CB . 30066 1 571 . 1 1 46 46 LEU CG C 13 26.580 0.000 . . . . . A 46 LEU CG . 30066 1 572 . 1 1 46 46 LEU CD1 C 13 25.723 0.009 . . . . . A 46 LEU CD1 . 30066 1 573 . 1 1 46 46 LEU CD2 C 13 23.819 0.009 . . . . . A 46 LEU CD2 . 30066 1 574 . 1 1 46 46 LEU N N 15 118.763 0.002 . . . . . A 46 LEU N . 30066 1 575 . 1 1 47 47 ARG H H 1 8.736 0.008 . . . . . A 47 ARG H . 30066 1 576 . 1 1 47 47 ARG HA H 1 4.097 0.000 . . . . . A 47 ARG HA . 30066 1 577 . 1 1 47 47 ARG HB2 H 1 2.005 0.000 . . . . . A 47 ARG HB2 . 30066 1 578 . 1 1 47 47 ARG HB3 H 1 2.042 0.000 . . . . . A 47 ARG HB3 . 30066 1 579 . 1 1 47 47 ARG HG2 H 1 1.893 0.002 . . . . . A 47 ARG HG2 . 30066 1 580 . 1 1 47 47 ARG HG3 H 1 1.659 0.000 . . . . . A 47 ARG HG3 . 30066 1 581 . 1 1 47 47 ARG HD2 H 1 3.292 0.003 . . . . . A 47 ARG HD2 . 30066 1 582 . 1 1 47 47 ARG HD3 H 1 3.207 0.003 . . . . . A 47 ARG HD3 . 30066 1 583 . 1 1 47 47 ARG C C 13 179.216 0.000 . . . . . A 47 ARG C . 30066 1 584 . 1 1 47 47 ARG CA C 13 60.195 0.000 . . . . . A 47 ARG CA . 30066 1 585 . 1 1 47 47 ARG CB C 13 30.496 0.015 . . . . . A 47 ARG CB . 30066 1 586 . 1 1 47 47 ARG CG C 13 27.780 0.014 . . . . . A 47 ARG CG . 30066 1 587 . 1 1 47 47 ARG CD C 13 43.789 0.031 . . . . . A 47 ARG CD . 30066 1 588 . 1 1 47 47 ARG N N 15 121.450 0.004 . . . . . A 47 ARG N . 30066 1 589 . 1 1 48 48 GLN H H 1 7.830 0.009 . . . . . A 48 GLN H . 30066 1 590 . 1 1 48 48 GLN HA H 1 3.982 0.000 . . . . . A 48 GLN HA . 30066 1 591 . 1 1 48 48 GLN HB2 H 1 2.024 0.002 . . . . . A 48 GLN HB2 . 30066 1 592 . 1 1 48 48 GLN HB3 H 1 2.089 0.001 . . . . . A 48 GLN HB3 . 30066 1 593 . 1 1 48 48 GLN HG2 H 1 2.289 0.000 . . . . . A 48 GLN HG2 . 30066 1 594 . 1 1 48 48 GLN HG3 H 1 2.362 0.000 . . . . . A 48 GLN HG3 . 30066 1 595 . 1 1 48 48 GLN HE21 H 1 6.816 0.002 . . . . . A 48 GLN HE21 . 30066 1 596 . 1 1 48 48 GLN HE22 H 1 7.509 0.003 . . . . . A 48 GLN HE22 . 30066 1 597 . 1 1 48 48 GLN C C 13 177.671 0.000 . . . . . A 48 GLN C . 30066 1 598 . 1 1 48 48 GLN CA C 13 58.355 0.070 . . . . . A 48 GLN CA . 30066 1 599 . 1 1 48 48 GLN CB C 13 28.960 0.038 . . . . . A 48 GLN CB . 30066 1 600 . 1 1 48 48 GLN CG C 13 33.784 0.018 . . . . . A 48 GLN CG . 30066 1 601 . 1 1 48 48 GLN N N 15 118.055 0.004 . . . . . A 48 GLN N . 30066 1 602 . 1 1 48 48 GLN NE2 N 15 112.355 0.013 . . . . . A 48 GLN NE2 . 30066 1 603 . 1 1 49 49 GLU H H 1 8.233 0.006 . . . . . A 49 GLU H . 30066 1 604 . 1 1 49 49 GLU HA H 1 3.964 0.003 . . . . . A 49 GLU HA . 30066 1 605 . 1 1 49 49 GLU HB2 H 1 1.514 0.001 . . . . . A 49 GLU HB2 . 30066 1 606 . 1 1 49 49 GLU HB3 H 1 1.246 0.002 . . . . . A 49 GLU HB3 . 30066 1 607 . 1 1 49 49 GLU HG2 H 1 1.631 0.000 . . . . . A 49 GLU HG2 . 30066 1 608 . 1 1 49 49 GLU HG3 H 1 1.521 0.002 . . . . . A 49 GLU HG3 . 30066 1 609 . 1 1 49 49 GLU C C 13 178.036 0.000 . . . . . A 49 GLU C . 30066 1 610 . 1 1 49 49 GLU CA C 13 57.591 0.014 . . . . . A 49 GLU CA . 30066 1 611 . 1 1 49 49 GLU CB C 13 29.729 0.040 . . . . . A 49 GLU CB . 30066 1 612 . 1 1 49 49 GLU CG C 13 35.439 0.041 . . . . . A 49 GLU CG . 30066 1 613 . 1 1 49 49 GLU N N 15 116.277 0.003 . . . . . A 49 GLU N . 30066 1 614 . 1 1 50 50 SER H H 1 8.180 0.009 . . . . . A 50 SER H . 30066 1 615 . 1 1 50 50 SER HA H 1 4.505 0.003 . . . . . A 50 SER HA . 30066 1 616 . 1 1 50 50 SER HB2 H 1 3.826 0.001 . . . . . A 50 SER HB2 . 30066 1 617 . 1 1 50 50 SER HB3 H 1 3.761 0.001 . . . . . A 50 SER HB3 . 30066 1 618 . 1 1 50 50 SER C C 13 174.236 0.000 . . . . . A 50 SER C . 30066 1 619 . 1 1 50 50 SER CA C 13 59.519 0.062 . . . . . A 50 SER CA . 30066 1 620 . 1 1 50 50 SER CB C 13 65.584 0.012 . . . . . A 50 SER CB . 30066 1 621 . 1 1 50 50 SER N N 15 112.400 0.001 . . . . . A 50 SER N . 30066 1 622 . 1 1 51 51 LYS H H 1 7.570 0.005 . . . . . A 51 LYS H . 30066 1 623 . 1 1 51 51 LYS HA H 1 4.037 0.002 . . . . . A 51 LYS HA . 30066 1 624 . 1 1 51 51 LYS HB2 H 1 2.043 0.001 . . . . . A 51 LYS HB2 . 30066 1 625 . 1 1 51 51 LYS HB3 H 1 1.909 0.000 . . . . . A 51 LYS HB3 . 30066 1 626 . 1 1 51 51 LYS HG2 H 1 1.286 0.000 . . . . . A 51 LYS HG2 . 30066 1 627 . 1 1 51 51 LYS HG3 H 1 1.252 0.013 . . . . . A 51 LYS HG3 . 30066 1 628 . 1 1 51 51 LYS HD2 H 1 1.561 0.000 . . . . . A 51 LYS HD2 . 30066 1 629 . 1 1 51 51 LYS HD3 H 1 1.622 0.000 . . . . . A 51 LYS HD3 . 30066 1 630 . 1 1 51 51 LYS HE2 H 1 2.963 0.000 . . . . . A 51 LYS HE2 . 30066 1 631 . 1 1 51 51 LYS HE3 H 1 2.963 0.000 . . . . . A 51 LYS HE3 . 30066 1 632 . 1 1 51 51 LYS C C 13 175.445 0.000 . . . . . A 51 LYS C . 30066 1 633 . 1 1 51 51 LYS CA C 13 57.195 0.006 . . . . . A 51 LYS CA . 30066 1 634 . 1 1 51 51 LYS CB C 13 28.656 0.044 . . . . . A 51 LYS CB . 30066 1 635 . 1 1 51 51 LYS CG C 13 24.933 0.031 . . . . . A 51 LYS CG . 30066 1 636 . 1 1 51 51 LYS CD C 13 28.882 0.010 . . . . . A 51 LYS CD . 30066 1 637 . 1 1 51 51 LYS CE C 13 42.386 0.000 . . . . . A 51 LYS CE . 30066 1 638 . 1 1 51 51 LYS N N 15 115.995 0.004 . . . . . A 51 LYS N . 30066 1 639 . 1 1 52 52 VAL H H 1 7.128 0.008 . . . . . A 52 VAL H . 30066 1 640 . 1 1 52 52 VAL HA H 1 4.457 0.002 . . . . . A 52 VAL HA . 30066 1 641 . 1 1 52 52 VAL HB H 1 1.964 0.001 . . . . . A 52 VAL HB . 30066 1 642 . 1 1 52 52 VAL HG11 H 1 0.830 0.002 . . . . . A 52 VAL HG11 . 30066 1 643 . 1 1 52 52 VAL HG12 H 1 0.830 0.002 . . . . . A 52 VAL HG12 . 30066 1 644 . 1 1 52 52 VAL HG13 H 1 0.830 0.002 . . . . . A 52 VAL HG13 . 30066 1 645 . 1 1 52 52 VAL HG21 H 1 0.758 0.003 . . . . . A 52 VAL HG21 . 30066 1 646 . 1 1 52 52 VAL HG22 H 1 0.758 0.003 . . . . . A 52 VAL HG22 . 30066 1 647 . 1 1 52 52 VAL HG23 H 1 0.758 0.003 . . . . . A 52 VAL HG23 . 30066 1 648 . 1 1 52 52 VAL C C 13 174.762 0.000 . . . . . A 52 VAL C . 30066 1 649 . 1 1 52 52 VAL CA C 13 59.437 0.026 . . . . . A 52 VAL CA . 30066 1 650 . 1 1 52 52 VAL CB C 13 34.068 0.026 . . . . . A 52 VAL CB . 30066 1 651 . 1 1 52 52 VAL CG1 C 13 21.702 0.032 . . . . . A 52 VAL CG1 . 30066 1 652 . 1 1 52 52 VAL CG2 C 13 19.697 0.011 . . . . . A 52 VAL CG2 . 30066 1 653 . 1 1 52 52 VAL N N 15 112.945 0.009 . . . . . A 52 VAL N . 30066 1 654 . 1 1 53 53 SER H H 1 8.424 0.005 . . . . . A 53 SER H . 30066 1 655 . 1 1 53 53 SER HA H 1 4.479 0.000 . . . . . A 53 SER HA . 30066 1 656 . 1 1 53 53 SER HB2 H 1 3.799 0.000 . . . . . A 53 SER HB2 . 30066 1 657 . 1 1 53 53 SER HB3 H 1 3.717 0.001 . . . . . A 53 SER HB3 . 30066 1 658 . 1 1 53 53 SER C C 13 173.785 0.000 . . . . . A 53 SER C . 30066 1 659 . 1 1 53 53 SER CA C 13 57.596 0.040 . . . . . A 53 SER CA . 30066 1 660 . 1 1 53 53 SER CB C 13 63.019 0.013 . . . . . A 53 SER CB . 30066 1 661 . 1 1 53 53 SER N N 15 118.677 0.003 . . . . . A 53 SER N . 30066 1 662 . 1 1 54 54 ILE H H 1 8.107 0.009 . . . . . A 54 ILE H . 30066 1 663 . 1 1 54 54 ILE HA H 1 4.001 0.008 . . . . . A 54 ILE HA . 30066 1 664 . 1 1 54 54 ILE HB H 1 1.660 0.001 . . . . . A 54 ILE HB . 30066 1 665 . 1 1 54 54 ILE HG12 H 1 0.778 0.001 . . . . . A 54 ILE HG12 . 30066 1 666 . 1 1 54 54 ILE HG13 H 1 1.536 0.000 . . . . . A 54 ILE HG13 . 30066 1 667 . 1 1 54 54 ILE HG21 H 1 0.866 0.004 . . . . . A 54 ILE HG21 . 30066 1 668 . 1 1 54 54 ILE HG22 H 1 0.866 0.004 . . . . . A 54 ILE HG22 . 30066 1 669 . 1 1 54 54 ILE HG23 H 1 0.866 0.004 . . . . . A 54 ILE HG23 . 30066 1 670 . 1 1 54 54 ILE HD11 H 1 0.832 0.006 . . . . . A 54 ILE HD11 . 30066 1 671 . 1 1 54 54 ILE HD12 H 1 0.832 0.006 . . . . . A 54 ILE HD12 . 30066 1 672 . 1 1 54 54 ILE HD13 H 1 0.832 0.006 . . . . . A 54 ILE HD13 . 30066 1 673 . 1 1 54 54 ILE C C 13 174.968 0.000 . . . . . A 54 ILE C . 30066 1 674 . 1 1 54 54 ILE CA C 13 61.343 0.038 . . . . . A 54 ILE CA . 30066 1 675 . 1 1 54 54 ILE CB C 13 39.158 0.028 . . . . . A 54 ILE CB . 30066 1 676 . 1 1 54 54 ILE CG1 C 13 27.586 0.077 . . . . . A 54 ILE CG1 . 30066 1 677 . 1 1 54 54 ILE CG2 C 13 18.128 0.067 . . . . . A 54 ILE CG2 . 30066 1 678 . 1 1 54 54 ILE CD1 C 13 14.087 0.029 . . . . . A 54 ILE CD1 . 30066 1 679 . 1 1 54 54 ILE N N 15 125.875 0.005 . . . . . A 54 ILE N . 30066 1 680 . 1 1 55 55 GLY H H 1 8.773 0.004 . . . . . A 55 GLY H . 30066 1 681 . 1 1 55 55 GLY HA2 H 1 4.279 0.001 . . . . . A 55 GLY HA2 . 30066 1 682 . 1 1 55 55 GLY HA3 H 1 3.840 0.000 . . . . . A 55 GLY HA3 . 30066 1 683 . 1 1 55 55 GLY C C 13 174.612 0.000 . . . . . A 55 GLY C . 30066 1 684 . 1 1 55 55 GLY CA C 13 44.436 0.006 . . . . . A 55 GLY CA . 30066 1 685 . 1 1 55 55 GLY N N 15 115.471 0.005 . . . . . A 55 GLY N . 30066 1 686 . 1 1 56 56 MET H H 1 8.594 0.008 . . . . . A 56 MET H . 30066 1 687 . 1 1 56 56 MET HA H 1 4.174 0.005 . . . . . A 56 MET HA . 30066 1 688 . 1 1 56 56 MET HB2 H 1 2.108 0.000 . . . . . A 56 MET HB2 . 30066 1 689 . 1 1 56 56 MET HB3 H 1 2.108 0.000 . . . . . A 56 MET HB3 . 30066 1 690 . 1 1 56 56 MET HG2 H 1 2.692 0.001 . . . . . A 56 MET HG2 . 30066 1 691 . 1 1 56 56 MET HG3 H 1 2.740 0.001 . . . . . A 56 MET HG3 . 30066 1 692 . 1 1 56 56 MET HE1 H 1 2.125 0.001 . . . . . A 56 MET HE1 . 30066 1 693 . 1 1 56 56 MET HE2 H 1 2.125 0.001 . . . . . A 56 MET HE2 . 30066 1 694 . 1 1 56 56 MET HE3 H 1 2.125 0.001 . . . . . A 56 MET HE3 . 30066 1 695 . 1 1 56 56 MET C C 13 178.938 0.000 . . . . . A 56 MET C . 30066 1 696 . 1 1 56 56 MET CA C 13 57.998 0.000 . . . . . A 56 MET CA . 30066 1 697 . 1 1 56 56 MET CB C 13 31.901 0.010 . . . . . A 56 MET CB . 30066 1 698 . 1 1 56 56 MET CG C 13 32.087 0.017 . . . . . A 56 MET CG . 30066 1 699 . 1 1 56 56 MET CE C 13 16.925 0.055 . . . . . A 56 MET CE . 30066 1 700 . 1 1 56 56 MET N N 15 118.281 0.013 . . . . . A 56 MET N . 30066 1 701 . 1 1 57 57 GLN H H 1 9.052 0.009 . . . . . A 57 GLN H . 30066 1 702 . 1 1 57 57 GLN HA H 1 4.221 0.003 . . . . . A 57 GLN HA . 30066 1 703 . 1 1 57 57 GLN HB2 H 1 2.117 0.001 . . . . . A 57 GLN HB2 . 30066 1 704 . 1 1 57 57 GLN HB3 H 1 2.117 0.001 . . . . . A 57 GLN HB3 . 30066 1 705 . 1 1 57 57 GLN HG2 H 1 2.356 0.000 . . . . . A 57 GLN HG2 . 30066 1 706 . 1 1 57 57 GLN HG3 H 1 2.479 0.002 . . . . . A 57 GLN HG3 . 30066 1 707 . 1 1 57 57 GLN HE21 H 1 6.938 0.001 . . . . . A 57 GLN HE21 . 30066 1 708 . 1 1 57 57 GLN HE22 H 1 7.676 0.004 . . . . . A 57 GLN HE22 . 30066 1 709 . 1 1 57 57 GLN C C 13 176.806 0.000 . . . . . A 57 GLN C . 30066 1 710 . 1 1 57 57 GLN CA C 13 57.853 0.051 . . . . . A 57 GLN CA . 30066 1 711 . 1 1 57 57 GLN CB C 13 27.512 0.027 . . . . . A 57 GLN CB . 30066 1 712 . 1 1 57 57 GLN CG C 13 33.637 0.057 . . . . . A 57 GLN CG . 30066 1 713 . 1 1 57 57 GLN N N 15 117.059 0.009 . . . . . A 57 GLN N . 30066 1 714 . 1 1 57 57 GLN NE2 N 15 112.369 0.018 . . . . . A 57 GLN NE2 . 30066 1 715 . 1 1 58 58 GLU H H 1 7.752 0.008 . . . . . A 58 GLU H . 30066 1 716 . 1 1 58 58 GLU HA H 1 4.615 0.001 . . . . . A 58 GLU HA . 30066 1 717 . 1 1 58 58 GLU HB2 H 1 2.248 0.001 . . . . . A 58 GLU HB2 . 30066 1 718 . 1 1 58 58 GLU HB3 H 1 1.936 0.000 . . . . . A 58 GLU HB3 . 30066 1 719 . 1 1 58 58 GLU HG2 H 1 2.308 0.000 . . . . . A 58 GLU HG2 . 30066 1 720 . 1 1 58 58 GLU HG3 H 1 2.252 0.001 . . . . . A 58 GLU HG3 . 30066 1 721 . 1 1 58 58 GLU C C 13 176.962 0.000 . . . . . A 58 GLU C . 30066 1 722 . 1 1 58 58 GLU CA C 13 55.043 0.019 . . . . . A 58 GLU CA . 30066 1 723 . 1 1 58 58 GLU CB C 13 29.726 0.030 . . . . . A 58 GLU CB . 30066 1 724 . 1 1 58 58 GLU CG C 13 34.727 0.026 . . . . . A 58 GLU CG . 30066 1 725 . 1 1 58 58 GLU N N 15 114.986 0.009 . . . . . A 58 GLU N . 30066 1 726 . 1 1 59 59 ILE H H 1 7.530 0.008 . . . . . A 59 ILE H . 30066 1 727 . 1 1 59 59 ILE HA H 1 3.935 0.008 . . . . . A 59 ILE HA . 30066 1 728 . 1 1 59 59 ILE HB H 1 2.045 0.000 . . . . . A 59 ILE HB . 30066 1 729 . 1 1 59 59 ILE HG12 H 1 1.779 0.002 . . . . . A 59 ILE HG12 . 30066 1 730 . 1 1 59 59 ILE HG13 H 1 0.694 0.004 . . . . . A 59 ILE HG13 . 30066 1 731 . 1 1 59 59 ILE HG21 H 1 0.422 0.001 . . . . . A 59 ILE HG21 . 30066 1 732 . 1 1 59 59 ILE HG22 H 1 0.422 0.001 . . . . . A 59 ILE HG22 . 30066 1 733 . 1 1 59 59 ILE HG23 H 1 0.422 0.001 . . . . . A 59 ILE HG23 . 30066 1 734 . 1 1 59 59 ILE HD11 H 1 0.788 0.002 . . . . . A 59 ILE HD11 . 30066 1 735 . 1 1 59 59 ILE HD12 H 1 0.788 0.002 . . . . . A 59 ILE HD12 . 30066 1 736 . 1 1 59 59 ILE HD13 H 1 0.788 0.002 . . . . . A 59 ILE HD13 . 30066 1 737 . 1 1 59 59 ILE C C 13 172.837 0.000 . . . . . A 59 ILE C . 30066 1 738 . 1 1 59 59 ILE CA C 13 61.438 0.042 . . . . . A 59 ILE CA . 30066 1 739 . 1 1 59 59 ILE CB C 13 35.468 0.031 . . . . . A 59 ILE CB . 30066 1 740 . 1 1 59 59 ILE CG1 C 13 26.873 0.040 . . . . . A 59 ILE CG1 . 30066 1 741 . 1 1 59 59 ILE CG2 C 13 17.743 0.015 . . . . . A 59 ILE CG2 . 30066 1 742 . 1 1 59 59 ILE CD1 C 13 13.412 0.021 . . . . . A 59 ILE CD1 . 30066 1 743 . 1 1 59 59 ILE N N 15 121.204 0.007 . . . . . A 59 ILE N . 30066 1 744 . 1 1 60 60 HIS H H 1 7.477 0.009 . . . . . A 60 HIS H . 30066 1 745 . 1 1 60 60 HIS HA H 1 4.896 0.009 . . . . . A 60 HIS HA . 30066 1 746 . 1 1 60 60 HIS HB2 H 1 3.100 0.009 . . . . . A 60 HIS HB2 . 30066 1 747 . 1 1 60 60 HIS HB3 H 1 3.100 0.009 . . . . . A 60 HIS HB3 . 30066 1 748 . 1 1 60 60 HIS HD2 H 1 7.063 0.001 . . . . . A 60 HIS HD2 . 30066 1 749 . 1 1 60 60 HIS HE1 H 1 7.636 0.000 . . . . . A 60 HIS HE1 . 30066 1 750 . 1 1 60 60 HIS CA C 13 53.939 0.046 . . . . . A 60 HIS CA . 30066 1 751 . 1 1 60 60 HIS CB C 13 31.115 0.006 . . . . . A 60 HIS CB . 30066 1 752 . 1 1 60 60 HIS CD2 C 13 119.275 0.011 . . . . . A 60 HIS CD2 . 30066 1 753 . 1 1 60 60 HIS CE1 C 13 138.762 0.002 . . . . . A 60 HIS CE1 . 30066 1 754 . 1 1 60 60 HIS N N 15 123.264 0.008 . . . . . A 60 HIS N . 30066 1 755 . 1 1 61 61 PRO HA H 1 4.008 0.000 . . . . . A 61 PRO HA . 30066 1 756 . 1 1 61 61 PRO HB2 H 1 1.827 0.000 . . . . . A 61 PRO HB2 . 30066 1 757 . 1 1 61 61 PRO HB3 H 1 1.928 0.000 . . . . . A 61 PRO HB3 . 30066 1 758 . 1 1 61 61 PRO HG2 H 1 1.670 0.002 . . . . . A 61 PRO HG2 . 30066 1 759 . 1 1 61 61 PRO HG3 H 1 2.023 0.006 . . . . . A 61 PRO HG3 . 30066 1 760 . 1 1 61 61 PRO HD2 H 1 3.494 0.007 . . . . . A 61 PRO HD2 . 30066 1 761 . 1 1 61 61 PRO HD3 H 1 3.761 0.000 . . . . . A 61 PRO HD3 . 30066 1 762 . 1 1 61 61 PRO C C 13 177.715 0.000 . . . . . A 61 PRO C . 30066 1 763 . 1 1 61 61 PRO CA C 13 66.424 0.012 . . . . . A 61 PRO CA . 30066 1 764 . 1 1 61 61 PRO CB C 13 32.188 0.088 . . . . . A 61 PRO CB . 30066 1 765 . 1 1 61 61 PRO CG C 13 27.718 0.034 . . . . . A 61 PRO CG . 30066 1 766 . 1 1 61 61 PRO CD C 13 51.032 0.007 . . . . . A 61 PRO CD . 30066 1 767 . 1 1 62 62 ALA H H 1 9.058 0.004 . . . . . A 62 ALA H . 30066 1 768 . 1 1 62 62 ALA HA H 1 4.248 0.000 . . . . . A 62 ALA HA . 30066 1 769 . 1 1 62 62 ALA HB1 H 1 1.510 0.001 . . . . . A 62 ALA HB1 . 30066 1 770 . 1 1 62 62 ALA HB2 H 1 1.510 0.001 . . . . . A 62 ALA HB2 . 30066 1 771 . 1 1 62 62 ALA HB3 H 1 1.510 0.001 . . . . . A 62 ALA HB3 . 30066 1 772 . 1 1 62 62 ALA C C 13 180.367 0.000 . . . . . A 62 ALA C . 30066 1 773 . 1 1 62 62 ALA CA C 13 55.087 0.000 . . . . . A 62 ALA CA . 30066 1 774 . 1 1 62 62 ALA CB C 13 18.197 0.021 . . . . . A 62 ALA CB . 30066 1 775 . 1 1 62 62 ALA N N 15 119.107 0.017 . . . . . A 62 ALA N . 30066 1 776 . 1 1 63 63 ASN H H 1 7.486 0.007 . . . . . A 63 ASN H . 30066 1 777 . 1 1 63 63 ASN HA H 1 4.574 0.000 . . . . . A 63 ASN HA . 30066 1 778 . 1 1 63 63 ASN HB2 H 1 2.540 0.000 . . . . . A 63 ASN HB2 . 30066 1 779 . 1 1 63 63 ASN HB3 H 1 2.318 0.000 . . . . . A 63 ASN HB3 . 30066 1 780 . 1 1 63 63 ASN HD21 H 1 7.281 0.000 . . . . . A 63 ASN HD21 . 30066 1 781 . 1 1 63 63 ASN C C 13 174.021 0.000 . . . . . A 63 ASN C . 30066 1 782 . 1 1 63 63 ASN CA C 13 53.842 0.005 . . . . . A 63 ASN CA . 30066 1 783 . 1 1 63 63 ASN CB C 13 39.809 0.012 . . . . . A 63 ASN CB . 30066 1 784 . 1 1 63 63 ASN N N 15 112.643 0.010 . . . . . A 63 ASN N . 30066 1 785 . 1 1 63 63 ASN ND2 N 15 116.245 0.014 . . . . . A 63 ASN ND2 . 30066 1 786 . 1 1 64 64 PHE H H 1 7.394 0.013 . . . . . A 64 PHE H . 30066 1 787 . 1 1 64 64 PHE HA H 1 4.348 0.002 . . . . . A 64 PHE HA . 30066 1 788 . 1 1 64 64 PHE HB2 H 1 3.461 0.001 . . . . . A 64 PHE HB2 . 30066 1 789 . 1 1 64 64 PHE HB3 H 1 2.396 0.000 . . . . . A 64 PHE HB3 . 30066 1 790 . 1 1 64 64 PHE HD1 H 1 7.439 0.001 . . . . . A 64 PHE HD1 . 30066 1 791 . 1 1 64 64 PHE HD2 H 1 7.439 0.001 . . . . . A 64 PHE HD2 . 30066 1 792 . 1 1 64 64 PHE HE1 H 1 7.128 0.003 . . . . . A 64 PHE HE1 . 30066 1 793 . 1 1 64 64 PHE HE2 H 1 7.128 0.003 . . . . . A 64 PHE HE2 . 30066 1 794 . 1 1 64 64 PHE HZ H 1 6.821 0.000 . . . . . A 64 PHE HZ . 30066 1 795 . 1 1 64 64 PHE C C 13 172.723 0.000 . . . . . A 64 PHE C . 30066 1 796 . 1 1 64 64 PHE CA C 13 57.221 0.010 . . . . . A 64 PHE CA . 30066 1 797 . 1 1 64 64 PHE CB C 13 40.070 0.022 . . . . . A 64 PHE CB . 30066 1 798 . 1 1 64 64 PHE CD1 C 13 132.169 0.006 . . . . . A 64 PHE CD1 . 30066 1 799 . 1 1 64 64 PHE CE1 C 13 130.315 0.012 . . . . . A 64 PHE CE1 . 30066 1 800 . 1 1 64 64 PHE CZ C 13 128.892 0.015 . . . . . A 64 PHE CZ . 30066 1 801 . 1 1 64 64 PHE N N 15 115.058 0.023 . . . . . A 64 PHE N . 30066 1 802 . 1 1 65 65 ALA H H 1 6.895 0.009 . . . . . A 65 ALA H . 30066 1 803 . 1 1 65 65 ALA HA H 1 3.987 0.003 . . . . . A 65 ALA HA . 30066 1 804 . 1 1 65 65 ALA HB1 H 1 1.606 0.000 . . . . . A 65 ALA HB1 . 30066 1 805 . 1 1 65 65 ALA HB2 H 1 1.606 0.000 . . . . . A 65 ALA HB2 . 30066 1 806 . 1 1 65 65 ALA HB3 H 1 1.606 0.000 . . . . . A 65 ALA HB3 . 30066 1 807 . 1 1 65 65 ALA C C 13 178.202 0.000 . . . . . A 65 ALA C . 30066 1 808 . 1 1 65 65 ALA CA C 13 55.075 0.017 . . . . . A 65 ALA CA . 30066 1 809 . 1 1 65 65 ALA CB C 13 20.279 0.015 . . . . . A 65 ALA CB . 30066 1 810 . 1 1 65 65 ALA N N 15 118.350 0.009 . . . . . A 65 ALA N . 30066 1 811 . 1 1 66 66 THR H H 1 7.701 0.003 . . . . . A 66 THR H . 30066 1 812 . 1 1 66 66 THR HA H 1 4.579 0.002 . . . . . A 66 THR HA . 30066 1 813 . 1 1 66 66 THR HG21 H 1 1.131 0.009 . . . . . A 66 THR HG21 . 30066 1 814 . 1 1 66 66 THR HG22 H 1 1.131 0.009 . . . . . A 66 THR HG22 . 30066 1 815 . 1 1 66 66 THR HG23 H 1 1.131 0.009 . . . . . A 66 THR HG23 . 30066 1 816 . 1 1 66 66 THR C C 13 174.641 0.000 . . . . . A 66 THR C . 30066 1 817 . 1 1 66 66 THR CA C 13 58.311 0.004 . . . . . A 66 THR CA . 30066 1 818 . 1 1 66 66 THR CG2 C 13 22.350 0.015 . . . . . A 66 THR CG2 . 30066 1 819 . 1 1 66 66 THR N N 15 101.151 0.002 . . . . . A 66 THR N . 30066 1 820 . 1 1 67 67 VAL H H 1 10.085 0.007 . . . . . A 67 VAL H . 30066 1 821 . 1 1 67 67 VAL HA H 1 3.779 0.001 . . . . . A 67 VAL HA . 30066 1 822 . 1 1 67 67 VAL HB H 1 2.155 0.001 . . . . . A 67 VAL HB . 30066 1 823 . 1 1 67 67 VAL HG11 H 1 1.041 0.000 . . . . . A 67 VAL HG11 . 30066 1 824 . 1 1 67 67 VAL HG12 H 1 1.041 0.000 . . . . . A 67 VAL HG12 . 30066 1 825 . 1 1 67 67 VAL HG13 H 1 1.041 0.000 . . . . . A 67 VAL HG13 . 30066 1 826 . 1 1 67 67 VAL HG21 H 1 1.050 0.000 . . . . . A 67 VAL HG21 . 30066 1 827 . 1 1 67 67 VAL HG22 H 1 1.050 0.000 . . . . . A 67 VAL HG22 . 30066 1 828 . 1 1 67 67 VAL HG23 H 1 1.050 0.000 . . . . . A 67 VAL HG23 . 30066 1 829 . 1 1 67 67 VAL C C 13 177.633 0.000 . . . . . A 67 VAL C . 30066 1 830 . 1 1 67 67 VAL CA C 13 67.525 0.019 . . . . . A 67 VAL CA . 30066 1 831 . 1 1 67 67 VAL CB C 13 32.002 0.014 . . . . . A 67 VAL CB . 30066 1 832 . 1 1 67 67 VAL CG1 C 13 23.647 0.014 . . . . . A 67 VAL CG1 . 30066 1 833 . 1 1 67 67 VAL CG2 C 13 21.520 0.004 . . . . . A 67 VAL CG2 . 30066 1 834 . 1 1 67 67 VAL N N 15 123.718 0.001 . . . . . A 67 VAL N . 30066 1 835 . 1 1 68 68 GLN H H 1 8.801 0.005 . . . . . A 68 GLN H . 30066 1 836 . 1 1 68 68 GLN HA H 1 4.002 0.002 . . . . . A 68 GLN HA . 30066 1 837 . 1 1 68 68 GLN HB2 H 1 2.037 0.001 . . . . . A 68 GLN HB2 . 30066 1 838 . 1 1 68 68 GLN HB3 H 1 2.037 0.001 . . . . . A 68 GLN HB3 . 30066 1 839 . 1 1 68 68 GLN HG2 H 1 2.393 0.001 . . . . . A 68 GLN HG2 . 30066 1 840 . 1 1 68 68 GLN HG3 H 1 2.290 0.010 . . . . . A 68 GLN HG3 . 30066 1 841 . 1 1 68 68 GLN HE21 H 1 6.760 0.002 . . . . . A 68 GLN HE21 . 30066 1 842 . 1 1 68 68 GLN HE22 H 1 7.566 0.001 . . . . . A 68 GLN HE22 . 30066 1 843 . 1 1 68 68 GLN C C 13 178.668 0.000 . . . . . A 68 GLN C . 30066 1 844 . 1 1 68 68 GLN CA C 13 59.620 0.039 . . . . . A 68 GLN CA . 30066 1 845 . 1 1 68 68 GLN CB C 13 28.145 0.002 . . . . . A 68 GLN CB . 30066 1 846 . 1 1 68 68 GLN CG C 13 33.713 0.037 . . . . . A 68 GLN CG . 30066 1 847 . 1 1 68 68 GLN N N 15 119.163 0.011 . . . . . A 68 GLN N . 30066 1 848 . 1 1 68 68 GLN NE2 N 15 112.384 0.015 . . . . . A 68 GLN NE2 . 30066 1 849 . 1 1 69 69 SER H H 1 8.578 0.008 . . . . . A 69 SER H . 30066 1 850 . 1 1 69 69 SER HA H 1 4.163 0.000 . . . . . A 69 SER HA . 30066 1 851 . 1 1 69 69 SER HB2 H 1 3.943 0.003 . . . . . A 69 SER HB2 . 30066 1 852 . 1 1 69 69 SER HB3 H 1 4.002 0.000 . . . . . A 69 SER HB3 . 30066 1 853 . 1 1 69 69 SER C C 13 176.956 0.000 . . . . . A 69 SER C . 30066 1 854 . 1 1 69 69 SER CA C 13 62.296 0.049 . . . . . A 69 SER CA . 30066 1 855 . 1 1 69 69 SER CB C 13 62.698 0.035 . . . . . A 69 SER CB . 30066 1 856 . 1 1 69 69 SER N N 15 117.225 0.001 . . . . . A 69 SER N . 30066 1 857 . 1 1 70 70 MET H H 1 7.654 0.011 . . . . . A 70 MET H . 30066 1 858 . 1 1 70 70 MET HA H 1 3.793 0.005 . . . . . A 70 MET HA . 30066 1 859 . 1 1 70 70 MET HB2 H 1 2.325 0.001 . . . . . A 70 MET HB2 . 30066 1 860 . 1 1 70 70 MET HB3 H 1 2.687 0.005 . . . . . A 70 MET HB3 . 30066 1 861 . 1 1 70 70 MET HG2 H 1 1.772 0.000 . . . . . A 70 MET HG2 . 30066 1 862 . 1 1 70 70 MET HG3 H 1 2.506 0.001 . . . . . A 70 MET HG3 . 30066 1 863 . 1 1 70 70 MET HE1 H 1 2.008 0.002 . . . . . A 70 MET HE1 . 30066 1 864 . 1 1 70 70 MET HE2 H 1 2.008 0.002 . . . . . A 70 MET HE2 . 30066 1 865 . 1 1 70 70 MET HE3 H 1 2.008 0.002 . . . . . A 70 MET HE3 . 30066 1 866 . 1 1 70 70 MET C C 13 177.743 0.000 . . . . . A 70 MET C . 30066 1 867 . 1 1 70 70 MET CA C 13 59.864 0.051 . . . . . A 70 MET CA . 30066 1 868 . 1 1 70 70 MET CB C 13 35.005 0.038 . . . . . A 70 MET CB . 30066 1 869 . 1 1 70 70 MET CG C 13 35.052 0.019 . . . . . A 70 MET CG . 30066 1 870 . 1 1 70 70 MET CE C 13 19.518 0.004 . . . . . A 70 MET CE . 30066 1 871 . 1 1 70 70 MET N N 15 124.810 0.018 . . . . . A 70 MET N . 30066 1 872 . 1 1 71 71 VAL H H 1 8.254 0.002 . . . . . A 71 VAL H . 30066 1 873 . 1 1 71 71 VAL HA H 1 3.452 0.000 . . . . . A 71 VAL HA . 30066 1 874 . 1 1 71 71 VAL HB H 1 2.157 0.000 . . . . . A 71 VAL HB . 30066 1 875 . 1 1 71 71 VAL HG11 H 1 0.962 0.002 . . . . . A 71 VAL HG11 . 30066 1 876 . 1 1 71 71 VAL HG12 H 1 0.962 0.002 . . . . . A 71 VAL HG12 . 30066 1 877 . 1 1 71 71 VAL HG13 H 1 0.962 0.002 . . . . . A 71 VAL HG13 . 30066 1 878 . 1 1 71 71 VAL HG21 H 1 0.942 0.001 . . . . . A 71 VAL HG21 . 30066 1 879 . 1 1 71 71 VAL HG22 H 1 0.942 0.001 . . . . . A 71 VAL HG22 . 30066 1 880 . 1 1 71 71 VAL HG23 H 1 0.942 0.001 . . . . . A 71 VAL HG23 . 30066 1 881 . 1 1 71 71 VAL C C 13 178.183 0.000 . . . . . A 71 VAL C . 30066 1 882 . 1 1 71 71 VAL CA C 13 66.681 0.055 . . . . . A 71 VAL CA . 30066 1 883 . 1 1 71 71 VAL CB C 13 31.460 0.019 . . . . . A 71 VAL CB . 30066 1 884 . 1 1 71 71 VAL CG1 C 13 21.311 0.008 . . . . . A 71 VAL CG1 . 30066 1 885 . 1 1 71 71 VAL CG2 C 13 22.758 0.008 . . . . . A 71 VAL CG2 . 30066 1 886 . 1 1 71 71 VAL N N 15 119.271 0.003 . . . . . A 71 VAL N . 30066 1 887 . 1 1 72 72 ALA H H 1 8.226 0.007 . . . . . A 72 ALA H . 30066 1 888 . 1 1 72 72 ALA HA H 1 4.094 0.001 . . . . . A 72 ALA HA . 30066 1 889 . 1 1 72 72 ALA HB1 H 1 1.452 0.000 . . . . . A 72 ALA HB1 . 30066 1 890 . 1 1 72 72 ALA HB2 H 1 1.452 0.000 . . . . . A 72 ALA HB2 . 30066 1 891 . 1 1 72 72 ALA HB3 H 1 1.452 0.000 . . . . . A 72 ALA HB3 . 30066 1 892 . 1 1 72 72 ALA C C 13 180.330 0.000 . . . . . A 72 ALA C . 30066 1 893 . 1 1 72 72 ALA CA C 13 54.817 0.003 . . . . . A 72 ALA CA . 30066 1 894 . 1 1 72 72 ALA CB C 13 17.759 0.020 . . . . . A 72 ALA CB . 30066 1 895 . 1 1 72 72 ALA N N 15 121.877 0.013 . . . . . A 72 ALA N . 30066 1 896 . 1 1 73 73 LEU H H 1 7.698 0.007 . . . . . A 73 LEU H . 30066 1 897 . 1 1 73 73 LEU HA H 1 4.011 0.000 . . . . . A 73 LEU HA . 30066 1 898 . 1 1 73 73 LEU HB2 H 1 1.304 0.000 . . . . . A 73 LEU HB2 . 30066 1 899 . 1 1 73 73 LEU HB3 H 1 2.207 0.001 . . . . . A 73 LEU HB3 . 30066 1 900 . 1 1 73 73 LEU HG H 1 1.309 0.001 . . . . . A 73 LEU HG . 30066 1 901 . 1 1 73 73 LEU HD11 H 1 0.831 0.001 . . . . . A 73 LEU HD11 . 30066 1 902 . 1 1 73 73 LEU HD12 H 1 0.831 0.001 . . . . . A 73 LEU HD12 . 30066 1 903 . 1 1 73 73 LEU HD13 H 1 0.831 0.001 . . . . . A 73 LEU HD13 . 30066 1 904 . 1 1 73 73 LEU HD21 H 1 0.634 0.002 . . . . . A 73 LEU HD21 . 30066 1 905 . 1 1 73 73 LEU HD22 H 1 0.634 0.002 . . . . . A 73 LEU HD22 . 30066 1 906 . 1 1 73 73 LEU HD23 H 1 0.634 0.002 . . . . . A 73 LEU HD23 . 30066 1 907 . 1 1 73 73 LEU C C 13 177.347 0.000 . . . . . A 73 LEU C . 30066 1 908 . 1 1 73 73 LEU CA C 13 58.183 0.018 . . . . . A 73 LEU CA . 30066 1 909 . 1 1 73 73 LEU CB C 13 40.865 0.018 . . . . . A 73 LEU CB . 30066 1 910 . 1 1 73 73 LEU CG C 13 27.183 0.016 . . . . . A 73 LEU CG . 30066 1 911 . 1 1 73 73 LEU CD1 C 13 23.519 0.001 . . . . . A 73 LEU CD1 . 30066 1 912 . 1 1 73 73 LEU CD2 C 13 26.078 0.009 . . . . . A 73 LEU CD2 . 30066 1 913 . 1 1 73 73 LEU N N 15 120.924 0.007 . . . . . A 73 LEU N . 30066 1 914 . 1 1 74 74 VAL H H 1 7.625 0.012 . . . . . A 74 VAL H . 30066 1 915 . 1 1 74 74 VAL HA H 1 3.351 0.000 . . . . . A 74 VAL HA . 30066 1 916 . 1 1 74 74 VAL HB H 1 2.139 0.000 . . . . . A 74 VAL HB . 30066 1 917 . 1 1 74 74 VAL HG11 H 1 0.917 0.001 . . . . . A 74 VAL HG11 . 30066 1 918 . 1 1 74 74 VAL HG12 H 1 0.917 0.001 . . . . . A 74 VAL HG12 . 30066 1 919 . 1 1 74 74 VAL HG13 H 1 0.917 0.001 . . . . . A 74 VAL HG13 . 30066 1 920 . 1 1 74 74 VAL HG21 H 1 1.054 0.000 . . . . . A 74 VAL HG21 . 30066 1 921 . 1 1 74 74 VAL HG22 H 1 1.054 0.000 . . . . . A 74 VAL HG22 . 30066 1 922 . 1 1 74 74 VAL HG23 H 1 1.054 0.000 . . . . . A 74 VAL HG23 . 30066 1 923 . 1 1 74 74 VAL C C 13 177.498 0.000 . . . . . A 74 VAL C . 30066 1 924 . 1 1 74 74 VAL CA C 13 67.501 0.005 . . . . . A 74 VAL CA . 30066 1 925 . 1 1 74 74 VAL CB C 13 31.413 0.014 . . . . . A 74 VAL CB . 30066 1 926 . 1 1 74 74 VAL CG1 C 13 21.526 0.014 . . . . . A 74 VAL CG1 . 30066 1 927 . 1 1 74 74 VAL CG2 C 13 23.660 0.008 . . . . . A 74 VAL CG2 . 30066 1 928 . 1 1 74 74 VAL N N 15 117.342 0.013 . . . . . A 74 VAL N . 30066 1 929 . 1 1 75 75 GLN H H 1 8.238 0.004 . . . . . A 75 GLN H . 30066 1 930 . 1 1 75 75 GLN HA H 1 3.918 0.001 . . . . . A 75 GLN HA . 30066 1 931 . 1 1 75 75 GLN HB2 H 1 2.079 0.001 . . . . . A 75 GLN HB2 . 30066 1 932 . 1 1 75 75 GLN HB3 H 1 2.167 0.000 . . . . . A 75 GLN HB3 . 30066 1 933 . 1 1 75 75 GLN HG2 H 1 2.393 0.000 . . . . . A 75 GLN HG2 . 30066 1 934 . 1 1 75 75 GLN HG3 H 1 2.519 0.001 . . . . . A 75 GLN HG3 . 30066 1 935 . 1 1 75 75 GLN HE21 H 1 6.867 0.001 . . . . . A 75 GLN HE21 . 30066 1 936 . 1 1 75 75 GLN HE22 H 1 7.326 0.001 . . . . . A 75 GLN HE22 . 30066 1 937 . 1 1 75 75 GLN C C 13 179.024 0.000 . . . . . A 75 GLN C . 30066 1 938 . 1 1 75 75 GLN CA C 13 58.921 0.000 . . . . . A 75 GLN CA . 30066 1 939 . 1 1 75 75 GLN CB C 13 28.112 0.022 . . . . . A 75 GLN CB . 30066 1 940 . 1 1 75 75 GLN CG C 13 33.891 0.025 . . . . . A 75 GLN CG . 30066 1 941 . 1 1 75 75 GLN N N 15 116.779 0.005 . . . . . A 75 GLN N . 30066 1 942 . 1 1 75 75 GLN NE2 N 15 111.386 0.004 . . . . . A 75 GLN NE2 . 30066 1 943 . 1 1 76 76 ARG H H 1 7.993 0.008 . . . . . A 76 ARG H . 30066 1 944 . 1 1 76 76 ARG HA H 1 4.194 0.000 . . . . . A 76 ARG HA . 30066 1 945 . 1 1 76 76 ARG HB2 H 1 1.961 0.000 . . . . . A 76 ARG HB2 . 30066 1 946 . 1 1 76 76 ARG HB3 H 1 1.961 0.000 . . . . . A 76 ARG HB3 . 30066 1 947 . 1 1 76 76 ARG HG2 H 1 1.634 0.000 . . . . . A 76 ARG HG2 . 30066 1 948 . 1 1 76 76 ARG HG3 H 1 1.716 0.000 . . . . . A 76 ARG HG3 . 30066 1 949 . 1 1 76 76 ARG HD2 H 1 3.195 0.002 . . . . . A 76 ARG HD2 . 30066 1 950 . 1 1 76 76 ARG HD3 H 1 3.268 0.001 . . . . . A 76 ARG HD3 . 30066 1 951 . 1 1 76 76 ARG C C 13 178.808 0.000 . . . . . A 76 ARG C . 30066 1 952 . 1 1 76 76 ARG CA C 13 59.305 0.026 . . . . . A 76 ARG CA . 30066 1 953 . 1 1 76 76 ARG CB C 13 29.882 0.006 . . . . . A 76 ARG CB . 30066 1 954 . 1 1 76 76 ARG CG C 13 27.262 0.041 . . . . . A 76 ARG CG . 30066 1 955 . 1 1 76 76 ARG CD C 13 43.595 0.035 . . . . . A 76 ARG CD . 30066 1 956 . 1 1 76 76 ARG N N 15 119.349 0.011 . . . . . A 76 ARG N . 30066 1 957 . 1 1 77 77 LEU H H 1 8.153 0.008 . . . . . A 77 LEU H . 30066 1 958 . 1 1 77 77 LEU HA H 1 4.164 0.002 . . . . . A 77 LEU HA . 30066 1 959 . 1 1 77 77 LEU HB2 H 1 1.471 0.000 . . . . . A 77 LEU HB2 . 30066 1 960 . 1 1 77 77 LEU HB3 H 1 1.792 0.002 . . . . . A 77 LEU HB3 . 30066 1 961 . 1 1 77 77 LEU HG H 1 1.941 0.000 . . . . . A 77 LEU HG . 30066 1 962 . 1 1 77 77 LEU HD11 H 1 0.875 0.001 . . . . . A 77 LEU HD11 . 30066 1 963 . 1 1 77 77 LEU HD12 H 1 0.875 0.001 . . . . . A 77 LEU HD12 . 30066 1 964 . 1 1 77 77 LEU HD13 H 1 0.875 0.001 . . . . . A 77 LEU HD13 . 30066 1 965 . 1 1 77 77 LEU HD21 H 1 0.816 0.003 . . . . . A 77 LEU HD21 . 30066 1 966 . 1 1 77 77 LEU HD22 H 1 0.816 0.003 . . . . . A 77 LEU HD22 . 30066 1 967 . 1 1 77 77 LEU HD23 H 1 0.816 0.003 . . . . . A 77 LEU HD23 . 30066 1 968 . 1 1 77 77 LEU C C 13 179.424 0.000 . . . . . A 77 LEU C . 30066 1 969 . 1 1 77 77 LEU CA C 13 56.696 0.118 . . . . . A 77 LEU CA . 30066 1 970 . 1 1 77 77 LEU CB C 13 41.437 0.009 . . . . . A 77 LEU CB . 30066 1 971 . 1 1 77 77 LEU CG C 13 26.506 0.032 . . . . . A 77 LEU CG . 30066 1 972 . 1 1 77 77 LEU CD1 C 13 21.956 0.022 . . . . . A 77 LEU CD1 . 30066 1 973 . 1 1 77 77 LEU CD2 C 13 26.614 0.023 . . . . . A 77 LEU CD2 . 30066 1 974 . 1 1 77 77 LEU N N 15 119.531 0.006 . . . . . A 77 LEU N . 30066 1 975 . 1 1 78 78 LYS H H 1 8.102 0.009 . . . . . A 78 LYS H . 30066 1 976 . 1 1 78 78 LYS HA H 1 4.081 0.000 . . . . . A 78 LYS HA . 30066 1 977 . 1 1 78 78 LYS HB2 H 1 1.782 0.001 . . . . . A 78 LYS HB2 . 30066 1 978 . 1 1 78 78 LYS HB3 H 1 1.823 0.001 . . . . . A 78 LYS HB3 . 30066 1 979 . 1 1 78 78 LYS HG2 H 1 1.585 0.001 . . . . . A 78 LYS HG2 . 30066 1 980 . 1 1 78 78 LYS HG3 H 1 1.397 0.000 . . . . . A 78 LYS HG3 . 30066 1 981 . 1 1 78 78 LYS HD2 H 1 1.602 0.000 . . . . . A 78 LYS HD2 . 30066 1 982 . 1 1 78 78 LYS HD3 H 1 1.602 0.000 . . . . . A 78 LYS HD3 . 30066 1 983 . 1 1 78 78 LYS HE2 H 1 2.932 0.002 . . . . . A 78 LYS HE2 . 30066 1 984 . 1 1 78 78 LYS HE3 H 1 2.932 0.002 . . . . . A 78 LYS HE3 . 30066 1 985 . 1 1 78 78 LYS C C 13 176.983 0.000 . . . . . A 78 LYS C . 30066 1 986 . 1 1 78 78 LYS CA C 13 57.885 0.033 . . . . . A 78 LYS CA . 30066 1 987 . 1 1 78 78 LYS CB C 13 32.625 0.007 . . . . . A 78 LYS CB . 30066 1 988 . 1 1 78 78 LYS CG C 13 25.431 0.014 . . . . . A 78 LYS CG . 30066 1 989 . 1 1 78 78 LYS CD C 13 29.188 0.000 . . . . . A 78 LYS CD . 30066 1 990 . 1 1 78 78 LYS CE C 13 41.902 0.016 . . . . . A 78 LYS CE . 30066 1 991 . 1 1 78 78 LYS N N 15 118.340 0.008 . . . . . A 78 LYS N . 30066 1 992 . 1 1 79 79 ALA H H 1 7.477 0.003 . . . . . A 79 ALA H . 30066 1 993 . 1 1 79 79 ALA HA H 1 4.213 0.000 . . . . . A 79 ALA HA . 30066 1 994 . 1 1 79 79 ALA HB1 H 1 1.354 0.000 . . . . . A 79 ALA HB1 . 30066 1 995 . 1 1 79 79 ALA HB2 H 1 1.354 0.000 . . . . . A 79 ALA HB2 . 30066 1 996 . 1 1 79 79 ALA HB3 H 1 1.354 0.000 . . . . . A 79 ALA HB3 . 30066 1 997 . 1 1 79 79 ALA C C 13 177.246 0.000 . . . . . A 79 ALA C . 30066 1 998 . 1 1 79 79 ALA CA C 13 52.743 0.011 . . . . . A 79 ALA CA . 30066 1 999 . 1 1 79 79 ALA CB C 13 19.116 0.042 . . . . . A 79 ALA CB . 30066 1 1000 . 1 1 79 79 ALA N N 15 121.017 0.003 . . . . . A 79 ALA N . 30066 1 1001 . 1 1 80 80 HIS H H 1 7.939 0.009 . . . . . A 80 HIS H . 30066 1 1002 . 1 1 80 80 HIS HA H 1 4.907 0.003 . . . . . A 80 HIS HA . 30066 1 1003 . 1 1 80 80 HIS HB2 H 1 3.081 0.001 . . . . . A 80 HIS HB2 . 30066 1 1004 . 1 1 80 80 HIS HB3 H 1 3.132 0.001 . . . . . A 80 HIS HB3 . 30066 1 1005 . 1 1 80 80 HIS HD2 H 1 7.144 0.001 . . . . . A 80 HIS HD2 . 30066 1 1006 . 1 1 80 80 HIS HE1 H 1 8.051 0.002 . . . . . A 80 HIS HE1 . 30066 1 1007 . 1 1 80 80 HIS CA C 13 54.151 0.000 . . . . . A 80 HIS CA . 30066 1 1008 . 1 1 80 80 HIS CB C 13 29.851 0.019 . . . . . A 80 HIS CB . 30066 1 1009 . 1 1 80 80 HIS CD2 C 13 120.799 0.004 . . . . . A 80 HIS CD2 . 30066 1 1010 . 1 1 80 80 HIS CE1 C 13 137.655 0.007 . . . . . A 80 HIS CE1 . 30066 1 1011 . 1 1 80 80 HIS N N 15 118.188 0.039 . . . . . A 80 HIS N . 30066 1 1012 . 1 1 81 81 PRO HA H 1 4.458 0.004 . . . . . A 81 PRO HA . 30066 1 1013 . 1 1 81 81 PRO HB2 H 1 1.930 0.000 . . . . . A 81 PRO HB2 . 30066 1 1014 . 1 1 81 81 PRO HB3 H 1 2.311 0.000 . . . . . A 81 PRO HB3 . 30066 1 1015 . 1 1 81 81 PRO HG2 H 1 1.965 0.002 . . . . . A 81 PRO HG2 . 30066 1 1016 . 1 1 81 81 PRO HG3 H 1 1.965 0.002 . . . . . A 81 PRO HG3 . 30066 1 1017 . 1 1 81 81 PRO HD2 H 1 3.622 0.000 . . . . . A 81 PRO HD2 . 30066 1 1018 . 1 1 81 81 PRO HD3 H 1 3.463 0.004 . . . . . A 81 PRO HD3 . 30066 1 1019 . 1 1 81 81 PRO C C 13 177.488 0.000 . . . . . A 81 PRO C . 30066 1 1020 . 1 1 81 81 PRO CA C 13 63.745 0.000 . . . . . A 81 PRO CA . 30066 1 1021 . 1 1 81 81 PRO CB C 13 32.017 0.016 . . . . . A 81 PRO CB . 30066 1 1022 . 1 1 81 81 PRO CG C 13 27.284 0.045 . . . . . A 81 PRO CG . 30066 1 1023 . 1 1 81 81 PRO CD C 13 50.461 0.043 . . . . . A 81 PRO CD . 30066 1 1024 . 1 1 82 82 GLU H H 1 8.949 0.005 . . . . . A 82 GLU H . 30066 1 1025 . 1 1 82 82 GLU HA H 1 4.296 0.000 . . . . . A 82 GLU HA . 30066 1 1026 . 1 1 82 82 GLU HB2 H 1 1.988 0.001 . . . . . A 82 GLU HB2 . 30066 1 1027 . 1 1 82 82 GLU HB3 H 1 2.084 0.001 . . . . . A 82 GLU HB3 . 30066 1 1028 . 1 1 82 82 GLU HG2 H 1 2.274 0.000 . . . . . A 82 GLU HG2 . 30066 1 1029 . 1 1 82 82 GLU HG3 H 1 2.339 0.000 . . . . . A 82 GLU HG3 . 30066 1 1030 . 1 1 82 82 GLU C C 13 176.868 0.000 . . . . . A 82 GLU C . 30066 1 1031 . 1 1 82 82 GLU CA C 13 56.854 0.000 . . . . . A 82 GLU CA . 30066 1 1032 . 1 1 82 82 GLU CB C 13 29.714 0.071 . . . . . A 82 GLU CB . 30066 1 1033 . 1 1 82 82 GLU CG C 13 36.306 0.016 . . . . . A 82 GLU CG . 30066 1 1034 . 1 1 82 82 GLU N N 15 120.872 0.004 . . . . . A 82 GLU N . 30066 1 1035 . 1 1 83 83 GLN H H 1 8.380 0.010 . . . . . A 83 GLN H . 30066 1 1036 . 1 1 83 83 GLN HA H 1 4.351 0.007 . . . . . A 83 GLN HA . 30066 1 1037 . 1 1 83 83 GLN HB2 H 1 2.167 0.001 . . . . . A 83 GLN HB2 . 30066 1 1038 . 1 1 83 83 GLN HB3 H 1 2.007 0.000 . . . . . A 83 GLN HB3 . 30066 1 1039 . 1 1 83 83 GLN HG2 H 1 2.370 0.001 . . . . . A 83 GLN HG2 . 30066 1 1040 . 1 1 83 83 GLN HG3 H 1 2.370 0.001 . . . . . A 83 GLN HG3 . 30066 1 1041 . 1 1 83 83 GLN C C 13 176.537 0.000 . . . . . A 83 GLN C . 30066 1 1042 . 1 1 83 83 GLN CA C 13 55.924 0.031 . . . . . A 83 GLN CA . 30066 1 1043 . 1 1 83 83 GLN CB C 13 29.330 0.035 . . . . . A 83 GLN CB . 30066 1 1044 . 1 1 83 83 GLN CG C 13 33.810 0.025 . . . . . A 83 GLN CG . 30066 1 1045 . 1 1 83 83 GLN N N 15 121.066 0.019 . . . . . A 83 GLN N . 30066 1 1046 . 1 1 84 84 GLY H H 1 8.417 0.001 . . . . . A 84 GLY H . 30066 1 1047 . 1 1 84 84 GLY HA2 H 1 3.974 0.000 . . . . . A 84 GLY HA2 . 30066 1 1048 . 1 1 84 84 GLY HA3 H 1 3.974 0.000 . . . . . A 84 GLY HA3 . 30066 1 1049 . 1 1 84 84 GLY C C 13 174.683 0.000 . . . . . A 84 GLY C . 30066 1 1050 . 1 1 84 84 GLY CA C 13 45.437 0.006 . . . . . A 84 GLY CA . 30066 1 1051 . 1 1 84 84 GLY N N 15 109.760 0.001 . . . . . A 84 GLY N . 30066 1 1052 . 1 1 85 85 GLY H H 1 8.277 0.009 . . . . . A 85 GLY H . 30066 1 1053 . 1 1 85 85 GLY HA2 H 1 3.933 0.001 . . . . . A 85 GLY HA2 . 30066 1 1054 . 1 1 85 85 GLY HA3 H 1 3.933 0.001 . . . . . A 85 GLY HA3 . 30066 1 1055 . 1 1 85 85 GLY C C 13 174.073 0.000 . . . . . A 85 GLY C . 30066 1 1056 . 1 1 85 85 GLY CA C 13 45.329 0.033 . . . . . A 85 GLY CA . 30066 1 1057 . 1 1 85 85 GLY N N 15 108.784 0.013 . . . . . A 85 GLY N . 30066 1 1058 . 1 1 86 86 ALA H H 1 8.184 0.000 . . . . . A 86 ALA H . 30066 1 1059 . 1 1 86 86 ALA HA H 1 4.276 0.000 . . . . . A 86 ALA HA . 30066 1 1060 . 1 1 86 86 ALA HB1 H 1 1.354 0.000 . . . . . A 86 ALA HB1 . 30066 1 1061 . 1 1 86 86 ALA HB2 H 1 1.354 0.000 . . . . . A 86 ALA HB2 . 30066 1 1062 . 1 1 86 86 ALA HB3 H 1 1.354 0.000 . . . . . A 86 ALA HB3 . 30066 1 1063 . 1 1 86 86 ALA C C 13 177.590 0.000 . . . . . A 86 ALA C . 30066 1 1064 . 1 1 86 86 ALA CA C 13 52.517 0.000 . . . . . A 86 ALA CA . 30066 1 1065 . 1 1 86 86 ALA CB C 13 18.967 0.000 . . . . . A 86 ALA CB . 30066 1 1066 . 1 1 86 86 ALA N N 15 123.835 0.004 . . . . . A 86 ALA N . 30066 1 1067 . 1 1 87 87 ALA H H 1 8.229 0.000 . . . . . A 87 ALA H . 30066 1 1068 . 1 1 87 87 ALA HA H 1 4.252 0.000 . . . . . A 87 ALA HA . 30066 1 1069 . 1 1 87 87 ALA HB1 H 1 1.347 0.000 . . . . . A 87 ALA HB1 . 30066 1 1070 . 1 1 87 87 ALA HB2 H 1 1.347 0.000 . . . . . A 87 ALA HB2 . 30066 1 1071 . 1 1 87 87 ALA HB3 H 1 1.347 0.000 . . . . . A 87 ALA HB3 . 30066 1 1072 . 1 1 87 87 ALA C C 13 177.741 0.000 . . . . . A 87 ALA C . 30066 1 1073 . 1 1 87 87 ALA CA C 13 52.502 0.000 . . . . . A 87 ALA CA . 30066 1 1074 . 1 1 87 87 ALA CB C 13 19.131 0.000 . . . . . A 87 ALA CB . 30066 1 1075 . 1 1 87 87 ALA N N 15 122.841 0.002 . . . . . A 87 ALA N . 30066 1 1076 . 1 1 88 88 LEU H H 1 8.090 0.009 . . . . . A 88 LEU H . 30066 1 1077 . 1 1 88 88 LEU HA H 1 4.258 0.008 . . . . . A 88 LEU HA . 30066 1 1078 . 1 1 88 88 LEU HB2 H 1 1.484 0.000 . . . . . A 88 LEU HB2 . 30066 1 1079 . 1 1 88 88 LEU HB3 H 1 1.558 0.000 . . . . . A 88 LEU HB3 . 30066 1 1080 . 1 1 88 88 LEU HG H 1 1.562 0.001 . . . . . A 88 LEU HG . 30066 1 1081 . 1 1 88 88 LEU HD11 H 1 0.877 0.003 . . . . . A 88 LEU HD11 . 30066 1 1082 . 1 1 88 88 LEU HD12 H 1 0.877 0.003 . . . . . A 88 LEU HD12 . 30066 1 1083 . 1 1 88 88 LEU HD13 H 1 0.877 0.003 . . . . . A 88 LEU HD13 . 30066 1 1084 . 1 1 88 88 LEU HD21 H 1 0.813 0.001 . . . . . A 88 LEU HD21 . 30066 1 1085 . 1 1 88 88 LEU HD22 H 1 0.813 0.001 . . . . . A 88 LEU HD22 . 30066 1 1086 . 1 1 88 88 LEU HD23 H 1 0.813 0.001 . . . . . A 88 LEU HD23 . 30066 1 1087 . 1 1 88 88 LEU C C 13 177.390 0.000 . . . . . A 88 LEU C . 30066 1 1088 . 1 1 88 88 LEU CA C 13 55.285 0.000 . . . . . A 88 LEU CA . 30066 1 1089 . 1 1 88 88 LEU CB C 13 42.262 0.029 . . . . . A 88 LEU CB . 30066 1 1090 . 1 1 88 88 LEU CG C 13 26.974 0.023 . . . . . A 88 LEU CG . 30066 1 1091 . 1 1 88 88 LEU CD1 C 13 24.885 0.034 . . . . . A 88 LEU CD1 . 30066 1 1092 . 1 1 88 88 LEU CD2 C 13 23.446 0.018 . . . . . A 88 LEU CD2 . 30066 1 1093 . 1 1 88 88 LEU N N 15 120.936 0.014 . . . . . A 88 LEU N . 30066 1 1094 . 1 1 89 89 GLU H H 1 8.240 0.001 . . . . . A 89 GLU H . 30066 1 1095 . 1 1 89 89 GLU N N 15 121.002 0.009 . . . . . A 89 GLU N . 30066 1 1096 . 2 2 1 1 PNS C28 C 13 73.806 0.001 . . . . . A 101 PNS C28 . 30066 1 1097 . 2 2 1 1 PNS C30 C 13 21.736 0.010 . . . . . A 101 PNS C30 . 30066 1 1098 . 2 2 1 1 PNS C31 C 13 23.524 0.009 . . . . . A 101 PNS C31 . 30066 1 1099 . 2 2 1 1 PNS C32 C 13 76.760 0.043 . . . . . A 101 PNS C32 . 30066 1 1100 . 2 2 1 1 PNS C37 C 13 38.303 0.024 . . . . . A 101 PNS C37 . 30066 1 1101 . 2 2 1 1 PNS C38 C 13 38.127 0.002 . . . . . A 101 PNS C38 . 30066 1 1102 . 2 2 1 1 PNS C42 C 13 45.115 0.003 . . . . . A 101 PNS C42 . 30066 1 1103 . 2 2 1 1 PNS C43 C 13 26.070 0.073 . . . . . A 101 PNS C43 . 30066 1 1104 . 2 2 1 1 PNS H281 H 1 3.373 0.008 . . . . . A 101 PNS H281 . 30066 1 1105 . 2 2 1 1 PNS H282 H 1 3.666 0.000 . . . . . A 101 PNS H282 . 30066 1 1106 . 2 2 1 1 PNS H32 H 1 3.961 0.004 . . . . . A 101 PNS H32 . 30066 1 1107 . 2 2 1 1 PNS H36 H 1 7.976 0.008 . . . . . A 101 PNS H36 . 30066 1 1108 . 2 2 1 1 PNS H41 H 1 8.154 0.004 . . . . . A 101 PNS H41 . 30066 1 1109 . 2 2 1 1 PNS N36 N 15 119.643 0.067 . . . . . A 101 PNS N36 . 30066 1 1110 . 2 2 1 1 PNS N41 N 15 124.156 0.013 . . . . . A 101 PNS N41 . 30066 1 1111 . 2 2 1 1 PNS H371 H 1 3.465 0.005 . . . . . A 101 PNS H371 . 30066 1 1112 . 2 2 1 1 PNS H381 H 1 2.460 0.000 . . . . . A 101 PNS H381 . 30066 1 1113 . 2 2 1 1 PNS H421 H 1 3.280 0.001 . . . . . A 101 PNS H421 . 30066 1 1114 . 2 2 1 1 PNS H431 H 1 2.551 0.000 . . . . . A 101 PNS H431 . 30066 1 1115 . 2 2 1 1 PNS H301 H 1 0.780 0.001 . . . . . A 101 PNS H301 . 30066 1 1116 . 2 2 1 1 PNS H311 H 1 0.811 0.000 . . . . . A 101 PNS H311 . 30066 1 stop_ save_